./transitionstate2 OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 00:09:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
NFREE = 15
IBRION = 1
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.075 0.982 0.642-
2 0.963 0.655 0.780-
3 0.483 0.405 0.435-
4 0.080 0.318 0.776-
5 0.251 0.062 0.491-
6 0.433 0.122 0.837-
7 0.196 0.007 0.816-
8 0.798 0.116 0.585- 20 1.24
9 0.030 0.759 0.330-
10 0.130 0.463 0.388-
11 0.086 0.627 0.310-
12 0.505 0.657 0.174-
13 0.341 0.136 0.398-
14 0.841 0.897 0.813-
15 0.112 0.806 0.058-
16 0.273 0.745 0.339-
17 0.297 0.552 0.738-
18 0.672 0.759 0.834-
19 0.990 0.321 0.535-
20 0.831 0.196 0.635- 8 1.24
21 0.674 0.314 0.463-
22 0.784 0.183 0.370-
23 0.032 0.906 0.752-
24 0.821 0.351 0.779-
25 0.888 0.779 0.689-
26 0.498 0.813 0.740-
27 0.459 0.659 0.737-
28 0.857 0.005 0.349-
29 0.565 0.197 0.314-
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.075322930 0.981878040 0.641782630
0.962536450 0.654540910 0.780146040
0.483143920 0.405147000 0.435152850
0.079527060 0.318271540 0.776387470
0.251131850 0.061915800 0.491472270
0.433019740 0.121620400 0.836937700
0.196078000 0.007272300 0.815855620
0.797841570 0.116029440 0.585334490
0.029805960 0.759267750 0.330251340
0.130280910 0.462818950 0.388134850
0.086395840 0.626703010 0.309596930
0.504661650 0.657418060 0.173840290
0.340982890 0.135720120 0.398311360
0.840737610 0.896805640 0.813140400
0.112403550 0.806061790 0.058286480
0.272802870 0.744934580 0.338574300
0.297142960 0.551758060 0.737649380
0.671848850 0.758647480 0.833530480
0.990018340 0.321391230 0.534787790
0.831455520 0.196039500 0.635423290
0.674099220 0.313553080 0.463305690
0.784227480 0.182778340 0.369617350
0.032007390 0.905713710 0.752065260
0.820638930 0.351362690 0.779077040
0.888373670 0.779415760 0.688636240
0.497526780 0.812941000 0.739521340
0.458751640 0.658725840 0.736732130
0.857316610 0.004761620 0.348575420
0.565212040 0.197247840 0.314285570
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 15 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
quasi-Newton-method for relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 15
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.07532293 0.98187804 0.64178263
0.96253645 0.65454091 0.78014604
0.48314392 0.40514700 0.43515285
0.07952706 0.31827154 0.77638747
0.25113185 0.06191580 0.49147227
0.43301974 0.12162040 0.83693770
0.19607800 0.00727230 0.81585562
0.79784157 0.11602944 0.58533449
0.02980596 0.75926775 0.33025134
0.13028091 0.46281895 0.38813485
0.08639584 0.62670301 0.30959693
0.50466165 0.65741806 0.17384029
0.34098289 0.13572012 0.39831136
0.84073761 0.89680564 0.81314040
0.11240355 0.80606179 0.05828648
0.27280287 0.74493458 0.33857430
0.29714296 0.55175806 0.73764938
0.67184885 0.75864748 0.83353048
0.99001834 0.32139123 0.53478779
0.83145552 0.19603950 0.63542329
0.67409922 0.31355308 0.46330569
0.78422748 0.18277834 0.36961735
0.03200739 0.90571371 0.75206526
0.82063893 0.35136269 0.77907704
0.88837367 0.77941576 0.68863624
0.49752678 0.81294100 0.73952134
0.45875164 0.65872584 0.73673213
0.85731661 0.00476162 0.34857542
0.56521204 0.19724784 0.31428557
position of ions in cartesian coordinates (Angst):
1.12984395 11.78253648 7.70139156
14.43804675 7.85449092 9.36175248
7.24715880 4.86176400 5.22183420
1.19290590 3.81925848 9.31664964
3.76697775 0.74298960 5.89766724
6.49529610 1.45944480 10.04325240
2.94117000 0.08726760 9.79026744
11.96762355 1.39235328 7.02401388
0.44708940 9.11121300 3.96301608
1.95421365 5.55382740 4.65761820
1.29593760 7.52043612 3.71516316
7.56992475 7.88901672 2.08608348
5.11474335 1.62864144 4.77973632
12.61106415 10.76166768 9.75768480
1.68605325 9.67274148 0.69943776
4.09204305 8.93921496 4.06289160
4.45714440 6.62109672 8.85179256
10.07773275 9.10376976 10.00236576
14.85027510 3.85669476 6.41745348
12.47183280 2.35247400 7.62507948
10.11148830 3.76263696 5.55966828
11.76341220 2.19334008 4.43540820
0.48011085 10.86856452 9.02478312
12.30958395 4.21635228 9.34892448
13.32560505 9.35298912 8.26363488
7.46290170 9.75529200 8.87425608
6.88127460 7.90471008 8.84078556
12.85974915 0.05713944 4.18290504
8.47818060 2.36697408 3.77142684
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2429
Maximum index for augmentation-charges 4337 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2845623E+03 (-0.1424446E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1267.98216453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.58619041
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.02365156
eigenvalues EBANDS = -228.72058189
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.56230881 eV
energy without entropy = 284.53865725 energy(sigma->0) = 284.55442496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2534982E+03 (-0.2452795E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1267.98216453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.58619041
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02183308
eigenvalues EBANDS = -482.17333543
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31.06407062 eV
energy without entropy = 31.08590370 energy(sigma->0) = 31.07134832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.7389457E+02 (-0.6327501E+02)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1267.98216453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.58619041
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.06591869
eigenvalues EBANDS = -556.15565560
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.83049778 eV
energy without entropy = -42.89641647 energy(sigma->0) = -42.85247067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1441028E+02 (-0.1086265E+02)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1267.98216453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.58619041
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.18059561
eigenvalues EBANDS = -570.31942272
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.24077919 eV
energy without entropy = -57.06018359 energy(sigma->0) = -57.18058066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1634445E+01 (-0.1538855E+01)
number of electron 63.9999893 magnetization
augmentation part 0.7910170 magnetization
Broyden mixing:
rms(total) = 0.26101E+01 rms(broyden)= 0.26088E+01
rms(prec ) = 0.37108E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1267.98216453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.58619041
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17150328
eigenvalues EBANDS = -571.96295981
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87522396 eV
energy without entropy = -58.70372067 energy(sigma->0) = -58.81805620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5639373E+02 (-0.6618949E+02)
number of electron 64.0000021 magnetization
augmentation part -2.1241087 magnetization
Broyden mixing:
rms(total) = 0.47514E+01 rms(broyden)= 0.47488E+01
rms(prec ) = 0.64493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3407
0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1413.51795768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.71410085
PAW double counting = 1868.90466687 -1769.65935445
entropy T*S EENTRO = -0.02563415
eigenvalues EBANDS = -490.32059892
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.26895433 eV
energy without entropy = -115.24332018 energy(sigma->0) = -115.26040961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.6243196E+02 (-0.5554387E+01)
number of electron 63.9999959 magnetization
augmentation part -1.1395621 magnetization
Broyden mixing:
rms(total) = 0.27468E+01 rms(broyden)= 0.27457E+01
rms(prec ) = 0.37328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2560
0.2560 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1313.70059904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.08530018
PAW double counting = 1732.18330023 -1632.23094653
entropy T*S EENTRO = 0.03894719
eigenvalues EBANDS = -523.84882323
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.83699805 eV
energy without entropy = -52.87594524 energy(sigma->0) = -52.84998045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.6283468E+01 (-0.3673887E+01)
number of electron 63.9999940 magnetization
augmentation part -0.8441030 magnetization
Broyden mixing:
rms(total) = 0.24408E+01 rms(broyden)= 0.24402E+01
rms(prec ) = 0.33605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2843
0.3613 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1307.93347444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.76252862
PAW double counting = 1726.88029627 -1626.87548448
entropy T*S EENTRO = 0.06465469
eigenvalues EBANDS = -523.08787362
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.55352982 eV
energy without entropy = -46.61818451 energy(sigma->0) = -46.57508138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) : 0.2265623E+01 (-0.5019265E+00)
number of electron 63.9999959 magnetization
augmentation part -1.1492884 magnetization
Broyden mixing:
rms(total) = 0.23291E+01 rms(broyden)= 0.23286E+01
rms(prec ) = 0.31857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3124
0.3247 0.3247 0.3001 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1312.07036580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.94330548
PAW double counting = 1716.65020763 -1616.69765623
entropy T*S EENTRO = 0.02433536
eigenvalues EBANDS = -516.77355597
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.28790637 eV
energy without entropy = -44.31224173 energy(sigma->0) = -44.29601816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.3335816E+01 (-0.2437631E+00)
number of electron 63.9999980 magnetization
augmentation part -1.3194318 magnetization
Broyden mixing:
rms(total) = 0.20634E+01 rms(broyden)= 0.20629E+01
rms(prec ) = 0.27849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3545
0.4010 0.4010 0.3870 0.3870 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1306.98255881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.70433543
PAW double counting = 1688.22825484 -1588.22614313
entropy T*S EENTRO = -0.19623088
eigenvalues EBANDS = -518.11557064
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.95209004 eV
energy without entropy = -40.75585916 energy(sigma->0) = -40.88667975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.4871513E+01 (-0.7657458E+01)
number of electron 63.9999890 magnetization
augmentation part 0.0801367 magnetization
Broyden mixing:
rms(total) = 0.23577E+01 rms(broyden)= 0.23547E+01
rms(prec ) = 0.33014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3569
0.5514 0.3466 0.3466 0.3825 0.3825 0.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1289.83810726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.69153566
PAW double counting = 1635.69585386 -1535.50660830
entropy T*S EENTRO = -0.04357726
eigenvalues EBANDS = -539.45852244
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.82360259 eV
energy without entropy = -45.78002533 energy(sigma->0) = -45.80907684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.9369299E+00 (-0.1147262E+01)
number of electron 63.9999923 magnetization
augmentation part 0.0563128 magnetization
Broyden mixing:
rms(total) = 0.21373E+01 rms(broyden)= 0.21364E+01
rms(prec ) = 0.29774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4225
1.1738 0.3600 0.3600 0.3250 0.3250 0.2647 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1288.19180099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.37364237
PAW double counting = 1637.70580464 -1537.51472093
entropy T*S EENTRO = -0.11135574
eigenvalues EBANDS = -539.78406515
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.88667265 eV
energy without entropy = -44.77531691 energy(sigma->0) = -44.84955407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.2711489E+01 (-0.5183488E+00)
number of electron 63.9999982 magnetization
augmentation part -0.8827942 magnetization
Broyden mixing:
rms(total) = 0.31487E+01 rms(broyden)= 0.31477E+01
rms(prec ) = 0.42943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4012
1.2230 0.3753 0.3753 0.3643 0.2931 0.2931 0.1426 0.1426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1296.83214870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.74449455
PAW double counting = 1681.23986488 -1581.08038378
entropy T*S EENTRO = 0.08287795
eigenvalues EBANDS = -528.96571124
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.17518319 eV
energy without entropy = -42.25806115 energy(sigma->0) = -42.20280918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) : 0.1944577E+01 (-0.3346739E+00)
number of electron 63.9999928 magnetization
augmentation part -0.2013086 magnetization
Broyden mixing:
rms(total) = 0.17024E+01 rms(broyden)= 0.17008E+01
rms(prec ) = 0.23639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3848
1.2117 0.3936 0.3936 0.4185 0.2974 0.2974 0.2103 0.1203 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.66041107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.70163251
PAW double counting = 1691.99561137 -1591.81543827
entropy T*S EENTRO = -0.15526962
eigenvalues EBANDS = -527.93255434
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.23060628 eV
energy without entropy = -40.07533665 energy(sigma->0) = -40.17884973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2153615E+00 (-0.5015130E+00)
number of electron 63.9999925 magnetization
augmentation part -0.6301708 magnetization
Broyden mixing:
rms(total) = 0.17214E+01 rms(broyden)= 0.17179E+01
rms(prec ) = 0.24018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3819
1.3461 0.3879 0.3879 0.4452 0.3081 0.3081 0.1843 0.1843 0.1334 0.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1299.27351907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.77238405
PAW double counting = 1722.23814269 -1622.09800475
entropy T*S EENTRO = 0.01127608
eigenvalues EBANDS = -524.30134697
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.01524481 eV
energy without entropy = -40.02652090 energy(sigma->0) = -40.01900351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.9844287E+00 (-0.4457615E+00)
number of electron 63.9999943 magnetization
augmentation part -0.8097992 magnetization
Broyden mixing:
rms(total) = 0.21122E+01 rms(broyden)= 0.21116E+01
rms(prec ) = 0.29315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3965
1.3974 0.7736 0.3759 0.3759 0.3072 0.3072 0.2181 0.2181 0.1395 0.1395
0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1301.15246713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.75078908
PAW double counting = 1736.17547606 -1636.04902901
entropy T*S EENTRO = 0.08212311
eigenvalues EBANDS = -523.44238871
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.99967346 eV
energy without entropy = -41.08179657 energy(sigma->0) = -41.02704783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1588296E+01 (-0.3863207E+00)
number of electron 63.9999927 magnetization
augmentation part -0.2212607 magnetization
Broyden mixing:
rms(total) = 0.95673E+00 rms(broyden)= 0.95258E+00
rms(prec ) = 0.13436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4096
1.6587 0.8757 0.3742 0.3742 0.3215 0.3215 0.2290 0.2290 0.1458 0.1458
0.1197 0.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1296.74050854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.48418002
PAW double counting = 1716.93583735 -1616.79127303
entropy T*S EENTRO = -0.08921063
eigenvalues EBANDS = -525.84622528
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.41137697 eV
energy without entropy = -39.32216634 energy(sigma->0) = -39.38164009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.1461437E+00 (-0.1822709E+00)
number of electron 63.9999918 magnetization
augmentation part -0.3830905 magnetization
Broyden mixing:
rms(total) = 0.12463E+01 rms(broyden)= 0.12456E+01
rms(prec ) = 0.17316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4010
1.7529 0.9311 0.3751 0.3751 0.3110 0.3110 0.2556 0.2556 0.1730 0.1315
0.1315 0.1048 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1296.47998593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.39105273
PAW double counting = 1725.38357689 -1625.22708590
entropy T*S EENTRO = -0.14069419
eigenvalues EBANDS = -526.12020744
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.55752069 eV
energy without entropy = -39.41682650 energy(sigma->0) = -39.51062263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1518002E+00 (-0.2944069E+00)
number of electron 63.9999932 magnetization
augmentation part -0.2042068 magnetization
Broyden mixing:
rms(total) = 0.14517E+01 rms(broyden)= 0.14504E+01
rms(prec ) = 0.20591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3750
1.7532 0.9364 0.3751 0.3751 0.2972 0.2972 0.2502 0.2502 0.1667 0.1458
0.1458 0.1171 0.1077 0.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.74355980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.25352860
PAW double counting = 1717.36462762 -1617.20708683
entropy T*S EENTRO = -0.09616614
eigenvalues EBANDS = -526.91648754
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.70932094 eV
energy without entropy = -39.61315480 energy(sigma->0) = -39.67726556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) : 0.3441038E+00 (-0.1163790E-01)
number of electron 63.9999936 magnetization
augmentation part -0.2723405 magnetization
Broyden mixing:
rms(total) = 0.11760E+01 rms(broyden)= 0.11759E+01
rms(prec ) = 0.16653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3833
1.7714 0.8636 0.3800 0.3800 0.3297 0.3297 0.3479 0.3479 0.2224 0.2224
0.1363 0.1284 0.1284 0.0807 0.0807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1296.37483263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.27352716
PAW double counting = 1719.58933685 -1619.43711622
entropy T*S EENTRO = -0.12087109
eigenvalues EBANDS = -525.93108433
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.36521713 eV
energy without entropy = -39.24434603 energy(sigma->0) = -39.32492676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2830428E+00 (-0.8565734E-01)
number of electron 63.9999942 magnetization
augmentation part -0.3371366 magnetization
Broyden mixing:
rms(total) = 0.12638E+01 rms(broyden)= 0.12633E+01
rms(prec ) = 0.18084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4083
1.8609 1.0371 0.5246 0.5246 0.3766 0.3766 0.3249 0.3249 0.2377 0.2377
0.1442 0.1442 0.1303 0.1303 0.0790 0.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.91103510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.23908341
PAW double counting = 1713.11232821 -1612.95547401
entropy T*S EENTRO = -0.23139502
eigenvalues EBANDS = -526.53759054
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.64825990 eV
energy without entropy = -39.41686488 energy(sigma->0) = -39.57112823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1903330E+00 (-0.8580464E-01)
number of electron 63.9999925 magnetization
augmentation part -0.1424882 magnetization
Broyden mixing:
rms(total) = 0.12817E+01 rms(broyden)= 0.12815E+01
rms(prec ) = 0.18020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4286
1.6257 1.6257 0.6228 0.6228 0.3760 0.3760 0.3300 0.3300 0.2288 0.2288
0.2311 0.1333 0.1333 0.1319 0.1319 0.0792 0.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1294.63009137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.07502837
PAW double counting = 1713.20902745 -1613.03319536
entropy T*S EENTRO = -0.12852112
eigenvalues EBANDS = -527.58599799
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.45792687 eV
energy without entropy = -39.32940575 energy(sigma->0) = -39.41508650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2045731E+00 (-0.1061441E+00)
number of electron 63.9999923 magnetization
augmentation part -0.2986354 magnetization
Broyden mixing:
rms(total) = 0.91572E+00 rms(broyden)= 0.91479E+00
rms(prec ) = 0.12481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4256
1.9903 1.3869 0.6167 0.6167 0.3759 0.3759 0.3622 0.3622 0.2314 0.2314
0.2106 0.2106 0.1326 0.1326 0.1331 0.1331 0.0791 0.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1294.78375415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.98594789
PAW double counting = 1715.71176074 -1615.53919615
entropy T*S EENTRO = -0.18275710
eigenvalues EBANDS = -527.08117820
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.25335382 eV
energy without entropy = -39.07059672 energy(sigma->0) = -39.19243478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1060623E+00 (-0.2781600E-01)
number of electron 63.9999934 magnetization
augmentation part -0.4128061 magnetization
Broyden mixing:
rms(total) = 0.68405E+00 rms(broyden)= 0.68371E+00
rms(prec ) = 0.95517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4295
2.0233 1.5992 0.6496 0.6496 0.3758 0.3758 0.3690 0.3690 0.2302 0.2302
0.2540 0.2540 0.1328 0.1328 0.1352 0.1352 0.0790 0.0790 0.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.43779714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.97276222
PAW double counting = 1715.01094608 -1614.84466271
entropy T*S EENTRO = -0.23120190
eigenvalues EBANDS = -526.25316118
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14729147 eV
energy without entropy = -38.91608957 energy(sigma->0) = -39.07022417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2203341E-01 (-0.4390193E-01)
number of electron 63.9999948 magnetization
augmentation part -0.4822535 magnetization
Broyden mixing:
rms(total) = 0.77187E+00 rms(broyden)= 0.77096E+00
rms(prec ) = 0.10869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4238
2.0642 1.6644 0.6219 0.6219 0.3758 0.3758 0.3808 0.3477 0.3477 0.2305
0.2305 0.2680 0.1455 0.1455 0.1348 0.1348 0.1262 0.0791 0.0791 0.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.11711140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.92947128
PAW double counting = 1710.29816354 -1610.13075132
entropy T*S EENTRO = -0.29118398
eigenvalues EBANDS = -526.49373615
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16932489 eV
energy without entropy = -38.87814090 energy(sigma->0) = -39.07226356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.4949528E-01 (-0.1006584E-01)
number of electron 63.9999957 magnetization
augmentation part -0.6045017 magnetization
Broyden mixing:
rms(total) = 0.11287E+01 rms(broyden)= 0.11284E+01
rms(prec ) = 0.15518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4062
2.0501 1.6882 0.5987 0.5987 0.3759 0.3759 0.3879 0.3438 0.3438 0.2875
0.2302 0.2302 0.1475 0.1475 0.1204 0.1204 0.1238 0.1238 0.0791 0.0791
0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.27034565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.93034923
PAW double counting = 1708.31085357 -1608.14355461
entropy T*S EENTRO = -0.29836977
eigenvalues EBANDS = -526.38357610
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.21882016 eV
energy without entropy = -38.92045040 energy(sigma->0) = -39.11936358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.5007584E-01 (-0.7493378E-03)
number of electron 63.9999954 magnetization
augmentation part -0.5755021 magnetization
Broyden mixing:
rms(total) = 0.99961E+00 rms(broyden)= 0.99960E+00
rms(prec ) = 0.13784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4259
2.0279 1.6984 0.6681 0.6681 0.3762 0.3762 0.5310 0.3796 0.3796 0.2342
0.2342 0.2845 0.2845 0.2226 0.2226 0.1324 0.1324 0.1304 0.1304 0.0791
0.0791 0.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.17906062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.94055167
PAW double counting = 1708.01213243 -1607.84299582
entropy T*S EENTRO = -0.30461313
eigenvalues EBANDS = -526.43058199
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16874433 eV
energy without entropy = -38.86413119 energy(sigma->0) = -39.06720661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9343692E-01 (-0.6214258E-01)
number of electron 63.9999937 magnetization
augmentation part -0.5294771 magnetization
Broyden mixing:
rms(total) = 0.39047E+00 rms(broyden)= 0.38732E+00
rms(prec ) = 0.51893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4269
2.1110 1.5563 0.7554 0.7554 0.3762 0.3762 0.4763 0.4763 0.3199 0.3199
0.3208 0.3208 0.2336 0.2336 0.2038 0.2038 0.1324 0.1324 0.1299 0.1299
0.0791 0.0791 0.0972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.40776252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.94091954
PAW double counting = 1710.48547105 -1610.31232481
entropy T*S EENTRO = -0.28728672
eigenvalues EBANDS = -526.13014709
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07530740 eV
energy without entropy = -38.78802069 energy(sigma->0) = -38.97954517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.1422838E+00 (-0.1672224E-01)
number of electron 63.9999928 magnetization
augmentation part -0.4950546 magnetization
Broyden mixing:
rms(total) = 0.95075E+00 rms(broyden)= 0.95037E+00
rms(prec ) = 0.12996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4476
2.1929 1.3098 0.9256 0.9256 0.7770 0.3763 0.3763 0.4057 0.4057 0.3724
0.3724 0.3204 0.3204 0.2331 0.2331 0.2075 0.2075 0.1324 0.1324 0.1301
0.1301 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.36469185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.91565943
PAW double counting = 1713.23010105 -1613.05593201
entropy T*S EENTRO = -0.19923270
eigenvalues EBANDS = -526.37931827
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.21759119 eV
energy without entropy = -39.01835849 energy(sigma->0) = -39.15118029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1338052E+00 (-0.4149198E-01)
number of electron 63.9999947 magnetization
augmentation part -0.6190186 magnetization
Broyden mixing:
rms(total) = 0.23014E+00 rms(broyden)= 0.22794E+00
rms(prec ) = 0.30288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4592
2.1261 1.6364 1.0145 1.0145 0.7406 0.3763 0.3763 0.3990 0.3990 0.4232
0.4232 0.3319 0.3319 0.2332 0.2332 0.2338 0.2031 0.2031 0.1324 0.1324
0.1300 0.1300 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.90015019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.96930992
PAW double counting = 1712.18635051 -1612.02153613
entropy T*S EENTRO = -0.31983947
eigenvalues EBANDS = -525.63374378
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.08378599 eV
energy without entropy = -38.76394652 energy(sigma->0) = -38.97717284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1163477E+00 (-0.2202993E-01)
number of electron 63.9999943 magnetization
augmentation part -0.4269931 magnetization
Broyden mixing:
rms(total) = 0.73900E+00 rms(broyden)= 0.73843E+00
rms(prec ) = 0.10333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4639
2.1607 1.9332 0.9558 0.9558 0.6894 0.3763 0.3763 0.5453 0.5453 0.3594
0.3594 0.3404 0.3404 0.2328 0.2328 0.2357 0.2357 0.2035 0.2035 0.1324
0.1324 0.1300 0.1300 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1294.79932446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.87464070
PAW double counting = 1707.23890708 -1607.06870350
entropy T*S EENTRO = -0.25442123
eigenvalues EBANDS = -526.82705542
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.20013369 eV
energy without entropy = -38.94571246 energy(sigma->0) = -39.11532661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 542
total energy-change (2. order) : 0.7360772E-01 (-0.2121439E-01)
number of electron 63.9999955 magnetization
augmentation part -0.6497008 magnetization
Broyden mixing:
rms(total) = 0.65504E+00 rms(broyden)= 0.65479E+00
rms(prec ) = 0.88931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4852
2.4875 2.0111 0.9466 0.9466 0.9412 0.3763 0.3763 0.5402 0.5402 0.3908
0.3908 0.3565 0.3565 0.3619 0.2330 0.2330 0.2744 0.2090 0.2090 0.1324
0.1324 0.1300 0.1300 0.1400 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.56787814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.90208534
PAW double counting = 1708.50710864 -1608.34447413
entropy T*S EENTRO = -0.32441968
eigenvalues EBANDS = -525.93477116
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12652598 eV
energy without entropy = -38.80210630 energy(sigma->0) = -39.01838608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2127560E-01 (-0.2482777E-01)
number of electron 63.9999941 magnetization
augmentation part -0.5801816 magnetization
Broyden mixing:
rms(total) = 0.28154E+00 rms(broyden)= 0.27986E+00
rms(prec ) = 0.38631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4887
2.5834 2.1107 0.9814 0.9814 0.8339 0.8339 0.3763 0.3763 0.3890 0.3890
0.3850 0.3850 0.3602 0.3602 0.2330 0.2330 0.2711 0.2209 0.2209 0.1947
0.1846 0.1324 0.1324 0.1300 0.1300 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.47068591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.88957013
PAW double counting = 1710.32156455 -1610.15412117
entropy T*S EENTRO = -0.29963535
eigenvalues EBANDS = -526.02776577
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.10525038 eV
energy without entropy = -38.80561503 energy(sigma->0) = -39.00537193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1073259E-01 (-0.3121478E-02)
number of electron 63.9999939 magnetization
augmentation part -0.5063659 magnetization
Broyden mixing:
rms(total) = 0.14290E+00 rms(broyden)= 0.14272E+00
rms(prec ) = 0.19877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5300
3.1051 2.2065 1.0533 1.0533 0.9963 0.9963 0.3763 0.3763 0.3883 0.3883
0.4658 0.4658 0.4088 0.3500 0.3500 0.2330 0.2330 0.2803 0.2803 0.2123
0.2123 0.1324 0.1324 0.1587 0.1300 0.1300 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.02238413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84390116
PAW double counting = 1708.96528774 -1608.79403529
entropy T*S EENTRO = -0.29466354
eigenvalues EBANDS = -526.44991206
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11598296 eV
energy without entropy = -38.82131943 energy(sigma->0) = -39.01776178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.1887420E-02 (-0.3513497E-02)
number of electron 63.9999945 magnetization
augmentation part -0.5776789 magnetization
Broyden mixing:
rms(total) = 0.15121E+00 rms(broyden)= 0.15096E+00
rms(prec ) = 0.20549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5563
3.4192 2.2734 1.4893 1.0142 1.0142 0.7603 0.7603 0.3763 0.3763 0.5876
0.3870 0.3870 0.3581 0.3581 0.3580 0.3580 0.2330 0.2330 0.3075 0.2717
0.2132 0.2132 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.14407825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83754598
PAW double counting = 1708.69475888 -1608.52402455
entropy T*S EENTRO = -0.32228360
eigenvalues EBANDS = -526.29561199
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11787038 eV
energy without entropy = -38.79558679 energy(sigma->0) = -39.01044252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2463985E-02 (-0.4249364E-02)
number of electron 63.9999939 magnetization
augmentation part -0.5337824 magnetization
Broyden mixing:
rms(total) = 0.18185E+00 rms(broyden)= 0.18158E+00
rms(prec ) = 0.24824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5676
3.5683 2.3819 1.4578 1.0101 1.0101 0.8871 0.8871 0.3763 0.3763 0.5394
0.5394 0.3871 0.3871 0.3569 0.3569 0.3275 0.3275 0.2330 0.2330 0.3162
0.2697 0.2130 0.2130 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791
0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.05271803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83609832
PAW double counting = 1709.83667118 -1609.66394273
entropy T*S EENTRO = -0.29862022
eigenvalues EBANDS = -526.41364603
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12033437 eV
energy without entropy = -38.82171415 energy(sigma->0) = -39.02079430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 523
total energy-change (2. order) : 0.3642808E-03 (-0.7195319E-03)
number of electron 63.9999942 magnetization
augmentation part -0.5738517 magnetization
Broyden mixing:
rms(total) = 0.14995E+00 rms(broyden)= 0.14992E+00
rms(prec ) = 0.20797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5995
3.7915 2.6076 1.5586 1.1543 0.9637 0.9637 0.8003 0.8003 0.7920 0.3763
0.3763 0.3867 0.3867 0.3578 0.3578 0.3791 0.3791 0.3266 0.3266 0.2330
0.2330 0.2651 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791
0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.21757860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84132215
PAW double counting = 1710.48253428 -1610.31198110
entropy T*S EENTRO = -0.30813496
eigenvalues EBANDS = -526.24195502
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11997009 eV
energy without entropy = -38.81183513 energy(sigma->0) = -39.01725844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2708614E-02 (-0.1934645E-03)
number of electron 63.9999942 magnetization
augmentation part -0.5618250 magnetization
Broyden mixing:
rms(total) = 0.65103E-01 rms(broyden)= 0.65036E-01
rms(prec ) = 0.90157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6194
4.1502 2.5644 1.8349 0.9810 0.9810 1.0478 1.0478 1.0010 0.3763 0.3763
0.5494 0.5494 0.3867 0.3867 0.3582 0.3582 0.3610 0.3610 0.3341 0.3341
0.2330 0.2330 0.2673 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300
0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.15085732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83892098
PAW double counting = 1710.56812639 -1610.39725117
entropy T*S EENTRO = -0.30974854
eigenvalues EBANDS = -526.30227497
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11726147 eV
energy without entropy = -38.80751293 energy(sigma->0) = -39.01401196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) :-0.1435154E-02 (-0.2345079E-03)
number of electron 63.9999942 magnetization
augmentation part -0.5417035 magnetization
Broyden mixing:
rms(total) = 0.42447E-01 rms(broyden)= 0.42288E-01
rms(prec ) = 0.58843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
4.4132 2.7050 2.1033 1.3691 0.9834 0.9834 0.9459 0.9459 0.6253 0.6253
0.3763 0.3763 0.3866 0.3866 0.4333 0.4333 0.3580 0.3580 0.3380 0.3273
0.3273 0.2330 0.2330 0.2668 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300
0.1300 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.04102530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83147532
PAW double counting = 1710.33484289 -1610.16265566
entropy T*S EENTRO = -0.30871044
eigenvalues EBANDS = -526.40844658
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11869663 eV
energy without entropy = -38.80998619 energy(sigma->0) = -39.01579315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4404066E-03 (-0.2627835E-04)
number of electron 63.9999942 magnetization
augmentation part -0.5477172 magnetization
Broyden mixing:
rms(total) = 0.22996E-01 rms(broyden)= 0.22987E-01
rms(prec ) = 0.32008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6594
4.7061 2.6650 2.1203 1.5599 0.9849 0.9849 0.9530 0.9530 0.6923 0.6923
0.3763 0.3763 0.3866 0.3866 0.5056 0.5056 0.4172 0.3578 0.3578 0.3414
0.3285 0.3285 0.2330 0.2330 0.2668 0.2131 0.2131 0.1324 0.1324 0.1601
0.1300 0.1300 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.05233036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.82987876
PAW double counting = 1710.40688767 -1610.23463636
entropy T*S EENTRO = -0.31062287
eigenvalues EBANDS = -526.39413702
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11913703 eV
energy without entropy = -38.80851416 energy(sigma->0) = -39.01559608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.1589141E-03 (-0.1055793E-03)
number of electron 63.9999943 magnetization
augmentation part -0.5607325 magnetization
Broyden mixing:
rms(total) = 0.33427E-01 rms(broyden)= 0.33387E-01
rms(prec ) = 0.45309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6818
4.8085 2.9963 2.0046 1.8443 0.9801 0.9801 1.0494 1.0494 0.7310 0.7310
0.3763 0.3763 0.5892 0.5892 0.3866 0.3866 0.4251 0.4251 0.3580 0.3580
0.3448 0.3287 0.3287 0.2330 0.2330 0.2667 0.2131 0.2131 0.1324 0.1324
0.1601 0.1300 0.1300 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.09328858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83132180
PAW double counting = 1710.46057297 -1610.28872189
entropy T*S EENTRO = -0.31462559
eigenvalues EBANDS = -526.35037780
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11929595 eV
energy without entropy = -38.80467036 energy(sigma->0) = -39.01442075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.5625606E-04 (-0.4838816E-04)
number of electron 63.9999942 magnetization
augmentation part -0.5545334 magnetization
Broyden mixing:
rms(total) = 0.62553E-02 rms(broyden)= 0.61947E-02
rms(prec ) = 0.87603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6966
5.0001 3.1215 2.3158 1.7756 0.9811 0.9811 1.0738 0.9130 0.9130 0.7777
0.6618 0.6618 0.3763 0.3763 0.3866 0.3866 0.4424 0.4424 0.3579 0.3579
0.2330 0.2330 0.3569 0.3569 0.3291 0.3291 0.2667 0.2131 0.2131 0.1324
0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.08260316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83133935
PAW double counting = 1710.49287601 -1610.32070476
entropy T*S EENTRO = -0.31200440
eigenvalues EBANDS = -526.36396587
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11923969 eV
energy without entropy = -38.80723529 energy(sigma->0) = -39.01523823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8449029E-04 (-0.2565838E-05)
number of electron 63.9999942 magnetization
augmentation part -0.5559568 magnetization
Broyden mixing:
rms(total) = 0.23533E-02 rms(broyden)= 0.23392E-02
rms(prec ) = 0.32375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
5.4679 3.3540 2.3726 1.9027 1.3161 0.9829 0.9829 0.8769 0.8769 0.8123
0.8123 0.3763 0.3763 0.6275 0.6275 0.3866 0.3866 0.4413 0.4413 0.3580
0.3580 0.2330 0.2330 0.3285 0.3285 0.3502 0.3502 0.2667 0.2131 0.2131
0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.08874540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83175689
PAW double counting = 1710.48596045 -1610.31367163
entropy T*S EENTRO = -0.31245770
eigenvalues EBANDS = -526.35798994
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11932418 eV
energy without entropy = -38.80686648 energy(sigma->0) = -39.01517162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3375906E-04 (-0.1681684E-05)
number of electron 63.9999943 magnetization
augmentation part -0.5565592 magnetization
Broyden mixing:
rms(total) = 0.52025E-02 rms(broyden)= 0.51919E-02
rms(prec ) = 0.71116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
5.5226 3.4563 2.4565 1.9947 1.2758 1.0894 1.0894 0.9803 0.9803 0.8192
0.8192 0.3763 0.3763 0.6090 0.6090 0.3866 0.3866 0.4999 0.4387 0.4387
0.3579 0.3579 0.2330 0.2330 0.3287 0.3287 0.3484 0.3484 0.2667 0.2131
0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.09670680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83204371
PAW double counting = 1710.46637232 -1610.29410846
entropy T*S EENTRO = -0.31219272
eigenvalues EBANDS = -526.35058914
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11935794 eV
energy without entropy = -38.80716522 energy(sigma->0) = -39.01529370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 258
total energy-change (2. order) :-0.3083536E-04 (-0.4645828E-05)
number of electron 63.9999942 magnetization
augmentation part -0.5562521 magnetization
Broyden mixing:
rms(total) = 0.12697E-01 rms(broyden)= 0.12689E-01
rms(prec ) = 0.17438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7328
5.5647 3.4276 2.4244 2.1168 1.1807 1.1807 0.9809 0.9809 0.9938 0.8674
0.8674 0.3763 0.3763 0.6518 0.6518 0.3866 0.3866 0.5518 0.4442 0.4442
0.3579 0.3579 0.2330 0.2330 0.3287 0.3287 0.3471 0.3471 0.2667 0.2912
0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.09408170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83182218
PAW double counting = 1710.42980621 -1610.25743728
entropy T*S EENTRO = -0.31202816
eigenvalues EBANDS = -526.35329318
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11938878 eV
energy without entropy = -38.80736062 energy(sigma->0) = -39.01537939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) : 0.2437670E-04 (-0.3559120E-05)
number of electron 63.9999942 magnetization
augmentation part -0.5552377 magnetization
Broyden mixing:
rms(total) = 0.34711E-02 rms(broyden)= 0.34554E-02
rms(prec ) = 0.47296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7574
5.7459 3.3946 2.3926 2.3926 1.5231 1.1538 1.1538 0.9819 0.9819 0.9622
0.9622 0.6792 0.6792 0.3763 0.3763 0.5603 0.5603 0.3866 0.3866 0.4491
0.3580 0.3580 0.2330 0.2330 0.3871 0.3871 0.3284 0.3284 0.3540 0.3540
0.2667 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791
0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.08882340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83161035
PAW double counting = 1710.38724391 -1610.21488557
entropy T*S EENTRO = -0.31213268
eigenvalues EBANDS = -526.35820015
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11936440 eV
energy without entropy = -38.80723173 energy(sigma->0) = -39.01532018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 258
total energy-change (2. order) :-0.2359690E-04 (-0.3067518E-05)
number of electron 63.9999943 magnetization
augmentation part -0.5558723 magnetization
Broyden mixing:
rms(total) = 0.68742E-02 rms(broyden)= 0.68635E-02
rms(prec ) = 0.94612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7829
5.9721 3.8039 2.5915 1.9818 1.9818 1.2099 1.2099 0.9812 0.9812 1.0411
1.0411 0.7078 0.7078 0.3763 0.3763 0.5994 0.5994 0.3866 0.3866 0.5133
0.3580 0.3580 0.4435 0.4115 0.4115 0.2330 0.2330 0.3285 0.3285 0.3461
0.3461 0.2667 0.2131 0.2131 0.1324 0.1324 0.0791 0.0791 0.1601 0.1300
0.1300 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.09032695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83176620
PAW double counting = 1710.35802227 -1610.18571285
entropy T*S EENTRO = -0.31261517
eigenvalues EBANDS = -526.35634464
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11938800 eV
energy without entropy = -38.80677282 energy(sigma->0) = -39.01518294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2686498E-05 (-0.1518466E-05)
number of electron 63.9999943 magnetization
augmentation part -0.5558723 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -457.01016829
-Hartree energ DENC = -1295.09479271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83191298
PAW double counting = 1710.36402176 -1610.19172508
entropy T*S EENTRO = -0.31254919
eigenvalues EBANDS = -526.35207621
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11938531 eV
energy without entropy = -38.80683612 energy(sigma->0) = -39.01520225
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8355 2 -74.0394 3 -74.1420 4 -96.2502 5 -95.8710
6 -96.0792 7 -95.5936 8 -94.7816 9 -95.6611 10 -79.0372
11 -40.0481 12 -40.6833 13 -39.8708 14 -40.7703 15 -40.0393
16 -40.3203 17 -40.3537 18 -40.8760 19 -40.3807 20 -42.9845
21 -40.8359 22 -40.9163 23 -40.9095 24 -40.3162 25 -41.0037
26 -40.7824 27 -41.0446 28 -40.5703 29 -41.0179
E-fermi : -4.8715 XC(G=0): -3.1460 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7871 2.00000
2 -16.5666 2.00000
3 -16.3724 2.00000
4 -16.3537 2.00000
5 -13.0160 2.00000
6 -11.7582 2.00000
7 -11.6517 2.00000
8 -11.6284 2.00000
9 -11.5828 2.00000
10 -11.0222 2.00000
11 -7.2606 2.00000
12 -7.1569 2.00000
13 -6.7149 2.00000
14 -6.5600 2.00000
15 -6.4390 2.00000
16 -6.3429 2.00000
17 -5.9940 2.00000
18 -5.6698 2.00000
19 -5.5500 2.00002
20 -5.3692 2.00244
21 -5.2959 2.01058
22 -5.2379 2.02646
23 -5.1790 2.05189
24 -5.0830 2.06023
25 -5.0525 2.02450
26 -5.0260 1.96520
27 -4.9922 1.84310
28 -4.9804 1.78720
29 -4.9377 1.52775
30 -4.9136 1.34729
31 -4.9003 1.24054
32 -4.8877 1.13662
33 -4.8591 0.89525
34 -4.8501 0.82009
35 -4.8253 0.61983
36 -4.8140 0.53494
37 -4.7733 0.26952
38 -4.7532 0.16751
39 -4.6539 -0.06405
40 -4.6184 -0.07043
41 -4.5257 -0.03461
42 -4.4242 -0.00692
43 -4.3378 -0.00105
44 -4.2603 -0.00014
45 -4.1806 -0.00001
46 -4.0281 -0.00000
47 -3.9582 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7870 2.00000
2 -16.5665 2.00000
3 -16.3724 2.00000
4 -16.3537 2.00000
5 -13.0159 2.00000
6 -11.7582 2.00000
7 -11.6520 2.00000
8 -11.6281 2.00000
9 -11.5828 2.00000
10 -11.0222 2.00000
11 -7.2614 2.00000
12 -7.1571 2.00000
13 -6.7146 2.00000
14 -6.5588 2.00000
15 -6.4409 2.00000
16 -6.3407 2.00000
17 -5.9973 2.00000
18 -5.6646 2.00000
19 -5.5600 2.00001
20 -5.3539 2.00341
21 -5.3180 2.00703
22 -5.2159 2.03520
23 -5.1641 2.05855
24 -5.0844 2.06115
25 -5.0674 2.04567
26 -5.0172 1.93869
27 -5.0065 1.90146
28 -4.9493 1.60626
29 -4.9197 1.39513
30 -4.9125 1.33913
31 -4.9013 1.24862
32 -4.8745 1.02529
33 -4.8675 0.96637
34 -4.8559 0.86803
35 -4.8364 0.70778
36 -4.8127 0.52547
37 -4.7723 0.26397
38 -4.7578 0.18932
39 -4.6728 -0.04893
40 -4.6330 -0.07058
41 -4.5459 -0.04355
42 -4.4186 -0.00620
43 -4.3386 -0.00108
44 -4.2575 -0.00013
45 -4.1765 -0.00001
46 -4.0299 -0.00000
47 -3.9629 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7870 2.00000
2 -16.5665 2.00000
3 -16.3724 2.00000
4 -16.3537 2.00000
5 -13.0159 2.00000
6 -11.7581 2.00000
7 -11.6519 2.00000
8 -11.6284 2.00000
9 -11.5828 2.00000
10 -11.0222 2.00000
11 -7.2604 2.00000
12 -7.1570 2.00000
13 -6.7145 2.00000
14 -6.5597 2.00000
15 -6.4389 2.00000
16 -6.3422 2.00000
17 -5.9937 2.00000
18 -5.6714 2.00000
19 -5.5504 2.00002
20 -5.3699 2.00240
21 -5.2967 2.01043
22 -5.2159 2.03521
23 -5.1525 2.06319
24 -5.1239 2.07051
25 -5.0807 2.05854
26 -5.0328 1.98344
27 -4.9852 1.81077
28 -4.9536 1.63431
29 -4.9413 1.55257
30 -4.9315 1.48349
31 -4.9072 1.29692
32 -4.8864 1.12520
33 -4.8563 0.87154
34 -4.8378 0.71887
35 -4.8270 0.63344
36 -4.7921 0.38294
37 -4.7707 0.25526
38 -4.7545 0.17375
39 -4.6518 -0.06515
40 -4.6193 -0.07053
41 -4.5307 -0.03674
42 -4.4255 -0.00709
43 -4.3406 -0.00113
44 -4.2609 -0.00014
45 -4.1815 -0.00001
46 -4.0313 -0.00000
47 -3.9703 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7869 2.00000
2 -16.5665 2.00000
3 -16.3724 2.00000
4 -16.3537 2.00000
5 -13.0159 2.00000
6 -11.7581 2.00000
7 -11.6522 2.00000
8 -11.6281 2.00000
9 -11.5828 2.00000
10 -11.0222 2.00000
11 -7.2612 2.00000
12 -7.1572 2.00000
13 -6.7142 2.00000
14 -6.5586 2.00000
15 -6.4408 2.00000
16 -6.3402 2.00000
17 -5.9971 2.00000
18 -5.6659 2.00000
19 -5.5605 2.00001
20 -5.3507 2.00364
21 -5.3174 2.00711
22 -5.1834 2.04989
23 -5.1611 2.05981
24 -5.1283 2.06993
25 -5.0808 2.05856
26 -5.0388 1.99766
27 -4.9665 1.71203
28 -4.9533 1.63183
29 -4.9252 1.43669
30 -4.9180 1.38147
31 -4.9023 1.25692
32 -4.8797 1.06940
33 -4.8601 0.90327
34 -4.8506 0.82364
35 -4.8303 0.65964
36 -4.8071 0.48487
37 -4.7648 0.22389
38 -4.7584 0.19222
39 -4.6709 -0.05084
40 -4.6334 -0.07054
41 -4.5499 -0.04536
42 -4.4189 -0.00625
43 -4.3415 -0.00115
44 -4.2578 -0.00013
45 -4.1773 -0.00001
46 -4.0347 -0.00000
47 -3.9567 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.919 16.715 -0.000 0.001 0.000 0.001 -0.002 0.000
16.715 20.074 -0.000 0.001 0.000 0.001 -0.002 0.001
-0.000 -0.000 -7.353 0.002 0.000 -10.199 0.002 0.001
0.001 0.001 0.002 -7.355 0.003 0.002 -10.202 0.004
0.000 0.000 0.000 0.003 -7.338 0.001 0.004 -10.176
0.001 0.001 -10.199 0.002 0.001 -13.498 0.003 0.001
-0.002 -0.002 0.002 -10.202 0.004 0.003 -13.503 0.006
0.000 0.001 0.001 0.004 -10.176 0.001 0.006 -13.463
total augmentation occupancy for first ion, spin component: 1
2.800 -0.457 -0.079 0.238 -0.002 0.014 -0.032 -0.000
-0.457 0.183 0.102 -0.314 0.005 -0.013 0.031 -0.001
-0.079 0.102 1.108 -0.051 0.053 -0.049 0.031 -0.022
0.238 -0.314 -0.051 1.171 0.000 0.031 -0.090 0.010
-0.002 0.005 0.053 0.000 1.269 -0.022 0.010 -0.057
0.014 -0.013 -0.049 0.031 -0.022 0.003 -0.004 0.002
-0.032 0.031 0.031 -0.090 0.010 -0.004 0.009 -0.001
-0.000 -0.001 -0.022 0.010 -0.057 0.002 -0.001 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.23964 102.71637 -319.48901 3.23594 -57.19542 11.05584
Hartree 352.39569 661.56513 280.90243 -4.46671 -54.88241 -0.67174
E(xc) -195.21402 -195.42751 -195.24125 -0.10590 -0.39350 -0.04181
Local -747.11198 -1392.04224 -591.75220 -5.20204 109.92473 -14.40264
n-local 165.74326 172.14799 164.21221 3.22546 4.73274 1.67179
augment -33.36423 -34.18058 -32.83778 -0.63289 -0.45470 -0.19778
Kinetic 665.66258 655.18176 662.24881 8.21389 5.85331 3.44361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6590436 -24.5697986 -26.4874964 4.2677685 7.5847530 0.8572659
in kB -19.7743126 -18.2246178 -19.6470677 3.1656120 5.6259811 0.6358759
external PRESSURE = -19.2153327 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.144E+02 0.684E+00 0.181E+02 -.138E+02 0.206E+01 -.269E+02 -.916E-02 -.413E+01 0.134E+02 0.174E-02 0.394E-02 -.484E-02
0.174E+02 0.197E+02 -.237E+02 -.155E+02 -.223E+02 0.262E+02 -.303E+01 0.409E+01 -.360E+01 0.164E-02 -.151E-02 -.331E-02
-.135E+02 -.135E+02 0.862E+01 0.129E+02 0.145E+02 -.828E+01 0.131E+01 -.174E+01 -.685E+00 -.542E-02 0.824E-03 -.565E-03
-.322E+00 -.120E+02 -.241E+02 0.117E+01 0.124E+02 0.259E+02 -.151E+01 -.634E+00 -.294E+01 0.261E-02 -.108E-02 -.384E-02
-.264E+02 0.242E+01 0.224E+02 0.225E+02 -.451E+01 -.208E+02 0.527E+01 0.300E+01 -.268E+01 0.154E-03 0.494E-02 -.358E-02
-.234E+02 -.473E+01 -.165E+02 0.250E+02 0.547E+01 0.173E+02 -.246E+01 -.114E+01 -.114E+01 0.177E-03 0.209E-02 -.147E-02
-.300E+02 0.175E+01 -.418E+02 0.303E+02 -.247E+01 0.450E+02 -.139E+01 0.877E+00 -.516E+01 -.122E-02 0.113E-02 -.121E-02
0.381E+02 0.263E+02 0.171E+02 -.401E+02 -.294E+02 -.139E+02 -.188E+01 -.333E+01 -.812E+01 -.204E-03 0.162E-02 -.266E-02
0.214E+02 -.150E+02 0.200E+02 -.238E+02 0.174E+02 -.189E+02 0.413E+01 -.418E+01 -.186E+01 0.380E-02 -.651E-02 0.125E-02
-.103E+02 0.165E+02 0.214E+02 0.111E+02 -.173E+02 -.212E+02 -.112E+01 0.118E+01 -.230E+00 0.622E-02 -.246E-02 -.131E-02
-.197E+01 0.283E+01 0.120E+02 0.194E+01 -.296E+01 -.118E+02 -.868E+00 0.153E+01 0.223E+00 0.223E-02 -.559E-02 0.259E-02
-.300E+01 -.144E+01 0.243E+01 0.295E+01 0.139E+01 -.236E+01 0.135E-02 0.146E-01 -.831E-02 -.580E-03 -.112E-02 0.143E-02
-.132E+02 -.359E+01 0.128E+02 0.125E+02 0.312E+01 -.121E+02 -.942E+00 -.651E+00 0.795E+00 0.117E-03 0.233E-02 -.682E-04
0.966E+01 -.318E+01 -.898E+01 -.979E+01 0.244E+01 0.848E+01 0.236E-02 -.607E-01 -.138E+00 -.783E-03 0.139E-02 0.326E-04
-.194E+01 0.171E+00 -.576E+00 0.183E+01 -.172E+00 0.892E+00 -.325E-01 0.390E-01 0.824E-01 0.537E-03 -.115E-03 0.130E-02
-.935E+01 -.113E+01 0.402E+01 0.902E+01 0.123E+01 -.403E+01 -.956E-01 0.107E+00 0.222E-01 -.440E-03 -.207E-02 0.627E-03
-.444E+01 -.322E+00 -.409E+01 0.471E+01 0.424E+00 0.408E+01 0.288E-01 -.224E-01 0.294E-01 0.382E-03 -.642E-03 -.186E-02
0.354E+01 0.194E+01 -.391E+01 -.334E+01 -.162E+01 0.380E+01 0.102E-01 0.666E-01 -.710E-02 -.654E-03 -.148E-04 -.137E-03
0.657E+01 -.103E+01 0.439E+01 -.604E+01 0.111E+01 -.369E+01 0.697E-01 -.683E-01 0.215E+00 0.221E-02 0.111E-02 -.242E-02
-.207E+01 -.175E+02 -.125E+02 0.769E+01 0.280E+02 0.186E+02 -.192E+01 -.378E+01 -.244E+01 0.445E-04 0.545E-04 -.893E-03
-.559E+00 -.424E+01 0.174E+01 0.612E+00 0.372E+01 -.199E+01 0.811E-01 -.148E+00 0.298E-01 -.264E-02 0.118E-02 -.561E-03
0.332E+01 -.268E+01 0.122E+02 -.323E+01 0.221E+01 -.115E+02 0.542E-01 -.114E+00 0.311E+00 0.416E-05 0.541E-03 -.113E-03
0.117E+02 0.121E+02 -.214E+02 -.109E+02 -.107E+02 0.192E+02 0.444E+00 0.586E+00 -.703E+00 0.488E-03 0.168E-02 -.519E-03
0.768E+01 -.299E+01 -.698E+01 -.731E+01 0.299E+01 0.695E+01 0.609E-01 -.793E-01 -.741E-02 -.432E-03 -.759E-03 -.409E-03
0.152E+02 -.349E+01 0.798E+01 -.145E+02 0.265E+01 -.651E+01 0.172E+00 -.151E+00 0.265E+00 -.197E-02 0.274E-02 -.257E-02
-.398E+01 -.218E+01 -.837E+00 0.362E+01 0.424E+00 0.915E+00 -.119E+00 -.312E+00 0.221E-01 -.641E-04 -.921E-03 -.806E-03
-.296E+01 0.447E+01 -.243E+01 0.311E+01 -.289E+01 0.245E+01 0.602E-01 0.363E+00 0.142E-01 -.129E-03 -.926E-03 -.132E-02
0.422E+01 0.334E+01 0.901E+01 -.453E+01 -.256E+01 -.874E+01 -.248E-01 0.109E+00 0.798E-01 0.176E-03 0.527E-03 -.133E-03
-.210E+01 0.540E+01 0.773E+01 0.194E+01 -.471E+01 -.726E+01 -.311E-01 0.550E-01 0.432E-01 -.128E-02 0.230E-02 0.135E-02
-----------------------------------------------------------------------------------------------
0.373E+01 0.853E+01 0.142E+02 -.251E-13 -.151E-13 0.142E-13 -.374E+01 -.853E+01 -.142E+02 0.671E-02 0.467E-02 -.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12984 11.78254 7.70139 0.574939 -1.387146 4.641632
14.43805 7.85449 9.36175 -1.069653 1.506268 -1.114898
7.24716 4.86176 5.22183 0.652256 -0.757686 -0.344429
1.19291 3.81926 9.31665 -0.664753 -0.231343 -1.148216
3.76698 0.74299 5.89767 1.368761 0.906561 -0.991122
6.49530 1.45944 10.04325 -0.851472 -0.401483 -0.343415
2.94117 0.08727 9.79027 -1.138621 0.165765 -1.975911
11.96762 1.39235 7.02401 -3.907970 -6.447246 -4.976436
0.44709 9.11121 3.96302 1.678443 -1.784515 -0.713199
1.95421 5.55383 4.65762 -0.299430 0.347182 -0.036924
1.29594 7.52044 3.71516 -0.894136 1.400198 0.449096
7.56992 7.88902 2.08608 -0.049015 -0.029588 0.071202
5.11474 1.62864 4.77974 -1.616381 -1.115339 1.472774
12.61106 10.76167 9.75768 -0.127834 -0.799901 -0.641366
1.68605 9.67274 0.69944 -0.144531 0.038338 0.399739
4.09204 8.93921 4.06289 -0.427547 0.201833 0.014189
4.45714 6.62110 8.85179 0.304197 0.078781 0.014995
10.07773 9.10377 10.00237 0.212660 0.385248 -0.119351
14.85028 3.85669 6.41745 0.597203 0.019283 0.908463
12.47183 2.35247 7.62508 3.702086 6.764032 3.726966
10.11149 3.76264 5.55967 0.131343 -0.664467 -0.221586
11.76341 2.19334 4.43541 0.142869 -0.585839 1.048762
0.48011 10.86856 9.02478 1.297362 1.951687 -2.823329
12.30958 4.21635 9.34892 0.423489 -0.076505 -0.034781
13.32561 9.35299 8.26363 0.900170 -0.985557 1.737590
7.46290 9.75529 8.87426 -0.480875 -2.074248 0.098742
6.88127 7.90471 8.84079 0.207679 1.946390 0.032848
12.85975 0.05714 4.18291 -0.328200 0.883556 0.350371
8.47818 2.36697 3.77143 -0.193038 0.745742 0.517593
-----------------------------------------------------------------------------------
total drift: -0.002013 0.000892 0.000821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.1193853114 eV
energy without entropy= -38.8068361173 energy(sigma->0) = -39.01520225
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.118E+02 g(Stress)= 0.000E+00
Reset! Starting new Quasi-Newton update for ions
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4152945E+01 (-0.3820005E+02)
number of electron 63.9999997 magnetization
augmentation part -0.3336562 magnetization
free energy = -0.432723331218E+02 energy without entropy= -0.429661606704E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.9442195E+01 (-0.4371719E+01)
number of electron 64.0000026 magnetization
augmentation part -1.7064890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1916
0.1916
free energy = -0.527145282907E+02 energy without entropy= -0.526715379429E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) : 0.3873358E+01 (-0.1003909E+01)
number of electron 63.9999968 magnetization
augmentation part -0.5493634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2383
0.3595 0.1172
free energy = -0.488411707093E+02 energy without entropy= -0.488248901839E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1202212E+01 (-0.2082739E+01)
number of electron 63.9999999 magnetization
augmentation part 0.2996473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2643
0.5606 0.1161 0.1161
free energy = -0.476389582812E+02 energy without entropy= -0.476319731458E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 577
total energy-change (2. order) : 0.2575924E+00 (-0.9980553E+00)
number of electron 63.9999986 magnetization
augmentation part -0.5301054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2442
0.6306 0.1301 0.1301 0.0862
free energy = -0.473813658804E+02 energy without entropy= -0.472301194359E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) : 0.2420790E+01 (-0.4665675E+00)
number of electron 63.9999977 magnetization
augmentation part -0.3204253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2302
0.5176 0.3253 0.1177 0.1177 0.0724
free energy = -0.449605762074E+02 energy without entropy= -0.449532153220E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) : 0.6053633E+00 (-0.1033797E+00)
number of electron 63.9999987 magnetization
augmentation part -0.5590925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2901
0.6283 0.6283 0.1742 0.1214 0.1214 0.0672
free energy = -0.443552128882E+02 energy without entropy= -0.440892371650E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2045044E+00 (-0.1343947E+00)
number of electron 64.0000013 magnetization
augmentation part -0.8123656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2694
0.6736 0.6736 0.1420 0.1420 0.1262 0.0709 0.0575
free energy = -0.445597172896E+02 energy without entropy= -0.442894946628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.2280219E+00 (-0.5944318E-01)
number of electron 63.9999997 magnetization
augmentation part -0.6806184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3102
0.8620 0.8620 0.2030 0.2030 0.1149 0.1149 0.0723 0.0497
free energy = -0.443316954274E+02 energy without entropy= -0.439510763637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1125584E+00 (-0.1123201E+00)
number of electron 64.0000017 magnetization
augmentation part -0.6897240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3276
0.9821 0.9821 0.2910 0.2162 0.1233 0.1233 0.1126 0.0714 0.0466
free energy = -0.444442537863E+02 energy without entropy= -0.441463275220E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.8303159E-01 (-0.8189743E-01)
number of electron 63.9999991 magnetization
augmentation part -0.3168833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3590
1.1803 1.1803 0.2987 0.2553 0.2553 0.1148 0.1148 0.0722 0.0722 0.0466
free energy = -0.443612221973E+02 energy without entropy= -0.440731092681E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.8237191E-02 (-0.6012443E-01)
number of electron 63.9999994 magnetization
augmentation part -0.5022386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3962
1.4078 1.4078 0.3788 0.3788 0.1825 0.1825 0.1147 0.1147 0.0721 0.0721
0.0464
free energy = -0.443694593881E+02 energy without entropy= -0.440507353890E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1352934E-01 (-0.4529071E-01)
number of electron 63.9999999 magnetization
augmentation part -0.6351152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4363
2.3542 0.9809 0.4601 0.4601 0.2170 0.2170 0.1145 0.1145 0.1258 0.0725
0.0725 0.0464
free energy = -0.443559300458E+02 energy without entropy= -0.439675038876E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2581211E-01 (-0.4228783E-01)
number of electron 63.9999991 magnetization
augmentation part -0.4577878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4319
2.4682 0.9478 0.5108 0.5108 0.2203 0.2088 0.2088 0.1149 0.1149 0.1188
0.0723 0.0723 0.0464
free energy = -0.443301179407E+02 energy without entropy= -0.440214074832E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3252516E-02 (-0.2053792E-01)
number of electron 64.0000000 magnetization
augmentation part -0.6253057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4370
2.5163 0.9148 0.6279 0.6279 0.2602 0.2602 0.2285 0.1514 0.1144 0.1144
0.1111 0.0724 0.0724 0.0464
free energy = -0.443333704565E+02 energy without entropy= -0.439396755990E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1492325E-01 (-0.5706716E-02)
number of electron 63.9999996 magnetization
augmentation part -0.5145964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4600
2.5959 0.9045 0.8187 0.8187 0.3188 0.3188 0.2195 0.2195 0.1530 0.1144
0.1144 0.1125 0.0724 0.0724 0.0464
free energy = -0.443184472093E+02 energy without entropy= -0.439569946313E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1266723E-01 (-0.6826143E-02)
number of electron 64.0000001 magnetization
augmentation part -0.6029973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4608
2.6140 0.9310 0.9310 0.8754 0.3569 0.3569 0.2280 0.2280 0.1761 0.1144
0.1144 0.1433 0.1117 0.0724 0.0724 0.0464
free energy = -0.443311144404E+02 energy without entropy= -0.439481851346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) : 0.1501588E-01 (-0.4083273E-02)
number of electron 63.9999997 magnetization
augmentation part -0.5284622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4663
2.5949 1.0517 1.0517 0.7757 0.5258 0.3238 0.3238 0.2152 0.2152 0.1768
0.1144 0.1144 0.1408 0.1117 0.0724 0.0724 0.0464
free energy = -0.443160985620E+02 energy without entropy= -0.439535291880E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.2686083E-02 (-0.2061344E-02)
number of electron 63.9999994 magnetization
augmentation part -0.4993498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4902
2.6289 1.2489 1.2489 0.7163 0.7163 0.4010 0.3120 0.2708 0.2217 0.2217
0.1144 0.1144 0.1615 0.1435 0.1118 0.0724 0.0724 0.0464
free energy = -0.443187846452E+02 energy without entropy= -0.439728214157E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.4313965E-03 (-0.1358915E-02)
number of electron 63.9999995 magnetization
augmentation part -0.5439421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4980
2.6214 1.3067 1.3067 0.7372 0.7372 0.5897 0.3391 0.3391 0.2218 0.2218
0.2047 0.1144 0.1144 0.0464 0.0724 0.0724 0.1615 0.1432 0.1118
free energy = -0.443183532488E+02 energy without entropy= -0.439606286936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.1368018E-02 (-0.4549604E-03)
number of electron 63.9999997 magnetization
augmentation part -0.5592586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5117
2.6293 1.3839 1.3839 0.9056 0.9056 0.4861 0.4861 0.2870 0.2870 0.2224
0.2224 0.2001 0.1144 0.1144 0.0464 0.0724 0.0724 0.1602 0.1435 0.1118
free energy = -0.443197212670E+02 energy without entropy= -0.439560930858E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) : 0.7590687E-03 (-0.1315139E-02)
number of electron 63.9999994 magnetization
augmentation part -0.5197968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5371
2.6656 1.5342 1.5342 0.9932 0.9932 0.5615 0.5615 0.3577 0.3577 0.2249
0.2249 0.2380 0.1956 0.1144 0.1144 0.0464 0.0724 0.0724 0.1607 0.1431
0.1118
free energy = -0.443189621983E+02 energy without entropy= -0.439699462470E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1671564E-03 (-0.8071779E-03)
number of electron 63.9999996 magnetization
augmentation part -0.5529343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5514
2.7308 1.9559 1.1533 1.1415 1.1415 0.6169 0.6169 0.3750 0.3750 0.2873
0.2504 0.2275 0.2275 0.1957 0.1144 0.1144 0.0464 0.0724 0.0724 0.1605
0.1432 0.1118
free energy = -0.443191293547E+02 energy without entropy= -0.439580718643E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 577
total energy-change (2. order) : 0.9050181E-04 (-0.3769703E-03)
number of electron 63.9999995 magnetization
augmentation part -0.5272926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5643
2.8392 2.1357 1.1770 1.1410 1.1410 0.6790 0.6790 0.4270 0.4270 0.3103
0.3103 0.2266 0.2266 0.2284 0.1953 0.1144 0.1144 0.0464 0.0724 0.0724
0.1118 0.1605 0.1431
free energy = -0.443190388529E+02 energy without entropy= -0.439656924634E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 386
total energy-change (2. order) : 0.1046037E-04 (-0.1153708E-03)
number of electron 63.9999996 magnetization
augmentation part -0.5432955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6089
3.0096 2.4152 1.4036 1.4036 0.9139 0.9139 0.8431 0.5055 0.5055 0.3771
0.3055 0.3055 0.2263 0.2263 0.2267 0.0464 0.1144 0.1144 0.0724 0.0724
0.1954 0.1118 0.1605 0.1432
free energy = -0.443190283925E+02 energy without entropy= -0.439611434023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 259
total energy-change (2. order) :-0.3355355E-04 (-0.8334084E-05)
number of electron 63.9999995 magnetization
augmentation part -0.5392245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
3.2212 2.5310 1.5661 1.5661 0.9341 0.9341 0.8572 0.5988 0.5988 0.4062
0.4062 0.3036 0.3036 0.2264 0.2264 0.2270 0.0464 0.1144 0.1144 0.0724
0.0724 0.1954 0.1118 0.1605 0.1432
free energy = -0.443190619461E+02 energy without entropy= -0.439621462328E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) :-0.2565651E-04 (-0.2603330E-05)
number of electron 63.9999995 magnetization
augmentation part -0.5370971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6613
3.5399 2.5895 1.6298 1.6298 1.0497 1.0497 0.7530 0.7530 0.5880 0.4776
0.4403 0.3706 0.3058 0.3058 0.2264 0.2264 0.2272 0.0464 0.1144 0.1144
0.0724 0.0724 0.1954 0.1118 0.1605 0.1432
free energy = -0.443190876026E+02 energy without entropy= -0.439627470936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) :-0.6316478E-05 (-0.4249527E-05)
number of electron 63.9999995 magnetization
augmentation part -0.5370971 magnetization
free energy = -0.443190939191E+02 energy without entropy= -0.439619435697E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.4394 2 -73.9543 3 -74.0841 4 -96.2341 5 -95.6589
6 -96.0224 7 -95.3868 8 -95.4877 9 -95.3178 10 -78.9531
11 -40.2062 12 -40.6033 13 -40.2139 14 -40.7049 15 -39.9481
16 -40.1941 17 -40.2581 18 -40.7930 19 -40.3322 20 -40.0685
21 -40.9792 22 -40.8129 23 -40.9082 24 -40.6303 25 -40.8391
26 -40.7298 27 -40.9532 28 -40.5378 29 -40.9779
E-fermi : -4.8231 XC(G=0): -3.1278 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7203 2.00000
2 -17.0672 2.00000
3 -16.3370 2.00000
4 -16.3229 2.00000
5 -11.9255 2.00000
6 -11.8039 2.00000
7 -11.6865 2.00000
8 -11.5585 2.00000
9 -11.2405 2.00000
10 -10.8747 2.00000
11 -7.7346 2.00000
12 -6.8544 2.00000
13 -6.8032 2.00000
14 -6.7356 2.00000
15 -6.7241 2.00000
16 -6.6291 2.00000
17 -6.2839 2.00000
18 -5.8962 2.00000
19 -5.6932 2.00000
20 -5.3913 2.00044
21 -5.3219 2.00238
22 -5.2390 2.01226
23 -5.1368 2.04904
24 -5.1132 2.05958
25 -4.9890 1.99445
26 -4.9611 1.91272
27 -4.9346 1.80009
28 -4.9092 1.65937
29 -4.8859 1.50371
30 -4.8718 1.39886
31 -4.8571 1.28351
32 -4.8381 1.12656
33 -4.8173 0.95072
34 -4.8085 0.87677
35 -4.7798 0.64293
36 -4.7634 0.51899
37 -4.7254 0.27241
38 -4.7060 0.17334
39 -4.6067 -0.06332
40 -4.5843 -0.07061
41 -4.4676 -0.03062
42 -4.3899 -0.00901
43 -4.2908 -0.00109
44 -4.2250 -0.00020
45 -4.1668 -0.00004
46 -3.8589 -0.00000
47 -3.7842 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7202 2.00000
2 -17.0671 2.00000
3 -16.3369 2.00000
4 -16.3229 2.00000
5 -11.9255 2.00000
6 -11.8039 2.00000
7 -11.6865 2.00000
8 -11.5585 2.00000
9 -11.2405 2.00000
10 -10.8748 2.00000
11 -7.7350 2.00000
12 -6.8563 2.00000
13 -6.8037 2.00000
14 -6.7359 2.00000
15 -6.7213 2.00000
16 -6.6244 2.00000
17 -6.2888 2.00000
18 -5.8952 2.00000
19 -5.6968 2.00000
20 -5.4049 2.00031
21 -5.3212 2.00242
22 -5.1979 2.02351
23 -5.1434 2.04598
24 -5.1281 2.05303
25 -4.9794 1.97031
26 -4.9508 1.87316
27 -4.9366 1.80995
28 -4.9016 1.61129
29 -4.8776 1.44283
30 -4.8610 1.31490
31 -4.8495 1.22148
32 -4.8343 1.09502
33 -4.8237 1.00509
34 -4.8156 0.93637
35 -4.7903 0.72654
36 -4.7655 0.53429
37 -4.7316 0.30831
38 -4.7142 0.21320
39 -4.6308 -0.04133
40 -4.5713 -0.07058
41 -4.4812 -0.03629
42 -4.3903 -0.00910
43 -4.2910 -0.00110
44 -4.2247 -0.00020
45 -4.1649 -0.00003
46 -3.8605 -0.00000
47 -3.7875 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7202 2.00000
2 -17.0671 2.00000
3 -16.3369 2.00000
4 -16.3229 2.00000
5 -11.9254 2.00000
6 -11.8039 2.00000
7 -11.6866 2.00000
8 -11.5585 2.00000
9 -11.2405 2.00000
10 -10.8747 2.00000
11 -7.7344 2.00000
12 -6.8547 2.00000
13 -6.8028 2.00000
14 -6.7355 2.00000
15 -6.7240 2.00000
16 -6.6288 2.00000
17 -6.2835 2.00000
18 -5.8967 2.00000
19 -5.6936 2.00000
20 -5.3919 2.00043
21 -5.3223 2.00236
22 -5.2332 2.01353
23 -5.1182 2.05744
24 -5.0802 2.06987
25 -5.0615 2.07058
26 -4.9742 1.95569
27 -4.9172 1.70691
28 -4.9018 1.61214
29 -4.8917 1.54455
30 -4.8764 1.43354
31 -4.8626 1.32747
32 -4.8389 1.13311
33 -4.8247 1.01369
34 -4.8094 0.88462
35 -4.7648 0.52884
36 -4.7435 0.38183
37 -4.7215 0.25105
38 -4.7054 0.17050
39 -4.6059 -0.06377
40 -4.5836 -0.07068
41 -4.4700 -0.03160
42 -4.3912 -0.00924
43 -4.2932 -0.00116
44 -4.2261 -0.00020
45 -4.1672 -0.00004
46 -3.8645 -0.00000
47 -3.7923 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7201 2.00000
2 -17.0671 2.00000
3 -16.3369 2.00000
4 -16.3228 2.00000
5 -11.9255 2.00000
6 -11.8039 2.00000
7 -11.6866 2.00000
8 -11.5585 2.00000
9 -11.2405 2.00000
10 -10.8748 2.00000
11 -7.7350 2.00000
12 -6.8566 2.00000
13 -6.8033 2.00000
14 -6.7358 2.00000
15 -6.7212 2.00000
16 -6.6242 2.00000
17 -6.2884 2.00000
18 -5.8957 2.00000
19 -5.6972 2.00000
20 -5.4050 2.00031
21 -5.3192 2.00253
22 -5.1946 2.02464
23 -5.1299 2.05224
24 -5.0840 2.06916
25 -5.0786 2.07012
26 -4.9374 1.81386
27 -4.9172 1.70697
28 -4.9064 1.64161
29 -4.8799 1.46029
30 -4.8680 1.36943
31 -4.8479 1.20840
32 -4.8382 1.12765
33 -4.8321 1.07642
34 -4.8047 0.84549
35 -4.7805 0.64861
36 -4.7626 0.51305
37 -4.7207 0.24710
38 -4.7132 0.20793
39 -4.6302 -0.04200
40 -4.5712 -0.07056
41 -4.4823 -0.03675
42 -4.3908 -0.00918
43 -4.2934 -0.00116
44 -4.2252 -0.00020
45 -4.1652 -0.00003
46 -3.8657 -0.00000
47 -3.7818 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.874 16.660 0.000 0.000 0.001 0.003 -0.005 0.002
16.660 20.007 0.000 -0.000 0.001 0.003 -0.007 0.002
0.000 0.000 -7.304 -0.003 0.002 -10.120 -0.004 0.003
0.000 -0.000 -0.003 -7.298 0.002 -0.004 -10.111 0.003
0.001 0.001 0.002 0.002 -7.293 0.003 0.003 -10.103
0.003 0.003 -10.120 -0.004 0.003 -13.374 -0.006 0.004
-0.005 -0.007 -0.004 -10.111 0.003 -0.006 -13.360 0.005
0.002 0.002 0.003 0.003 -10.103 0.004 0.005 -13.348
total augmentation occupancy for first ion, spin component: 1
3.343 -0.819 -0.234 0.490 -0.098 0.052 -0.094 0.024
-0.819 0.381 0.239 -0.547 0.083 -0.037 0.073 -0.016
-0.234 0.239 1.236 -0.174 0.142 -0.092 0.055 -0.048
0.490 -0.547 -0.174 1.421 -0.057 0.056 -0.145 0.026
-0.098 0.083 0.142 -0.057 1.371 -0.047 0.025 -0.106
0.052 -0.037 -0.092 0.056 -0.047 0.009 -0.009 0.007
-0.094 0.073 0.055 -0.145 0.025 -0.009 0.018 -0.004
0.024 -0.016 -0.048 0.026 -0.106 0.007 -0.004 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -227.00567 106.45499 -322.81141 5.53547 -76.76779 7.58647
Hartree 361.81349 671.41511 280.82456 0.48386 -59.29213 0.69759
E(xc) -195.47013 -195.40614 -195.36499 0.13566 -0.15612 0.11023
Local -767.23578 -1404.30444 -592.41345 -10.63368 133.72530 -14.74724
n-local 164.15087 167.09827 162.26575 -1.27629 1.81708 -0.43574
augment -33.17140 -33.66654 -32.98312 -0.02164 -0.18811 -0.00330
Kinetic 663.37634 650.18474 664.23743 4.48080 2.14780 3.73808
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -28.0729958 -32.7547226 -30.7759359 -1.2958308 1.2860228 -3.0538905
in kB -20.8231099 -24.2957750 -22.8280124 -0.9611809 0.9539058 -2.2652195
external PRESSURE = -22.6489658 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.127E+02 -.460E+01 0.265E+02 -.105E+02 0.104E+02 -.408E+02 -.154E+01 -.749E+01 0.197E+02 -.477E-03 0.152E-02 -.451E-02
0.172E+02 0.233E+02 -.244E+02 -.144E+02 -.272E+02 0.277E+02 -.433E+01 0.588E+01 -.466E+01 0.172E-02 -.564E-02 -.336E-02
-.130E+02 -.139E+02 0.858E+01 0.122E+02 0.151E+02 -.815E+01 0.148E+01 -.207E+01 -.812E+00 -.455E-02 0.151E-02 -.633E-03
0.498E-01 -.129E+02 -.240E+02 0.588E+00 0.133E+02 0.258E+02 -.131E+01 -.658E+00 -.318E+01 -.159E-02 0.277E-02 -.523E-02
-.202E+02 0.481E+01 0.198E+02 0.164E+02 -.686E+01 -.180E+02 0.499E+01 0.275E+01 -.253E+01 -.200E-02 0.395E-02 -.402E-02
-.241E+02 -.519E+01 -.171E+02 0.255E+02 0.570E+01 0.179E+02 -.221E+01 -.797E+00 -.118E+01 -.950E-03 -.655E-04 -.221E-02
-.374E+02 -.126E+01 -.472E+02 0.379E+02 0.557E+00 0.503E+02 -.241E+01 0.582E+00 -.559E+01 -.349E-02 0.345E-03 -.163E-02
0.254E+02 0.738E+01 0.436E+01 -.287E+02 -.118E+02 -.205E+01 0.411E+01 0.653E+01 -.316E+01 0.172E-02 0.602E-03 -.299E-02
0.230E+02 -.222E+02 0.193E+02 -.254E+02 0.240E+02 -.182E+02 0.358E+01 -.273E+01 -.170E+01 0.232E-02 -.121E-01 0.328E-02
-.105E+02 0.183E+02 0.214E+02 0.111E+02 -.189E+02 -.214E+02 -.873E+00 0.799E+00 0.350E-01 -.310E-02 -.109E-02 -.125E-02
-.293E+01 0.613E+01 0.115E+02 0.369E+01 -.778E+01 -.116E+02 -.120E+01 0.227E+01 0.262E+00 0.180E-02 -.777E-02 0.358E-02
-.297E+01 -.139E+01 0.245E+01 0.292E+01 0.134E+01 -.238E+01 0.333E-02 0.161E-01 -.838E-02 0.699E-04 0.745E-04 0.156E-02
-.151E+02 -.506E+01 0.144E+02 0.152E+02 0.511E+01 -.144E+02 -.135E+01 -.920E+00 0.114E+01 -.626E-03 0.111E-02 -.286E-03
0.999E+01 -.393E+01 -.897E+01 -.102E+02 0.318E+01 0.859E+01 -.212E-02 -.734E-01 -.145E+00 0.737E-04 -.160E-05 -.500E-03
-.194E+01 0.241E-01 -.349E+00 0.183E+01 -.470E-01 0.699E+00 -.348E-01 0.275E-01 0.918E-01 -.453E-03 -.860E-03 0.110E-02
-.959E+01 -.115E+01 0.399E+01 0.923E+01 0.126E+01 -.400E+01 -.109E+00 0.106E+00 0.214E-01 -.135E-02 -.213E-02 0.970E-03
-.457E+01 -.221E+00 -.411E+01 0.471E+01 0.254E+00 0.410E+01 0.163E-01 -.274E-01 0.283E-01 -.114E-02 -.924E-04 -.192E-02
0.381E+01 0.196E+01 -.407E+01 -.350E+01 -.164E+01 0.397E+01 0.187E-01 0.705E-01 -.128E-01 0.513E-03 -.387E-03 -.896E-03
0.689E+01 -.529E+00 0.478E+01 -.632E+01 0.587E+00 -.393E+01 0.108E+00 -.481E-01 0.252E+00 0.251E-02 0.243E-02 -.297E-02
0.217E+01 -.865E+01 -.661E+01 -.258E+01 0.830E+01 0.631E+01 -.416E+00 -.737E+00 -.419E+00 0.836E-03 0.769E-03 -.811E-03
-.105E+01 -.447E+01 0.131E+01 0.108E+01 0.388E+01 -.160E+01 0.570E-01 -.163E+00 0.489E-02 0.236E-03 0.403E-03 -.344E-03
0.260E+01 -.404E+01 0.129E+02 -.265E+01 0.356E+01 -.120E+02 -.503E-02 -.200E+00 0.414E+00 0.775E-03 0.408E-03 -.619E-04
0.206E+02 0.208E+02 -.290E+02 -.199E+02 -.198E+02 0.276E+02 0.119E+01 0.144E+01 -.170E+01 -.516E-03 -.420E-03 0.814E-04
0.800E+01 -.318E+01 -.744E+01 -.764E+01 0.282E+01 0.707E+01 0.844E-01 -.111E+00 -.503E-01 0.814E-03 0.288E-03 -.620E-03
0.170E+02 -.621E+01 0.930E+01 -.160E+02 0.497E+01 -.775E+01 0.287E+00 -.303E+00 0.347E+00 -.617E-03 0.127E-03 -.137E-02
-.447E+01 -.362E+01 -.109E+01 0.388E+01 0.136E+01 0.112E+01 -.191E+00 -.510E+00 0.567E-02 0.422E-03 -.764E-03 -.178E-02
-.222E+01 0.616E+01 -.229E+01 0.267E+01 -.405E+01 0.233E+01 0.150E+00 0.567E+00 0.180E-01 0.384E-03 0.432E-04 -.157E-02
0.281E+01 0.361E+01 0.103E+02 -.322E+01 -.287E+01 -.966E+01 -.844E-01 0.122E+00 0.204E+00 0.114E-03 -.187E-04 0.188E-03
-.215E+01 0.562E+01 0.819E+01 0.196E+01 -.485E+01 -.767E+01 -.347E-01 0.586E-01 0.577E-01 -.152E-03 -.898E-04 0.955E-03
-----------------------------------------------------------------------------------------------
0.169E-01 -.436E+01 0.255E+01 -.333E-14 -.977E-14 0.240E-13 -.117E-01 0.438E+01 -.252E+01 -.671E-02 -.151E-01 -.273E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.15758 11.71562 7.92532 0.626984 -1.670230 5.469404
14.38644 7.92716 9.30797 -1.448834 2.036020 -1.388383
7.27863 4.82521 5.20522 0.693630 -0.842939 -0.387908
1.16084 3.80810 9.26126 -0.675733 -0.242112 -1.333663
3.83301 0.78672 5.84985 1.106695 0.703344 -0.739668
6.45422 1.44008 10.02669 -0.792040 -0.286868 -0.369029
2.88624 0.09526 9.69494 -1.866381 -0.122908 -2.403801
11.77909 1.08132 6.78394 0.822901 2.072461 -0.861497
0.52806 9.02512 3.92861 1.241263 -0.871818 -0.548309
1.93977 5.57058 4.65584 -0.225167 0.219397 0.040099
1.25280 7.58799 3.73683 -0.438402 0.609735 0.149297
7.56756 7.88759 2.08952 -0.044781 -0.029384 0.067399
5.03676 1.57483 4.85079 -1.220904 -0.861354 1.143612
12.60490 10.72308 9.72674 -0.185329 -0.824797 -0.526817
1.67908 9.67459 0.71872 -0.139359 0.003442 0.443357
4.07142 8.94895 4.06358 -0.472598 0.208425 0.008175
4.47182 6.62490 8.85252 0.155985 0.004858 0.018433
10.08799 9.12236 9.99661 0.323268 0.388237 -0.108014
14.87909 3.85763 6.46128 0.677798 0.011917 1.093897
12.65043 2.67879 7.80488 -0.824290 -1.080995 -0.714170
10.11782 3.73058 5.54898 0.086904 -0.756973 -0.284643
11.77030 2.16508 4.48600 -0.051179 -0.673779 1.323525
0.54270 10.96272 8.88858 1.850801 2.423740 -3.081247
12.33001 4.21266 9.34725 0.453336 -0.464731 -0.414003
13.36903 9.30544 8.34746 1.235927 -1.540346 1.893085
7.43970 9.65522 8.87902 -0.778201 -2.772775 0.029546
6.89129 7.99861 8.84237 0.604970 2.678237 0.053733
12.84392 0.09976 4.19981 -0.492530 0.853526 0.848819
8.46887 2.40295 3.79640 -0.224735 0.828671 0.578770
-----------------------------------------------------------------------------------
total drift: -0.001554 0.007954 0.005636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -44.3190939191 eV
energy without entropy= -43.9619435697 energy(sigma->0) = -44.20004380
d Force = 0.7710923E+01[ 0.357E+01, 0.118E+02] d Energy = 0.5199709E+01 0.251E+01
d Force =-0.1133898E+02[-0.271E+02, 0.442E+01] d Ewald =-0.1365015E+02 0.231E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.598E+01 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.7747
eigenvalue spectrum of G is 0.7747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3657237E+01 (-0.2465597E+02)
number of electron 63.9999978 magnetization
augmentation part -0.4657642 magnetization
free energy = -0.479763246449E+02 energy without entropy= -0.476244723253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1199662E+02 (-0.5358237E+01)
number of electron 64.0000004 magnetization
augmentation part -0.2442450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2050
0.2050
free energy = -0.599729416902E+02 energy without entropy= -0.599395406221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) : 0.8067378E+01 (-0.9481267E+00)
number of electron 63.9999971 magnetization
augmentation part -0.8030066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1642
0.2087 0.1198
free energy = -0.519055637699E+02 energy without entropy= -0.518510047170E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1510945E+01 (-0.4510692E+00)
number of electron 64.0000001 magnetization
augmentation part -1.1358614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1469
0.2568 0.1385 0.0453
free energy = -0.503946183993E+02 energy without entropy= -0.503117836933E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 571
total energy-change (2. order) : 0.9859410E+00 (-0.1305700E+01)
number of electron 63.9999983 magnetization
augmentation part 0.1060650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1993
0.4916 0.1900 0.0771 0.0385
free energy = -0.494086773671E+02 energy without entropy= -0.494073036056E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 529
total energy-change (2. order) :-0.2989674E+00 (-0.7059812E+00)
number of electron 63.9999976 magnetization
augmentation part -0.8295926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2130
0.6731 0.1481 0.1481 0.0562 0.0396
free energy = -0.497076447402E+02 energy without entropy= -0.495323215773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.5839533E+00 (-0.3864373E+00)
number of electron 63.9999986 magnetization
augmentation part -0.4001921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2059
0.5891 0.3272 0.1119 0.1119 0.0382 0.0568
free energy = -0.491236914331E+02 energy without entropy= -0.491017714485E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) : 0.3564000E+00 (-0.6738440E-01)
number of electron 63.9999978 magnetization
augmentation part -0.4098877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2203
0.5470 0.5470 0.1451 0.1038 0.1038 0.0567 0.0385
free energy = -0.487672914494E+02 energy without entropy= -0.485361283770E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.7502750E-01 (-0.8919792E-01)
number of electron 63.9999982 magnetization
augmentation part -0.3809781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2338
0.5688 0.5688 0.3397 0.1109 0.1109 0.0385 0.0567 0.0763
free energy = -0.486922639477E+02 energy without entropy= -0.483818423921E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) : 0.2041463E-01 (-0.1848269E-01)
number of electron 63.9999983 magnetization
augmentation part -0.4439259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2787
0.7059 0.7059 0.4722 0.2326 0.1092 0.1092 0.0385 0.0566 0.0785
free energy = -0.486718493217E+02 energy without entropy= -0.483112481754E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.1508371E-01 (-0.1140826E-01)
number of electron 63.9999981 magnetization
augmentation part -0.4358246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3298
0.9885 0.9885 0.5022 0.2972 0.1274 0.1102 0.1102 0.0385 0.0565 0.0785
free energy = -0.486869330364E+02 energy without entropy= -0.483438689632E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3267770E-01 (-0.3601793E-01)
number of electron 63.9999983 magnetization
augmentation part -0.5483606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3506
1.1917 1.1917 0.4089 0.4089 0.1768 0.1097 0.1097 0.0385 0.0565 0.0781
0.0857
free energy = -0.487196107378E+02 energy without entropy= -0.483230342587E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.4597903E-01 (-0.2979893E-01)
number of electron 63.9999982 magnetization
augmentation part -0.5772141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3666
1.2625 1.2625 0.4910 0.4910 0.2626 0.1605 0.1101 0.1101 0.0385 0.0565
0.0772 0.0772
free energy = -0.486736317054E+02 energy without entropy= -0.482784211724E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.7207409E-02 (-0.5608095E-02)
number of electron 63.9999982 magnetization
augmentation part -0.4916384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3901
1.3623 1.3623 0.5869 0.5869 0.3038 0.2461 0.1520 0.1101 0.1101 0.0385
0.0565 0.0776 0.0776
free energy = -0.486664242968E+02 energy without entropy= -0.482754721387E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1961749E-02 (-0.3188283E-02)
number of electron 63.9999981 magnetization
augmentation part -0.4863075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4236
2.0983 0.9897 0.6680 0.6680 0.3426 0.3426 0.2011 0.1501 0.1101 0.1101
0.0385 0.0565 0.0775 0.0775
free energy = -0.486683860460E+02 energy without entropy= -0.482789006988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.5286565E-02 (-0.4434597E-02)
number of electron 63.9999982 magnetization
augmentation part -0.4947811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4228
2.1721 0.9348 0.7322 0.7322 0.3873 0.3873 0.2252 0.1600 0.1401 0.1102
0.1102 0.0385 0.0565 0.0775 0.0775
free energy = -0.486736726112E+02 energy without entropy= -0.482838631574E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) : 0.7029587E-02 (-0.1592312E-02)
number of electron 63.9999982 magnetization
augmentation part -0.4980583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4429
2.2338 0.9323 0.8654 0.8654 0.4524 0.4524 0.2530 0.2530 0.1634 0.1448
0.1101 0.1101 0.0385 0.0565 0.0775 0.0775
free energy = -0.486666430238E+02 energy without entropy= -0.482752318543E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3783677E-02 (-0.5437452E-03)
number of electron 63.9999981 magnetization
augmentation part -0.4930621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4507
2.2472 0.9600 0.9600 0.8959 0.5304 0.5304 0.2838 0.2838 0.2010 0.1572
0.1427 0.1101 0.1101 0.0385 0.0565 0.0775 0.0775
free energy = -0.486704267006E+02 energy without entropy= -0.482786424439E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) : 0.3180727E-02 (-0.4148169E-03)
number of electron 63.9999981 magnetization
augmentation part -0.4882036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4720
2.3225 1.1433 1.1433 0.7756 0.6475 0.6475 0.3653 0.2676 0.2141 0.1962
0.1600 0.1434 0.1101 0.1101 0.0385 0.0565 0.0775 0.0775
free energy = -0.486672459733E+02 energy without entropy= -0.482801557368E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.7167803E-03 (-0.3484201E-03)
number of electron 63.9999981 magnetization
augmentation part -0.4843535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4767
2.3296 1.2301 1.2301 0.7898 0.6671 0.6671 0.3646 0.3008 0.3008 0.2308
0.1741 0.1598 0.1433 0.1101 0.1101 0.0385 0.0565 0.0775 0.0775
free energy = -0.486679627536E+02 energy without entropy= -0.482852713903E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.7333351E-03 (-0.4464352E-04)
number of electron 63.9999981 magnetization
augmentation part -0.4827094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5027
2.4335 1.3036 1.3036 0.8641 0.8641 0.5141 0.5004 0.5004 0.3288 0.2686
0.2305 0.0385 0.1101 0.1101 0.1695 0.1586 0.1433 0.0565 0.0775 0.0775
free energy = -0.486686960887E+02 energy without entropy= -0.482850380900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2147488E-03 (-0.1557587E-04)
number of electron 63.9999981 magnetization
augmentation part -0.4809275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5326
2.5248 1.8267 1.0651 0.9895 0.9895 0.5899 0.5899 0.4616 0.3995 0.2878
0.2878 0.2307 0.0385 0.1101 0.1101 0.1699 0.1588 0.1433 0.0565 0.0775
0.0775
free energy = -0.486689108375E+02 energy without entropy= -0.482864594558E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3350466E-05 (-0.7254357E-05)
number of electron 63.9999981 magnetization
augmentation part -0.4809275 magnetization
free energy = -0.486689074870E+02 energy without entropy= -0.482858832770E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.9247 2 -73.8916 3 -74.0840 4 -96.2263 5 -95.5398
6 -96.0277 7 -95.2514 8 -95.2284 9 -95.1654 10 -78.9334
11 -40.4150 12 -40.5866 13 -40.6082 14 -40.7206 15 -39.9034
16 -40.1503 17 -40.2361 18 -40.7685 19 -40.2445 20 -39.9931
21 -40.9617 22 -40.7427 23 -42.4608 24 -40.5851 25 -40.7175
26 -40.5954 27 -40.7589 28 -40.5373 29 -41.0050
E-fermi : -4.8171 XC(G=0): -3.0941 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7082 2.00000
2 -18.4059 2.00000
3 -16.4061 2.00000
4 -16.3214 2.00000
5 -12.1931 2.00000
6 -11.9210 2.00000
7 -11.7059 2.00000
8 -11.5548 2.00000
9 -11.2200 2.00000
10 -10.9606 2.00000
11 -8.1813 2.00000
12 -7.1125 2.00000
13 -7.0039 2.00000
14 -6.9983 2.00000
15 -6.9205 2.00000
16 -6.7328 2.00000
17 -6.2191 2.00000
18 -6.0462 2.00000
19 -5.7249 2.00000
20 -5.5858 2.00000
21 -5.3540 2.00098
22 -5.2815 2.00495
23 -5.1486 2.04089
24 -5.1107 2.05812
25 -4.9768 1.97916
26 -4.9512 1.89818
27 -4.9129 1.71671
28 -4.9018 1.65045
29 -4.8774 1.48530
30 -4.8595 1.34947
31 -4.8488 1.26434
32 -4.8365 1.16270
33 -4.8148 0.98059
34 -4.8016 0.86881
35 -4.7807 0.69751
36 -4.7590 0.53065
37 -4.7203 0.27723
38 -4.7091 0.21741
39 -4.5878 -0.06882
40 -4.5601 -0.06989
41 -4.4638 -0.03149
42 -4.3780 -0.00808
43 -4.2994 -0.00155
44 -4.2279 -0.00025
45 -4.1377 -0.00002
46 -3.7705 -0.00000
47 -3.6386 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7081 2.00000
2 -18.4058 2.00000
3 -16.4060 2.00000
4 -16.3214 2.00000
5 -12.1931 2.00000
6 -11.9210 2.00000
7 -11.7059 2.00000
8 -11.5547 2.00000
9 -11.2200 2.00000
10 -10.9607 2.00000
11 -8.1812 2.00000
12 -7.1129 2.00000
13 -7.0061 2.00000
14 -6.9965 2.00000
15 -6.9182 2.00000
16 -6.7314 2.00000
17 -6.2227 2.00000
18 -6.0467 2.00000
19 -5.7287 2.00000
20 -5.5895 2.00000
21 -5.3563 2.00092
22 -5.2527 2.00864
23 -5.1513 2.03969
24 -5.1223 2.05295
25 -4.9641 1.94283
26 -4.9453 1.87508
27 -4.9202 1.75682
28 -4.8945 1.60374
29 -4.8721 1.44661
30 -4.8605 1.35760
31 -4.8324 1.12890
32 -4.8279 1.09143
33 -4.8166 0.99594
34 -4.8096 0.93665
35 -4.7963 0.82466
36 -4.7603 0.54004
37 -4.7324 0.34966
38 -4.7092 0.21790
39 -4.6043 -0.06110
40 -4.5477 -0.06702
41 -4.4752 -0.03626
42 -4.3773 -0.00798
43 -4.2993 -0.00154
44 -4.2283 -0.00025
45 -4.1365 -0.00002
46 -3.7719 -0.00000
47 -3.6671 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7081 2.00000
2 -18.4058 2.00000
3 -16.4060 2.00000
4 -16.3214 2.00000
5 -12.1930 2.00000
6 -11.9210 2.00000
7 -11.7060 2.00000
8 -11.5548 2.00000
9 -11.2200 2.00000
10 -10.9606 2.00000
11 -8.1810 2.00000
12 -7.1125 2.00000
13 -7.0039 2.00000
14 -6.9984 2.00000
15 -6.9203 2.00000
16 -6.7325 2.00000
17 -6.2187 2.00000
18 -6.0461 2.00000
19 -5.7252 2.00000
20 -5.5860 2.00000
21 -5.3546 2.00096
22 -5.2775 2.00536
23 -5.1481 2.04109
24 -5.0696 2.07050
25 -5.0251 2.05756
26 -4.9669 1.95168
27 -4.9079 1.68740
28 -4.8884 1.56308
29 -4.8790 1.49688
30 -4.8723 1.44802
31 -4.8562 1.32384
32 -4.8351 1.15104
33 -4.8225 1.04538
34 -4.8075 0.91824
35 -4.7660 0.58285
36 -4.7411 0.40529
37 -4.7157 0.25177
38 -4.7060 0.20155
39 -4.5870 -0.06904
40 -4.5587 -0.06963
41 -4.4648 -0.03189
42 -4.3789 -0.00822
43 -4.3017 -0.00163
44 -4.2282 -0.00025
45 -4.1384 -0.00002
46 -3.7725 -0.00000
47 -3.6646 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7080 2.00000
2 -18.4057 2.00000
3 -16.4060 2.00000
4 -16.3213 2.00000
5 -12.1930 2.00000
6 -11.9210 2.00000
7 -11.7059 2.00000
8 -11.5547 2.00000
9 -11.2200 2.00000
10 -10.9607 2.00000
11 -8.1810 2.00000
12 -7.1128 2.00000
13 -7.0063 2.00000
14 -6.9966 2.00000
15 -6.9180 2.00000
16 -6.7312 2.00000
17 -6.2223 2.00000
18 -6.0466 2.00000
19 -5.7290 2.00000
20 -5.5895 2.00000
21 -5.3545 2.00097
22 -5.2521 2.00873
23 -5.1517 2.03948
24 -5.0758 2.06959
25 -5.0416 2.06721
26 -4.9311 1.81217
27 -4.9081 1.68844
28 -4.8999 1.63822
29 -4.8720 1.44537
30 -4.8646 1.38951
31 -4.8413 1.20318
32 -4.8286 1.09673
33 -4.8273 1.08572
34 -4.8040 0.88926
35 -4.7793 0.68654
36 -4.7587 0.52826
37 -4.7250 0.30454
38 -4.7054 0.19859
39 -4.6045 -0.06103
40 -4.5469 -0.06678
41 -4.4742 -0.03583
42 -4.3773 -0.00798
43 -4.3024 -0.00165
44 -4.2278 -0.00025
45 -4.1370 -0.00002
46 -3.7734 -0.00000
47 -3.6533 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.824 16.599 0.003 -0.003 0.003 0.009 -0.012 0.007
16.599 19.932 0.004 -0.003 0.004 0.011 -0.015 0.009
0.003 0.004 -7.231 -0.000 -0.003 -10.003 -0.000 -0.005
-0.003 -0.003 -0.000 -7.219 0.005 -0.000 -9.986 0.009
0.003 0.004 -0.003 0.005 -7.225 -0.005 0.009 -9.995
0.009 0.011 -10.003 -0.000 -0.005 -13.187 0.000 -0.008
-0.012 -0.015 -0.000 -9.986 0.009 0.000 -13.160 0.014
0.007 0.009 -0.005 0.009 -9.995 -0.008 0.014 -13.174
total augmentation occupancy for first ion, spin component: 1
4.618 -1.615 -0.511 0.830 -0.334 0.138 -0.205 0.097
-1.615 0.769 0.426 -0.785 0.240 -0.086 0.137 -0.056
-0.511 0.426 1.505 -0.329 0.317 -0.168 0.089 -0.101
0.830 -0.785 -0.329 1.739 -0.187 0.091 -0.214 0.059
-0.334 0.240 0.317 -0.187 1.641 -0.100 0.056 -0.202
0.138 -0.086 -0.168 0.091 -0.100 0.024 -0.018 0.020
-0.205 0.137 0.089 -0.214 0.056 -0.018 0.032 -0.012
0.097 -0.056 -0.101 0.059 -0.202 0.020 -0.012 0.030
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -202.42765 126.51617 -324.14591 21.99342 -82.70506 11.53554
Hartree 379.67831 690.67229 286.69544 5.75998 -61.02757 3.11250
E(xc) -197.47919 -197.44620 -197.40742 0.11425 -0.14058 0.18903
Local -808.25156 -1443.34236 -599.84965 -29.62489 139.25065 -24.34425
n-local 160.83234 163.90311 158.24397 -1.64193 2.90230 -0.11581
augment -32.67596 -33.23345 -32.51418 0.00519 -0.33817 -0.04951
Kinetic 668.56474 658.06519 676.51068 3.53975 0.71313 2.87073
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.2896812 -29.3959702 -26.9977658 0.1457900 -1.3453056 -6.8017729
in kB -19.5003385 -21.8044246 -20.0255594 0.1081395 -0.9978787 -5.0452067
external PRESSURE = -20.4434408 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.583E+01 -.136E+02 0.387E+02 0.587E+00 0.244E+02 -.594E+02 -.301E+01 -.973E+01 0.235E+02 -.639E-02 0.249E-02 0.874E-02
0.170E+02 0.272E+02 -.251E+02 -.129E+02 -.328E+02 0.294E+02 -.600E+01 0.829E+01 -.600E+01 -.981E-02 0.134E-01 0.141E-02
-.123E+02 -.143E+02 0.863E+01 0.114E+02 0.158E+02 -.813E+01 0.157E+01 -.233E+01 -.946E+00 0.128E-01 -.101E-01 0.140E-01
0.288E+00 -.142E+02 -.239E+02 0.551E+00 0.145E+02 0.260E+02 -.165E+01 -.437E+00 -.353E+01 0.237E-03 -.145E-01 0.831E-02
-.159E+02 0.690E+01 0.177E+02 0.124E+02 -.876E+01 -.160E+02 0.403E+01 0.219E+01 -.201E+01 0.178E-01 -.506E-02 0.134E-01
-.246E+02 -.529E+01 -.175E+02 0.257E+02 0.561E+01 0.183E+02 -.179E+01 -.517E+00 -.113E+01 0.630E-02 -.333E-02 -.518E-02
-.484E+02 -.548E+01 -.538E+02 0.488E+02 0.488E+01 0.564E+02 -.325E+01 0.377E-01 -.540E+01 0.839E-02 0.426E-02 -.861E-02
0.251E+02 0.840E+01 0.505E+01 -.286E+02 -.134E+02 -.240E+01 0.411E+01 0.698E+01 -.351E+01 -.783E-02 -.442E-02 0.611E-02
0.237E+02 -.262E+02 0.190E+02 -.260E+02 0.276E+02 -.178E+02 0.313E+01 -.153E+01 -.164E+01 -.141E-01 0.355E-01 0.431E-02
-.108E+02 0.190E+02 0.215E+02 0.114E+02 -.195E+02 -.215E+02 -.758E+00 0.738E+00 0.865E-01 0.138E-01 -.967E-02 0.142E-01
-.306E+01 0.742E+01 0.112E+02 0.435E+01 -.102E+02 -.115E+02 -.133E+01 0.266E+01 0.268E+00 -.606E-02 0.208E-01 -.770E-02
-.295E+01 -.139E+01 0.244E+01 0.290E+01 0.135E+01 -.236E+01 0.336E-02 0.165E-01 -.928E-02 0.138E-02 -.553E-03 0.805E-03
-.163E+02 -.592E+01 0.155E+02 0.174E+02 0.660E+01 -.163E+02 -.170E+01 -.114E+01 0.143E+01 0.637E-02 -.480E-03 0.235E-02
0.105E+02 -.435E+01 -.867E+01 -.107E+02 0.362E+01 0.845E+01 0.837E-03 -.775E-01 -.124E+00 -.136E-02 0.106E-02 -.210E-02
-.198E+01 -.169E-01 -.240E+00 0.187E+01 -.302E-01 0.634E+00 -.346E-01 0.219E-01 0.991E-01 0.855E-03 0.323E-02 -.457E-02
-.978E+01 -.118E+01 0.396E+01 0.938E+01 0.128E+01 -.398E+01 -.118E+00 0.105E+00 0.205E-01 0.673E-02 0.649E-02 0.223E-02
-.475E+01 -.183E+00 -.413E+01 0.477E+01 0.156E+00 0.412E+01 0.423E-02 -.316E-01 0.273E-01 0.565E-02 0.839E-03 0.758E-03
0.410E+01 0.188E+01 -.408E+01 -.370E+01 -.156E+01 0.400E+01 0.271E-01 0.712E-01 -.135E-01 -.200E-02 0.193E-02 -.241E-02
0.686E+01 -.509E+00 0.514E+01 -.624E+01 0.568E+00 -.417E+01 0.125E+00 -.517E-01 0.290E+00 -.771E-02 -.870E-02 0.101E-01
0.170E+01 -.948E+01 -.778E+01 -.197E+01 0.931E+01 0.748E+01 -.490E+00 -.891E+00 -.586E+00 -.221E-02 -.347E-02 0.106E-02
-.896E+00 -.465E+01 0.141E+01 0.961E+00 0.403E+01 -.168E+01 0.672E-01 -.173E+00 0.102E-01 -.870E-02 0.122E-02 0.945E-03
0.274E+01 -.418E+01 0.138E+02 -.276E+01 0.373E+01 -.129E+02 0.999E-02 -.219E+00 0.488E+00 -.331E-02 -.249E-02 0.130E-02
0.355E+02 0.332E+02 -.363E+02 -.392E+02 -.370E+02 0.403E+02 0.360E+01 0.379E+01 -.391E+01 0.195E-02 0.556E-02 -.419E-02
0.801E+01 -.326E+01 -.753E+01 -.762E+01 0.295E+01 0.722E+01 0.857E-01 -.103E+00 -.420E-01 -.241E-02 -.159E-02 -.331E-03
0.197E+02 -.101E+02 0.113E+02 -.185E+02 0.841E+01 -.975E+01 0.484E+00 -.570E+00 0.482E+00 -.208E-02 0.442E-02 0.294E-02
-.521E+01 -.555E+01 -.126E+01 0.441E+01 0.284E+01 0.123E+01 -.301E+00 -.803E+00 -.840E-02 0.621E-03 0.237E-02 -.933E-05
-.134E+01 0.818E+01 -.212E+01 0.207E+01 -.559E+01 0.217E+01 0.269E+00 0.863E+00 0.263E-01 0.211E-02 0.139E-02 -.137E-02
0.248E+01 0.413E+01 0.105E+02 -.287E+01 -.336E+01 -.989E+01 -.854E-01 0.141E+00 0.208E+00 -.279E-02 0.101E-02 0.231E-02
-.226E+01 0.602E+01 0.853E+01 0.205E+01 -.519E+01 -.797E+01 -.408E-01 0.687E-01 0.642E-01 -.356E-02 0.399E-02 0.363E-02
-----------------------------------------------------------------------------------------------
0.301E+01 -.741E+01 0.182E+01 0.102E-13 -.187E-13 -.444E-14 -.303E+01 0.737E+01 -.187E+01 0.473E-02 0.456E-01 0.625E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18101 11.65320 8.12972 3.406592 1.066917 2.801193
14.33230 8.00325 9.25608 -1.885007 2.662143 -1.673242
7.30455 4.79371 5.19072 0.727693 -0.925441 -0.430326
1.13558 3.79905 9.21142 -0.806554 -0.189108 -1.476091
3.87437 0.81301 5.82221 0.586997 0.327903 -0.272359
6.42462 1.42936 10.01289 -0.693861 -0.202602 -0.376364
2.81649 0.09067 9.60511 -2.834551 -0.559793 -2.828233
11.80985 1.15877 6.75174 0.642602 1.990882 -0.856322
0.57445 8.99254 3.90812 0.880522 -0.074286 -0.452640
1.93135 5.57878 4.65734 -0.187451 0.198665 0.051912
1.23642 7.61077 3.74241 -0.055427 -0.143632 -0.006255
7.56589 7.88649 2.09204 -0.040956 -0.029462 0.063303
4.99114 1.54264 4.89353 -0.632000 -0.466184 0.632294
12.59797 10.69225 9.70706 -0.242474 -0.798682 -0.347504
1.67387 9.67472 0.73529 -0.138915 -0.022365 0.487958
4.05376 8.95674 4.06388 -0.507976 0.213406 0.003943
4.47765 6.62508 8.85320 0.033259 -0.058473 0.016721
10.10007 9.13686 9.99257 0.431641 0.387890 -0.095458
14.90442 3.85807 6.50216 0.746574 -0.002366 1.264835
12.61963 2.63839 7.77819 -0.754966 -1.072068 -0.880919
10.12107 3.70229 5.53834 0.123888 -0.792084 -0.260529
11.76839 2.13990 4.53547 -0.008021 -0.667068 1.393727
0.61187 11.05330 8.77343 -0.098735 0.023775 0.067846
12.34696 4.19529 9.33177 0.472800 -0.414208 -0.359492
13.41522 9.24788 8.41821 1.658025 -2.217090 2.022421
7.41062 9.55160 8.88012 -1.098489 -3.515538 -0.033536
6.91390 8.09870 8.84438 1.009903 3.458049 0.078643
12.82551 0.13166 4.23153 -0.477733 0.912749 0.838639
8.46047 2.43392 3.81803 -0.257381 0.908071 0.625834
-----------------------------------------------------------------------------------
total drift: -0.015490 0.010698 0.013757
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -48.6689074870 eV
energy without entropy= -48.2858832770 energy(sigma->0) = -48.54123275
d Force = 0.4087007E+01[ 0.354E+01, 0.463E+01] d Energy = 0.4349814E+01-0.263E+00
d Force =-0.4373288E+02[-0.500E+02,-0.374E+02] d Ewald =-0.4330470E+02-0.428E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.553E+01 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.6463
eigenvalue spectrum of G is 1.0038 0.2888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2590795E+01 (-0.9077194E+01)
number of electron 64.0000001 magnetization
augmentation part -0.4267582 magnetization
free energy = -0.512597062619E+02 energy without entropy= -0.509195951449E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.1365140E+02 (-0.8840905E+01)
number of electron 63.9999999 magnetization
augmentation part -0.2218933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1941
0.1941
free energy = -0.649111064348E+02 energy without entropy= -0.649444913921E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) : 0.7297938E+01 (-0.9347763E+00)
number of electron 63.9999990 magnetization
augmentation part -0.7579433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1480
0.1480 0.1480
free energy = -0.576131683801E+02 energy without entropy= -0.576257450451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) : 0.2408088E+01 (-0.3491289E+00)
number of electron 63.9999985 magnetization
augmentation part -1.2682452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1225
0.1622 0.1622 0.0432
free energy = -0.552050807037E+02 energy without entropy= -0.550995664757E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.2217357E+01 (-0.1187182E+01)
number of electron 63.9999987 magnetization
augmentation part -0.2131636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1186
0.1863 0.1863 0.0643 0.0374
free energy = -0.529877233914E+02 energy without entropy= -0.529954631820E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) : 0.8005093E+00 (-0.1294673E+00)
number of electron 63.9999991 magnetization
augmentation part -0.5629710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1427
0.2472 0.2472 0.1352 0.0420 0.0420
free energy = -0.521872140828E+02 energy without entropy= -0.519674233558E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.5256892E+00 (-0.1014127E+00)
number of electron 63.9999991 magnetization
augmentation part -0.4125295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1533
0.2938 0.2938 0.1246 0.1246 0.0413 0.0413
free energy = -0.516615248878E+02 energy without entropy= -0.514700058654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) : 0.3083325E+00 (-0.1014240E+00)
number of electron 63.9999994 magnetization
augmentation part -0.4798808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1723
0.3075 0.3075 0.2894 0.1306 0.0893 0.0411 0.0411
free energy = -0.513531923526E+02 energy without entropy= -0.509529126315E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.1363160E+00 (-0.1125212E+00)
number of electron 64.0000003 magnetization
augmentation part -0.4588034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1977
0.5825 0.2968 0.2968 0.1287 0.1287 0.0410 0.0410 0.0666
free energy = -0.514895083829E+02 energy without entropy= -0.511324205745E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4815624E-01 (-0.9246313E-01)
number of electron 63.9999992 magnetization
augmentation part -0.4856619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2070
0.6726 0.3093 0.3093 0.1836 0.1477 0.0909 0.0410 0.0410 0.0679
free energy = -0.514413521402E+02 energy without entropy= -0.510941185025E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1963333E-01 (-0.4112942E-01)
number of electron 63.9999993 magnetization
augmentation part -0.4821363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2478
0.6924 0.6924 0.2965 0.2965 0.1314 0.1314 0.0899 0.0410 0.0410 0.0659
free energy = -0.514609854713E+02 energy without entropy= -0.511078701652E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.5328079E-01 (-0.1087584E-01)
number of electron 63.9999994 magnetization
augmentation part -0.4718261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2877
0.9384 0.9384 0.2901 0.2901 0.2074 0.1325 0.1325 0.0410 0.0410 0.0869
0.0662
free energy = -0.514077046793E+02 energy without entropy= -0.510293411093E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.1098541E-01 (-0.8951942E-02)
number of electron 63.9999997 magnetization
augmentation part -0.4655419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3007
1.0202 1.0202 0.2908 0.2908 0.3164 0.1673 0.1336 0.1336 0.0410 0.0410
0.0872 0.0662
free energy = -0.513967192672E+02 energy without entropy= -0.510006935282E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.1213387E-01 (-0.4055800E-02)
number of electron 63.9999998 magnetization
augmentation part -0.4640246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3175
0.8992 0.8992 0.6580 0.4245 0.2897 0.2897 0.1665 0.1326 0.1326 0.0410
0.0410 0.0870 0.0662
free energy = -0.514088531353E+02 energy without entropy= -0.510050806395E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2304461E-02 (-0.6495302E-03)
number of electron 63.9999997 magnetization
augmentation part -0.4751337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3736
1.6378 0.7478 0.7478 0.6065 0.2894 0.2894 0.2490 0.1622 0.1326 0.1326
0.0410 0.0410 0.0871 0.0662
free energy = -0.514065486740E+02 energy without entropy= -0.510025794668E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) : 0.3906985E-04 (-0.1275198E-02)
number of electron 63.9999996 magnetization
augmentation part -0.4727810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3934
2.0458 0.8848 0.6207 0.6207 0.2893 0.2893 0.2985 0.1902 0.1618 0.1327
0.1327 0.0410 0.0410 0.0871 0.0662
free energy = -0.514065096041E+02 energy without entropy= -0.510055653584E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2355461E-03 (-0.3177514E-03)
number of electron 63.9999996 magnetization
augmentation part -0.4770803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4132
2.2192 0.9212 0.6958 0.6958 0.2893 0.2893 0.3883 0.2757 0.1741 0.1616
0.1326 0.1326 0.0410 0.0410 0.0871 0.0662
free energy = -0.514067451503E+02 energy without entropy= -0.510004654856E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.7646603E-03 (-0.3277123E-03)
number of electron 63.9999997 magnetization
augmentation part -0.4717326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4570
2.3779 1.1019 1.1019 0.5907 0.5907 0.2893 0.2893 0.3324 0.2590 0.1741
0.1614 0.1326 0.1326 0.0410 0.0410 0.0871 0.0662
free energy = -0.514075098105E+02 energy without entropy= -0.510031842716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1019680E-02 (-0.1925129E-03)
number of electron 63.9999996 magnetization
augmentation part -0.4760933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4842
2.5160 1.4249 1.1262 0.6180 0.6180 0.2893 0.2893 0.4028 0.3341 0.2605
0.0410 0.0410 0.0662 0.0871 0.1326 0.1326 0.1616 0.1739
free energy = -0.514064901306E+02 energy without entropy= -0.510028417027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.4710682E-03 (-0.1614543E-04)
number of electron 63.9999996 magnetization
augmentation part -0.4729149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4877
2.5274 1.5143 1.1312 0.6463 0.6463 0.2893 0.2893 0.3790 0.3790 0.3717
0.2564 0.0410 0.0410 0.0662 0.0871 0.1326 0.1326 0.1615 0.1738
free energy = -0.514069611989E+02 energy without entropy= -0.510044700099E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 377
total energy-change (2. order) :-0.9287319E-04 (-0.7602791E-05)
number of electron 63.9999996 magnetization
augmentation part -0.4757172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5067
2.5045 1.4491 1.2914 0.6744 0.6744 0.5771 0.5771 0.2893 0.2893 0.3926
0.3225 0.2558 0.0410 0.0410 0.0662 0.0871 0.1326 0.1326 0.1616 0.1738
free energy = -0.514070540720E+02 energy without entropy= -0.510037949293E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.4707056E-04 (-0.6965244E-05)
number of electron 63.9999996 magnetization
augmentation part -0.4751002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5479
2.5673 1.9544 1.3476 1.0043 0.5888 0.5888 0.6246 0.2893 0.2893 0.4517
0.3819 0.3259 0.2560 0.0410 0.0410 0.0662 0.0871 0.1326 0.1326 0.1616
0.1738
free energy = -0.514070070015E+02 energy without entropy= -0.510035577321E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 258
total energy-change (2. order) :-0.3608505E-04 (-0.7206856E-06)
number of electron 63.9999996 magnetization
augmentation part -0.4752133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
2.8349 2.1442 1.2608 1.1589 0.7667 0.6867 0.5918 0.5918 0.2893 0.2893
0.4014 0.3795 0.3223 0.2560 0.0410 0.0410 0.0662 0.0871 0.1326 0.1326
0.1616 0.1738
free energy = -0.514070430865E+02 energy without entropy= -0.510036072540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 24) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) :-0.2167349E-04 (-0.5251974E-05)
number of electron 63.9999996 magnetization
augmentation part -0.4741084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6009
2.9980 2.2534 1.2342 1.2342 0.8404 0.8404 0.5853 0.5853 0.2893 0.2893
0.4906 0.4065 0.3628 0.3191 0.2559 0.0410 0.0410 0.0662 0.0871 0.1326
0.1326 0.1616 0.1738
free energy = -0.514070647600E+02 energy without entropy= -0.510035693254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 25) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2147558E-05 (-0.6970694E-06)
number of electron 63.9999996 magnetization
augmentation part -0.4741084 magnetization
free energy = -0.514070626125E+02 energy without entropy= -0.510035103985E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.9314 2 -73.7986 3 -74.0851 4 -96.2363 5 -95.5092
6 -96.0245 7 -95.0358 8 -95.0649 9 -95.1256 10 -78.9248
11 -40.3833 12 -40.5778 13 -40.7078 14 -40.7080 15 -39.8726
16 -40.1324 17 -40.2289 18 -40.7425 19 -40.1975 20 -39.9669
21 -40.9525 22 -40.7025 23 -42.0348 24 -40.5536 25 -40.6297
26 -40.3783 27 -40.4945 28 -40.5329 29 -41.0185
E-fermi : -4.8128 XC(G=0): -3.0778 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7029 2.00000
2 -18.3231 2.00000
3 -16.5250 2.00000
4 -16.3199 2.00000
5 -12.2620 2.00000
6 -11.8813 2.00000
7 -11.7005 2.00000
8 -11.5610 2.00000
9 -11.2234 2.00000
10 -10.9350 2.00000
11 -8.3315 2.00000
12 -7.4454 2.00000
13 -7.1663 2.00000
14 -7.0967 2.00000
15 -7.0424 2.00000
16 -6.7103 2.00000
17 -6.1753 2.00000
18 -6.1497 2.00000
19 -5.8236 2.00000
20 -5.7408 2.00000
21 -5.3879 2.00037
22 -5.3186 2.00203
23 -5.1673 2.03102
24 -5.0977 2.06168
25 -4.9711 1.97557
26 -4.9428 1.88233
27 -4.8990 1.65985
28 -4.8941 1.62894
29 -4.8721 1.47785
30 -4.8488 1.29949
31 -4.8425 1.24785
32 -4.8341 1.17880
33 -4.8122 0.99516
34 -4.7982 0.87652
35 -4.7816 0.73967
36 -4.7559 0.53897
37 -4.7213 0.30838
38 -4.7091 0.23981
39 -4.5581 -0.07024
40 -4.5353 -0.06444
41 -4.4584 -0.03105
42 -4.3798 -0.00906
43 -4.3028 -0.00185
44 -4.2259 -0.00027
45 -4.1201 -0.00001
46 -3.7284 -0.00000
47 -3.5960 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7027 2.00000
2 -18.3231 2.00000
3 -16.5250 2.00000
4 -16.3199 2.00000
5 -12.2620 2.00000
6 -11.8813 2.00000
7 -11.7004 2.00000
8 -11.5609 2.00000
9 -11.2234 2.00000
10 -10.9351 2.00000
11 -8.3314 2.00000
12 -7.4455 2.00000
13 -7.1655 2.00000
14 -7.0959 2.00000
15 -7.0425 2.00000
16 -6.7094 2.00000
17 -6.1787 2.00000
18 -6.1495 2.00000
19 -5.8239 2.00000
20 -5.7449 2.00000
21 -5.3924 2.00033
22 -5.2969 2.00328
23 -5.1668 2.03124
24 -5.1071 2.05782
25 -4.9542 1.92457
26 -4.9409 1.87451
27 -4.9099 1.72413
28 -4.8885 1.59244
29 -4.8687 1.45317
30 -4.8603 1.38930
31 -4.8231 1.08698
32 -4.8227 1.08363
33 -4.8128 0.99988
34 -4.8045 0.92952
35 -4.7977 0.87266
36 -4.7566 0.54459
37 -4.7306 0.36539
38 -4.7071 0.22907
39 -4.5753 -0.07047
40 -4.5220 -0.05929
41 -4.4644 -0.03351
42 -4.3784 -0.00882
43 -4.3026 -0.00184
44 -4.2263 -0.00027
45 -4.1190 -0.00001
46 -3.7297 -0.00000
47 -3.6003 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7027 2.00000
2 -18.3231 2.00000
3 -16.5250 2.00000
4 -16.3199 2.00000
5 -12.2619 2.00000
6 -11.8813 2.00000
7 -11.7005 2.00000
8 -11.5610 2.00000
9 -11.2234 2.00000
10 -10.9350 2.00000
11 -8.3313 2.00000
12 -7.4453 2.00000
13 -7.1662 2.00000
14 -7.0969 2.00000
15 -7.0422 2.00000
16 -6.7100 2.00000
17 -6.1746 2.00000
18 -6.1499 2.00000
19 -5.8236 2.00000
20 -5.7411 2.00000
21 -5.3887 2.00036
22 -5.3154 2.00218
23 -5.1670 2.03114
24 -5.0671 2.07029
25 -4.9957 2.02764
26 -4.9610 1.94667
27 -4.9027 1.68235
28 -4.8798 1.53336
29 -4.8694 1.45824
30 -4.8670 1.44041
31 -4.8504 1.31233
32 -4.8328 1.16825
33 -4.8186 1.04910
34 -4.8053 0.93615
35 -4.7667 0.62080
36 -4.7413 0.43545
37 -4.7150 0.27202
38 -4.7063 0.22498
39 -4.5567 -0.07003
40 -4.5341 -0.06403
41 -4.4589 -0.03126
42 -4.3803 -0.00914
43 -4.3051 -0.00194
44 -4.2264 -0.00027
45 -4.1207 -0.00001
46 -3.7294 -0.00000
47 -3.5956 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7026 2.00000
2 -18.3231 2.00000
3 -16.5250 2.00000
4 -16.3199 2.00000
5 -12.2619 2.00000
6 -11.8812 2.00000
7 -11.7005 2.00000
8 -11.5609 2.00000
9 -11.2234 2.00000
10 -10.9351 2.00000
11 -8.3312 2.00000
12 -7.4455 2.00000
13 -7.1655 2.00000
14 -7.0961 2.00000
15 -7.0423 2.00000
16 -6.7092 2.00000
17 -6.1781 2.00000
18 -6.1498 2.00000
19 -5.8239 2.00000
20 -5.7452 2.00000
21 -5.3909 2.00034
22 -5.2964 2.00331
23 -5.1668 2.03124
24 -5.0733 2.06924
25 -5.0132 2.05061
26 -4.9261 1.80899
27 -4.9024 1.68049
28 -4.8929 1.62136
29 -4.8659 1.43249
30 -4.8620 1.40262
31 -4.8407 1.23352
32 -4.8237 1.09232
33 -4.8204 1.06379
34 -4.8032 0.91844
35 -4.7761 0.69479
36 -4.7553 0.53528
37 -4.7245 0.32737
38 -4.7046 0.21645
39 -4.5752 -0.07048
40 -4.5215 -0.05908
41 -4.4626 -0.03278
42 -4.3782 -0.00879
43 -4.3056 -0.00197
44 -4.2260 -0.00027
45 -4.1196 -0.00001
46 -3.7303 -0.00000
47 -3.5902 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.825 16.600 0.002 -0.002 0.002 0.006 -0.010 0.004
16.600 19.934 0.002 -0.002 0.002 0.007 -0.012 0.005
0.002 0.002 -7.231 0.001 -0.004 -10.004 0.002 -0.006
-0.002 -0.002 0.001 -7.219 0.006 0.002 -9.986 0.009
0.002 0.002 -0.004 0.006 -7.228 -0.006 0.009 -9.999
0.006 0.007 -10.004 0.002 -0.006 -13.188 0.003 -0.010
-0.010 -0.012 0.002 -9.986 0.009 0.003 -13.161 0.013
0.004 0.005 -0.006 0.009 -9.999 -0.010 0.013 -13.182
total augmentation occupancy for first ion, spin component: 1
4.581 -1.604 -0.402 0.778 -0.190 0.108 -0.196 0.054
-1.604 0.763 0.349 -0.748 0.140 -0.069 0.133 -0.032
-0.402 0.349 1.530 -0.203 0.289 -0.178 0.064 -0.102
0.778 -0.748 -0.203 1.731 -0.064 0.066 -0.211 0.032
-0.190 0.140 0.289 -0.064 1.738 -0.102 0.030 -0.240
0.108 -0.069 -0.178 0.066 -0.102 0.025 -0.013 0.022
-0.196 0.133 0.064 -0.211 0.030 -0.013 0.031 -0.007
0.054 -0.032 -0.102 0.032 -0.240 0.022 -0.007 0.038
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -189.41800 131.37937 -323.29635 25.32886 -79.96685 21.33044
Hartree 389.29604 697.65700 289.26522 7.54144 -61.44921 2.86633
E(xc) -198.15127 -198.10563 -198.09934 0.08306 -0.14163 0.21347
Local -831.30999 -1455.68082 -605.94567 -34.60369 137.23680 -33.79681
n-local 160.55161 163.00022 158.31043 -1.01103 2.79415 -0.20529
augment -32.52608 -33.00677 -32.44311 -0.03435 -0.35666 -0.07656
Kinetic 669.41113 659.51090 678.98375 2.60936 1.37264 3.07872
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6772828 -29.7764309 -27.7557940 -0.0863579 -0.5107640 -6.5897004
in kB -19.7878415 -22.0866308 -20.5878259 -0.0640559 -0.3788586 -4.8879021
external PRESSURE = -20.8207661 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.134E+02 -.844E+01 0.394E+02 -.951E+01 0.168E+02 -.579E+02 -.161E+01 -.860E+01 0.230E+02 0.122E-01 0.189E-01 -.112E-01
0.160E+02 0.302E+02 -.258E+02 -.106E+02 -.376E+02 0.313E+02 -.761E+01 0.106E+02 -.733E+01 0.955E-02 -.717E-02 -.396E-02
-.119E+02 -.147E+02 0.870E+01 0.110E+02 0.162E+02 -.812E+01 0.165E+01 -.250E+01 -.104E+01 -.992E-02 0.771E-03 -.797E-03
0.656E+00 -.155E+02 -.243E+02 0.327E+00 0.156E+02 0.265E+02 -.191E+01 -.156E+00 -.379E+01 0.104E-01 -.924E-02 -.811E-02
-.155E+02 0.724E+01 0.182E+02 0.124E+02 -.897E+01 -.164E+02 0.365E+01 0.195E+01 -.201E+01 0.109E-02 0.531E-02 -.218E-02
-.248E+02 -.528E+01 -.179E+02 0.257E+02 0.550E+01 0.186E+02 -.150E+01 -.367E+00 -.107E+01 -.237E-02 0.557E-03 -.850E-03
-.584E+02 -.779E+01 -.640E+02 0.579E+02 0.709E+01 0.652E+02 -.275E+01 -.144E-01 -.452E+01 0.112E-01 0.786E-02 -.618E-03
0.250E+02 0.920E+01 0.526E+01 -.286E+02 -.145E+02 -.239E+01 0.409E+01 0.716E+01 -.375E+01 -.161E-02 0.458E-02 -.435E-02
0.234E+02 -.264E+02 0.192E+02 -.257E+02 0.279E+02 -.179E+02 0.321E+01 -.154E+01 -.174E+01 0.125E-01 -.106E-01 -.651E-03
-.109E+02 0.190E+02 0.216E+02 0.114E+02 -.196E+02 -.216E+02 -.721E+00 0.789E+00 0.526E-01 0.103E-01 -.448E-02 -.358E-02
-.279E+01 0.741E+01 0.112E+02 0.401E+01 -.102E+02 -.115E+02 -.129E+01 0.266E+01 0.251E+00 0.472E-02 -.836E-02 0.383E-02
-.293E+01 -.140E+01 0.243E+01 0.289E+01 0.135E+01 -.236E+01 0.327E-02 0.167E-01 -.979E-02 -.163E-02 -.261E-03 0.740E-03
-.166E+02 -.614E+01 0.158E+02 0.179E+02 0.699E+01 -.168E+02 -.179E+01 -.120E+01 0.150E+01 -.690E-03 0.133E-02 0.512E-04
0.106E+02 -.466E+01 -.839E+01 -.109E+02 0.397E+01 0.829E+01 0.535E-02 -.752E-01 -.105E+00 -.485E-02 0.809E-02 0.796E-03
-.200E+01 -.146E-01 -.901E-01 0.189E+01 -.477E-01 0.515E+00 -.362E-01 0.196E-01 0.104E+00 0.310E-02 0.855E-03 0.403E-02
-.987E+01 -.112E+01 0.400E+01 0.947E+01 0.124E+01 -.401E+01 -.121E+00 0.105E+00 0.212E-01 -.715E-03 -.235E-02 0.421E-03
-.484E+01 -.190E+00 -.416E+01 0.481E+01 0.129E+00 0.415E+01 -.451E-02 -.343E-01 0.267E-01 0.168E-02 -.896E-03 -.186E-02
0.429E+01 0.182E+01 -.410E+01 -.382E+01 -.150E+01 0.402E+01 0.314E-01 0.705E-01 -.142E-01 -.507E-02 0.121E-02 0.342E-03
0.693E+01 -.654E+00 0.544E+01 -.628E+01 0.696E+00 -.437E+01 0.139E+00 -.552E-01 0.321E+00 0.432E-02 0.398E-03 -.447E-02
0.142E+01 -.994E+01 -.854E+01 -.158E+01 0.990E+01 0.829E+01 -.540E+00 -.989E+00 -.699E+00 0.771E-04 -.332E-03 -.142E-02
-.808E+00 -.477E+01 0.147E+01 0.882E+00 0.414E+01 -.173E+01 0.739E-01 -.179E+00 0.136E-01 -.123E-02 -.315E-03 -.530E-03
0.284E+01 -.427E+01 0.144E+02 -.285E+01 0.385E+01 -.135E+02 0.199E-01 -.230E+00 0.542E+00 0.193E-03 0.218E-03 0.444E-04
0.360E+02 0.308E+02 -.298E+02 -.378E+02 -.324E+02 0.312E+02 0.309E+01 0.297E+01 -.264E+01 0.417E-02 0.803E-02 -.193E-02
0.802E+01 -.330E+01 -.760E+01 -.761E+01 0.302E+01 0.731E+01 0.881E-01 -.982E-01 -.375E-01 -.152E-02 -.387E-02 -.855E-03
0.223E+02 -.142E+02 0.135E+02 -.211E+02 0.123E+02 -.121E+02 0.739E+00 -.918E+00 0.670E+00 -.145E-01 0.208E-01 -.145E-01
-.592E+01 -.741E+01 -.140E+01 0.503E+01 0.452E+01 0.135E+01 -.426E+00 -.115E+01 -.204E-01 -.176E-02 0.181E-03 -.333E-03
-.532E+00 0.101E+02 -.199E+01 0.141E+01 -.735E+01 0.205E+01 0.397E+00 0.121E+01 0.355E-01 -.147E-02 -.184E-03 -.607E-03
0.234E+01 0.444E+01 0.106E+02 -.272E+01 -.366E+01 -.100E+02 -.833E-01 0.151E+00 0.211E+00 0.369E-03 0.127E-02 -.628E-04
-.236E+01 0.630E+01 0.877E+01 0.213E+01 -.542E+01 -.818E+01 -.437E-01 0.766E-01 0.688E-01 -.132E-02 0.530E-03 0.357E-03
-----------------------------------------------------------------------------------------------
0.321E+01 -.966E+01 0.200E+01 0.977E-14 -.711E-14 -.160E-13 -.324E+01 0.963E+01 -.195E+01 0.371E-01 0.328E-01 -.523E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27427 11.69420 8.17510 2.330681 -0.217178 4.507245
14.28766 8.06635 9.21710 -2.215841 3.153495 -1.883088
7.32093 4.77262 5.18089 0.752482 -0.980979 -0.457405
1.11684 3.79518 9.17772 -0.914137 -0.124068 -1.591679
3.88413 0.81792 5.81911 0.469846 0.226547 -0.153572
6.40982 1.42539 10.00448 -0.590510 -0.148454 -0.363953
2.74739 0.07547 9.53959 -3.272736 -0.711513 -3.231671
11.82299 1.20249 6.73275 0.508616 1.880696 -0.875055
0.59174 8.99593 3.89867 0.917390 -0.094030 -0.475836
1.92743 5.58306 4.65856 -0.172599 0.215152 0.040449
1.23761 7.60282 3.74129 -0.065311 -0.125271 -0.002593
7.56500 7.88584 2.09342 -0.039374 -0.029399 0.061701
4.98081 1.53478 4.90434 -0.462250 -0.349568 0.455655
12.59222 10.67467 9.70047 -0.270370 -0.757960 -0.209370
1.67079 9.67406 0.74642 -0.149875 -0.041992 0.532563
4.04224 8.96151 4.06394 -0.528087 0.221685 0.004546
4.47761 6.62338 8.85357 -0.036340 -0.096369 0.016459
10.11035 9.14548 9.99053 0.489941 0.384565 -0.087785
14.92144 3.85793 6.53135 0.793171 -0.012763 1.393032
12.60329 2.61463 7.75756 -0.692833 -1.022190 -0.950271
10.12406 3.68447 5.53270 0.146563 -0.811572 -0.244328
11.76849 2.12512 4.56688 0.014589 -0.652803 1.431248
0.59736 11.03867 8.79483 1.296724 1.345858 -1.207521
12.35758 4.18641 9.32413 0.494546 -0.384030 -0.327756
13.45473 9.19434 8.46396 1.988023 -2.738397 2.103320
7.38419 9.46879 8.87898 -1.317876 -4.034658 -0.069391
6.93890 8.18046 8.84628 1.269070 4.002851 0.095684
12.81499 0.15232 4.25010 -0.463153 0.939496 0.830467
8.45454 2.45460 3.83223 -0.280348 0.962848 0.658903
-----------------------------------------------------------------------------------
total drift: -0.000492 0.002680 -0.005088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -51.4070626125 eV
energy without entropy= -51.0035103985 energy(sigma->0) = -51.27254521
d Force = 0.2729263E+01[ 0.279E+01, 0.267E+01] d Energy = 0.2738155E+01-0.889E-02
d Force =-0.1882048E+02[-0.209E+02,-0.168E+02] d Ewald =-0.1872240E+02-0.981E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.715E+01 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 1.3237
eigenvalue spectrum of G is 2.6169 0.8668 0.4874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1595206E+02 (-0.1174334E+03)
number of electron 63.9999949 magnetization
augmentation part -0.6665093 magnetization
free energy = -0.354550019736E+02 energy without entropy= -0.353228503447E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.7795351E+02 (-0.6926464E+02)
number of electron 64.0000007 magnetization
augmentation part -1.0149683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4447
0.4447
free energy = -0.113408508466E+03 energy without entropy= -0.113384644617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.4864386E+02 (-0.1778742E+02)
number of electron 63.9999954 magnetization
augmentation part 0.6766654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3668
0.3668 0.3668
free energy = -0.647646503031E+02 energy without entropy= -0.646754989194E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 507
total energy-change (2. order) : 0.1420815E+02 (-0.6033136E+01)
number of electron 63.9999959 magnetization
augmentation part 0.0432416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2970
0.3549 0.3549 0.1814
free energy = -0.505564983363E+02 energy without entropy= -0.505377008779E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3051758E+01 (-0.1169992E+01)
number of electron 64.0000002 magnetization
augmentation part -0.5619908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3734
0.5882 0.5882 0.2484 0.0691
free energy = -0.475047406898E+02 energy without entropy= -0.475606808271E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1639345E+01 (-0.2182301E+01)
number of electron 63.9999940 magnetization
augmentation part -0.7154223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3149
0.5388 0.5388 0.2183 0.2183 0.0605
free energy = -0.458653952776E+02 energy without entropy= -0.458564917793E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) : 0.3634904E+01 (-0.7212420E+00)
number of electron 63.9999948 magnetization
augmentation part -0.2490793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3057
0.5058 0.5058 0.4259 0.2043 0.1307 0.0615
free energy = -0.422304913199E+02 energy without entropy= -0.421724886854E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1474924E+00 (-0.6028349E+00)
number of electron 63.9999960 magnetization
augmentation part -0.2691028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2797
0.5376 0.5376 0.3727 0.2382 0.1059 0.1059 0.0598
free energy = -0.420829988855E+02 energy without entropy= -0.420083787510E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) : 0.6296655E+00 (-0.1885418E+00)
number of electron 63.9999958 magnetization
augmentation part -0.3571244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2724
0.5724 0.5724 0.3299 0.2707 0.1892 0.1036 0.0601 0.0805
free energy = -0.414533334128E+02 energy without entropy= -0.412486058109E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4104015E+00 (-0.3924721E+00)
number of electron 63.9999968 magnetization
augmentation part -0.3989700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3060
0.6884 0.6884 0.3521 0.3521 0.2490 0.1641 0.1459 0.0614 0.0528
free energy = -0.418637349547E+02 energy without entropy= -0.416894313650E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) : 0.4069770E+00 (-0.5444691E-01)
number of electron 63.9999983 magnetization
augmentation part -0.6476240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3297
0.8271 0.8271 0.4200 0.4200 0.2321 0.2321 0.1113 0.1113 0.0617 0.0540
free energy = -0.414567579567E+02 energy without entropy= -0.412447878496E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2854045E-01 (-0.1803345E+00)
number of electron 63.9999945 magnetization
augmentation part -0.1585728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3472
0.9826 0.9826 0.4394 0.4394 0.2681 0.1955 0.1955 0.1317 0.0693 0.0619
0.0536
free energy = -0.414282175096E+02 energy without entropy= -0.413188902138E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.8230319E-02 (-0.8169242E-01)
number of electron 63.9999951 magnetization
augmentation part -0.2494057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3986
1.2638 1.2638 0.5059 0.5059 0.2826 0.2826 0.1837 0.1837 0.1250 0.0540
0.0620 0.0700
free energy = -0.414364478287E+02 energy without entropy= -0.413224105216E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1635532E+00 (-0.2253697E+00)
number of electron 63.9999955 magnetization
augmentation part -0.6584491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3798
1.2716 1.2716 0.5106 0.5106 0.2917 0.2917 0.1874 0.1874 0.1211 0.1080
0.0541 0.0688 0.0621
free energy = -0.412728946595E+02 energy without entropy= -0.410408889733E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) : 0.1120021E+00 (-0.2724690E-01)
number of electron 63.9999955 magnetization
augmentation part -0.5303905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4209
1.4241 1.4241 0.5712 0.5712 0.3865 0.3865 0.2383 0.2383 0.1713 0.1713
0.1235 0.0620 0.0541 0.0697
free energy = -0.411608925719E+02 energy without entropy= -0.409091697439E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1655205E+00 (-0.5818743E-01)
number of electron 63.9999965 magnetization
augmentation part -0.7927605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4259
1.4947 1.4947 0.6416 0.6416 0.4081 0.4081 0.2520 0.2520 0.2109 0.1588
0.1306 0.1089 0.0620 0.0541 0.0698
free energy = -0.413264130774E+02 energy without entropy= -0.410187172621E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3256177E-01 (-0.1207911E-01)
number of electron 63.9999965 magnetization
augmentation part -0.8044457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4447
1.6135 1.6135 0.7354 0.7354 0.4363 0.4363 0.2949 0.2949 0.1928 0.1768
0.1387 0.1387 0.1214 0.0541 0.0620 0.0698
free energy = -0.412938513106E+02 energy without entropy= -0.410171194980E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1196370E+00 (-0.1803322E-01)
number of electron 63.9999969 magnetization
augmentation part -0.7700933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4554
1.6913 1.6913 0.7989 0.7989 0.4535 0.4535 0.3389 0.3389 0.2136 0.2136
0.1607 0.1607 0.1294 0.1125 0.0541 0.0620 0.0698
free energy = -0.411742142630E+02 energy without entropy= -0.408322008799E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1483892E-02 (-0.5590451E-02)
number of electron 63.9999967 magnetization
augmentation part -0.7251149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4670
1.7653 1.7653 0.8514 0.8514 0.4865 0.4865 0.3981 0.3981 0.2303 0.2303
0.1997 0.1552 0.1431 0.1431 0.1165 0.0541 0.0620 0.0698
free energy = -0.411756981548E+02 energy without entropy= -0.408336184365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.1551556E-01 (-0.4585414E-02)
number of electron 63.9999967 magnetization
augmentation part -0.6660869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4793
1.6648 1.6648 1.0509 1.0509 0.5745 0.5745 0.4112 0.4112 0.2869 0.2869
0.1946 0.1946 0.1535 0.1535 0.0541 0.0620 0.0698 0.1329 0.1152
free energy = -0.411601825940E+02 energy without entropy= -0.408140225400E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 21) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1106148E+00 (-0.2841549E-01)
number of electron 63.9999960 magnetization
augmentation part -0.6974630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4667
1.7024 1.7024 1.0553 1.0553 0.5802 0.5802 0.4163 0.4163 0.2929 0.2929
0.1983 0.1983 0.1555 0.1555 0.1310 0.0541 0.0620 0.0698 0.1138 0.1012
free energy = -0.412707974166E+02 energy without entropy= -0.409853172399E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 22) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) : 0.9888257E-01 (-0.7510566E-02)
number of electron 63.9999962 magnetization
augmentation part -0.6627273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4821
1.7128 1.7128 1.1456 1.1456 0.6450 0.6450 0.4378 0.4378 0.3344 0.3344
0.2313 0.2313 0.1853 0.1853 0.0541 0.0620 0.0698 0.1519 0.1519 0.1350
0.1156
free energy = -0.411719148437E+02 energy without entropy= -0.408526764029E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 23) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2469037E-02 (-0.1556278E-02)
number of electron 63.9999963 magnetization
augmentation part -0.6436778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5008
1.7129 1.7129 1.3130 1.3130 0.7275 0.7275 0.4597 0.4597 0.3991 0.3991
0.2642 0.2642 0.1921 0.1921 0.0541 0.0620 0.0698 0.1545 0.1545 0.1157
0.1350 0.1350
free energy = -0.411694458067E+02 energy without entropy= -0.408467593143E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 24) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) : 0.6883160E-03 (-0.1219230E-02)
number of electron 63.9999960 magnetization
augmentation part -0.5955988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5437
2.2525 1.7746 1.7746 0.9767 0.8214 0.8214 0.5156 0.5156 0.4477 0.4477
0.3774 0.2681 0.2385 0.1919 0.1919 0.0541 0.0620 0.0698 0.1553 0.1553
0.1157 0.1385 0.1385
free energy = -0.411687574908E+02 energy without entropy= -0.408590886022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 25) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1334630E-01 (-0.3830754E-02)
number of electron 63.9999963 magnetization
augmentation part -0.5823766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5343
2.2710 1.8193 1.8193 0.8424 0.8424 0.8573 0.5448 0.5448 0.4501 0.4501
0.3774 0.2853 0.2380 0.0541 0.0620 0.0698 0.2113 0.1973 0.1857 0.1548
0.1548 0.1157 0.1378 0.1378
free energy = -0.411554111928E+02 energy without entropy= -0.408312978631E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 26) ---------------------------------------
eigenvalue-minimisations : 383
total energy-change (2. order) :-0.5986325E-02 (-0.7530669E-03)
number of electron 63.9999962 magnetization
augmentation part -0.5657322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5543
2.5026 1.8848 1.8848 0.8587 0.8587 0.8084 0.5976 0.5976 0.4549 0.4549
0.4166 0.4166 0.3425 0.2676 0.2405 0.1915 0.1915 0.0541 0.0620 0.0698
0.1551 0.1551 0.1157 0.1381 0.1381
free energy = -0.411613975180E+02 energy without entropy= -0.408406262367E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 27) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.4049987E-02 (-0.6916975E-03)
number of electron 63.9999960 magnetization
augmentation part -0.5498064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5830
2.6738 2.0549 2.0549 0.9878 0.9878 0.8195 0.6552 0.6552 0.4767 0.4767
0.4350 0.4350 0.3632 0.2973 0.2752 0.2395 0.1916 0.1916 0.0541 0.0620
0.0698 0.1551 0.1551 0.1157 0.1381 0.1381
free energy = -0.411654475047E+02 energy without entropy= -0.408531977985E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 28) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) : 0.1159606E-02 (-0.2815195E-03)
number of electron 63.9999962 magnetization
augmentation part -0.5620162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6023
2.5996 2.2808 2.2808 1.0871 1.0871 0.8615 0.6854 0.6854 0.4870 0.4870
0.4310 0.4310 0.4053 0.3526 0.3218 0.2695 0.2386 0.0541 0.0620 0.0698
0.1916 0.1916 0.1551 0.1551 0.1157 0.1381 0.1381
free energy = -0.411642878990E+02 energy without entropy= -0.408468827706E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 29) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.9322989E-04 (-0.1022468E-03)
number of electron 63.9999961 magnetization
augmentation part -0.5496503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6181
2.5635 2.3117 2.3117 1.1855 1.1855 0.8447 0.8447 0.6775 0.6775 0.4745
0.4745 0.4558 0.4558 0.4074 0.3251 0.3251 0.2758 0.2385 0.0541 0.0620
0.0698 0.1916 0.1916 0.1551 0.1551 0.1157 0.1381 0.1381
free energy = -0.411643811289E+02 energy without entropy= -0.408513447606E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 30) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.8200552E-04 (-0.6414345E-04)
number of electron 63.9999961 magnetization
augmentation part -0.5415866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6361
2.5940 2.5095 2.5095 1.2117 1.2117 0.7930 0.7777 0.7777 0.6959 0.6959
0.4561 0.4561 0.4696 0.4696 0.3873 0.3242 0.3242 0.2738 0.2386 0.0541
0.0620 0.0698 0.1916 0.1916 0.1157 0.1551 0.1551 0.1381 0.1381
free energy = -0.411642991234E+02 energy without entropy= -0.408527527199E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 31) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2772274E-03 (-0.1187864E-04)
number of electron 63.9999961 magnetization
augmentation part -0.5433526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6606
2.7946 2.6191 2.6191 1.3000 1.3000 0.8960 0.8960 0.8479 0.6688 0.6688
0.4889 0.4889 0.4524 0.4524 0.4826 0.4084 0.3245 0.3245 0.2740 0.2386
0.0541 0.0620 0.0698 0.1916 0.1916 0.1157 0.1551 0.1551 0.1381 0.1381
free energy = -0.411645763508E+02 energy without entropy= -0.408527764251E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 32) ---------------------------------------
eigenvalue-minimisations : 258
total energy-change (2. order) : 0.5286370E-04 (-0.5529332E-05)
number of electron 63.9999961 magnetization
augmentation part -0.5432339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6786
3.1937 2.1995 2.1995 2.0966 1.1469 1.0922 1.0922 0.7495 0.7495 0.6797
0.6797 0.4776 0.4776 0.4547 0.4547 0.4570 0.4027 0.3249 0.3249 0.2742
0.2386 0.0541 0.0620 0.0698 0.1916 0.1916 0.1551 0.1551 0.1157 0.1381
0.1381
free energy = -0.411645234871E+02 energy without entropy= -0.408525465608E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 33) ---------------------------------------
eigenvalue-minimisations : 275
total energy-change (2. order) :-0.3009198E-04 (-0.5990689E-05)
number of electron 63.9999961 magnetization
augmentation part -0.5411504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
3.7152 2.6282 2.2135 2.2135 1.2062 1.2062 0.9566 0.8305 0.8305 0.6554
0.6554 0.4921 0.4921 0.4513 0.4513 0.4427 0.4427 0.3893 0.3250 0.3250
0.2741 0.2386 0.0541 0.0620 0.0698 0.1916 0.1916 0.1551 0.1551 0.1157
0.1381 0.1381
free energy = -0.411645535790E+02 energy without entropy= -0.408530440398E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 34) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2951092E-04 (-0.3756196E-05)
number of electron 63.9999961 magnetization
augmentation part -0.5409322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7220
3.9585 2.6725 2.2073 2.2073 1.2783 1.2783 0.9024 0.9024 0.8657 0.6757
0.6757 0.5593 0.5593 0.4532 0.4532 0.4799 0.4799 0.3925 0.3925 0.3248
0.3248 0.2742 0.2386 0.0541 0.0620 0.0698 0.1916 0.1916 0.1551 0.1551
0.1157 0.1381 0.1381
free energy = -0.411645830900E+02 energy without entropy= -0.408529424392E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 35) ---------------------------------------
eigenvalue-minimisations : 202
total energy-change (2. order) : 0.2300475E-04 (-0.3363543E-05)
number of electron 63.9999961 magnetization
augmentation part -0.5423401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
3.7967 2.5901 2.2617 2.2617 1.2727 1.2727 0.9031 0.9031 0.9082 0.6786
0.6786 0.6134 0.6134 0.4772 0.4772 0.4543 0.4543 0.4371 0.4371 0.3807
0.3250 0.3250 0.2741 0.2386 0.0541 0.0620 0.0698 0.1916 0.1916 0.1157
0.1551 0.1551 0.1381 0.1381
free energy = -0.411645600852E+02 energy without entropy= -0.408526952479E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 36) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.8765216E-05 (-0.5680197E-06)
number of electron 63.9999961 magnetization
augmentation part -0.5423401 magnetization
free energy = -0.411645688504E+02 energy without entropy= -0.408528181761E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.5608 2 -73.9505 3 -74.0848 4 -96.2528 5 -95.6311
6 -96.0038 7 -95.5504 8 -95.6756 9 -95.2830 10 -78.9534
11 -40.5015 12 -40.6365 13 -40.5418 14 -40.7430 15 -39.9961
16 -40.2132 17 -40.3816 18 -40.8282 19 -40.4597 20 -40.1851
21 -40.9995 22 -40.8605 23 -40.7412 24 -40.6962 25 -41.0257
26 -40.6579 27 -40.9732 28 -40.5581 29 -40.9293
E-fermi : -4.8353 XC(G=0): -3.1474 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7238 2.00000
2 -16.8610 2.00000
3 -16.3286 2.00000
4 -16.2885 2.00000
5 -12.1847 2.00000
6 -12.0303 2.00000
7 -11.7105 2.00000
8 -11.5767 2.00000
9 -11.3087 2.00000
10 -10.9569 2.00000
11 -7.5493 2.00000
12 -6.9166 2.00000
13 -6.8529 2.00000
14 -6.7804 2.00000
15 -6.4874 2.00000
16 -6.2719 2.00000
17 -6.0920 2.00000
18 -5.6792 2.00000
19 -5.6328 2.00000
20 -5.3134 2.00372
21 -5.2401 2.01478
22 -5.1656 2.04138
23 -5.1585 2.04464
24 -5.0899 2.07024
25 -5.0023 1.99694
26 -4.9808 1.93832
27 -4.9658 1.88433
28 -4.9225 1.66628
29 -4.9072 1.56735
30 -4.8908 1.45013
31 -4.8712 1.29841
32 -4.8507 1.13050
33 -4.8264 0.92504
34 -4.8165 0.84157
35 -4.7842 0.58280
36 -4.7715 0.48944
37 -4.7356 0.26136
38 -4.7239 0.20078
39 -4.6197 -0.06287
40 -4.5725 -0.06876
41 -4.4956 -0.03722
42 -4.4175 -0.01188
43 -4.3204 -0.00165
44 -4.2620 -0.00039
45 -4.2041 -0.00008
46 -3.9681 -0.00000
47 -3.8925 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7236 2.00000
2 -16.8609 2.00000
3 -16.3286 2.00000
4 -16.2885 2.00000
5 -12.1847 2.00000
6 -12.0303 2.00000
7 -11.7104 2.00000
8 -11.5767 2.00000
9 -11.3087 2.00000
10 -10.9569 2.00000
11 -7.5497 2.00000
12 -6.9165 2.00000
13 -6.8559 2.00000
14 -6.7766 2.00000
15 -6.4844 2.00000
16 -6.2767 2.00000
17 -6.0945 2.00000
18 -5.6805 2.00000
19 -5.6309 2.00000
20 -5.3068 2.00427
21 -5.2538 2.01172
22 -5.1784 2.03576
23 -5.1381 2.05405
24 -5.0949 2.06941
25 -4.9999 1.99150
26 -4.9695 1.89872
27 -4.9383 1.75652
28 -4.9109 1.59217
29 -4.8903 1.44708
30 -4.8847 1.40418
31 -4.8698 1.28781
32 -4.8495 1.12014
33 -4.8346 0.99404
34 -4.8270 0.92975
35 -4.7884 0.61493
36 -4.7704 0.48191
37 -4.7353 0.26020
38 -4.7114 0.14305
39 -4.6423 -0.04219
40 -4.6029 -0.06958
41 -4.5164 -0.04664
42 -4.4231 -0.01306
43 -4.3215 -0.00169
44 -4.2589 -0.00036
45 -4.2017 -0.00007
46 -3.9593 -0.00000
47 -3.8942 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7236 2.00000
2 -16.8610 2.00000
3 -16.3286 2.00000
4 -16.2885 2.00000
5 -12.1846 2.00000
6 -12.0303 2.00000
7 -11.7105 2.00000
8 -11.5767 2.00000
9 -11.3087 2.00000
10 -10.9569 2.00000
11 -7.5492 2.00000
12 -6.9162 2.00000
13 -6.8530 2.00000
14 -6.7803 2.00000
15 -6.4876 2.00000
16 -6.2712 2.00000
17 -6.0919 2.00000
18 -5.6787 2.00000
19 -5.6336 2.00000
20 -5.3127 2.00377
21 -5.2347 2.01614
22 -5.1652 2.04156
23 -5.1244 2.05997
24 -5.0899 2.07024
25 -5.0720 2.07037
26 -4.9831 1.94568
27 -4.9508 1.81959
28 -4.9189 1.64384
29 -4.9050 1.55214
30 -4.8890 1.43732
31 -4.8785 1.35653
32 -4.8486 1.11272
33 -4.8363 1.00897
34 -4.8145 0.82521
35 -4.7738 0.50604
36 -4.7523 0.36045
37 -4.7366 0.26712
38 -4.7175 0.16989
39 -4.6173 -0.06423
40 -4.5753 -0.06935
41 -4.4962 -0.03751
42 -4.4198 -0.01236
43 -4.3228 -0.00175
44 -4.2646 -0.00041
45 -4.2040 -0.00008
46 -3.9690 -0.00000
47 -3.9012 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7235 2.00000
2 -16.8609 2.00000
3 -16.3285 2.00000
4 -16.2885 2.00000
5 -12.1846 2.00000
6 -12.0303 2.00000
7 -11.7105 2.00000
8 -11.5767 2.00000
9 -11.3087 2.00000
10 -10.9569 2.00000
11 -7.5496 2.00000
12 -6.9161 2.00000
13 -6.8559 2.00000
14 -6.7765 2.00000
15 -6.4847 2.00000
16 -6.2760 2.00000
17 -6.0944 2.00000
18 -5.6802 2.00000
19 -5.6315 2.00000
20 -5.3045 2.00448
21 -5.2513 2.01224
22 -5.1524 2.04748
23 -5.1251 2.05970
24 -5.0999 2.06831
25 -5.0780 2.07088
26 -4.9418 1.77523
27 -4.9331 1.72808
28 -4.9146 1.61626
29 -4.8960 1.48881
30 -4.8834 1.39468
31 -4.8757 1.33461
32 -4.8457 1.08839
33 -4.8415 1.05264
34 -4.8133 0.81569
35 -4.7819 0.56542
36 -4.7708 0.48426
37 -4.7235 0.19847
38 -4.7115 0.14354
39 -4.6381 -0.04721
40 -4.6045 -0.06922
41 -4.5193 -0.04799
42 -4.4236 -0.01318
43 -4.3234 -0.00177
44 -4.2613 -0.00038
45 -4.2016 -0.00007
46 -3.9562 -0.00000
47 -3.9026 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.889 16.678 0.000 0.000 0.000 0.003 -0.004 0.002
16.678 20.029 0.000 0.000 0.001 0.003 -0.006 0.003
0.000 0.000 -7.318 -0.006 0.001 -10.142 -0.009 0.002
0.000 0.000 -0.006 -7.314 -0.004 -0.009 -10.136 -0.005
0.000 0.001 0.001 -0.004 -7.309 0.002 -0.005 -10.128
0.003 0.003 -10.142 -0.009 0.002 -13.409 -0.014 0.003
-0.004 -0.006 -0.009 -10.136 -0.005 -0.014 -13.400 -0.008
0.002 0.003 0.002 -0.005 -10.128 0.003 -0.008 -13.388
total augmentation occupancy for first ion, spin component: 1
3.164 -0.692 -0.227 0.425 -0.126 0.047 -0.076 0.029
-0.692 0.304 0.238 -0.481 0.121 -0.035 0.059 -0.020
-0.227 0.238 1.187 -0.212 0.105 -0.071 0.060 -0.038
0.425 -0.481 -0.212 1.362 -0.130 0.061 -0.129 0.035
-0.126 0.121 0.105 -0.130 1.256 -0.037 0.034 -0.068
0.047 -0.035 -0.071 0.061 -0.037 0.007 -0.009 0.005
-0.076 0.059 0.060 -0.129 0.034 -0.009 0.015 -0.005
0.029 -0.020 -0.038 0.035 -0.068 0.005 -0.005 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.62429 96.05672 -326.84151 -4.56531 -72.68663 -2.08322
Hartree 348.65743 659.14867 276.22644 -6.77631 -56.06000 -0.19766
E(xc) -195.06589 -195.04961 -194.95275 0.13647 -0.10159 0.03754
Local -741.14035 -1384.57271 -578.77863 8.06311 127.56086 -0.91100
n-local 165.60779 168.19966 162.20257 -0.91806 1.64895 -1.01536
augment -33.42615 -33.83192 -32.78002 -0.11756 -0.15400 0.20569
Kinetic 663.48077 654.99399 660.09103 2.87851 -0.19383 2.49314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.0413925 -29.5859149 -29.3635740 -1.2991390 0.0137578 -1.4708663
in kB -20.0579195 -21.9453158 -21.7803947 -0.9636348 0.0102048 -1.0910132
external PRESSURE = -21.2612100 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.820E+01 -.483E+01 0.212E+02 -.490E+01 0.108E+02 -.341E+02 -.338E+01 -.784E+01 0.177E+02 -.174E-02 -.472E-02 0.348E-02
0.172E+02 0.177E+02 -.235E+02 -.162E+02 -.189E+02 0.250E+02 -.159E+01 0.196E+01 -.205E+01 -.227E-02 0.172E-02 0.348E-03
-.138E+02 -.135E+02 0.860E+01 0.131E+02 0.146E+02 -.824E+01 0.137E+01 -.185E+01 -.701E+00 -.819E-03 0.303E-03 0.357E-03
-.317E+00 -.104E+02 -.233E+02 0.778E+00 0.109E+02 0.248E+02 -.102E+01 -.736E+00 -.262E+01 -.125E-02 0.373E-02 0.769E-03
-.170E+02 0.687E+01 0.159E+02 0.131E+02 -.886E+01 -.144E+02 0.446E+01 0.236E+01 -.185E+01 0.178E-03 0.108E-02 0.550E-03
-.251E+02 -.523E+01 -.165E+02 0.269E+02 0.622E+01 0.174E+02 -.282E+01 -.155E+01 -.122E+01 -.304E-03 -.110E-03 0.304E-03
-.267E+02 0.155E+01 -.367E+02 0.265E+02 -.257E+01 0.398E+02 -.422E+00 0.129E+01 -.453E+01 0.125E-03 -.907E-03 0.963E-03
0.257E+02 0.640E+01 0.443E+01 -.289E+02 -.106E+02 -.238E+01 0.404E+01 0.614E+01 -.288E+01 0.439E-03 -.168E-02 0.409E-03
0.249E+02 -.247E+02 0.186E+02 -.271E+02 0.262E+02 -.177E+02 0.294E+01 -.154E+01 -.134E+01 -.306E-02 -.179E-02 0.927E-03
-.102E+02 0.182E+02 0.211E+02 0.109E+02 -.186E+02 -.212E+02 -.916E+00 0.550E+00 0.220E+00 -.233E-02 -.435E-03 0.558E-03
-.388E+01 0.745E+01 0.112E+02 0.528E+01 -.102E+02 -.115E+02 -.144E+01 0.263E+01 0.325E+00 -.633E-03 -.877E-03 0.143E-03
-.303E+01 -.139E+01 0.247E+01 0.298E+01 0.134E+01 -.239E+01 0.336E-02 0.156E-01 -.545E-02 0.475E-03 -.272E-03 -.153E-03
-.162E+02 -.573E+01 0.151E+02 0.172E+02 0.630E+01 -.157E+02 -.164E+01 -.110E+01 0.137E+01 0.215E-04 0.433E-03 -.491E-04
0.989E+01 -.356E+01 -.997E+01 -.977E+01 0.257E+01 0.902E+01 0.413E-01 -.125E+00 -.243E+00 0.761E-03 -.183E-02 0.737E-04
-.176E+01 -.111E+00 -.424E+00 0.167E+01 0.912E-01 0.733E+00 -.300E-01 0.276E-01 0.879E-01 -.900E-03 -.479E-03 -.109E-02
-.946E+01 -.124E+01 0.388E+01 0.912E+01 0.133E+01 -.389E+01 -.107E+00 0.104E+00 0.173E-01 -.195E-03 -.347E-03 0.193E-03
-.388E+01 -.834E-01 -.404E+01 0.449E+01 0.358E+00 0.402E+01 0.687E-01 -.409E-02 0.271E-01 -.581E-03 0.132E-03 0.589E-04
0.310E+01 0.208E+01 -.407E+01 -.317E+01 -.179E+01 0.390E+01 -.148E-01 0.629E-01 -.146E-01 0.120E-02 -.214E-03 0.605E-04
0.683E+01 -.322E+00 0.427E+01 -.632E+01 0.389E+00 -.361E+01 0.873E-01 -.473E-01 0.204E+00 -.225E-04 0.831E-03 -.935E-04
0.245E+01 -.814E+01 -.618E+01 -.288E+01 0.783E+01 0.594E+01 -.371E+00 -.655E+00 -.351E+00 0.217E-03 0.187E-03 0.191E-04
-.117E+01 -.428E+01 0.125E+01 0.118E+01 0.371E+01 -.156E+01 0.512E-01 -.153E+00 0.155E-02 0.112E-03 0.433E-03 0.115E-04
0.261E+01 -.381E+01 0.123E+02 -.266E+01 0.334E+01 -.114E+02 -.540E-02 -.179E+00 0.369E+00 0.315E-03 0.536E-04 -.366E-03
0.165E+02 0.189E+02 -.303E+02 -.159E+02 -.178E+02 0.286E+02 0.940E+00 0.129E+01 -.176E+01 -.122E-02 -.268E-02 0.152E-02
0.805E+01 -.321E+01 -.737E+01 -.769E+01 0.280E+01 0.696E+01 0.820E-01 -.126E+00 -.617E-01 0.401E-03 0.123E-02 0.376E-03
0.133E+02 -.227E+00 0.624E+01 -.131E+02 0.211E+00 -.473E+01 0.299E-01 0.719E-01 0.256E+00 0.151E-02 -.271E-02 0.183E-02
-.342E+01 -.402E+00 -.726E+00 0.333E+01 -.657E+00 0.897E+00 -.524E-01 -.121E+00 0.294E-01 0.308E-03 0.551E-04 0.174E-03
-.398E+01 0.265E+01 -.257E+01 0.364E+01 -.187E+01 0.259E+01 -.375E-01 0.156E+00 0.109E-01 0.135E-03 -.141E-04 0.534E-04
0.304E+01 0.335E+01 0.102E+02 -.345E+01 -.264E+01 -.955E+01 -.831E-01 0.114E+00 0.197E+00 -.757E-05 -.312E-03 -.244E-03
-.201E+01 0.522E+01 0.784E+01 0.186E+01 -.452E+01 -.736E+01 -.324E-01 0.455E-01 0.511E-01 -.229E-04 0.213E-03 -.159E-03
-----------------------------------------------------------------------------------------------
-.134E+00 -.791E+00 -.118E+01 0.533E-14 0.151E-13 -.160E-13 0.147E+00 0.790E+00 0.119E+01 -.916E-02 -.898E-02 0.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.03018 11.68024 7.79926 -0.080531 -1.836605 4.817451
14.50379 7.75794 9.39604 -0.571413 0.765847 -0.627972
7.25359 4.86224 5.22282 0.653504 -0.760276 -0.340680
1.20368 3.80237 9.32420 -0.560578 -0.226278 -1.098011
3.86141 0.81190 5.81566 0.574546 0.366294 -0.370500
6.45515 1.43420 10.03599 -1.071013 -0.560471 -0.385972
3.07387 0.15457 9.84633 -0.652892 0.265824 -1.441415
11.78808 1.04449 6.80949 0.861567 1.976670 -0.836013
0.52051 8.98278 3.93827 0.803067 -0.054387 -0.376695
1.94094 5.56433 4.65509 -0.245132 0.141742 0.092872
1.23306 7.63391 3.74568 -0.041448 -0.159482 -0.007213
7.56827 7.88840 2.08821 -0.048286 -0.029493 0.071383
4.99922 1.55048 4.88460 -0.707838 -0.526940 0.748803
12.61829 10.73866 9.70918 0.161845 -1.113912 -1.186693
1.68420 9.67908 0.69729 -0.116520 0.007311 0.395202
4.08991 8.94178 4.06364 -0.449879 0.199069 0.002617
4.48648 6.63478 8.85219 0.676212 0.270583 0.010914
10.06272 9.11209 9.99758 -0.081709 0.352076 -0.181842
14.84887 3.85978 6.40097 0.597939 0.021185 0.860286
12.65970 2.70181 7.84728 -0.808643 -0.961369 -0.585647
10.10951 3.75682 5.55280 0.059027 -0.715692 -0.304412
11.76527 2.18135 4.43896 -0.056267 -0.641790 1.272226
0.49180 10.94369 8.85553 1.608427 2.377489 -3.430838
12.31323 4.21748 9.35014 0.440542 -0.527546 -0.472393
13.25887 9.46897 8.27440 0.237013 0.052897 1.775368
7.51516 9.85814 8.88796 -0.136302 -1.179489 0.199455
6.80853 7.79201 8.83669 -0.371214 0.930586 0.031010
12.85446 0.06792 4.17827 -0.489369 0.823816 0.841294
8.48064 2.36668 3.77241 -0.184654 0.742341 0.527417
-----------------------------------------------------------------------------------
total drift: 0.003035 -0.009416 0.016683
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -41.1645688504 eV
energy without entropy= -40.8528181761 energy(sigma->0) = -41.06065196
d Force =-0.1017248E+02[-0.659E+01,-0.138E+02] d Energy =-0.1024249E+02 0.700E-01
d Force = 0.9397507E+02[ 0.669E+02, 0.121E+03] d Ewald = 0.9007405E+02 0.390E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.392E+01 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.6920
eigenvalue spectrum of G is 34.8694 2.5886 0.7328 0.5772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1205864E+01 (-0.9793473E+01)
number of electron 63.9999993 magnetization
augmentation part -0.6109958 magnetization
free energy = -0.423704241295E+02 energy without entropy= -0.420147367318E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1265287E+02 (-0.5597834E+01)
number of electron 63.9999984 magnetization
augmentation part 0.1895452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1913
0.1913
free energy = -0.550232909040E+02 energy without entropy= -0.550324445272E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.5487045E+01 (-0.1857795E+01)
number of electron 64.0000021 magnetization
augmentation part -1.4409001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1271
0.1929 0.0614
free energy = -0.495362458119E+02 energy without entropy= -0.497227154481E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.5119862E+01 (-0.2654086E+00)
number of electron 63.9999978 magnetization
augmentation part -0.3257279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0926
0.1613 0.0689 0.0475
free energy = -0.444163839486E+02 energy without entropy= -0.444611793806E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) : 0.1424167E+01 (-0.9933956E-01)
number of electron 63.9999989 magnetization
augmentation part -0.3454862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1743
0.2935 0.2935 0.0551 0.0551
free energy = -0.429922170082E+02 energy without entropy= -0.427912603426E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3047461E+00 (-0.4822916E+00)
number of electron 63.9999998 magnetization
augmentation part -0.6228301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1521
0.2887 0.2887 0.0667 0.0667 0.0498
free energy = -0.432969631230E+02 energy without entropy= -0.432669592186E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.6704524E+00 (-0.1915077E+00)
number of electron 63.9999994 magnetization
augmentation part -0.5119820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1699
0.4028 0.2223 0.2223 0.0638 0.0638 0.0442
free energy = -0.426265107459E+02 energy without entropy= -0.423054436701E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.5451097E-01 (-0.6368776E-01)
number of electron 63.9999993 magnetization
augmentation part -0.5508698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1658
0.4334 0.2152 0.2152 0.1271 0.0632 0.0632 0.0434
free energy = -0.425719997743E+02 energy without entropy= -0.422470865804E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1268165E-01 (-0.3208498E-01)
number of electron 63.9999992 magnetization
augmentation part -0.5761550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1866
0.3938 0.3938 0.2312 0.2312 0.0644 0.0644 0.0703 0.0436
free energy = -0.425846814215E+02 energy without entropy= -0.422552318674E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2207900E-01 (-0.1655465E-01)
number of electron 63.9999993 magnetization
augmentation part -0.4902623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2618
0.7335 0.7335 0.2354 0.2354 0.1788 0.0642 0.0642 0.0676 0.0436
free energy = -0.425626024182E+02 energy without entropy= -0.422444690147E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1200224E-01 (-0.7876663E-02)
number of electron 63.9999994 magnetization
augmentation part -0.5442415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2870
0.8675 0.8675 0.2349 0.2349 0.2545 0.1714 0.0642 0.0642 0.0678 0.0436
free energy = -0.425746046535E+02 energy without entropy= -0.422279658310E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1271366E-01 (-0.7831271E-02)
number of electron 63.9999993 magnetization
augmentation part -0.5193454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3226
0.9729 0.9729 0.5285 0.2344 0.2344 0.2151 0.1509 0.0642 0.0642 0.0436
0.0678
free energy = -0.425618909915E+02 energy without entropy= -0.422174169233E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.7058426E-02 (-0.3795668E-02)
number of electron 63.9999993 magnetization
augmentation part -0.5400449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3435
1.0919 1.0919 0.6407 0.2343 0.2343 0.2721 0.1704 0.1467 0.0642 0.0642
0.0436 0.0678
free energy = -0.425689494172E+02 energy without entropy= -0.422300314515E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) : 0.3805070E-02 (-0.2175414E-02)
number of electron 63.9999992 magnetization
augmentation part -0.5133813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3899
1.7445 0.8812 0.6705 0.5513 0.2340 0.2340 0.2131 0.1650 0.0642 0.0642
0.0436 0.0678 0.1358
free energy = -0.425651443474E+02 energy without entropy= -0.422283812277E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3143925E-02 (-0.1553276E-02)
number of electron 63.9999993 magnetization
augmentation part -0.5190452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4138
2.0666 0.8801 0.6942 0.6942 0.2339 0.2339 0.2542 0.1949 0.0436 0.0642
0.0642 0.0678 0.1633 0.1384
free energy = -0.425682882723E+02 energy without entropy= -0.422288605327E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) : 0.3889812E-02 (-0.9915243E-03)
number of electron 63.9999993 magnetization
augmentation part -0.5233442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4600
2.3909 0.9559 0.9559 0.6863 0.4856 0.2339 0.2339 0.2292 0.0436 0.0642
0.0642 0.0678 0.1893 0.1610 0.1387
free energy = -0.425643984598E+02 energy without entropy= -0.422221792887E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1799820E-02 (-0.3272667E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5280730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4749
2.4994 1.0733 1.0733 0.6092 0.6092 0.2340 0.2340 0.2983 0.2377 0.0436
0.0642 0.0642 0.0678 0.1896 0.1616 0.1384
free energy = -0.425661982798E+02 energy without entropy= -0.422242732752E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) : 0.9491161E-03 (-0.2360402E-03)
number of electron 63.9999993 magnetization
augmentation part -0.5255228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4827
2.5353 1.1401 1.1401 0.6297 0.6297 0.3531 0.3531 0.2340 0.2340 0.2280
0.0436 0.0642 0.0642 0.0678 0.1897 0.1613 0.1384
free energy = -0.425652491637E+02 energy without entropy= -0.422232727739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2333790E-03 (-0.2864752E-04)
number of electron 63.9999993 magnetization
augmentation part -0.5228952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5031
2.5517 1.2267 1.2267 0.7051 0.7051 0.5196 0.3490 0.3490 0.2340 0.2340
0.2257 0.0436 0.0642 0.0642 0.0678 0.1897 0.1613 0.1385
free energy = -0.425654825427E+02 energy without entropy= -0.422247945714E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.9670528E-04 (-0.1145155E-04)
number of electron 63.9999993 magnetization
augmentation part -0.5228829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5313
2.6599 1.7242 1.0894 0.8203 0.8203 0.4575 0.4575 0.2340 0.2340 0.3215
0.3215 0.0436 0.0642 0.0642 0.0678 0.2253 0.1897 0.1613 0.1385
free energy = -0.425655792480E+02 energy without entropy= -0.422245930158E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 21) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1769222E-04 (-0.1194916E-04)
number of electron 63.9999993 magnetization
augmentation part -0.5221482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5551
2.7511 1.9827 1.0015 1.0015 0.8300 0.5756 0.5756 0.2340 0.2340 0.3529
0.3041 0.3041 0.0436 0.0642 0.0642 0.0678 0.2250 0.1898 0.1613 0.1385
free energy = -0.425655969402E+02 energy without entropy= -0.422250828110E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4961227E-04 (-0.2285746E-05)
number of electron 63.9999993 magnetization
augmentation part -0.5223451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5618
2.8077 2.1100 1.0871 1.0871 0.7845 0.6214 0.6214 0.2340 0.2340 0.3659
0.3159 0.3159 0.0436 0.0642 0.0642 0.0678 0.2594 0.2239 0.1898 0.1613
0.1385
free energy = -0.425656465525E+02 energy without entropy= -0.422250222206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 23) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1052237E-04 (-0.1792814E-05)
number of electron 63.9999993 magnetization
augmentation part -0.5224362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
3.0297 2.4529 1.2866 1.2866 0.7622 0.7622 0.5792 0.4612 0.3834 0.2340
0.2340 0.3174 0.3174 0.0436 0.0642 0.0642 0.0678 0.2249 0.1898 0.1385
0.1613 0.1697
free energy = -0.425656570748E+02 energy without entropy= -0.422249042140E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 24) ---------------------------------------
eigenvalue-minimisations : 209
total energy-change (2. order) :-0.1479280E-04 (-0.4711176E-05)
number of electron 63.9999993 magnetization
augmentation part -0.5229380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
3.2768 2.4942 1.3131 1.3131 0.8388 0.8388 0.5945 0.5258 0.4069 0.4069
0.2340 0.2340 0.3108 0.3108 0.0436 0.0642 0.0642 0.0678 0.2246 0.1898
0.1385 0.1613 0.1673
free energy = -0.425656718677E+02 energy without entropy= -0.422248137758E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 25) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1906793E-04 (-0.7600654E-06)
number of electron 63.9999993 magnetization
augmentation part -0.5228069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6608
3.7184 2.5089 1.3558 1.3558 1.0584 1.0584 0.6373 0.6373 0.4752 0.4235
0.4235 0.2340 0.2340 0.3082 0.3082 0.0436 0.0642 0.0642 0.0678 0.2247
0.1898 0.1385 0.1613 0.1675
free energy = -0.425656909356E+02 energy without entropy= -0.422249618296E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 26) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.7713621E-05 (-0.9107643E-06)
number of electron 63.9999993 magnetization
augmentation part -0.5228069 magnetization
free energy = -0.425656986492E+02 energy without entropy= -0.422249492331E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.3748 2 -73.8913 3 -74.0771 4 -96.2381 5 -95.5413
6 -95.9273 7 -95.5092 8 -95.5278 9 -95.2542 10 -78.9434
11 -40.4635 12 -40.6248 13 -40.9175 14 -40.8653 15 -39.9840
16 -40.1911 17 -40.5656 18 -40.8373 19 -40.4475 20 -40.1600
21 -40.9934 22 -40.7982 23 -41.0957 24 -40.6887 25 -41.0783
26 -40.6293 27 -41.0181 28 -40.5520 29 -40.9370
E-fermi : -4.8267 XC(G=0): -3.1332 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7161 2.00000
2 -17.2880 2.00000
3 -16.3222 2.00000
4 -16.2684 2.00000
5 -12.4256 2.00000
6 -11.9929 2.00000
7 -11.7225 2.00000
8 -11.5584 2.00000
9 -11.3059 2.00000
10 -10.8813 2.00000
11 -7.7193 2.00000
12 -7.0251 2.00000
13 -6.9492 2.00000
14 -6.7905 2.00000
15 -6.7423 2.00000
16 -6.2648 2.00000
17 -5.9824 2.00000
18 -5.6890 2.00000
19 -5.6427 2.00000
20 -5.3202 2.00267
21 -5.2891 2.00515
22 -5.2006 2.02382
23 -5.1308 2.05348
24 -5.1173 2.05935
25 -5.0019 2.01404
26 -4.9654 1.91512
27 -4.9580 1.88746
28 -4.9004 1.57896
29 -4.9002 1.57766
30 -4.8848 1.46975
31 -4.8631 1.30270
32 -4.8432 1.13881
33 -4.8217 0.95736
34 -4.8048 0.81614
35 -4.7756 0.58249
36 -4.7732 0.56461
37 -4.7381 0.32539
38 -4.7074 0.16303
39 -4.6128 -0.06186
40 -4.5455 -0.06311
41 -4.4805 -0.03443
42 -4.3683 -0.00557
43 -4.3081 -0.00151
44 -4.2468 -0.00032
45 -4.1903 -0.00007
46 -3.9650 -0.00000
47 -3.8598 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7160 2.00000
2 -17.2879 2.00000
3 -16.3222 2.00000
4 -16.2684 2.00000
5 -12.4256 2.00000
6 -11.9929 2.00000
7 -11.7225 2.00000
8 -11.5584 2.00000
9 -11.3059 2.00000
10 -10.8813 2.00000
11 -7.7196 2.00000
12 -7.0248 2.00000
13 -6.9503 2.00000
14 -6.7894 2.00000
15 -6.7403 2.00000
16 -6.2671 2.00000
17 -5.9871 2.00000
18 -5.6912 2.00000
19 -5.6420 2.00000
20 -5.3099 2.00334
21 -5.2700 2.00747
22 -5.2282 2.01559
23 -5.1487 2.04521
24 -5.1083 2.06294
25 -4.9919 1.99286
26 -4.9663 1.91850
27 -4.9226 1.71735
28 -4.9014 1.58604
29 -4.8819 1.44774
30 -4.8738 1.38623
31 -4.8494 1.19065
32 -4.8432 1.13887
33 -4.8298 1.02654
34 -4.8196 0.94033
35 -4.7813 0.62627
36 -4.7594 0.46495
37 -4.7393 0.33294
38 -4.7018 0.13863
39 -4.6191 -0.05728
40 -4.6001 -0.06800
41 -4.4831 -0.03553
42 -4.3914 -0.00868
43 -4.3074 -0.00149
44 -4.2430 -0.00029
45 -4.1880 -0.00006
46 -3.9432 -0.00000
47 -3.8613 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7160 2.00000
2 -17.2880 2.00000
3 -16.3222 2.00000
4 -16.2684 2.00000
5 -12.4256 2.00000
6 -11.9929 2.00000
7 -11.7225 2.00000
8 -11.5584 2.00000
9 -11.3059 2.00000
10 -10.8813 2.00000
11 -7.7192 2.00000
12 -7.0248 2.00000
13 -6.9495 2.00000
14 -6.7897 2.00000
15 -6.7429 2.00000
16 -6.2642 2.00000
17 -5.9822 2.00000
18 -5.6879 2.00000
19 -5.6434 2.00000
20 -5.3203 2.00267
21 -5.2869 2.00538
22 -5.1898 2.02769
23 -5.1181 2.05904
24 -5.1039 2.06455
25 -5.0640 2.07044
26 -4.9855 1.97711
27 -4.9233 1.72150
28 -4.9086 1.63263
29 -4.8941 1.53598
30 -4.8793 1.42832
31 -4.8705 1.36095
32 -4.8432 1.13877
33 -4.8290 1.01989
34 -4.8044 0.81262
35 -4.7810 0.62404
36 -4.7476 0.38518
37 -4.7340 0.30103
38 -4.6999 0.13069
39 -4.6100 -0.06351
40 -4.5491 -0.06441
41 -4.4806 -0.03446
42 -4.3697 -0.00573
43 -4.3100 -0.00158
44 -4.2513 -0.00037
45 -4.1903 -0.00007
46 -3.9653 -0.00000
47 -3.8688 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7159 2.00000
2 -17.2879 2.00000
3 -16.3222 2.00000
4 -16.2684 2.00000
5 -12.4256 2.00000
6 -11.9929 2.00000
7 -11.7225 2.00000
8 -11.5584 2.00000
9 -11.3059 2.00000
10 -10.8814 2.00000
11 -7.7195 2.00000
12 -7.0245 2.00000
13 -6.9505 2.00000
14 -6.7886 2.00000
15 -6.7410 2.00000
16 -6.2665 2.00000
17 -5.9869 2.00000
18 -5.6904 2.00000
19 -5.6423 2.00000
20 -5.3078 2.00349
21 -5.2697 2.00752
22 -5.2226 2.01706
23 -5.1189 2.05869
24 -5.1024 2.06505
25 -5.0765 2.07074
26 -4.9299 1.75775
27 -4.9236 1.72276
28 -4.9023 1.59207
29 -4.8888 1.49839
30 -4.8750 1.39580
31 -4.8599 1.27668
32 -4.8362 1.08015
33 -4.8352 1.07202
34 -4.8058 0.82411
35 -4.7739 0.56989
36 -4.7646 0.50174
37 -4.7265 0.25891
38 -4.7005 0.13326
39 -4.6129 -0.06176
40 -4.6019 -0.06733
41 -4.4862 -0.03690
42 -4.3917 -0.00872
43 -4.3088 -0.00154
44 -4.2471 -0.00033
45 -4.1880 -0.00006
46 -3.9405 -0.00000
47 -3.8704 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.870 16.655 0.001 -0.001 0.001 0.005 -0.007 0.004
16.655 20.001 0.001 -0.001 0.001 0.006 -0.009 0.005
0.001 0.001 -7.290 -0.008 -0.001 -10.099 -0.011 -0.001
-0.001 -0.001 -0.008 -7.287 -0.006 -0.011 -10.093 -0.009
0.001 0.001 -0.001 -0.006 -7.286 -0.001 -0.009 -10.093
0.005 0.006 -10.099 -0.011 -0.001 -13.339 -0.017 -0.001
-0.007 -0.009 -0.011 -10.093 -0.009 -0.017 -13.331 -0.014
0.004 0.005 -0.001 -0.009 -10.093 -0.001 -0.014 -13.330
total augmentation occupancy for first ion, spin component: 1
3.557 -0.939 -0.358 0.566 -0.253 0.084 -0.120 0.063
-0.939 0.426 0.343 -0.583 0.229 -0.057 0.085 -0.041
-0.358 0.343 1.286 -0.317 0.149 -0.095 0.085 -0.055
0.566 -0.583 -0.317 1.491 -0.239 0.086 -0.159 0.060
-0.253 0.229 0.149 -0.239 1.284 -0.055 0.059 -0.085
0.084 -0.057 -0.095 0.086 -0.055 0.011 -0.014 0.009
-0.120 0.085 0.085 -0.159 0.059 -0.014 0.021 -0.010
0.063 -0.041 -0.055 0.060 -0.085 0.009 -0.010 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -237.14473 98.55584 -325.47267 -2.23599 -73.36830 -5.54355
Hartree 351.06698 661.91593 278.37147 -8.27248 -55.06291 0.85993
E(xc) -195.76137 -195.78609 -195.66936 0.09434 -0.03881 0.01331
Local -747.25555 -1391.23272 -581.19956 8.67418 126.47566 1.64564
n-local 164.93416 166.97652 160.79905 -0.41779 1.88248 -0.91887
augment -33.32644 -33.69076 -32.53646 -0.19458 -0.19423 0.21181
Kinetic 665.08841 660.19644 662.59315 2.24479 -2.23173 1.98830
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.9292626 -27.5955537 -27.6450789 -0.1075179 -2.5378374 -1.7434251
in kB -19.9747472 -20.4689678 -20.5057031 -0.0797513 -1.8824378 -1.2931834
external PRESSURE = -20.3164727 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.301E+01 -.802E+01 0.231E+02 0.282E+01 0.165E+02 -.385E+02 -.601E+01 -.100E+02 0.192E+02 0.209E-02 0.269E-02 -.223E-03
0.171E+02 0.154E+02 -.233E+02 -.168E+02 -.155E+02 0.239E+02 -.422E+00 0.304E+00 -.893E+00 -.876E-04 -.134E-03 0.568E-03
-.137E+02 -.137E+02 0.872E+01 0.129E+02 0.149E+02 -.832E+01 0.140E+01 -.194E+01 -.757E+00 -.696E-03 -.948E-04 -.904E-03
-.181E+00 -.973E+01 -.230E+02 0.789E+00 0.103E+02 0.245E+02 -.123E+01 -.689E+00 -.253E+01 0.925E-03 -.229E-02 -.314E-03
-.134E+02 0.890E+01 0.137E+02 0.976E+01 -.107E+02 -.124E+02 0.355E+01 0.172E+01 -.108E+01 0.547E-03 0.929E-03 0.138E-03
-.272E+02 -.555E+01 -.165E+02 0.290E+02 0.677E+01 0.174E+02 -.315E+01 -.193E+01 -.131E+01 -.311E-03 0.310E-03 0.617E-03
-.238E+02 0.237E+01 -.343E+02 0.233E+02 -.342E+01 0.373E+02 0.302E+00 0.140E+01 -.426E+01 0.102E-02 0.118E-02 0.399E-03
0.258E+02 0.669E+01 0.507E+01 -.291E+02 -.113E+02 -.279E+01 0.397E+01 0.658E+01 -.315E+01 -.739E-03 0.515E-03 0.462E-03
0.246E+02 -.250E+02 0.184E+02 -.268E+02 0.265E+02 -.174E+02 0.304E+01 -.159E+01 -.139E+01 -.223E-03 0.155E-02 -.871E-03
-.101E+02 0.181E+02 0.209E+02 0.108E+02 -.185E+02 -.211E+02 -.902E+00 0.540E+00 0.239E+00 0.314E-02 -.186E-02 0.655E-03
-.363E+01 0.735E+01 0.112E+02 0.497E+01 -.101E+02 -.115E+02 -.140E+01 0.262E+01 0.312E+00 0.665E-04 0.442E-03 -.170E-03
-.307E+01 -.139E+01 0.245E+01 0.302E+01 0.135E+01 -.238E+01 0.378E-02 0.155E-01 -.509E-02 0.964E-04 -.526E-04 0.209E-03
-.172E+02 -.634E+01 0.157E+02 0.192E+02 0.756E+01 -.171E+02 -.197E+01 -.130E+01 0.161E+01 0.164E-03 0.353E-03 -.120E-03
0.106E+02 -.405E+01 -.111E+02 -.102E+02 0.269E+01 0.958E+01 0.131E+00 -.257E+00 -.418E+00 -.310E-03 0.787E-03 0.603E-03
-.166E+01 -.214E+00 -.308E+00 0.157E+01 0.180E+00 0.636E+00 -.317E-01 0.248E-01 0.925E-01 0.241E-04 0.651E-03 0.201E-03
-.950E+01 -.123E+01 0.381E+01 0.915E+01 0.133E+01 -.383E+01 -.110E+00 0.104E+00 0.166E-01 0.448E-03 0.215E-04 -.137E-03
-.315E+01 0.204E+00 -.398E+01 0.417E+01 0.266E+00 0.395E+01 0.137E+00 0.292E-01 0.238E-01 0.581E-03 -.255E-03 -.225E-03
0.261E+01 0.211E+01 -.409E+01 -.296E+01 -.187E+01 0.387E+01 -.435E-01 0.561E-01 -.197E-01 -.199E-03 0.273E-03 0.494E-03
0.681E+01 -.251E+00 0.425E+01 -.629E+01 0.320E+00 -.360E+01 0.867E-01 -.505E-01 0.203E+00 0.882E-04 -.394E-03 0.184E-03
0.225E+01 -.870E+01 -.711E+01 -.259E+01 0.852E+01 0.687E+01 -.407E+00 -.753E+00 -.461E+00 -.557E-04 -.133E-03 0.105E-03
-.110E+01 -.437E+01 0.132E+01 0.112E+01 0.379E+01 -.161E+01 0.570E-01 -.157E+00 0.449E-02 -.760E-03 0.167E-03 -.966E-04
0.279E+01 -.386E+01 0.128E+02 -.282E+01 0.342E+01 -.119E+02 0.736E-02 -.186E+00 0.414E+00 -.340E-03 -.154E-04 -.185E-03
0.213E+02 0.240E+02 -.350E+02 -.213E+02 -.240E+02 0.350E+02 0.160E+01 0.205E+01 -.270E+01 0.210E-03 0.780E-03 0.276E-03
0.814E+01 -.334E+01 -.744E+01 -.778E+01 0.296E+01 0.705E+01 0.796E-01 -.128E+00 -.606E-01 -.244E-03 -.549E-03 0.162E-05
0.117E+02 0.266E+01 0.580E+01 -.120E+02 -.181E+01 -.397E+01 -.106E+00 0.309E+00 0.385E+00 -.649E-03 0.977E-03 -.174E-03
-.307E+01 0.892E+00 -.529E+00 0.325E+01 -.142E+01 0.787E+00 -.102E-01 -.148E-01 0.407E-01 0.303E-04 0.353E-03 0.260E-03
-.515E+01 0.112E+01 -.268E+01 0.430E+01 -.101E+01 0.270E+01 -.140E+00 0.172E-01 0.102E-01 -.190E-04 -.499E-03 -.139E-03
0.295E+01 0.372E+01 0.104E+02 -.334E+01 -.299E+01 -.975E+01 -.803E-01 0.124E+00 0.199E+00 -.167E-03 -.349E-04 -.524E-03
-.203E+01 0.536E+01 0.796E+01 0.187E+01 -.464E+01 -.747E+01 -.349E-01 0.500E-01 0.541E-01 -.396E-03 0.405E-03 0.137E-04
-----------------------------------------------------------------------------------------------
0.167E+01 0.306E+01 -.380E+01 0.577E-14 -.115E-13 0.178E-14 -.168E+01 -.307E+01 0.380E+01 0.423E-02 0.607E-02 0.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.99837 11.63995 7.85195 -0.170322 -1.515850 3.832728
14.56418 7.66796 9.43501 -0.168640 0.153724 -0.263210
7.26666 4.85212 5.21905 0.666312 -0.788476 -0.356190
1.20633 3.78943 9.31776 -0.620713 -0.162111 -1.066527
3.88490 0.83074 5.79328 -0.105886 -0.080852 0.188634
6.40326 1.40114 10.02401 -1.268609 -0.713856 -0.409702
3.17196 0.20426 9.89194 -0.276257 0.355986 -1.194228
11.83065 1.10709 6.78903 0.712262 1.927292 -0.868607
0.53520 8.98638 3.93312 0.844833 -0.105033 -0.392841
1.93094 5.56460 4.66018 -0.248362 0.138176 0.098055
1.23457 7.62488 3.74462 -0.065081 -0.111010 0.004097
7.56656 7.88759 2.09058 -0.046755 -0.030428 0.071416
4.96452 1.52517 4.92279 -0.003187 -0.074840 0.175624
12.64005 10.69303 9.63413 0.606077 -1.616423 -1.969205
1.68280 9.68198 0.70095 -0.119516 -0.009383 0.420354
4.08140 8.94599 4.06360 -0.463678 0.201278 -0.000205
4.53457 6.65753 8.85228 1.158939 0.499132 -0.001701
10.03664 9.12064 9.98876 -0.395249 0.296536 -0.239733
14.85589 3.86208 6.39894 0.607980 0.018193 0.850700
12.63052 2.67547 7.84771 -0.746887 -0.930297 -0.696749
10.10688 3.74167 5.54153 0.076528 -0.733605 -0.293136
11.76014 2.16357 4.46619 -0.019418 -0.625421 1.343641
0.47415 10.97603 8.75002 1.523843 2.050407 -2.718972
12.32226 4.19642 9.33048 0.438963 -0.511965 -0.448731
13.18534 9.59771 8.30717 -0.436616 1.163395 2.217723
7.56515 9.95529 8.90499 0.168143 -0.541984 0.299820
6.72586 7.67883 8.83438 -0.990774 0.121366 0.032241
12.83946 0.08500 4.20202 -0.465136 0.854108 0.837396
8.48017 2.37633 3.78046 -0.192794 0.771942 0.547310
-----------------------------------------------------------------------------------
total drift: -0.006440 -0.000183 -0.000636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -42.5656986492 eV
energy without entropy= -42.2249492331 energy(sigma->0) = -42.45211551
d Force = 0.1364529E+01[ 0.160E+01, 0.113E+01] d Energy = 0.1401130E+01-0.366E-01
d Force =-0.7387961E+01[-0.915E+01,-0.563E+01] d Ewald =-0.7347532E+01-0.404E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.337E+01 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 15.4642
eigenvalue spectrum of G is 68.2313 3.8882 3.8882 0.7528 0.5605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.7885615E+00 (-0.7493791E+00)
number of electron 63.9999972 magnetization
augmentation part -0.5215070 magnetization
free energy = -0.417771294371E+02 energy without entropy= -0.414582648400E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2766188E+01 (-0.1118032E+01)
number of electron 63.9999999 magnetization
augmentation part -1.3292939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0657
0.0657
free energy = -0.445433178156E+02 energy without entropy= -0.444869311093E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1532057E+01 (-0.4002351E+00)
number of electron 63.9999950 magnetization
augmentation part -0.0544579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0897
0.1344 0.0450
free energy = -0.430112610568E+02 energy without entropy= -0.429120087254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.6840054E+00 (-0.2622288E+00)
number of electron 63.9999974 magnetization
augmentation part -0.3501311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0786
0.1383 0.0619 0.0355
free energy = -0.423272556989E+02 energy without entropy= -0.420944645365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) : 0.5221510E+00 (-0.1213566E+00)
number of electron 63.9999976 magnetization
augmentation part -0.5586592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0741
0.1128 0.1128 0.0419 0.0289
free energy = -0.418051046768E+02 energy without entropy= -0.415000593162E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.4996166E-01 (-0.1136381E+00)
number of electron 63.9999964 magnetization
augmentation part -0.4798084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0909
0.1757 0.1757 0.0517 0.0323 0.0193
free energy = -0.418550663367E+02 energy without entropy= -0.416242365334E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.7697678E-01 (-0.3741974E-01)
number of electron 63.9999968 magnetization
augmentation part -0.5062534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1177
0.2608 0.2608 0.0843 0.0491 0.0315 0.0199
free energy = -0.417780895601E+02 energy without entropy= -0.414618472122E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.5381636E-02 (-0.1862028E-01)
number of electron 63.9999972 magnetization
augmentation part -0.5231677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1425
0.3113 0.2519 0.2519 0.0819 0.0488 0.0316 0.0198
free energy = -0.417727079243E+02 energy without entropy= -0.414392893391E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2922294E-02 (-0.4594964E-02)
number of electron 63.9999972 magnetization
augmentation part -0.5364132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1823
0.4434 0.4434 0.1949 0.1949 0.0817 0.0489 0.0315 0.0198
free energy = -0.417756302181E+02 energy without entropy= -0.414465786501E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3914103E-03 (-0.1210465E-02)
number of electron 63.9999971 magnetization
augmentation part -0.5212317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2368
0.6704 0.6704 0.2247 0.2247 0.1590 0.0818 0.0489 0.0315 0.0198
free energy = -0.417752388078E+02 energy without entropy= -0.414429942088E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) : 0.1021713E-03 (-0.5497674E-03)
number of electron 63.9999971 magnetization
augmentation part -0.5233719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2905
0.9325 0.9325 0.2517 0.2517 0.2019 0.1526 0.0818 0.0489 0.0315 0.0198
free energy = -0.417751366364E+02 energy without entropy= -0.414444386979E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.5124525E-03 (-0.3668687E-03)
number of electron 63.9999971 magnetization
augmentation part -0.5261499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3641
1.7259 0.8406 0.4348 0.2427 0.2427 0.1858 0.1507 0.0818 0.0489 0.0315
0.0198
free energy = -0.417746241840E+02 energy without entropy= -0.414445569992E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2151326E-04 (-0.1168407E-03)
number of electron 63.9999971 magnetization
augmentation part -0.5299312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3886
1.8683 0.9101 0.5545 0.3322 0.2414 0.2414 0.1829 0.1502 0.0818 0.0489
0.0315 0.0198
free energy = -0.417746026707E+02 energy without entropy= -0.414411883014E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.1109218E-03 (-0.6972331E-04)
number of electron 63.9999971 magnetization
augmentation part -0.5299903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4137
1.9997 1.0762 0.7503 0.3671 0.2418 0.2418 0.0198 0.0315 0.0489 0.0818
0.2054 0.1533 0.1608
free energy = -0.417747135925E+02 energy without entropy= -0.414427633643E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.4654194E-04 (-0.3734981E-04)
number of electron 63.9999971 magnetization
augmentation part -0.5295188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4471
2.2896 1.1579 0.8936 0.3885 0.3885 0.2342 0.2342 0.0198 0.0315 0.0489
0.0818 0.1828 0.1509 0.1573
free energy = -0.417746670506E+02 energy without entropy= -0.414432245769E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 394
total energy-change (2. order) : 0.1480009E-04 (-0.5535578E-05)
number of electron 63.9999971 magnetization
augmentation part -0.5281337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4856
2.4521 1.1058 1.1058 0.6487 0.4613 0.3640 0.2364 0.2364 0.0818 0.0198
0.0315 0.0489 0.1843 0.1512 0.1567
free energy = -0.417746522505E+02 energy without entropy= -0.414430488540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 266
total energy-change (2. order) :-0.6007760E-05 (-0.3719280E-05)
number of electron 63.9999971 magnetization
augmentation part -0.5281337 magnetization
free energy = -0.417746582582E+02 energy without entropy= -0.414428422732E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.4310 2 -73.9057 3 -74.0731 4 -96.2470 5 -95.5389
6 -95.9318 7 -95.5255 8 -95.6099 9 -95.2758 10 -78.9441
11 -40.4668 12 -40.6265 13 -40.9842 14 -40.8528 15 -39.9907
16 -40.2007 17 -40.5307 18 -40.8413 19 -40.4710 20 -40.1831
21 -40.9957 22 -40.8229 23 -40.9394 24 -40.6985 25 -41.0933
26 -40.6200 27 -41.0060 28 -40.5521 29 -40.9179
E-fermi : -4.8274 XC(G=0): -3.1410 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7161 2.00000
2 -17.1365 2.00000
3 -16.3204 2.00000
4 -16.2701 2.00000
5 -12.4702 2.00000
6 -12.0034 2.00000
7 -11.7163 2.00000
8 -11.5660 2.00000
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10 -10.8989 2.00000
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12 -7.0291 2.00000
13 -6.9047 2.00000
14 -6.7925 2.00000
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17 -5.9626 2.00000
18 -5.6719 2.00000
19 -5.6122 2.00000
20 -5.3129 2.00318
21 -5.2679 2.00788
22 -5.1964 2.02553
23 -5.1245 2.05660
24 -5.1061 2.06400
25 -5.0012 2.01128
26 -4.9683 1.92286
27 -4.9577 1.88379
28 -4.9049 1.60454
29 -4.9010 1.57872
30 -4.8854 1.46899
31 -4.8651 1.31262
32 -4.8438 1.13871
33 -4.8214 0.94963
34 -4.8052 0.81310
35 -4.7758 0.57939
36 -4.7709 0.54249
37 -4.7375 0.31801
38 -4.7103 0.17325
39 -4.6167 -0.05967
40 -4.5513 -0.06491
41 -4.4887 -0.03766
42 -4.3764 -0.00645
43 -4.3174 -0.00185
44 -4.2582 -0.00043
45 -4.1981 -0.00008
46 -3.9928 -0.00000
47 -3.8800 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7160 2.00000
2 -17.1365 2.00000
3 -16.3204 2.00000
4 -16.2701 2.00000
5 -12.4702 2.00000
6 -12.0034 2.00000
7 -11.7162 2.00000
8 -11.5660 2.00000
9 -11.3137 2.00000
10 -10.8989 2.00000
11 -7.6604 2.00000
12 -7.0289 2.00000
13 -6.9065 2.00000
14 -6.7901 2.00000
15 -6.6210 2.00000
16 -6.2708 2.00000
17 -5.9672 2.00000
18 -5.6745 2.00000
19 -5.6104 2.00000
20 -5.3039 2.00385
21 -5.2425 2.01243
22 -5.2270 2.01609
23 -5.1470 2.04633
24 -5.0966 2.06708
25 -4.9922 1.99188
26 -4.9671 1.91886
27 -4.9226 1.71320
28 -4.9022 1.58667
29 -4.8828 1.44945
30 -4.8756 1.39525
31 -4.8521 1.20737
32 -4.8437 1.13740
33 -4.8296 1.01900
34 -4.8197 0.93476
35 -4.7806 0.61604
36 -4.7604 0.46651
37 -4.7360 0.30913
38 -4.7029 0.14027
39 -4.6257 -0.05201
40 -4.6048 -0.06645
41 -4.4953 -0.04058
42 -4.3984 -0.00973
43 -4.3173 -0.00185
44 -4.2539 -0.00038
45 -4.1957 -0.00007
46 -3.9727 -0.00000
47 -3.8816 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7160 2.00000
2 -17.1365 2.00000
3 -16.3204 2.00000
4 -16.2701 2.00000
5 -12.4701 2.00000
6 -12.0034 2.00000
7 -11.7163 2.00000
8 -11.5660 2.00000
9 -11.3138 2.00000
10 -10.8989 2.00000
11 -7.6600 2.00000
12 -7.0289 2.00000
13 -6.9050 2.00000
14 -6.7921 2.00000
15 -6.6228 2.00000
16 -6.2674 2.00000
17 -5.9625 2.00000
18 -5.6712 2.00000
19 -5.6125 2.00000
20 -5.3125 2.00321
21 -5.2652 2.00828
22 -5.1849 2.02985
23 -5.1085 2.06314
24 -5.0995 2.06623
25 -5.0615 2.06995
26 -4.9854 1.97497
27 -4.9279 1.74323
28 -4.9099 1.63683
29 -4.8958 1.54316
30 -4.8802 1.43042
31 -4.8730 1.37541
32 -4.8435 1.13579
33 -4.8291 1.01424
34 -4.8046 0.80822
35 -4.7780 0.59611
36 -4.7475 0.37977
37 -4.7336 0.29502
38 -4.7030 0.14088
39 -4.6138 -0.06166
40 -4.5554 -0.06625
41 -4.4886 -0.03764
42 -4.3780 -0.00665
43 -4.3193 -0.00193
44 -4.2625 -0.00048
45 -4.1980 -0.00008
46 -3.9930 -0.00000
47 -3.8898 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7159 2.00000
2 -17.1365 2.00000
3 -16.3204 2.00000
4 -16.2700 2.00000
5 -12.4701 2.00000
6 -12.0033 2.00000
7 -11.7163 2.00000
8 -11.5660 2.00000
9 -11.3137 2.00000
10 -10.8989 2.00000
11 -7.6603 2.00000
12 -7.0286 2.00000
13 -6.9067 2.00000
14 -6.7898 2.00000
15 -6.6213 2.00000
16 -6.2702 2.00000
17 -5.9670 2.00000
18 -5.6740 2.00000
19 -5.6104 2.00000
20 -5.3018 2.00403
21 -5.2421 2.01252
22 -5.2200 2.01797
23 -5.1161 2.06016
24 -5.0958 2.06733
25 -5.0741 2.07089
26 -4.9300 1.75447
27 -4.9242 1.72248
28 -4.9035 1.59512
29 -4.8901 1.50294
30 -4.8763 1.40080
31 -4.8630 1.29640
32 -4.8355 1.06897
33 -4.8346 1.06126
34 -4.8065 0.82412
35 -4.7735 0.56164
36 -4.7645 0.49561
37 -4.7233 0.23758
38 -4.7026 0.13916
39 -4.6193 -0.05768
40 -4.6069 -0.06552
41 -4.4986 -0.04211
42 -4.3986 -0.00978
43 -4.3188 -0.00191
44 -4.2579 -0.00043
45 -4.1957 -0.00007
46 -3.9701 -0.00000
47 -3.8912 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.876 16.662 0.001 -0.000 0.001 0.004 -0.006 0.003
16.662 20.009 0.001 -0.001 0.001 0.005 -0.008 0.004
0.001 0.001 -7.298 -0.007 -0.000 -10.112 -0.011 -0.000
-0.000 -0.001 -0.007 -7.295 -0.006 -0.011 -10.106 -0.009
0.001 0.001 -0.000 -0.006 -7.294 -0.000 -0.009 -10.104
0.004 0.005 -10.112 -0.011 -0.000 -13.360 -0.017 -0.000
-0.006 -0.008 -0.011 -10.106 -0.009 -0.017 -13.351 -0.014
0.003 0.004 -0.000 -0.009 -10.104 -0.000 -0.014 -13.349
total augmentation occupancy for first ion, spin component: 1
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-0.861 0.387 0.315 -0.553 0.202 -0.050 0.077 -0.035
-0.320 0.315 1.249 -0.291 0.131 -0.086 0.078 -0.048
0.525 -0.553 -0.291 1.454 -0.211 0.079 -0.150 0.053
-0.217 0.202 0.131 -0.211 1.257 -0.048 0.052 -0.076
0.072 -0.050 -0.086 0.079 -0.048 0.010 -0.012 0.007
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0.052 -0.035 -0.048 0.053 -0.076 0.007 -0.009 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -239.73938 95.50643 -325.95239 -4.08599 -72.95452 -6.02278
Hartree 348.69020 658.89450 277.51073 -8.93212 -54.74007 0.22149
E(xc) -195.55984 -195.55453 -195.45210 0.09094 -0.04792 0.02060
Local -742.44620 -1385.15031 -579.60321 10.96579 125.97277 3.20001
n-local 165.47805 167.33585 161.17483 -0.36827 1.68550 -1.20591
augment -33.41244 -33.73783 -32.56241 -0.19215 -0.16819 0.26003
Kinetic 664.94117 659.29247 661.74740 2.34047 -1.70949 1.87717
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.5791550 -27.9441302 -27.6678520 -0.1813332 -1.9619156 -1.6493938
in kB -19.7150553 -20.7275241 -20.5225950 -0.1345037 -1.4552485 -1.2234358
external PRESSURE = -20.3217248 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.386E+01 -.720E+01 0.220E+02 0.130E+01 0.150E+02 -.366E+02 -.549E+01 -.952E+01 0.187E+02 0.996E-02 0.883E-02 -.127E-01
0.171E+02 0.153E+02 -.233E+02 -.167E+02 -.156E+02 0.241E+02 -.576E+00 0.513E+00 -.107E+01 0.466E-02 -.796E-02 0.591E-02
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0.247E+02 -.247E+02 0.185E+02 -.269E+02 0.262E+02 -.175E+02 0.302E+01 -.164E+01 -.136E+01 0.531E-02 -.719E-02 -.755E-02
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0.103E+02 -.368E+01 -.108E+02 -.988E+01 0.246E+01 0.939E+01 0.963E-01 -.200E+00 -.350E+00 -.210E-02 0.862E-03 -.148E-03
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-.944E+01 -.124E+01 0.381E+01 0.909E+01 0.134E+01 -.382E+01 -.107E+00 0.104E+00 0.164E-01 -.999E-03 -.281E-03 -.156E-02
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0.270E+01 0.213E+01 -.408E+01 -.300E+01 -.187E+01 0.386E+01 -.383E-01 0.573E-01 -.184E-01 -.334E-02 0.109E-03 0.773E-04
0.681E+01 -.234E+00 0.417E+01 -.631E+01 0.303E+00 -.355E+01 0.834E-01 -.492E-01 0.195E+00 0.222E-02 0.162E-02 -.314E-02
0.237E+01 -.842E+01 -.670E+01 -.275E+01 0.820E+01 0.647E+01 -.385E+00 -.703E+00 -.408E+00 -.579E-03 0.589E-03 -.951E-03
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0.273E+01 -.380E+01 0.125E+02 -.276E+01 0.335E+01 -.116E+02 0.293E-02 -.179E+00 0.389E+00 0.111E-02 -.168E-03 -.490E-04
0.194E+02 0.224E+02 -.339E+02 -.192E+02 -.219E+02 0.333E+02 0.136E+01 0.180E+01 -.243E+01 -.341E-03 -.160E-02 0.532E-02
0.811E+01 -.332E+01 -.741E+01 -.775E+01 0.292E+01 0.700E+01 0.799E-01 -.131E+00 -.640E-01 -.721E-03 -.514E-03 0.176E-03
0.120E+02 0.222E+01 0.561E+01 -.122E+02 -.158E+01 -.391E+01 -.676E-01 0.238E+00 0.322E+00 -.364E-02 0.234E-02 -.191E-02
-.308E+01 0.821E+00 -.540E+00 0.322E+01 -.139E+01 0.788E+00 -.140E-01 -.203E-01 0.395E-01 -.170E-03 0.107E-02 0.648E-03
-.496E+01 0.125E+01 -.269E+01 0.418E+01 -.107E+01 0.271E+01 -.124E+00 0.314E-01 0.101E-01 -.729E-04 0.808E-03 0.114E-02
0.303E+01 0.353E+01 0.103E+02 -.342E+01 -.281E+01 -.966E+01 -.804E-01 0.119E+00 0.197E+00 0.526E-03 -.239E-03 -.566E-03
-.200E+01 0.523E+01 0.785E+01 0.185E+01 -.453E+01 -.737E+01 -.339E-01 0.452E-01 0.515E-01 -.669E-03 -.177E-02 -.579E-03
-----------------------------------------------------------------------------------------------
0.161E+01 0.287E+01 -.401E+01 0.246E-13 0.178E-14 -.151E-13 -.163E+01 -.285E+01 0.403E+01 0.175E-01 -.693E-02 -.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.98793 11.64466 7.82135 -0.314520 -1.715028 4.138172
14.56227 7.67228 9.43532 -0.226134 0.239880 -0.320365
7.25724 4.86321 5.22406 0.653059 -0.763229 -0.340431
1.21489 3.79176 9.33207 -0.580321 -0.162845 -1.036548
3.89062 0.83454 5.78727 -0.229300 -0.161593 0.270084
6.42316 1.41255 10.03009 -1.254575 -0.704501 -0.394143
3.17179 0.19822 9.90485 -0.229819 0.383406 -1.159515
11.82065 1.07929 6.80142 0.772839 1.935577 -0.848173
0.52425 8.98581 3.93832 0.848090 -0.130630 -0.387728
1.93454 5.56286 4.65861 -0.255207 0.132068 0.101012
1.23450 7.62841 3.74495 -0.077643 -0.086159 0.009265
7.56722 7.88803 2.08956 -0.048247 -0.030544 0.072476
4.96049 1.52364 4.92337 0.119115 0.004130 0.076875
12.62871 10.71921 9.66750 0.466457 -1.423586 -1.728156
1.68442 9.68211 0.69510 -0.115647 -0.001482 0.404713
4.08799 8.94317 4.06363 -0.451262 0.200994 0.000882
4.51485 6.64886 8.85238 1.067249 0.449176 0.001236
10.04444 9.11672 9.99257 -0.337293 0.312091 -0.228991
14.84743 3.86178 6.38763 0.591474 0.021199 0.811471
12.64115 2.68884 7.85798 -0.766518 -0.921963 -0.635348
10.10581 3.75213 5.54573 0.063256 -0.718525 -0.300936
11.76031 2.17247 4.44683 -0.032626 -0.624868 1.309407
0.46753 10.96347 8.76910 1.588309 2.214669 -3.056837
12.31614 4.20379 9.33691 0.437530 -0.534560 -0.469956
13.19744 9.57161 8.27360 -0.267191 0.882637 2.024953
7.55971 9.95619 8.89992 0.131304 -0.587594 0.287709
6.74506 7.68506 8.83401 -0.899044 0.212033 0.030597
12.84604 0.07276 4.19007 -0.470931 0.836459 0.838429
8.48283 2.36548 3.77274 -0.182403 0.742787 0.529847
-----------------------------------------------------------------------------------
total drift: 0.005152 0.007555 -0.001407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -41.7746582582 eV
energy without entropy= -41.4428422732 energy(sigma->0) = -41.66405293
d Force =-0.7905370E+00[-0.780E+00,-0.801E+00] d Energy =-0.7910404E+00 0.503E-03
d Force = 0.6124779E+01[ 0.601E+01, 0.624E+01] d Ewald = 0.6123798E+01 0.981E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.347E+01 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.4566
eigenvalue spectrum of G is 84.2921 5.8951 5.8951 0.7432 0.5636 1.3503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3186940E+01 (-0.1677277E+02)
number of electron 63.9999952 magnetization
augmentation part -0.5169754 magnetization
free energy = -0.385877119220E+02 energy without entropy= -0.383043082072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1166190E+02 (-0.6179836E+01)
number of electron 64.0000030 magnetization
augmentation part -1.7194761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1340
0.1340
free energy = -0.502496163528E+02 energy without entropy= -0.502677669387E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.4367786E+01 (-0.2913606E+01)
number of electron 63.9999921 magnetization
augmentation part 0.3330362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1670
0.2377 0.0962
free energy = -0.458818298970E+02 energy without entropy= -0.458502525572E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) : 0.2399850E+01 (-0.1881612E+01)
number of electron 63.9999949 magnetization
augmentation part -0.0700454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1370
0.2389 0.0861 0.0861
free energy = -0.434819802027E+02 energy without entropy= -0.434018153947E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) : 0.3918368E+01 (-0.3512871E+00)
number of electron 63.9999949 magnetization
augmentation part -0.4248615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1074
0.2158 0.0902 0.0902 0.0334
free energy = -0.395636117099E+02 energy without entropy= -0.394005345739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) : 0.1572205E+00 (-0.1518722E+00)
number of electron 63.9999969 magnetization
augmentation part -0.4774251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1710
0.3371 0.3371 0.0783 0.0783 0.0239
free energy = -0.394063912082E+02 energy without entropy= -0.391072268889E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1965996E+00 (-0.2224684E+00)
number of electron 63.9999941 magnetization
augmentation part -0.4408191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1817
0.3974 0.3974 0.1217 0.0756 0.0756 0.0227
free energy = -0.392097916138E+02 energy without entropy= -0.390557419306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.4402066E-01 (-0.1995921E+00)
number of electron 63.9999966 magnetization
augmentation part -0.6770306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1896
0.4532 0.3063 0.3063 0.0883 0.0883 0.0621 0.0227
free energy = -0.391657709575E+02 energy without entropy= -0.389009713919E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1585697E+00 (-0.5537456E-01)
number of electron 63.9999961 magnetization
augmentation part -0.5908918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2023
0.3738 0.3738 0.3067 0.3067 0.0867 0.0867 0.0614 0.0227
free energy = -0.390072012276E+02 energy without entropy= -0.386767913044E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.8485599E-02 (-0.1513153E-01)
number of electron 63.9999955 magnetization
augmentation part -0.5002852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2624
0.6747 0.6747 0.2842 0.2842 0.1859 0.0869 0.0869 0.0616 0.0227
free energy = -0.390156868267E+02 energy without entropy= -0.387159044945E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1808931E-01 (-0.6603347E-02)
number of electron 63.9999953 magnetization
augmentation part -0.4866852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3344
1.0351 1.0351 0.2932 0.2932 0.2522 0.1775 0.0868 0.0868 0.0616 0.0227
free energy = -0.390337761322E+02 energy without entropy= -0.387373469548E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.2164072E-01 (-0.5483159E-02)
number of electron 63.9999958 magnetization
augmentation part -0.5666878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3686
1.2536 1.2536 0.3043 0.3043 0.3092 0.2113 0.1610 0.0868 0.0868 0.0616
0.0227
free energy = -0.390121354099E+02 energy without entropy= -0.386858824109E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.8282835E-02 (-0.6002416E-02)
number of electron 63.9999958 magnetization
augmentation part -0.5947254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3550
1.2788 1.2788 0.2997 0.2997 0.2472 0.2472 0.1756 0.1756 0.0868 0.0868
0.0616 0.0227
free energy = -0.390204182448E+02 energy without entropy= -0.387013857355E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.9676279E-02 (-0.1387920E-02)
number of electron 63.9999958 magnetization
augmentation part -0.5735663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3818
1.3783 1.3783 0.3847 0.3847 0.2872 0.2872 0.2546 0.1930 0.1569 0.0868
0.0868 0.0616 0.0227
free energy = -0.390107419654E+02 energy without entropy= -0.386915897980E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.6861442E-02 (-0.1278967E-02)
number of electron 63.9999958 magnetization
augmentation part -0.5926079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4455
1.7640 1.3892 0.6984 0.6984 0.2975 0.2975 0.3089 0.2164 0.0227 0.0616
0.0868 0.0868 0.1655 0.1435
free energy = -0.390176034077E+02 energy without entropy= -0.386952712463E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.4320718E-02 (-0.6924669E-03)
number of electron 63.9999958 magnetization
augmentation part -0.5750142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4584
2.0426 1.3686 0.7498 0.7498 0.2972 0.2972 0.3479 0.2253 0.2253 0.0227
0.0868 0.0868 0.0616 0.1674 0.1469
free energy = -0.390132826897E+02 energy without entropy= -0.386941544872E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) : 0.2397552E-02 (-0.8350695E-03)
number of electron 63.9999957 magnetization
augmentation part -0.5545906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4678
2.4069 1.1286 0.8037 0.8037 0.4925 0.2964 0.2964 0.2866 0.0227 0.0616
0.0868 0.0868 0.2210 0.1769 0.1676 0.1463
free energy = -0.390108851380E+02 energy without entropy= -0.386966044295E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 18) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1999210E-02 (-0.2516036E-03)
number of electron 63.9999956 magnetization
augmentation part -0.5428925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4828
2.4711 0.9876 0.8986 0.8986 0.6817 0.4211 0.2963 0.2963 0.2822 0.2284
0.0227 0.0616 0.0868 0.0868 0.1733 0.1680 0.1460
free energy = -0.390128843478E+02 energy without entropy= -0.386995790519E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 19) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.1368729E-02 (-0.4917426E-04)
number of electron 63.9999956 magnetization
augmentation part -0.5434264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4913
2.4745 1.0671 1.0671 1.0069 0.6288 0.5003 0.2964 0.2964 0.2970 0.0227
0.0616 0.0868 0.0868 0.2324 0.2324 0.1749 0.1663 0.1459
free energy = -0.390142530770E+02 energy without entropy= -0.387015147361E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 20) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.6515603E-04 (-0.1953044E-04)
number of electron 63.9999956 magnetization
augmentation part -0.5458648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5129
2.5268 1.2692 1.2692 0.7959 0.7959 0.6433 0.2964 0.2964 0.3821 0.2843
0.0227 0.0616 0.0868 0.0868 0.2229 0.2195 0.1712 0.1676 0.1460
free energy = -0.390143182330E+02 energy without entropy= -0.387002856580E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 21) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.6146324E-05 (-0.1264684E-04)
number of electron 63.9999956 magnetization
augmentation part -0.5443553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5275
2.5897 1.4001 1.4001 0.8857 0.8857 0.5908 0.4538 0.2964 0.2964 0.3161
0.0227 0.0616 0.0868 0.0868 0.2761 0.2263 0.1459 0.1669 0.1731 0.1899
free energy = -0.390143243793E+02 energy without entropy= -0.387006141438E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 22) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.4836384E-04 (-0.1159826E-04)
number of electron 63.9999956 magnetization
augmentation part -0.5426282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5386
2.6479 1.7355 1.2851 0.9630 0.9630 0.5617 0.5617 0.2964 0.2964 0.3571
0.2881 0.0227 0.0616 0.0868 0.0868 0.2220 0.2220 0.1459 0.1709 0.1709
0.1653
free energy = -0.390143727432E+02 energy without entropy= -0.387013960160E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 23) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4305334E-04 (-0.1428044E-04)
number of electron 63.9999956 magnetization
augmentation part -0.5403502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
2.7091 1.6891 1.6891 0.9459 0.9459 0.6708 0.6708 0.4170 0.2964 0.2964
0.3309 0.2828 0.0227 0.0616 0.0868 0.0868 0.2176 0.2176 0.1459 0.1735
0.1667 0.1633
free energy = -0.390144157965E+02 energy without entropy= -0.387017862121E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 24) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.8634308E-04 (-0.4410530E-05)
number of electron 63.9999956 magnetization
augmentation part -0.5388644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5875
2.7252 1.8670 1.8670 0.9706 0.9706 0.7707 0.7707 0.5070 0.5070 0.2964
0.2964 0.3383 0.2815 0.0227 0.0616 0.0868 0.0868 0.2181 0.2181 0.1459
0.1728 0.1671 0.1632
free energy = -0.390145021396E+02 energy without entropy= -0.387021089061E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 25) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2155021E-04 (-0.2056080E-05)
number of electron 63.9999956 magnetization
augmentation part -0.5396361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
2.9621 2.3448 1.7989 1.0302 1.0302 0.8703 0.8703 0.5978 0.4862 0.4409
0.2964 0.2964 0.3359 0.2814 0.0227 0.0616 0.0868 0.0868 0.2180 0.2180
0.1459 0.1728 0.1671 0.1632
free energy = -0.390145236898E+02 energy without entropy= -0.387020016221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2936501E-04 (-0.1735329E-05)
number of electron 63.9999956 magnetization
augmentation part -0.5404571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6363
3.0966 2.6089 1.4697 1.4697 0.9139 0.8612 0.8612 0.6224 0.6224 0.4519
0.2964 0.2964 0.3772 0.3357 0.2814 0.0227 0.0616 0.0868 0.0868 0.2181
0.2181 0.1459 0.1729 0.1671 0.1632
free energy = -0.390145530548E+02 energy without entropy= -0.387018248827E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 27) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7119341E-05 (-0.4549313E-06)
number of electron 63.9999956 magnetization
augmentation part -0.5404571 magnetization
free energy = -0.390145601742E+02 energy without entropy= -0.387017693719E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.5278 2 -73.9570 3 -74.0587 4 -96.2855 5 -95.6181
6 -95.8813 7 -95.5557 8 -95.9295 9 -95.3557 10 -78.9501
11 -40.5286 12 -40.6363 13 -40.7942 14 -40.7711 15 -40.0308
16 -40.2376 17 -40.5300 18 -40.8983 19 -40.5896 20 -40.3523
21 -41.0151 22 -40.9188 23 -40.7328 24 -40.7600 25 -41.0736
26 -40.5585 27 -41.0164 28 -40.5697 29 -40.8458
E-fermi : -4.8319 XC(G=0): -3.1700 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7186 2.00000
2 -16.8972 2.00000
3 -16.3149 2.00000
4 -16.2785 2.00000
5 -12.3667 2.00000
6 -12.0780 2.00000
7 -11.7071 2.00000
8 -11.5936 2.00000
9 -11.3949 2.00000
10 -10.9134 2.00000
11 -7.5071 2.00000
12 -7.0091 2.00000
13 -6.8684 2.00000
14 -6.7709 2.00000
15 -6.3575 2.00000
16 -6.0782 2.00000
17 -5.8398 2.00000
18 -5.6065 2.00000
19 -5.4584 2.00009
20 -5.2995 2.00463
21 -5.2619 2.00956
22 -5.2026 2.02494
23 -5.0846 2.07049
24 -5.0627 2.06921
25 -5.0014 2.00240
26 -4.9872 1.96751
27 -4.9546 1.85178
28 -4.9170 1.65242
29 -4.9065 1.58477
30 -4.8915 1.47993
31 -4.8765 1.36697
32 -4.8508 1.15887
33 -4.8253 0.94338
34 -4.8042 0.76731
35 -4.7789 0.56806
36 -4.7682 0.49002
37 -4.7445 0.33229
38 -4.7165 0.18114
39 -4.6368 -0.04479
40 -4.5743 -0.06978
41 -4.5309 -0.05484
42 -4.3667 -0.00485
43 -4.3456 -0.00312
44 -4.2949 -0.00097
45 -4.2420 -0.00025
46 -4.1543 -0.00002
47 -3.9866 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7185 2.00000
2 -16.8971 2.00000
3 -16.3149 2.00000
4 -16.2784 2.00000
5 -12.3667 2.00000
6 -12.0780 2.00000
7 -11.7071 2.00000
8 -11.5936 2.00000
9 -11.3949 2.00000
10 -10.9134 2.00000
11 -7.5072 2.00000
12 -7.0089 2.00000
13 -6.8705 2.00000
14 -6.7680 2.00000
15 -6.3579 2.00000
16 -6.0815 2.00000
17 -5.8444 2.00000
18 -5.6089 2.00000
19 -5.4516 2.00011
20 -5.2868 2.00597
21 -5.2387 2.01432
22 -5.2223 2.01863
23 -5.1347 2.05408
24 -5.0506 2.06458
25 -4.9956 1.98917
26 -4.9769 1.93630
27 -4.9261 1.70737
28 -4.9075 1.59161
29 -4.8921 1.48425
30 -4.8831 1.41760
31 -4.8549 1.19243
32 -4.8487 1.14155
33 -4.8307 0.98921
34 -4.8144 0.85238
35 -4.7812 0.58549
36 -4.7670 0.48131
37 -4.7411 0.31236
38 -4.7013 0.11505
39 -4.6490 -0.02778
40 -4.6254 -0.05642
41 -4.5481 -0.06209
42 -4.4009 -0.00938
43 -4.3513 -0.00353
44 -4.2851 -0.00076
45 -4.2396 -0.00023
46 -4.1260 -0.00001
47 -3.9881 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7185 2.00000
2 -16.8972 2.00000
3 -16.3149 2.00000
4 -16.2784 2.00000
5 -12.3666 2.00000
6 -12.0780 2.00000
7 -11.7071 2.00000
8 -11.5936 2.00000
9 -11.3949 2.00000
10 -10.9134 2.00000
11 -7.5070 2.00000
12 -7.0088 2.00000
13 -6.8682 2.00000
14 -6.7709 2.00000
15 -6.3580 2.00000
16 -6.0774 2.00000
17 -5.8395 2.00000
18 -5.6065 2.00000
19 -5.4573 2.00009
20 -5.2970 2.00488
21 -5.2588 2.01011
22 -5.1906 2.02937
23 -5.0813 2.07077
24 -5.0631 2.06930
25 -5.0398 2.05748
26 -4.9963 1.99075
27 -4.9451 1.80834
28 -4.9142 1.63524
29 -4.9028 1.56015
30 -4.8891 1.46273
31 -4.8835 1.42076
32 -4.8477 1.13248
33 -4.8321 1.00115
34 -4.8034 0.76099
35 -4.7777 0.55890
36 -4.7503 0.36887
37 -4.7352 0.27808
38 -4.7136 0.16768
39 -4.6325 -0.04969
40 -4.5803 -0.07059
41 -4.5306 -0.05471
42 -4.3684 -0.00503
43 -4.3470 -0.00322
44 -4.2987 -0.00107
45 -4.2419 -0.00025
46 -4.1543 -0.00002
47 -4.0150 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7184 2.00000
2 -16.8971 2.00000
3 -16.3149 2.00000
4 -16.2784 2.00000
5 -12.3666 2.00000
6 -12.0780 2.00000
7 -11.7071 2.00000
8 -11.5936 2.00000
9 -11.3949 2.00000
10 -10.9134 2.00000
11 -7.5072 2.00000
12 -7.0086 2.00000
13 -6.8703 2.00000
14 -6.7680 2.00000
15 -6.3583 2.00000
16 -6.0807 2.00000
17 -5.8441 2.00000
18 -5.6091 2.00000
19 -5.4500 2.00011
20 -5.2855 2.00613
21 -5.2339 2.01549
22 -5.2125 2.02161
23 -5.1101 2.06420
24 -5.0797 2.07086
25 -5.0475 2.06285
26 -4.9387 1.77637
27 -4.9293 1.72535
28 -4.9085 1.59832
29 -4.9009 1.54659
30 -4.8840 1.42475
31 -4.8714 1.32695
32 -4.8367 1.04052
33 -4.8233 0.92655
34 -4.8100 0.81549
35 -4.7772 0.55517
36 -4.7676 0.48521
37 -4.7285 0.24133
38 -4.7036 0.12407
39 -4.6401 -0.04070
40 -4.6283 -0.05382
41 -4.5518 -0.06350
42 -4.4012 -0.00943
43 -4.3529 -0.00365
44 -4.2887 -0.00083
45 -4.2396 -0.00023
46 -4.1240 -0.00001
47 -4.0030 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.887 16.675 0.000 -0.000 0.000 0.003 -0.005 0.002
16.675 20.026 0.000 -0.000 0.001 0.004 -0.007 0.003
0.000 0.000 -7.311 -0.007 -0.000 -10.131 -0.011 -0.000
-0.000 -0.000 -0.007 -7.307 -0.006 -0.011 -10.125 -0.010
0.000 0.001 -0.000 -0.006 -7.308 -0.000 -0.010 -10.126
0.003 0.004 -10.131 -0.011 -0.000 -13.391 -0.017 -0.000
-0.005 -0.007 -0.011 -10.125 -0.010 -0.017 -13.381 -0.015
0.002 0.003 -0.000 -0.010 -10.126 -0.000 -0.015 -13.384
total augmentation occupancy for first ion, spin component: 1
3.231 -0.727 -0.256 0.448 -0.154 0.053 -0.084 0.033
-0.727 0.314 0.267 -0.489 0.157 -0.038 0.063 -0.024
-0.256 0.267 1.194 -0.251 0.085 -0.068 0.069 -0.034
0.448 -0.489 -0.251 1.411 -0.174 0.070 -0.137 0.042
-0.154 0.157 0.085 -0.174 1.179 -0.034 0.042 -0.052
0.053 -0.038 -0.068 0.070 -0.034 0.007 -0.010 0.004
-0.084 0.063 0.069 -0.137 0.042 -0.010 0.016 -0.006
0.033 -0.024 -0.034 0.042 -0.052 0.004 -0.006 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -251.11923 81.24448 -326.24609 -12.79828 -69.56463 -10.51110
Hartree 337.18127 644.20810 276.34510 -13.63391 -51.78098 -2.90005
E(xc) -194.89333 -194.82941 -194.76119 0.09908 -0.10071 -0.02191
Local -720.38639 -1356.85450 -575.64910 24.67232 120.02132 13.40775
n-local 167.05713 168.11815 161.47146 -0.56624 1.35631 -1.72514
augment -33.77147 -33.89332 -32.50425 -0.15327 -0.09521 0.44749
Kinetic 663.95514 658.18514 658.82722 1.72897 0.25876 0.95754
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.5075889 -28.3520720 -27.0475623 -0.6513260 0.0948567 -0.3454194
in kB -19.6619713 -21.0301143 -20.0624959 -0.4831203 0.0703599 -0.2562144
external PRESSURE = -20.2515272 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.357E+01 -.686E+01 0.188E+02 0.683E+00 0.136E+02 -.317E+02 -.495E+01 -.874E+01 0.172E+02 0.564E-03 -.673E-04 -.474E-03
0.172E+02 0.133E+02 -.232E+02 -.167E+02 -.136E+02 0.242E+02 -.730E+00 0.637E+00 -.148E+01 0.266E-02 -.145E-02 -.362E-02
-.149E+02 -.128E+02 0.850E+01 0.142E+02 0.137E+02 -.826E+01 0.125E+01 -.151E+01 -.507E+00 -.466E-02 -.285E-03 0.145E-02
-.882E+00 -.807E+01 -.223E+02 0.101E+01 0.851E+01 0.235E+02 -.514E+00 -.581E+00 -.198E+01 0.183E-02 -.664E-03 -.165E-02
-.140E+02 0.853E+01 0.126E+02 0.103E+02 -.104E+02 -.112E+02 0.388E+01 0.200E+01 -.150E+01 -.418E-02 0.307E-02 -.584E-04
-.258E+02 -.540E+01 -.156E+02 0.278E+02 0.677E+01 0.163E+02 -.333E+01 -.217E+01 -.106E+01 -.275E-02 0.186E-02 -.859E-03
-.194E+02 0.379E+01 -.302E+02 0.183E+02 -.499E+01 0.325E+02 0.137E+01 0.180E+01 -.310E+01 -.345E-02 0.154E-02 -.220E-02
0.262E+02 0.486E+01 0.444E+01 -.293E+02 -.839E+01 -.286E+01 0.393E+01 0.528E+01 -.234E+01 0.334E-02 0.406E-03 -.881E-03
0.253E+02 -.236E+02 0.184E+02 -.274E+02 0.251E+02 -.176E+02 0.287E+01 -.165E+01 -.112E+01 0.294E-02 -.749E-02 0.323E-02
-.983E+01 0.179E+02 0.206E+02 0.106E+02 -.182E+02 -.208E+02 -.105E+01 0.398E+00 0.321E+00 -.121E-02 -.190E-02 -.281E-02
-.450E+01 0.734E+01 0.113E+02 0.594E+01 -.100E+02 -.116E+02 -.151E+01 0.258E+01 0.366E+00 0.121E-02 -.509E-02 0.207E-02
-.308E+01 -.137E+01 0.249E+01 0.302E+01 0.132E+01 -.240E+01 0.291E-02 0.151E-01 -.474E-02 -.490E-03 -.775E-03 0.202E-03
-.169E+02 -.610E+01 0.152E+02 0.184E+02 0.706E+01 -.163E+02 -.185E+01 -.123E+01 0.151E+01 -.116E-02 0.102E-02 -.252E-04
0.874E+01 -.226E+01 -.983E+01 -.870E+01 0.151E+01 0.900E+01 0.726E-02 -.514E-01 -.184E+00 0.881E-03 0.118E-03 -.935E-03
-.159E+01 -.119E+00 -.606E+00 0.152E+01 0.113E+00 0.866E+00 -.230E-01 0.321E-01 0.812E-01 0.278E-03 -.379E-03 0.464E-03
-.918E+01 -.130E+01 0.376E+01 0.888E+01 0.141E+01 -.377E+01 -.980E-01 0.105E+00 0.164E-01 -.165E-02 -.136E-02 0.593E-03
-.365E+01 -.320E+00 -.397E+01 0.449E+01 0.661E+00 0.395E+01 0.968E-01 0.486E-03 0.277E-01 -.541E-03 -.436E-03 -.657E-03
0.287E+01 0.230E+01 -.401E+01 -.303E+01 -.197E+01 0.382E+01 -.264E-01 0.599E-01 -.164E-01 0.294E-04 -.615E-03 -.703E-03
0.681E+01 -.551E-01 0.369E+01 -.637E+01 0.136E+00 -.325E+01 0.652E-01 -.458E-01 0.153E+00 0.237E-02 0.133E-02 -.182E-02
0.286E+01 -.719E+01 -.531E+01 -.334E+01 0.700E+01 0.523E+01 -.303E+00 -.509E+00 -.234E+00 0.104E-02 0.413E-03 -.274E-03
-.137E+01 -.392E+01 0.117E+01 0.133E+01 0.342E+01 -.150E+01 0.386E-01 -.133E+00 -.380E-02 0.260E-03 0.596E-03 0.289E-04
0.259E+01 -.347E+01 0.112E+02 -.265E+01 0.303E+01 -.104E+02 -.589E-02 -.148E+00 0.301E+00 0.993E-03 0.829E-03 0.365E-05
0.147E+02 0.190E+02 -.329E+02 -.142E+02 -.181E+02 0.314E+02 0.921E+00 0.139E+01 -.206E+01 0.149E-02 0.190E-02 -.304E-02
0.804E+01 -.342E+01 -.735E+01 -.768E+01 0.290E+01 0.684E+01 0.818E-01 -.155E+00 -.886E-01 0.482E-03 0.128E-03 -.151E-03
0.123E+02 0.205E+01 0.457E+01 -.122E+02 -.196E+01 -.337E+01 0.154E-01 0.786E-01 0.149E+00 0.727E-03 0.425E-03 -.138E-02
-.294E+01 0.135E+01 -.433E+00 0.306E+01 -.178E+01 0.679E+00 -.122E-01 0.131E-01 0.401E-01 -.553E-03 -.387E-03 -.544E-03
-.481E+01 0.890E+00 -.281E+01 0.407E+01 -.737E+00 0.282E+01 -.113E+00 0.188E-01 0.107E-01 -.379E-03 -.517E-03 -.400E-03
0.344E+01 0.279E+01 0.996E+01 -.383E+01 -.213E+01 -.933E+01 -.775E-01 0.969E-01 0.185E+00 0.111E-02 0.185E-03 0.495E-03
-.178E+01 0.463E+01 0.728E+01 0.169E+01 -.405E+01 -.687E+01 -.252E-01 0.242E-01 0.388E-01 -.383E-03 0.616E-03 0.357E-03
-----------------------------------------------------------------------------------------------
0.813E-01 0.240E+01 -.466E+01 -.977E-14 -.355E-14 -.266E-14 -.752E-01 -.239E+01 0.468E+01 0.786E-03 -.699E-02 -.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.88612 11.62544 7.70215 -0.695304 -1.961665 4.226773
14.59801 7.62621 9.46679 -0.297651 0.328331 -0.433404
7.21343 4.91980 5.25102 0.603072 -0.623342 -0.266142
1.26849 3.79838 9.41214 -0.385426 -0.146582 -0.812213
3.87427 0.82638 5.78714 0.195303 0.093503 -0.123667
6.48805 1.44617 10.05685 -1.326579 -0.795373 -0.330176
3.26334 0.20898 10.02336 0.273353 0.600024 -0.801105
11.80247 0.97312 6.85682 0.923117 1.744541 -0.756078
0.47858 8.97682 3.96288 0.766155 -0.095235 -0.330118
1.94535 5.55227 4.65456 -0.296224 0.092275 0.125583
1.23106 7.64924 3.74776 -0.060611 -0.106246 0.008501
7.56935 7.88975 2.08593 -0.053239 -0.029903 0.077020
4.97925 1.53938 4.90060 -0.310956 -0.262772 0.418406
12.57214 10.84794 9.81260 0.043240 -0.803775 -1.016069
1.69285 9.68574 0.66404 -0.091016 0.025343 0.341953
4.11952 8.93100 4.06390 -0.401274 0.203672 0.008411
4.44400 6.61730 8.85303 0.939852 0.341253 0.008335
10.06700 9.10242 10.00667 -0.187422 0.384275 -0.203643
14.80388 3.86228 6.31679 0.509264 0.036744 0.587023
12.67661 2.74542 7.92121 -0.776825 -0.693716 -0.316673
10.09619 3.80015 5.55936 -0.006814 -0.631873 -0.336559
11.75654 2.20879 4.35771 -0.063661 -0.585866 1.153882
0.42076 10.92821 8.77174 1.421794 2.283356 -3.554085
12.28918 4.22464 9.35439 0.438326 -0.680222 -0.606512
13.21965 9.50696 8.09462 0.176149 0.165250 1.348586
7.56986 10.04464 8.88626 0.107816 -0.418880 0.285215
6.78390 7.62596 8.83018 -0.853895 0.171288 0.023031
12.87086 0.01655 4.14240 -0.474712 0.759769 0.824448
8.49862 2.30898 3.73403 -0.115832 0.605827 0.449276
-----------------------------------------------------------------------------------
total drift: 0.006908 0.004519 0.005679
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0145601742 eV
energy without entropy= -38.7017693719 energy(sigma->0) = -38.91029657
d Force =-0.2770443E+01[-0.244E+01,-0.310E+01] d Energy =-0.2760098E+01-0.103E-01
d Force = 0.2598873E+02[ 0.243E+02, 0.276E+02] d Ewald = 0.2593548E+02 0.533E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.321E+01 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 22.8159
eigenvalue spectrum of G is 85.8484 58.3942 10.4776 0.7795 0.5553 2.4965 1.1598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1168990E+00 (-0.3341980E+02)
number of electron 63.9999997 magnetization
augmentation part -0.5628837 magnetization
free energy = -0.391314520204E+02 energy without entropy= -0.388569667850E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1761174E+02 (-0.1054827E+02)
number of electron 63.9999990 magnetization
augmentation part 0.3446213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2562
0.2562
free energy = -0.567431961247E+02 energy without entropy= -0.567474094332E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) : 0.1096741E+02 (-0.2841826E+01)
number of electron 63.9999977 magnetization
augmentation part -1.0825159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2097
0.2991 0.1203
free energy = -0.457757895295E+02 energy without entropy= -0.458282686296E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.4025315E+01 (-0.7966464E+00)
number of electron 64.0000009 magnetization
augmentation part -0.8357867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2082
0.3795 0.1870 0.0582
free energy = -0.417504746371E+02 energy without entropy= -0.417034494284E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) : 0.7306130E+00 (-0.8742685E+00)
number of electron 63.9999989 magnetization
augmentation part -0.0166277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2388
0.5563 0.2332 0.1160 0.0497
free energy = -0.410198615987E+02 energy without entropy= -0.408161511803E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.7594313E+00 (-0.7068985E+00)
number of electron 63.9999970 magnetization
augmentation part -0.2688473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2087
0.5658 0.2621 0.1152 0.0502 0.0502
free energy = -0.417792929074E+02 energy without entropy= -0.416971655716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) : 0.1894732E+01 (-0.2173569E+00)
number of electron 63.9999988 magnetization
augmentation part -0.4447683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2014
0.4292 0.4292 0.1390 0.1107 0.0590 0.0416
free energy = -0.398845605041E+02 energy without entropy= -0.397310316524E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.1536372E+00 (-0.1015757E+00)
number of electron 63.9999978 magnetization
augmentation part -0.2848630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2154
0.4999 0.4999 0.1993 0.1264 0.0895 0.0524 0.0403
free energy = -0.397309233463E+02 energy without entropy= -0.395797691261E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.9681592E-01 (-0.1071288E+00)
number of electron 63.9999992 magnetization
augmentation part -0.4844207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2345
0.4967 0.4967 0.4523 0.1392 0.1303 0.0673 0.0536 0.0400
free energy = -0.396341074267E+02 energy without entropy= -0.394058940824E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3031537E-01 (-0.7714036E-01)
number of electron 63.9999987 magnetization
augmentation part -0.3317058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2404
0.5990 0.5990 0.4046 0.2027 0.1027 0.1027 0.0578 0.0548 0.0401
free energy = -0.396037920599E+02 energy without entropy= -0.393683115220E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) : 0.7895142E-01 (-0.2153430E-01)
number of electron 63.9999995 magnetization
augmentation part -0.4807805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3143
0.9631 0.9631 0.3808 0.2819 0.1844 0.1069 0.1069 0.0622 0.0536 0.0401
free energy = -0.395248406399E+02 energy without entropy= -0.392056088594E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2011681E-01 (-0.1146437E-01)
number of electron 63.9999992 magnetization
augmentation part -0.5175244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3574
1.2102 1.2102 0.3637 0.3637 0.2495 0.1649 0.1066 0.1066 0.0621 0.0536
0.0401
free energy = -0.395449574520E+02 energy without entropy= -0.392275636211E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) : 0.2068391E-01 (-0.1102094E-01)
number of electron 63.9999993 magnetization
augmentation part -0.5535230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3807
1.3493 1.3493 0.4336 0.4336 0.2450 0.2450 0.1438 0.1065 0.1065 0.0621
0.0536 0.0401
free energy = -0.395242735404E+02 energy without entropy= -0.391922529153E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.5438026E-02 (-0.5969563E-02)
number of electron 63.9999995 magnetization
augmentation part -0.5365460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3962
1.4163 1.4163 0.5094 0.5094 0.2978 0.2978 0.1860 0.1497 0.1062 0.1062
0.0401 0.0536 0.0621
free energy = -0.395188355140E+02 energy without entropy= -0.391805388553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2116219E-02 (-0.4661789E-02)
number of electron 63.9999992 magnetization
augmentation part -0.5042703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4163
1.9488 1.1029 0.5916 0.5916 0.3462 0.3462 0.2104 0.1779 0.1447 0.1063
0.1063 0.0401 0.0621 0.0536
free energy = -0.395209517327E+02 energy without entropy= -0.391992340070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1968954E-02 (-0.1805340E-02)
number of electron 63.9999992 magnetization
augmentation part -0.5066251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4379
2.0565 1.0830 0.7176 0.7176 0.4177 0.4177 0.2556 0.2166 0.1710 0.1463
0.1063 0.1063 0.0401 0.0621 0.0536
free energy = -0.395189827784E+02 energy without entropy= -0.391959410818E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3019385E-02 (-0.1163988E-02)
number of electron 63.9999992 magnetization
augmentation part -0.5052513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4410
2.0439 1.1602 0.7848 0.7848 0.4624 0.4624 0.2694 0.2312 0.0401 0.0536
0.0621 0.1063 0.1063 0.1456 0.1719 0.1719
free energy = -0.395220021632E+02 energy without entropy= -0.392005932540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1414939E-02 (-0.6517649E-03)
number of electron 63.9999992 magnetization
augmentation part -0.4950246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4589
2.1479 1.1243 0.9055 0.9055 0.5049 0.5049 0.3219 0.3219 0.1964 0.1964
0.0401 0.0536 0.0621 0.1063 0.1063 0.1466 0.1562
free energy = -0.395205872245E+02 energy without entropy= -0.392016799445E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5972525E-03 (-0.1396999E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5008712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4782
2.2147 1.0935 1.0935 1.1037 0.5448 0.5448 0.3578 0.3578 0.2278 0.2196
0.0401 0.0536 0.0621 0.1063 0.1063 0.1773 0.1462 0.1578
free energy = -0.395211844770E+02 energy without entropy= -0.392011314137E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 20) ---------------------------------------
eigenvalue-minimisations : 587
total energy-change (2. order) : 0.2516988E-03 (-0.5889593E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5022073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5072
2.0973 2.0973 0.9320 0.9320 0.5796 0.5353 0.5353 0.3534 0.3068 0.0401
0.0536 0.0621 0.1063 0.1063 0.2073 0.2073 0.1823 0.1463 0.1562
free energy = -0.395209327782E+02 energy without entropy= -0.392000970157E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 21) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.2031777E-03 (-0.8402418E-04)
number of electron 63.9999992 magnetization
augmentation part -0.4959600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5137
2.2773 1.9672 0.9912 0.9912 0.6124 0.6124 0.4800 0.4800 0.2996 0.2996
0.0401 0.0536 0.0621 0.1063 0.1063 0.2062 0.2062 0.1790 0.1462 0.1566
free energy = -0.395207296005E+02 energy without entropy= -0.392020204544E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 22) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3206529E-03 (-0.1687050E-04)
number of electron 63.9999992 magnetization
augmentation part -0.4990710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5361
2.3794 2.0113 1.0466 1.0466 0.8042 0.6593 0.5117 0.5117 0.4209 0.3042
0.3042 0.0401 0.0536 0.0621 0.1063 0.1063 0.2040 0.2040 0.1794 0.1463
0.1565
free energy = -0.395210502534E+02 energy without entropy= -0.392015487224E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 23) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4222594E-04 (-0.2198584E-04)
number of electron 63.9999992 magnetization
augmentation part -0.4945982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5582
2.5875 1.7064 1.7064 0.8736 0.8736 0.7719 0.5204 0.5204 0.4322 0.4322
0.2984 0.2984 0.0401 0.0536 0.0621 0.1063 0.1063 0.2039 0.2039 0.1794
0.1462 0.1565
free energy = -0.395210924794E+02 energy without entropy= -0.392033838297E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 24) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4027489E-04 (-0.8917573E-05)
number of electron 63.9999992 magnetization
augmentation part -0.4979393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5841
2.7514 2.1343 1.2178 1.2178 1.1255 0.6667 0.6667 0.4906 0.4906 0.4083
0.4083 0.2995 0.2995 0.0401 0.0536 0.0621 0.1063 0.1063 0.2039 0.2039
0.1794 0.1462 0.1565
free energy = -0.395211327543E+02 energy without entropy= -0.392022963388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 25) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) :-0.4041001E-04 (-0.1022860E-04)
number of electron 63.9999992 magnetization
augmentation part -0.4951472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
3.0209 2.0808 1.7548 1.1554 1.1554 0.7520 0.7520 0.5134 0.5134 0.4562
0.4292 0.3134 0.2961 0.2961 0.0401 0.0536 0.0621 0.1063 0.1063 0.2038
0.2038 0.1794 0.1462 0.1565
free energy = -0.395211731643E+02 energy without entropy= -0.392035247327E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 26) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.5787463E-05 (-0.3787125E-05)
number of electron 63.9999992 magnetization
augmentation part -0.4951472 magnetization
free energy = -0.395211789517E+02 energy without entropy= -0.392028449257E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.0914 2 -74.0032 3 -74.0688 4 -96.3313 5 -95.5833
6 -95.5445 7 -95.3367 8 -96.0553 9 -95.4047 10 -78.9784
11 -40.6038 12 -40.6678 13 -41.1596 14 -40.6598 15 -40.1080
16 -40.2611 17 -40.7549 18 -40.9611 19 -40.6884 20 -40.5606
21 -41.0631 22 -40.9665 23 -42.7652 24 -40.8996 25 -40.9672
26 -40.4467 27 -41.1198 28 -40.6339 29 -40.8418
E-fermi : -4.8557 XC(G=0): -3.1699 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7446 2.00000
2 -18.4046 2.00000
3 -16.3333 2.00000
4 -16.3100 2.00000
5 -12.5991 2.00000
6 -12.1477 2.00000
7 -11.7681 2.00000
8 -11.6381 2.00000
9 -11.4819 2.00000
10 -10.5740 2.00000
11 -7.8052 2.00000
12 -7.1336 2.00000
13 -7.0143 2.00000
14 -6.8874 2.00000
15 -6.3436 2.00000
16 -5.8470 2.00000
17 -5.7754 2.00000
18 -5.6137 2.00000
19 -5.4229 2.00045
20 -5.3612 2.00205
21 -5.3322 2.00385
22 -5.2011 2.03481
23 -5.0879 2.06953
24 -5.0793 2.06687
25 -5.0124 1.97123
26 -4.9909 1.90214
27 -4.9657 1.79263
28 -4.9388 1.63994
29 -4.9337 1.60737
30 -4.9136 1.46789
31 -4.9040 1.39581
32 -4.8768 1.17670
33 -4.8545 0.98979
34 -4.8160 0.67085
35 -4.8091 0.61665
36 -4.7912 0.48390
37 -4.7818 0.41898
38 -4.7324 0.14528
39 -4.6637 -0.04102
40 -4.6134 -0.07086
41 -4.5346 -0.04561
42 -4.3716 -0.00328
43 -4.3536 -0.00220
44 -4.2881 -0.00045
45 -4.2836 -0.00040
46 -4.2662 -0.00025
47 -4.2270 -0.00008
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7445 2.00000
2 -18.4045 2.00000
3 -16.3333 2.00000
4 -16.3099 2.00000
5 -12.5991 2.00000
6 -12.1477 2.00000
7 -11.7681 2.00000
8 -11.6381 2.00000
9 -11.4819 2.00000
10 -10.5740 2.00000
11 -7.8052 2.00000
12 -7.1334 2.00000
13 -7.0157 2.00000
14 -6.8854 2.00000
15 -6.3445 2.00000
16 -5.8587 2.00000
17 -5.7760 2.00000
18 -5.6147 2.00000
19 -5.4072 2.00068
20 -5.3404 2.00324
21 -5.3187 2.00509
22 -5.2263 2.02497
23 -5.1308 2.06529
24 -5.0524 2.04666
25 -5.0176 1.98482
26 -4.9954 1.91845
27 -4.9484 1.69835
28 -4.9322 1.59738
29 -4.9270 1.56272
30 -4.9183 1.50197
31 -4.8767 1.17644
32 -4.8712 1.13036
33 -4.8529 0.97556
34 -4.8202 0.70455
35 -4.8062 0.59468
36 -4.7964 0.52137
37 -4.7734 0.36414
38 -4.7131 0.07126
39 -4.6688 -0.03386
40 -4.6325 -0.06672
41 -4.5844 -0.06644
42 -4.4006 -0.00595
43 -4.3658 -0.00289
44 -4.2853 -0.00042
45 -4.2764 -0.00033
46 -4.2419 -0.00013
47 -4.2204 -0.00007
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7445 2.00000
2 -18.4045 2.00000
3 -16.3333 2.00000
4 -16.3099 2.00000
5 -12.5991 2.00000
6 -12.1477 2.00000
7 -11.7682 2.00000
8 -11.6381 2.00000
9 -11.4819 2.00000
10 -10.5740 2.00000
11 -7.8049 2.00000
12 -7.1333 2.00000
13 -7.0144 2.00000
14 -6.8872 2.00000
15 -6.3439 2.00000
16 -5.8467 2.00000
17 -5.7744 2.00000
18 -5.6140 2.00000
19 -5.4182 2.00051
20 -5.3613 2.00204
21 -5.3318 2.00389
22 -5.1867 2.04113
23 -5.0887 2.06972
24 -5.0788 2.06666
25 -5.0421 2.03303
26 -4.9948 1.91655
27 -4.9660 1.79391
28 -4.9378 1.63414
29 -4.9303 1.58510
30 -4.9189 1.50570
31 -4.9028 1.38607
32 -4.8700 1.12028
33 -4.8622 1.05417
34 -4.8240 0.73528
35 -4.8020 0.56256
36 -4.7817 0.41873
37 -4.7586 0.27594
38 -4.7350 0.15660
39 -4.6602 -0.04536
40 -4.6182 -0.07047
41 -4.5344 -0.04550
42 -4.3733 -0.00339
43 -4.3534 -0.00220
44 -4.2963 -0.00055
45 -4.2830 -0.00039
46 -4.2683 -0.00026
47 -4.2312 -0.00009
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7444 2.00000
2 -18.4045 2.00000
3 -16.3333 2.00000
4 -16.3099 2.00000
5 -12.5990 2.00000
6 -12.1477 2.00000
7 -11.7681 2.00000
8 -11.6381 2.00000
9 -11.4819 2.00000
10 -10.5740 2.00000
11 -7.8050 2.00000
12 -7.1332 2.00000
13 -7.0158 2.00000
14 -6.8852 2.00000
15 -6.3449 2.00000
16 -5.8586 2.00000
17 -5.7750 2.00000
18 -5.6153 2.00000
19 -5.4030 2.00076
20 -5.3439 2.00300
21 -5.3145 2.00553
22 -5.2145 2.02934
23 -5.1051 2.07077
24 -5.0781 2.06636
25 -5.0486 2.04207
26 -4.9831 1.87170
27 -4.9530 1.72502
28 -4.9359 1.62139
29 -4.9280 1.56930
30 -4.9190 1.50678
31 -4.9000 1.36474
32 -4.8620 1.05305
33 -4.8364 0.83746
34 -4.8108 0.63042
35 -4.8105 0.62804
36 -4.7941 0.50507
37 -4.7701 0.34333
38 -4.7058 0.04800
39 -4.6656 -0.03848
40 -4.6361 -0.06507
41 -4.5840 -0.06635
42 -4.4024 -0.00616
43 -4.3605 -0.00257
44 -4.2916 -0.00049
45 -4.2822 -0.00038
46 -4.2384 -0.00011
47 -4.2202 -0.00007
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.846 16.625 0.003 -0.005 0.002 0.011 -0.016 0.008
16.625 19.964 0.004 -0.006 0.003 0.013 -0.019 0.010
0.003 0.004 -7.245 -0.004 -0.002 -10.027 -0.005 -0.004
-0.005 -0.006 -0.004 -7.242 -0.004 -0.005 -10.023 -0.005
0.002 0.003 -0.002 -0.004 -7.245 -0.004 -0.005 -10.025
0.011 0.013 -10.027 -0.005 -0.004 -13.224 -0.007 -0.006
-0.016 -0.019 -0.005 -10.023 -0.005 -0.007 -13.218 -0.007
0.008 0.010 -0.004 -0.005 -10.025 -0.006 -0.007 -13.221
total augmentation occupancy for first ion, spin component: 1
4.522 -1.519 -0.589 0.854 -0.431 0.148 -0.210 0.108
-1.519 0.702 0.509 -0.753 0.378 -0.094 0.134 -0.069
-0.589 0.509 1.405 -0.498 0.220 -0.122 0.125 -0.065
0.854 -0.753 -0.498 1.760 -0.370 0.125 -0.211 0.089
-0.431 0.378 0.220 -0.370 1.267 -0.066 0.089 -0.085
0.148 -0.094 -0.122 0.125 -0.066 0.017 -0.022 0.011
-0.210 0.134 0.125 -0.211 0.089 -0.022 0.032 -0.016
0.108 -0.069 -0.065 0.089 -0.085 0.011 -0.016 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -249.92131 79.19280 -318.53496 -13.04891 -74.70441 -23.30725
Hartree 337.13087 641.16678 283.13944 -19.06268 -48.89265 -5.31523
E(xc) -196.08809 -195.98710 -196.02394 0.06237 -0.08178 -0.06077
Local -724.15836 -1351.55141 -586.03054 32.48033 119.78004 28.62078
n-local 166.15619 165.03184 157.63203 -0.60419 1.64284 -1.80720
augment -33.88651 -33.55499 -32.00502 -0.20232 -0.00873 0.63310
Kinetic 669.71430 665.10375 666.64036 1.82356 -0.57071 -0.54374
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.5836146 -25.1290321 -19.7133293 1.4481748 -2.8354014 -1.7803282
in kB -18.9766145 -18.6394285 -14.6223377 1.0741819 -2.1031555 -1.3205562
external PRESSURE = -17.4127936 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+02 -.202E+02 0.292E+02 0.208E+02 0.343E+02 -.504E+02 -.984E+01 -.129E+02 0.199E+02 -.207E-02 -.151E-02 0.594E-02
0.172E+02 0.104E+02 -.233E+02 -.170E+02 -.104E+02 0.244E+02 -.388E+00 0.148E+00 -.151E+01 0.205E-02 0.272E-02 0.126E-02
-.153E+02 -.125E+02 0.839E+01 0.147E+02 0.132E+02 -.823E+01 0.124E+01 -.127E+01 -.373E+00 -.143E-02 0.271E-02 0.650E-03
-.125E+01 -.636E+01 -.213E+02 0.108E+01 0.661E+01 0.223E+02 -.812E-01 -.325E+00 -.158E+01 -.128E-02 -.393E-02 0.124E-02
-.934E+01 0.108E+02 0.945E+01 0.607E+01 -.126E+02 -.811E+01 0.288E+01 0.140E+01 -.948E+00 -.696E-02 -.287E-02 0.319E-02
-.298E+02 -.639E+01 -.144E+02 0.321E+02 0.819E+01 0.150E+02 -.396E+01 -.283E+01 -.849E+00 -.563E-02 -.132E-02 0.545E-03
-.116E+02 0.638E+01 -.258E+02 0.973E+01 -.757E+01 0.274E+02 0.291E+01 0.204E+01 -.212E+01 -.836E-02 -.137E-02 -.256E-02
0.270E+02 0.392E+01 0.508E+01 -.298E+02 -.699E+01 -.366E+01 0.364E+01 0.443E+01 -.211E+01 0.856E-02 -.238E-02 0.231E-02
0.252E+02 -.237E+02 0.184E+02 -.273E+02 0.253E+02 -.178E+02 0.277E+01 -.159E+01 -.873E+00 -.496E-03 0.462E-02 0.181E-02
-.958E+01 0.179E+02 0.202E+02 0.104E+02 -.181E+02 -.205E+02 -.118E+01 0.235E+00 0.437E+00 -.193E-02 -.323E-02 -.110E-02
-.491E+01 0.743E+01 0.114E+02 0.647E+01 -.102E+02 -.118E+02 -.155E+01 0.261E+01 0.398E+00 -.327E-03 0.122E-02 -.104E-02
-.313E+01 -.134E+01 0.249E+01 0.307E+01 0.129E+01 -.241E+01 0.171E-02 0.137E-01 -.438E-02 -.306E-03 -.166E-03 -.703E-03
-.177E+02 -.662E+01 0.152E+02 0.202E+02 0.819E+01 -.170E+02 -.214E+01 -.140E+01 0.167E+01 -.112E-02 -.542E-03 -.273E-03
0.763E+01 -.119E+01 -.922E+01 -.779E+01 0.719E+00 0.876E+01 -.244E-01 0.686E-02 -.105E+00 0.207E-02 -.397E-03 -.129E-02
-.139E+01 -.185E+00 -.576E+00 0.133E+01 0.171E+00 0.824E+00 -.188E-01 0.262E-01 0.847E-01 0.165E-03 0.342E-03 -.114E-02
-.899E+01 -.132E+01 0.362E+01 0.871E+01 0.143E+01 -.363E+01 -.952E-01 0.104E+00 0.159E-01 -.186E-03 0.780E-03 -.166E-04
-.328E+01 -.513E+00 -.389E+01 0.437E+01 0.910E+00 0.386E+01 0.140E+00 0.113E-01 0.268E-01 -.522E-03 0.569E-03 0.878E-03
0.286E+01 0.258E+01 -.386E+01 -.295E+01 -.216E+01 0.368E+01 -.211E-01 0.607E-01 -.174E-01 0.374E-03 -.965E-03 -.557E-03
0.682E+01 0.390E+00 0.316E+01 -.641E+01 -.280E+00 -.292E+01 0.472E-01 -.478E-01 0.116E+00 -.334E-03 -.153E-02 0.141E-02
0.311E+01 -.634E+01 -.503E+01 -.355E+01 0.657E+01 0.522E+01 -.264E+00 -.382E+00 -.165E+00 0.207E-02 -.552E-03 0.803E-05
-.157E+01 -.358E+01 0.115E+01 0.145E+01 0.315E+01 -.151E+01 0.290E-01 -.118E+00 -.888E-02 0.153E-02 0.293E-03 0.331E-03
0.276E+01 -.328E+01 0.109E+02 -.279E+01 0.287E+01 -.101E+02 0.623E-02 -.133E+00 0.282E+00 0.134E-02 0.164E-03 0.323E-03
0.242E+02 0.313E+02 -.474E+02 -.281E+02 -.366E+02 0.547E+02 0.305E+01 0.419E+01 -.577E+01 0.500E-02 0.680E-02 -.905E-02
0.807E+01 -.432E+01 -.782E+01 -.771E+01 0.353E+01 0.710E+01 0.909E-01 -.230E+00 -.154E+00 0.127E-02 0.475E-03 0.930E-04
0.127E+02 0.318E+01 0.348E+01 -.124E+02 -.324E+01 -.277E+01 0.539E-01 0.438E-01 0.482E-01 0.213E-02 0.147E-02 0.276E-03
-.298E+01 0.270E+01 -.104E+00 0.312E+01 -.274E+01 0.391E+00 -.153E-01 0.741E-01 0.460E-01 -.532E-03 -.762E-03 0.393E-04
-.563E+01 -.345E+00 -.303E+01 0.457E+01 0.149E+00 0.304E+01 -.171E+00 -.443E-01 0.130E-01 0.151E-04 0.584E-03 0.583E-03
0.359E+01 0.272E+01 0.100E+02 -.398E+01 -.207E+01 -.939E+01 -.756E-01 0.100E+00 0.188E+00 0.143E-02 0.161E-04 0.101E-02
-.156E+01 0.428E+01 0.690E+01 0.154E+01 -.378E+01 -.652E+01 -.178E-01 0.150E-01 0.345E-01 -.710E-04 -.275E-03 -.309E-03
-----------------------------------------------------------------------------------------------
0.300E+01 0.576E+01 -.670E+01 0.666E-15 0.142E-13 0.266E-14 -.299E+01 -.575E+01 0.670E+01 -.355E-02 0.962E-03 0.384E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72799 11.50890 7.76105 0.856469 1.186589 -1.333077
14.66870 7.52073 9.50087 -0.191273 0.169589 -0.390194
7.19749 4.96273 5.27523 0.586573 -0.526656 -0.212429
1.33926 3.78902 9.48681 -0.245552 -0.073094 -0.599270
3.88566 0.83600 5.75354 -0.397052 -0.325427 0.390925
6.44100 1.40617 10.06881 -1.660912 -1.037560 -0.235671
3.52807 0.31936 10.20869 1.066499 0.847983 -0.502797
11.88850 0.97752 6.87747 0.860008 1.347665 -0.696639
0.46743 8.96871 3.97730 0.665032 0.017477 -0.262532
1.92904 5.53944 4.66393 -0.348607 0.032841 0.165110
1.22719 7.65783 3.75039 0.003455 -0.200059 -0.006279
7.56695 7.88954 2.08829 -0.056380 -0.030951 0.081433
4.95436 1.52278 4.92920 0.326284 0.159545 -0.130503
12.47021 11.00036 9.95959 -0.177802 -0.468047 -0.574488
1.70008 9.69764 0.63964 -0.073689 0.012360 0.331546
4.13518 8.93098 4.06541 -0.381398 0.211967 0.009300
4.43189 6.60264 8.85521 1.229198 0.408333 -0.001790
10.08041 9.12153 10.00840 -0.110846 0.477248 -0.195295
14.77446 3.86878 6.23295 0.456941 0.060628 0.361406
12.64891 2.77527 8.01720 -0.698803 -0.154330 0.026471
10.07355 3.82131 5.54367 -0.085786 -0.555242 -0.364303
11.73997 2.20953 4.31704 -0.025272 -0.544774 1.104042
0.33618 10.97254 8.51197 -0.807578 -1.054348 1.547724
12.28734 4.17825 9.31038 0.452038 -1.014842 -0.876485
13.24890 9.45682 7.89442 0.377309 -0.014501 0.761423
7.62777 10.23092 8.89895 0.119453 0.027418 0.332078
6.72252 7.46416 8.82384 -1.230112 -0.239318 0.024230
12.86150 -0.00506 4.14840 -0.462251 0.756695 0.837303
8.51889 2.26450 3.70827 -0.045945 0.522809 0.408762
-----------------------------------------------------------------------------------
total drift: 0.005295 0.009387 0.001397
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.5211789517 eV
energy without entropy= -39.2028449257 energy(sigma->0) = -39.41506761
d Force = 0.2448646E-01[-0.660E+00, 0.709E+00] d Energy = 0.5066188E+00-0.482E+00
d Force =-0.7619011E+01[-0.165E+02, 0.124E+01] d Ewald =-0.6857378E+01-0.762E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.153E+01 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 75.1985
eigenvalue spectrum of G is515.9171 61.0419 7.5740 7.5740 7.2633 0.8026 0.5127 0.9023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.6412894E+00 (-0.3683485E+02)
number of electron 63.9999982 magnetization
augmentation part -0.5629070 magnetization
free energy = -0.388798837251E+02 energy without entropy= -0.386548971045E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2532760E+02 (-0.8501302E+01)
number of electron 63.9999992 magnetization
augmentation part -1.1213583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3057
0.3057
free energy = -0.642074827652E+02 energy without entropy= -0.642500562726E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) : 0.7519641E+01 (-0.1000605E+02)
number of electron 63.9999938 magnetization
augmentation part 0.1339440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2798
0.3898 0.1698
free energy = -0.566878422068E+02 energy without entropy= -0.567194568751E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 467
total energy-change (2. order) : 0.1314817E+02 (-0.2098407E+01)
number of electron 63.9999948 magnetization
augmentation part -0.3126395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2190
0.3371 0.1945 0.1255
free energy = -0.435396703563E+02 energy without entropy= -0.435821215141E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2932934E+01 (-0.8167043E+00)
number of electron 63.9999938 magnetization
augmentation part 0.3865215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1959
0.3195 0.1950 0.1950 0.0740
free energy = -0.406067363899E+02 energy without entropy= -0.406418262697E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) : 0.9024716E+00 (-0.8088202E+00)
number of electron 63.9999970 magnetization
augmentation part -0.6497080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2508
0.4069 0.4069 0.2725 0.1172 0.0505
free energy = -0.397042647508E+02 energy without entropy= -0.396369747886E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.6755851E-02 (-0.4672491E+00)
number of electron 63.9999988 magnetization
augmentation part -1.1221873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2514
0.5096 0.5096 0.1604 0.1604 0.1200 0.0483
free energy = -0.396975089003E+02 energy without entropy= -0.396000209837E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1534724E+00 (-0.8540110E+00)
number of electron 63.9999995 magnetization
augmentation part -0.4518135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2224
0.4421 0.4421 0.2201 0.2201 0.0927 0.0927 0.0473
free energy = -0.398509812815E+02 energy without entropy= -0.399445463847E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.8594575E+00 (-0.1985763E+00)
number of electron 63.9999958 magnetization
augmentation part -0.3191430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2110
0.4019 0.4019 0.3439 0.1573 0.1573 0.1134 0.0471 0.0655
free energy = -0.389915238181E+02 energy without entropy= -0.388853572466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.1391331E+00 (-0.9160882E-01)
number of electron 63.9999969 magnetization
augmentation part -0.4404234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2237
0.4942 0.4942 0.2584 0.2584 0.1428 0.1428 0.1121 0.0469 0.0636
free energy = -0.388523907593E+02 energy without entropy= -0.385761167612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) : 0.1111640E+00 (-0.1503646E-01)
number of electron 63.9999968 magnetization
augmentation part -0.4983017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2978
0.8305 0.8305 0.3022 0.3022 0.1901 0.1511 0.1511 0.1102 0.0629 0.0469
free energy = -0.387412267668E+02 energy without entropy= -0.384527372181E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3117498E-01 (-0.2052500E-01)
number of electron 63.9999969 magnetization
augmentation part -0.5082053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3652
1.1829 1.1829 0.3507 0.3507 0.2184 0.2184 0.1469 0.1469 0.1089 0.0632
0.0469
free energy = -0.387100517902E+02 energy without entropy= -0.384279625372E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3037501E-01 (-0.2551656E-01)
number of electron 63.9999974 magnetization
augmentation part -0.6443454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4065
1.4251 1.4251 0.4248 0.4248 0.2442 0.2442 0.1493 0.1493 0.1731 0.1084
0.0469 0.0631
free energy = -0.387404267955E+02 energy without entropy= -0.384012475130E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8106624E-01 (-0.3975031E-01)
number of electron 63.9999979 magnetization
augmentation part -0.7193219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3807
1.4223 1.4223 0.4284 0.4284 0.2507 0.2507 0.1496 0.1496 0.1702 0.1082
0.0469 0.0631 0.0595
free energy = -0.388214930320E+02 energy without entropy= -0.385202930833E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) : 0.9277949E-01 (-0.5360918E-02)
number of electron 63.9999977 magnetization
augmentation part -0.6865771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4333
2.1351 1.1191 0.5455 0.5455 0.3131 0.3131 0.2040 0.2040 0.1481 0.1481
0.1715 0.1087 0.0469 0.0631
free energy = -0.387287135407E+02 energy without entropy= -0.384106028179E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9920227E-01 (-0.1461894E-01)
number of electron 63.9999983 magnetization
augmentation part -0.7100873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4403
2.2242 1.1028 0.6759 0.6759 0.3413 0.3413 0.2233 0.2233 0.1483 0.1483
0.1756 0.0469 0.0631 0.1071 0.1071
free energy = -0.388279158121E+02 energy without entropy= -0.385421163123E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) : 0.1314429E+00 (-0.2608737E-01)
number of electron 63.9999974 magnetization
augmentation part -0.5360093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4356
2.2483 1.1030 0.7027 0.7027 0.3707 0.3707 0.2423 0.2423 0.1486 0.1486
0.1725 0.1492 0.1492 0.0469 0.0631 0.1087
free energy = -0.386964728665E+02 energy without entropy= -0.384288378405E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1211072E-01 (-0.7177166E-02)
number of electron 63.9999976 magnetization
augmentation part -0.6002100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4581
2.4599 1.0396 0.8143 0.8143 0.4488 0.4488 0.2775 0.2775 0.1485 0.1485
0.1940 0.1940 0.1745 0.0469 0.0631 0.1088 0.1284
free energy = -0.387085835840E+02 energy without entropy= -0.384059952883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6042103E-02 (-0.1301027E-02)
number of electron 63.9999977 magnetization
augmentation part -0.5910190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4639
2.4589 1.0476 0.8823 0.8823 0.5185 0.5185 0.3076 0.3076 0.2233 0.2233
0.1485 0.1485 0.0469 0.0631 0.1088 0.1592 0.1524 0.1524
free energy = -0.387146256875E+02 energy without entropy= -0.384141315137E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 20) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.6087667E-03 (-0.3930407E-03)
number of electron 63.9999976 magnetization
augmentation part -0.5746418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4669
2.4147 1.0726 0.9656 0.9656 0.5638 0.5638 0.3276 0.3276 0.2409 0.2409
0.1485 0.1485 0.0469 0.0631 0.1800 0.1800 0.1780 0.1088 0.1347
free energy = -0.387140169208E+02 energy without entropy= -0.384184175414E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 21) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3474908E-02 (-0.3230524E-03)
number of electron 63.9999976 magnetization
augmentation part -0.5677465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4964
2.4012 1.2282 1.2282 1.0669 0.6301 0.6301 0.3832 0.3832 0.2743 0.2743
0.1485 0.1485 0.0469 0.0631 0.2173 0.2173 0.1088 0.1699 0.1699 0.1377
free energy = -0.387105420128E+02 energy without entropy= -0.384132846105E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.4463680E-03 (-0.2144352E-03)
number of electron 63.9999975 magnetization
augmentation part -0.5594464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5299
2.4529 1.5049 1.5049 1.0133 0.7117 0.7117 0.4641 0.4641 0.3098 0.3098
0.1485 0.1485 0.2464 0.2464 0.0469 0.0631 0.1088 0.1881 0.1732 0.1732
0.1371
free energy = -0.387100956447E+02 energy without entropy= -0.384149396612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 23) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3913008E-02 (-0.1131748E-02)
number of electron 63.9999975 magnetization
augmentation part -0.5642188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5261
2.4678 1.5904 1.5904 0.9972 0.7344 0.7344 0.4751 0.4751 0.3141 0.3141
0.2485 0.2485 0.1485 0.1485 0.0469 0.0631 0.1088 0.1936 0.1936 0.1720
0.1720 0.1372
free energy = -0.387061826371E+02 energy without entropy= -0.384007558983E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 24) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3323878E-02 (-0.1565744E-03)
number of electron 63.9999974 magnetization
augmentation part -0.5615829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5336
2.4597 1.6986 1.6986 0.9934 0.7578 0.7578 0.4921 0.4921 0.3410 0.3410
0.2846 0.2846 0.1485 0.1485 0.0469 0.0631 0.2423 0.2423 0.1088 0.1875
0.1730 0.1730 0.1371
free energy = -0.387095065153E+02 energy without entropy= -0.384039421173E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 25) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1099751E-02 (-0.4081410E-04)
number of electron 63.9999974 magnetization
augmentation part -0.5597340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5679
2.4762 1.9768 1.9768 0.9734 0.8236 0.8236 0.5924 0.5924 0.4294 0.4294
0.3104 0.3104 0.1485 0.1485 0.2506 0.2506 0.0469 0.0631 0.2238 0.1088
0.1908 0.1729 0.1729 0.1372
free energy = -0.387106062664E+02 energy without entropy= -0.384056267288E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 26) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2894987E-03 (-0.3897525E-03)
number of electron 63.9999974 magnetization
augmentation part -0.5390217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5664
2.4951 2.0223 2.0223 0.9540 0.8332 0.8332 0.6085 0.6085 0.4932 0.4932
0.3187 0.3187 0.1485 0.1485 0.0469 0.0631 0.2597 0.2597 0.1088 0.2277
0.2277 0.1371 0.1728 0.1728 0.1867
free energy = -0.387108957651E+02 energy without entropy= -0.384147542365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 27) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.2667147E-03 (-0.4605855E-04)
number of electron 63.9999974 magnetization
augmentation part -0.5447113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5835
2.6004 2.0876 2.0876 0.9029 0.9029 0.8595 0.7172 0.7172 0.5407 0.5407
0.3813 0.3201 0.3201 0.1485 0.1485 0.0469 0.0631 0.2713 0.2564 0.2564
0.1088 0.2230 0.1372 0.1729 0.1729 0.1885
free energy = -0.387106290504E+02 energy without entropy= -0.384118894274E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 28) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4617388E-05 (-0.1514812E-03)
number of electron 63.9999974 magnetization
augmentation part -0.5553677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5928
2.6416 2.2045 2.2045 0.9770 0.9770 0.7921 0.7203 0.7203 0.5496 0.5496
0.4473 0.3904 0.3179 0.3179 0.1485 0.1485 0.0469 0.0631 0.2568 0.2568
0.2657 0.1088 0.2292 0.1372 0.1729 0.1729 0.1887
free energy = -0.387106336678E+02 energy without entropy= -0.384064854936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 29) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2739977E-04 (-0.4818833E-04)
number of electron 63.9999974 magnetization
augmentation part -0.5480060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
2.6612 2.4459 2.4459 1.0991 1.0991 0.8421 0.7078 0.7078 0.5473 0.5473
0.4926 0.4926 0.3564 0.3179 0.3179 0.1485 0.1485 0.0469 0.0631 0.1088
0.2570 0.2570 0.2585 0.2276 0.1372 0.1729 0.1729 0.1887
free energy = -0.387106610676E+02 energy without entropy= -0.384092917089E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 30) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.5510335E-04 (-0.3313709E-05)
number of electron 63.9999974 magnetization
augmentation part -0.5491810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.6515 2.5591 2.5591 1.1324 1.1324 0.8841 0.7084 0.7084 0.6134 0.6134
0.5268 0.5268 0.3516 0.3516 0.3168 0.3168 0.1485 0.1485 0.0469 0.0631
0.1088 0.2565 0.2565 0.2547 0.2281 0.1372 0.1729 0.1729 0.1887
free energy = -0.387107161709E+02 energy without entropy= -0.384091998636E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 31) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4404260E-05 (-0.5990705E-05)
number of electron 63.9999974 magnetization
augmentation part -0.5491810 magnetization
free energy = -0.387107205752E+02 energy without entropy= -0.384102429150E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.6657 2 -74.0262 3 -74.0813 4 -96.3162 5 -95.6517
6 -95.7148 7 -95.4206 8 -96.0002 9 -95.3617 10 -78.9747
11 -40.5372 12 -40.6635 13 -40.7197 14 -40.6242 15 -40.0715
16 -40.2519 17 -40.5308 18 -40.9798 19 -40.6332 20 -40.5589
21 -41.0705 22 -40.9373 23 -40.6403 24 -40.8880 25 -40.9843
26 -40.4905 27 -41.0128 28 -40.6128 29 -40.8707
E-fermi : -4.8507 XC(G=0): -3.1693 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7407 2.00000
2 -16.6842 2.00000
3 -16.3343 2.00000
4 -16.3127 2.00000
5 -12.3185 2.00000
6 -12.0822 2.00000
7 -11.7475 2.00000
8 -11.6224 2.00000
9 -11.4576 2.00000
10 -10.7211 2.00000
11 -7.3597 2.00000
12 -7.0202 2.00000
13 -6.9653 2.00000
14 -6.8564 2.00000
15 -6.3873 2.00000
16 -5.8964 2.00000
17 -5.8021 2.00000
18 -5.6532 2.00000
19 -5.4390 2.00026
20 -5.3424 2.00279
21 -5.3061 2.00591
22 -5.2077 2.03004
23 -5.1136 2.06872
24 -5.0878 2.07042
25 -5.0222 2.00661
26 -4.9986 1.94585
27 -4.9692 1.83332
28 -4.9367 1.65847
29 -4.9266 1.59357
30 -4.9088 1.46909
31 -4.8940 1.35665
32 -4.8721 1.17992
33 -4.8508 1.00054
34 -4.8244 0.77919
35 -4.7981 0.57168
36 -4.7782 0.42855
37 -4.7637 0.33520
38 -4.7291 0.15286
39 -4.6497 -0.05126
40 -4.5866 -0.06843
41 -4.5376 -0.04932
42 -4.3561 -0.00261
43 -4.3355 -0.00164
44 -4.2757 -0.00037
45 -4.2590 -0.00023
46 -4.2022 -0.00005
47 -4.0551 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7406 2.00000
2 -16.6842 2.00000
3 -16.3343 2.00000
4 -16.3127 2.00000
5 -12.3185 2.00000
6 -12.0822 2.00000
7 -11.7474 2.00000
8 -11.6224 2.00000
9 -11.4575 2.00000
10 -10.7211 2.00000
11 -7.3599 2.00000
12 -7.0211 2.00000
13 -6.9651 2.00000
14 -6.8546 2.00000
15 -6.3882 2.00000
16 -5.9053 2.00000
17 -5.8057 2.00000
18 -5.6538 2.00000
19 -5.4248 2.00038
20 -5.3303 2.00361
21 -5.2751 2.01058
22 -5.2251 2.02364
23 -5.1661 2.04829
24 -5.0761 2.06755
25 -5.0126 1.98475
26 -4.9988 1.94635
27 -4.9575 1.77657
28 -4.9262 1.59096
29 -4.9198 1.54792
30 -4.9086 1.46769
31 -4.8776 1.22533
32 -4.8671 1.13824
33 -4.8487 0.98299
34 -4.8144 0.69828
35 -4.8046 0.62064
36 -4.7887 0.50181
37 -4.7566 0.29308
38 -4.7107 0.08026
39 -4.6580 -0.04185
40 -4.6112 -0.07068
41 -4.5693 -0.06303
42 -4.3916 -0.00550
43 -4.3530 -0.00244
44 -4.2702 -0.00032
45 -4.2580 -0.00023
46 -4.1636 -0.00001
47 -4.0561 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7405 2.00000
2 -16.6842 2.00000
3 -16.3343 2.00000
4 -16.3127 2.00000
5 -12.3185 2.00000
6 -12.0822 2.00000
7 -11.7475 2.00000
8 -11.6224 2.00000
9 -11.4576 2.00000
10 -10.7211 2.00000
11 -7.3597 2.00000
12 -7.0204 2.00000
13 -6.9649 2.00000
14 -6.8561 2.00000
15 -6.3875 2.00000
16 -5.8958 2.00000
17 -5.8012 2.00000
18 -5.6534 2.00000
19 -5.4374 2.00027
20 -5.3404 2.00291
21 -5.3034 2.00624
22 -5.1942 2.03561
23 -5.1090 2.06966
24 -5.0785 2.06838
25 -5.0744 2.06690
26 -5.0031 1.95937
27 -4.9658 1.81747
28 -4.9313 1.62438
29 -4.9259 1.58917
30 -4.9109 1.48455
31 -4.8977 1.38580
32 -4.8679 1.14508
33 -4.8557 1.04209
34 -4.8185 0.73109
35 -4.7901 0.51218
36 -4.7667 0.35373
37 -4.7553 0.28529
38 -4.7321 0.16627
39 -4.6454 -0.05534
40 -4.5911 -0.06941
41 -4.5375 -0.04927
42 -4.3578 -0.00271
43 -4.3349 -0.00162
44 -4.2832 -0.00045
45 -4.2587 -0.00023
46 -4.2022 -0.00005
47 -4.0665 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7405 2.00000
2 -16.6841 2.00000
3 -16.3343 2.00000
4 -16.3127 2.00000
5 -12.3185 2.00000
6 -12.0822 2.00000
7 -11.7475 2.00000
8 -11.6224 2.00000
9 -11.4575 2.00000
10 -10.7211 2.00000
11 -7.3599 2.00000
12 -7.0213 2.00000
13 -6.9648 2.00000
14 -6.8544 2.00000
15 -6.3884 2.00000
16 -5.9049 2.00000
17 -5.8050 2.00000
18 -5.6541 2.00000
19 -5.4232 2.00039
20 -5.3299 2.00364
21 -5.2745 2.01069
22 -5.2038 2.03161
23 -5.1427 2.05879
24 -5.1034 2.07048
25 -5.0725 2.06612
26 -4.9740 1.85442
27 -4.9499 1.73594
28 -4.9294 1.61212
29 -4.9239 1.57549
30 -4.9091 1.47139
31 -4.8937 1.35463
32 -4.8570 1.05311
33 -4.8306 0.83042
34 -4.8236 0.77286
35 -4.8000 0.58552
36 -4.7818 0.45357
37 -4.7522 0.26814
38 -4.7089 0.07411
39 -4.6521 -0.04880
40 -4.6140 -0.07037
41 -4.5709 -0.06362
42 -4.3923 -0.00558
43 -4.3517 -0.00237
44 -4.2773 -0.00039
45 -4.2584 -0.00023
46 -4.1619 -0.00001
47 -4.0533 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.902 16.694 -0.000 0.000 0.000 0.002 -0.004 0.002
16.694 20.049 0.000 0.000 0.000 0.003 -0.005 0.002
-0.000 0.000 -7.328 -0.006 -0.002 -10.158 -0.009 -0.002
0.000 0.000 -0.006 -7.325 -0.006 -0.009 -10.153 -0.009
0.000 0.000 -0.002 -0.006 -7.326 -0.002 -0.009 -10.156
0.002 0.003 -10.158 -0.009 -0.002 -13.434 -0.014 -0.004
-0.004 -0.005 -0.009 -10.153 -0.009 -0.014 -13.427 -0.013
0.002 0.002 -0.002 -0.009 -10.156 -0.004 -0.013 -13.430
total augmentation occupancy for first ion, spin component: 1
3.001 -0.574 -0.189 0.330 -0.117 0.035 -0.055 0.021
-0.574 0.228 0.214 -0.386 0.134 -0.027 0.044 -0.017
-0.189 0.214 1.156 -0.199 0.049 -0.055 0.058 -0.026
0.330 -0.386 -0.199 1.321 -0.141 0.058 -0.111 0.035
-0.117 0.134 0.049 -0.141 1.135 -0.027 0.035 -0.040
0.035 -0.027 -0.055 0.058 -0.027 0.005 -0.007 0.003
-0.055 0.044 0.058 -0.111 0.035 -0.007 0.012 -0.005
0.021 -0.017 -0.026 0.035 -0.040 0.003 -0.005 0.003
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -250.25491 79.72736 -329.41604 -15.50154 -66.14060 -11.17561
Hartree 335.83415 642.35079 275.54201 -15.36405 -50.44645 -4.25727
E(xc) -194.68420 -194.61847 -194.57107 0.10327 -0.11556 -0.02184
Local -720.95094 -1353.26719 -570.85727 29.17282 115.86158 16.59327
n-local 167.83919 168.62287 161.69602 -0.75398 0.71594 -1.91187
augment -33.87510 -33.87911 -32.38133 -0.09799 0.04252 0.51940
Kinetic 663.29483 657.04459 657.45386 1.68812 1.66922 0.27313
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.3276796 -28.5498690 -27.0645311 -0.7533446 1.5866557 0.0192102
in kB -20.2702725 -21.1768301 -20.0750825 -0.5587924 1.1768999 0.0142492
external PRESSURE = -20.5073950 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.422E+01 -.532E+01 0.140E+02 -.290E+00 0.111E+02 -.248E+02 -.493E+01 -.780E+01 0.147E+02 -.694E-02 -.530E-02 0.923E-02
0.174E+02 0.132E+02 -.237E+02 -.165E+02 -.142E+02 0.256E+02 -.149E+01 0.172E+01 -.258E+01 0.512E-02 0.300E-01 -.895E-02
-.147E+02 -.128E+02 0.838E+01 0.140E+02 0.137E+02 -.817E+01 0.133E+01 -.147E+01 -.474E+00 0.969E-02 -.252E-02 0.456E-02
-.933E+00 -.805E+01 -.224E+02 0.780E+00 0.859E+01 0.236E+02 -.927E-01 -.737E+00 -.195E+01 -.529E-02 -.263E-01 -.336E-02
-.148E+02 0.820E+01 0.129E+02 0.111E+02 -.102E+02 -.116E+02 0.411E+01 0.222E+01 -.162E+01 -.290E-01 -.224E-01 0.232E-01
-.286E+02 -.607E+01 -.154E+02 0.309E+02 0.760E+01 0.162E+02 -.382E+01 -.242E+01 -.104E+01 -.329E-02 -.724E-02 -.303E-02
-.149E+02 0.532E+01 -.282E+02 0.134E+02 -.663E+01 0.303E+02 0.238E+01 0.211E+01 -.263E+01 -.290E-01 -.983E-02 -.270E-01
0.269E+02 0.495E+01 0.435E+01 -.296E+02 -.815E+01 -.261E+01 0.351E+01 0.468E+01 -.264E+01 0.252E-01 -.124E-01 0.809E-02
0.249E+02 -.234E+02 0.190E+02 -.270E+02 0.250E+02 -.183E+02 0.291E+01 -.168E+01 -.104E+01 -.696E-02 0.326E-01 0.156E-01
-.991E+01 0.178E+02 0.207E+02 0.107E+02 -.181E+02 -.209E+02 -.111E+01 0.341E+00 0.356E+00 -.108E-01 0.318E-02 0.797E-02
-.449E+01 0.739E+01 0.114E+02 0.592E+01 -.101E+02 -.118E+02 -.149E+01 0.259E+01 0.366E+00 -.473E-02 0.145E-01 -.253E-02
-.309E+01 -.134E+01 0.250E+01 0.303E+01 0.130E+01 -.242E+01 0.258E-02 0.142E-01 -.439E-02 0.821E-03 0.200E-02 -.123E-02
-.168E+02 -.605E+01 0.149E+02 0.180E+02 0.687E+01 -.158E+02 -.178E+01 -.118E+01 0.144E+01 -.169E-02 -.457E-02 0.202E-02
0.769E+01 -.168E+01 -.887E+01 -.794E+01 0.118E+01 0.851E+01 -.366E-01 0.238E-02 -.947E-01 0.537E-02 0.238E-02 -.418E-02
-.152E+01 -.153E+00 -.332E+00 0.145E+01 0.131E+00 0.618E+00 -.233E-01 0.256E-01 0.886E-01 -.875E-03 0.287E-02 -.288E-02
-.922E+01 -.121E+01 0.376E+01 0.891E+01 0.131E+01 -.377E+01 -.100E+00 0.104E+00 0.163E-01 -.932E-03 0.562E-02 0.153E-02
-.353E+01 -.371E+00 -.398E+01 0.440E+01 0.720E+00 0.396E+01 0.100E+00 0.286E-02 0.278E-01 -.651E-03 0.247E-02 0.167E-02
0.313E+01 0.245E+01 -.391E+01 -.311E+01 -.202E+01 0.375E+01 -.519E-02 0.671E-01 -.161E-01 0.114E-02 0.212E-02 -.742E-03
0.690E+01 0.639E-01 0.340E+01 -.645E+01 0.373E-01 -.304E+01 0.564E-01 -.499E-01 0.141E+00 -.407E-02 -.903E-02 0.522E-02
0.319E+01 -.625E+01 -.500E+01 -.363E+01 0.648E+01 0.521E+01 -.269E+00 -.381E+00 -.153E+00 0.359E-02 -.577E-02 0.311E-03
-.153E+01 -.374E+01 0.115E+01 0.142E+01 0.327E+01 -.150E+01 0.314E-01 -.126E+00 -.781E-02 0.377E-02 -.229E-02 0.102E-02
0.281E+01 -.353E+01 0.114E+02 -.285E+01 0.309E+01 -.105E+02 0.324E-02 -.150E+00 0.315E+00 0.177E-02 -.240E-02 0.133E-02
0.121E+02 0.157E+02 -.291E+02 -.114E+02 -.145E+02 0.270E+02 0.653E+00 0.103E+01 -.150E+01 0.147E-01 0.248E-01 -.354E-01
0.807E+01 -.432E+01 -.806E+01 -.771E+01 0.355E+01 0.733E+01 0.950E-01 -.228E+00 -.156E+00 0.841E-03 -.284E-02 -.185E-03
0.133E+02 0.501E+00 0.498E+01 -.127E+02 -.106E+01 -.399E+01 0.929E-01 -.555E-01 0.105E+00 0.701E-02 0.107E-01 -.235E-02
-.318E+01 0.164E+01 -.387E+00 0.324E+01 -.201E+01 0.615E+00 -.209E-01 0.228E-01 0.382E-01 -.331E-03 0.192E-02 0.161E-03
-.497E+01 0.754E+00 -.283E+01 0.419E+01 -.647E+00 0.284E+01 -.118E+00 0.929E-02 0.117E-01 -.333E-03 0.234E-02 0.105E-02
0.350E+01 0.299E+01 0.103E+02 -.390E+01 -.232E+01 -.961E+01 -.824E-01 0.104E+00 0.203E+00 0.332E-02 -.106E-02 0.411E-02
-.169E+01 0.460E+01 0.724E+01 0.162E+01 -.402E+01 -.683E+01 -.199E-01 0.243E-01 0.401E-01 0.222E-02 -.310E-02 -.848E-03
-----------------------------------------------------------------------------------------------
0.124E+00 0.120E+01 -.196E+01 -.844E-14 0.195E-13 0.178E-14 -.973E-01 -.121E+01 0.195E+01 -.202E-01 0.205E-01 -.565E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.85028 11.64373 7.62465 -1.004539 -2.040718 3.971838
14.57670 7.65324 9.43249 -0.566715 0.743788 -0.758798
7.22286 4.92710 5.25772 0.624045 -0.606817 -0.252116
1.29583 3.79891 9.43045 -0.251056 -0.227339 -0.760956
3.86375 0.81450 5.78861 0.379489 0.198684 -0.260687
6.42217 1.39905 10.06253 -1.580205 -0.899399 -0.315884
3.39068 0.27563 10.06470 0.766812 0.789218 -0.615212
11.86052 0.98766 6.85088 0.836825 1.476171 -0.897028
0.48904 8.97776 3.96394 0.766665 -0.088937 -0.317365
1.92669 5.54592 4.66426 -0.319283 0.068637 0.143147
1.23160 7.64436 3.74834 -0.059693 -0.104245 0.016576
7.56654 7.88878 2.08941 -0.053465 -0.031255 0.079213
4.98734 1.54433 4.89697 -0.492665 -0.371796 0.558573
12.48131 10.95551 9.94094 -0.276685 -0.494984 -0.463525
1.69452 9.69067 0.66351 -0.093061 0.005588 0.372155
4.11644 8.93810 4.06526 -0.409832 0.206840 0.006605
4.45473 6.60869 8.85422 0.966260 0.353642 0.008153
10.09512 9.13165 10.00596 0.015401 0.493637 -0.178462
14.80377 3.86732 6.28783 0.494471 0.041925 0.502321
12.64994 2.78137 7.98175 -0.708818 -0.156614 0.056560
10.08042 3.79763 5.54115 -0.071430 -0.592080 -0.351679
11.74983 2.19667 4.36607 -0.031361 -0.589060 1.197379
0.35534 10.87843 8.78947 1.404381 2.298090 -3.579604
12.30360 4.16187 9.29903 0.457526 -1.008768 -0.894971
13.32258 9.36157 7.98079 0.633782 -0.601466 1.093791
7.56478 10.07039 8.89525 0.037466 -0.344069 0.267160
6.75978 7.61907 8.82956 -0.893069 0.117690 0.027250
12.85439 0.02774 4.16834 -0.484993 0.767099 0.893015
8.50881 2.30125 3.73284 -0.086256 0.596539 0.452551
-----------------------------------------------------------------------------------
total drift: 0.006028 0.011024 -0.012047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.7107205752 eV
energy without entropy= -38.4102429150 energy(sigma->0) = -38.61056136
d Force = 0.4335269E-01[-0.132E+01, 0.141E+01] d Energy =-0.8104584E+00 0.854E+00
d Force = 0.1233404E+02[ 0.160E+01, 0.231E+02] d Ewald = 0.1068014E+02 0.165E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.324E+01 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 89.9922
eigenvalue spectrum of G is613.0050125.2557 46.2026 10.3982 6.4131 6.4131 0.8047 0.4952 0.9421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1765711E+02 (-0.1580419E+03)
number of electron 63.9999990 magnetization
augmentation part -0.3248400 magnetization
free energy = -0.210536050708E+02 energy without entropy= -0.209777932664E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.6429048E+02 (-0.4099187E+02)
number of electron 64.0000017 magnetization
augmentation part -0.7980160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5036
0.5036
free energy = -0.853440887132E+02 energy without entropy= -0.853653339040E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) : 0.2166185E+02 (-0.2816972E+02)
number of electron 64.0000016 magnetization
augmentation part 0.1717749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3926
0.4785 0.3066
free energy = -0.636822384345E+02 energy without entropy= -0.637226309501E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.2311162E+02 (-0.4857196E+01)
number of electron 64.0000011 magnetization
augmentation part 0.2237771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3243
0.3543 0.3543 0.2642
free energy = -0.405706232717E+02 energy without entropy= -0.405357522229E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.4430046E+01 (-0.1604469E+01)
number of electron 63.9999984 magnetization
augmentation part -0.5567690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3480
0.5708 0.3391 0.3391 0.1431
free energy = -0.361405771243E+02 energy without entropy= -0.361697854637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4370124E+01 (-0.1777562E+01)
number of electron 64.0000012 magnetization
augmentation part -0.2530107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2975
0.4547 0.3958 0.3958 0.1465 0.0946
free energy = -0.405107012844E+02 energy without entropy= -0.405674157732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) : 0.2697892E+01 (-0.1019257E+01)
number of electron 64.0000010 magnetization
augmentation part -0.0248399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3040
0.5408 0.5408 0.3312 0.2089 0.1012 0.1012
free energy = -0.378128093785E+02 energy without entropy= -0.377488823682E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) : 0.5946247E+00 (-0.7172304E+00)
number of electron 64.0000005 magnetization
augmentation part -0.6808009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3086
0.6601 0.6601 0.2247 0.2247 0.1634 0.1634 0.0638
free energy = -0.372181847010E+02 energy without entropy= -0.371866297951E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) : 0.2175234E+01 (-0.3025382E+00)
number of electron 64.0000015 magnetization
augmentation part -0.1792951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3360
0.8358 0.8358 0.2649 0.2649 0.1924 0.1472 0.0735 0.0735
free energy = -0.350429503164E+02 energy without entropy= -0.349682424140E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) : 0.8942019E+00 (-0.1309939E+00)
number of electron 64.0000002 magnetization
augmentation part -0.7529206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3295
0.8832 0.8832 0.3142 0.3142 0.1945 0.1215 0.1215 0.0803 0.0526
free energy = -0.341487484216E+02 energy without entropy= -0.340383079584E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7899017E+00 (-0.8562502E+00)
number of electron 63.9999987 magnetization
augmentation part -0.5688620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3452
1.0466 1.0466 0.2680 0.2680 0.2702 0.1457 0.1457 0.0975 0.0975 0.0658
free energy = -0.349386501617E+02 energy without entropy= -0.348261025279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.4065462E+00 (-0.1316618E+00)
number of electron 63.9999981 magnetization
augmentation part -0.8336098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3532
1.1322 1.1322 0.3463 0.3463 0.1975 0.1975 0.1732 0.1239 0.0864 0.0864
0.0630
free energy = -0.345321039687E+02 energy without entropy= -0.342399540375E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.5295752E+00 (-0.2534426E+00)
number of electron 63.9999987 magnetization
augmentation part -0.6107067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3620
1.2031 1.2031 0.3735 0.3735 0.2443 0.2443 0.2096 0.1349 0.1349 0.0791
0.0791 0.0644
free energy = -0.340025287276E+02 energy without entropy= -0.339521046519E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3322042E-01 (-0.2085257E+00)
number of electron 63.9999986 magnetization
augmentation part -1.0631908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4026
1.4013 1.4013 0.5253 0.5253 0.2496 0.2496 0.2305 0.1525 0.1525 0.1239
0.0794 0.0794 0.0638
free energy = -0.340357491486E+02 energy without entropy= -0.338259212731E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1795769E+00 (-0.7428738E-01)
number of electron 63.9999983 magnetization
augmentation part -0.7751917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4040
1.4677 1.4677 0.5791 0.5791 0.2459 0.2459 0.2204 0.2204 0.1383 0.1383
0.1314 0.0791 0.0791 0.0639
free energy = -0.342153260402E+02 energy without entropy= -0.339551949999E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 16) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.7600476E+00 (-0.6522059E-01)
number of electron 63.9999993 magnetization
augmentation part -0.4453178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4126
1.5459 1.5459 0.6325 0.6325 0.2867 0.2867 0.2359 0.2359 0.1550 0.1550
0.1277 0.1277 0.0792 0.0792 0.0639
free energy = -0.334552784049E+02 energy without entropy= -0.332018804742E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1765995E+00 (-0.2021826E+00)
number of electron 63.9999999 magnetization
augmentation part -0.6915152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3897
1.5490 1.5490 0.6278 0.6278 0.2793 0.2793 0.2403 0.2403 0.1575 0.1575
0.1293 0.1293 0.0792 0.0792 0.0639 0.0455
free energy = -0.336318779070E+02 energy without entropy= -0.333340288776E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 18) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) : 0.1522902E+00 (-0.2202911E-01)
number of electron 63.9999998 magnetization
augmentation part -0.6186313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3788
1.5537 1.5537 0.6200 0.6200 0.2465 0.2465 0.2681 0.2681 0.1594 0.1594
0.1390 0.1390 0.1218 0.1218 0.0639 0.0793 0.0793
free energy = -0.334795877569E+02 energy without entropy= -0.331546934275E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.5296955E-01 (-0.1282509E-01)
number of electron 63.9999999 magnetization
augmentation part -0.4792885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3872
1.5718 1.5718 0.6119 0.6119 0.3948 0.3948 0.2308 0.2308 0.2554 0.2554
0.1443 0.1443 0.1234 0.1234 0.0794 0.0794 0.0639 0.0814
free energy = -0.334266182020E+02 energy without entropy= -0.330938794851E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 20) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3685244E-01 (-0.3408046E-01)
number of electron 63.9999999 magnetization
augmentation part -0.3234357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4163
1.6340 1.6340 0.6261 0.6261 0.6538 0.6538 0.3200 0.2373 0.2373 0.2183
0.2183 0.1484 0.1484 0.1212 0.1212 0.0639 0.0794 0.0794 0.0891
free energy = -0.333897657631E+02 energy without entropy= -0.330856072892E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 21) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2322794E-01 (-0.4327860E-01)
number of electron 63.9999996 magnetization
augmentation part -0.4969493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4184
2.0118 1.3726 0.6993 0.6993 0.5979 0.5979 0.3141 0.3141 0.2367 0.2367
0.2336 0.2068 0.1464 0.1464 0.1210 0.1210 0.0639 0.0794 0.0794 0.0897
free energy = -0.334129937064E+02 energy without entropy= -0.330633157702E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 22) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) : 0.1941299E-01 (-0.1715985E-01)
number of electron 63.9999998 magnetization
augmentation part -0.4349597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4275
2.1179 1.2435 0.8862 0.8862 0.5718 0.5718 0.3245 0.3245 0.3134 0.2357
0.2357 0.2443 0.1737 0.1465 0.1465 0.1221 0.1221 0.0639 0.0794 0.0794
0.0894
free energy = -0.333935807158E+02 energy without entropy= -0.330429995348E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 23) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.6759809E-01 (-0.3300449E-01)
number of electron 63.9999993 magnetization
augmentation part -0.5373137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4294
2.1458 1.2269 0.9164 0.9164 0.6141 0.6141 0.4214 0.4214 0.3036 0.2371
0.2371 0.2087 0.2087 0.1479 0.1479 0.1234 0.1217 0.1217 0.0639 0.0794
0.0794 0.0896
free energy = -0.334611788073E+02 energy without entropy= -0.331534822484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 24) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) : 0.5541037E-01 (-0.3932613E-02)
number of electron 63.9999994 magnetization
augmentation part -0.4761319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4455
2.1608 1.2522 1.0430 1.0430 0.6670 0.6670 0.4852 0.4852 0.2379 0.2379
0.2583 0.2583 0.2279 0.2279 0.1480 0.1480 0.1408 0.1234 0.1234 0.0639
0.0794 0.0794 0.0895
free energy = -0.334057684330E+02 energy without entropy= -0.330872601021E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 25) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1429650E-01 (-0.4253592E-02)
number of electron 63.9999995 magnetization
augmentation part -0.4170967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4700
2.1854 1.7556 0.9917 0.9917 0.6453 0.6453 0.6230 0.6230 0.3302 0.3302
0.2373 0.2373 0.2314 0.2314 0.2280 0.1483 0.1483 0.1371 0.1235 0.1235
0.0639 0.0794 0.0794 0.0895
free energy = -0.333914719368E+02 energy without entropy= -0.330717087850E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 26) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.9495450E-03 (-0.6191240E-02)
number of electron 63.9999997 magnetization
augmentation part -0.4298100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4652
2.1754 1.8971 0.9653 0.9653 0.6375 0.6375 0.6343 0.6343 0.3366 0.3366
0.2372 0.2372 0.2585 0.2585 0.2134 0.2134 0.1482 0.1482 0.0639 0.0794
0.0794 0.1360 0.1236 0.1236 0.0895
free energy = -0.333905223918E+02 energy without entropy= -0.330453184830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 27) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6861957E-02 (-0.3073977E-03)
number of electron 63.9999997 magnetization
augmentation part -0.4470007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4867
2.2638 1.7653 1.0534 1.0534 0.7051 0.7051 0.6614 0.6614 0.4870 0.4870
0.3291 0.3291 0.2372 0.2372 0.2361 0.2252 0.2252 0.1482 0.1482 0.1366
0.1235 0.1235 0.0639 0.0794 0.0794 0.0895
free energy = -0.333973843486E+02 energy without entropy= -0.330464371469E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 28) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.8060189E-03 (-0.2844990E-03)
number of electron 63.9999996 magnetization
augmentation part -0.4593645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5014
2.2921 1.8389 1.1701 1.1701 0.7250 0.7250 0.6752 0.6752 0.5519 0.5519
0.3958 0.2372 0.2372 0.3082 0.3023 0.2393 0.2249 0.2249 0.1482 0.1482
0.1366 0.1235 0.1235 0.0794 0.0794 0.0639 0.0895
free energy = -0.333965783297E+02 energy without entropy= -0.330455209162E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 29) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.8488350E-03 (-0.1168105E-03)
number of electron 63.9999996 magnetization
augmentation part -0.4606075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5273
2.6647 2.0187 1.1786 0.9909 0.9909 0.7288 0.7288 0.6675 0.6675 0.5018
0.5018 0.4019 0.2372 0.2372 0.3054 0.2575 0.2428 0.2248 0.2248 0.1482
0.1482 0.1366 0.1235 0.1235 0.0794 0.0794 0.0639 0.0895
free energy = -0.333974271647E+02 energy without entropy= -0.330470500072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 30) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1449220E-03 (-0.1556281E-03)
number of electron 63.9999997 magnetization
augmentation part -0.4434886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5455
2.9215 2.1509 1.1667 1.1202 1.1202 0.7379 0.7379 0.6661 0.6661 0.5280
0.5280 0.4457 0.3153 0.3153 0.2372 0.2372 0.2412 0.2412 0.2253 0.2253
0.1482 0.1482 0.1366 0.1235 0.1235 0.0794 0.0794 0.0639 0.0895
free energy = -0.333975720866E+02 energy without entropy= -0.330497697373E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 31) ---------------------------------------
eigenvalue-minimisations : 479
total energy-change (2. order) :-0.4635737E-03 (-0.1760369E-03)
number of electron 63.9999997 magnetization
augmentation part -0.4397626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5590
3.1072 2.1590 1.2876 1.2181 1.2181 0.7307 0.7307 0.6693 0.6693 0.5669
0.5669 0.4157 0.4157 0.2372 0.2372 0.3123 0.2954 0.2445 0.2445 0.2253
0.2253 0.1482 0.1482 0.1366 0.1235 0.1235 0.0794 0.0794 0.0639 0.0895
free energy = -0.333980356604E+02 energy without entropy= -0.330517618341E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 32) ---------------------------------------
eigenvalue-minimisations : 582
total energy-change (2. order) : 0.3211967E-03 (-0.1812352E-03)
number of electron 63.9999996 magnetization
augmentation part -0.4399423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5711
3.2778 2.1705 1.4603 1.2221 1.2221 0.7613 0.7613 0.6687 0.6687 0.5908
0.5908 0.4511 0.4511 0.3878 0.2372 0.2372 0.3109 0.3109 0.2252 0.2252
0.2400 0.2400 0.1482 0.1482 0.0639 0.0794 0.0794 0.1366 0.1235 0.1235
0.0895
free energy = -0.333977144637E+02 energy without entropy= -0.330541285743E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 33) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) : 0.2562425E-03 (-0.1014278E-03)
number of electron 63.9999996 magnetization
augmentation part -0.4467307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5822
3.1502 2.2065 1.9956 1.0881 1.0881 0.8071 0.7450 0.7450 0.6660 0.6660
0.5590 0.5590 0.4806 0.4806 0.3880 0.2372 0.2372 0.3037 0.3037 0.2252
0.2252 0.2408 0.2408 0.1482 0.1482 0.0639 0.0794 0.0794 0.1366 0.1235
0.1235 0.0895
free energy = -0.333974582212E+02 energy without entropy= -0.330511505119E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 34) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.3841734E-03 (-0.1317741E-03)
number of electron 63.9999996 magnetization
augmentation part -0.4556524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5892
3.2043 2.1598 2.1598 1.0989 1.0989 0.7528 0.7528 0.6637 0.6637 0.7422
0.6648 0.6648 0.5145 0.5145 0.3890 0.3890 0.2372 0.2372 0.3067 0.3067
0.2252 0.2252 0.2406 0.2406 0.1482 0.1482 0.0639 0.0794 0.0794 0.1366
0.1235 0.1235 0.0895
free energy = -0.333978423947E+02 energy without entropy= -0.330478498440E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 35) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1703827E-03 (-0.5409820E-04)
number of electron 63.9999996 magnetization
augmentation part -0.4494012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
3.3323 2.1829 2.1829 1.1461 1.1461 0.6681 0.6681 0.7432 0.7432 0.7678
0.7678 0.7663 0.5125 0.5125 0.4812 0.4090 0.4090 0.2372 0.2372 0.3059
0.3059 0.2252 0.2252 0.2406 0.2406 0.1482 0.1482 0.0639 0.0794 0.0794
0.1366 0.1235 0.1235 0.0895
free energy = -0.333976720119E+02 energy without entropy= -0.330502370830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 36) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8543325E-04 (-0.1234001E-04)
number of electron 63.9999996 magnetization
augmentation part -0.4480856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
3.7562 2.5722 2.1246 1.2754 1.1608 1.1608 0.6678 0.6678 0.7127 0.7127
0.6583 0.6583 0.5616 0.5616 0.5607 0.5607 0.3830 0.3830 0.2372 0.2372
0.3059 0.3059 0.2252 0.2252 0.2406 0.2406 0.1482 0.1482 0.0639 0.0794
0.0794 0.1366 0.1235 0.1235 0.0895
free energy = -0.333977574452E+02 energy without entropy= -0.330513973935E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 37) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1533253E-04 (-0.2421664E-05)
number of electron 63.9999996 magnetization
augmentation part -0.4480983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6569
4.0581 2.5624 1.9111 1.9111 1.1286 1.1286 0.9004 0.7315 0.7315 0.6675
0.6675 0.7077 0.7077 0.5212 0.5212 0.5060 0.5060 0.3849 0.3849 0.2372
0.2372 0.3057 0.3057 0.2252 0.2252 0.2406 0.2406 0.1482 0.1482 0.0639
0.0794 0.0794 0.1366 0.1235 0.1235 0.0895
free energy = -0.333977727777E+02 energy without entropy= -0.330512853867E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 38) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.3941800E-06 (-0.6075212E-05)
number of electron 63.9999996 magnetization
augmentation part -0.4480983 magnetization
free energy = -0.333977723835E+02 energy without entropy= -0.330505202695E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.9066 2 -73.9372 3 -73.9911 4 -96.2837 5 -95.6629
6 -95.9941 7 -95.8464 8 -96.2640 9 -95.6140 10 -78.9213
11 -40.5930 12 -40.6079 13 -40.9874 14 -40.9063 15 -40.0610
16 -40.3035 17 -40.5632 18 -40.8122 19 -40.7410 20 -40.2614
21 -40.9109 22 -41.0087 23 -48.5497 24 -40.6103 25 -41.1217
26 -40.4827 27 -40.9809 28 -40.5084 29 -40.6577
E-fermi : -4.8060 XC(G=0): -3.2221 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.1056 2.00000
2 -19.6838 2.00000
3 -16.2769 2.00000
4 -16.2616 2.00000
5 -12.5174 2.00000
6 -12.2227 2.00000
7 -11.6646 2.00000
8 -11.5811 2.00000
9 -11.4966 2.00000
10 -11.2379 2.00000
11 -7.7726 2.00000
12 -7.1426 2.00000
13 -6.9848 2.00000
14 -6.3552 2.00000
15 -6.1294 2.00000
16 -5.8578 2.00000
17 -5.5929 2.00000
18 -5.3499 2.00082
19 -5.2771 2.00432
20 -5.2495 2.00745
21 -5.2080 2.01548
22 -5.1890 2.02084
23 -5.0865 2.06336
24 -4.9756 2.00254
25 -4.9658 1.97944
26 -4.9348 1.87732
27 -4.9062 1.74117
28 -4.8979 1.69394
29 -4.8746 1.54463
30 -4.8623 1.45633
31 -4.8508 1.36900
32 -4.8229 1.14205
33 -4.7914 0.87688
34 -4.7774 0.76087
35 -4.7633 0.64744
36 -4.7520 0.56107
37 -4.7164 0.31952
38 -4.7000 0.22789
39 -4.6628 0.06940
40 -4.6323 -0.01114
41 -4.5745 -0.06941
42 -4.5174 -0.06018
43 -4.4460 -0.02885
44 -4.4315 -0.02361
45 -4.3629 -0.00750
46 -4.3545 -0.00638
47 -4.3046 -0.00224
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -20.1055 2.00000
2 -19.6837 2.00000
3 -16.2769 2.00000
4 -16.2616 2.00000
5 -12.5174 2.00000
6 -12.2226 2.00000
7 -11.6646 2.00000
8 -11.5811 2.00000
9 -11.4965 2.00000
10 -11.2379 2.00000
11 -7.7724 2.00000
12 -7.1426 2.00000
13 -6.9848 2.00000
14 -6.3576 2.00000
15 -6.1269 2.00000
16 -5.8582 2.00000
17 -5.6016 2.00000
18 -5.3485 2.00085
19 -5.2944 2.00299
20 -5.2568 2.00647
21 -5.2122 2.01446
22 -5.1549 2.03331
23 -5.0822 2.06490
24 -4.9804 2.01244
25 -4.9346 1.87657
26 -4.9254 1.83722
27 -4.9117 1.77062
28 -4.8837 1.60557
29 -4.8658 1.48146
30 -4.8505 1.36670
31 -4.8345 1.23854
32 -4.8255 1.16387
33 -4.8018 0.96406
34 -4.7823 0.80090
35 -4.7683 0.68736
36 -4.7373 0.45496
37 -4.7298 0.40373
38 -4.6940 0.19741
39 -4.6724 0.10344
40 -4.6620 0.06657
41 -4.6046 -0.05169
42 -4.5161 -0.05964
43 -4.4522 -0.03129
44 -4.4370 -0.02553
45 -4.3622 -0.00740
46 -4.3398 -0.00476
47 -4.3073 -0.00239
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.1055 2.00000
2 -19.6837 2.00000
3 -16.2769 2.00000
4 -16.2616 2.00000
5 -12.5174 2.00000
6 -12.2227 2.00000
7 -11.6646 2.00000
8 -11.5811 2.00000
9 -11.4965 2.00000
10 -11.2379 2.00000
11 -7.7722 2.00000
12 -7.1425 2.00000
13 -6.9846 2.00000
14 -6.3552 2.00000
15 -6.1314 2.00000
16 -5.8563 2.00000
17 -5.5927 2.00000
18 -5.3518 2.00078
19 -5.2606 2.00601
20 -5.2499 2.00739
21 -5.2078 2.01552
22 -5.1849 2.02214
23 -5.0948 2.06012
24 -5.0049 2.04909
25 -4.9556 1.95090
26 -4.9365 1.88415
27 -4.9055 1.73733
28 -4.8923 1.66025
29 -4.8798 1.57963
30 -4.8666 1.48721
31 -4.8530 1.38591
32 -4.8224 1.13834
33 -4.7941 0.89910
34 -4.7798 0.77991
35 -4.7566 0.59597
36 -4.7159 0.31676
37 -4.7118 0.29238
38 -4.6963 0.20899
39 -4.6649 0.07644
40 -4.6401 0.00546
41 -4.5774 -0.06862
42 -4.5255 -0.06335
43 -4.4499 -0.03039
44 -4.4306 -0.02328
45 -4.3623 -0.00741
46 -4.3557 -0.00653
47 -4.3099 -0.00253
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -20.1054 2.00000
2 -19.6836 2.00000
3 -16.2768 2.00000
4 -16.2616 2.00000
5 -12.5174 2.00000
6 -12.2226 2.00000
7 -11.6646 2.00000
8 -11.5811 2.00000
9 -11.4965 2.00000
10 -11.2379 2.00000
11 -7.7722 2.00000
12 -7.1424 2.00000
13 -6.9846 2.00000
14 -6.3576 2.00000
15 -6.1289 2.00000
16 -5.8567 2.00000
17 -5.6016 2.00000
18 -5.3507 2.00081
19 -5.2789 2.00416
20 -5.2569 2.00647
21 -5.2123 2.01444
22 -5.1559 2.03289
23 -5.0740 2.06743
24 -5.0144 2.05788
25 -4.9377 1.88919
26 -4.9160 1.79268
27 -4.8958 1.68178
28 -4.8836 1.60503
29 -4.8786 1.57165
30 -4.8517 1.37567
31 -4.8471 1.33970
32 -4.8207 1.12360
33 -4.7938 0.89681
34 -4.7788 0.77194
35 -4.7611 0.63017
36 -4.7385 0.46281
37 -4.7329 0.42437
38 -4.6945 0.20009
39 -4.6706 0.09688
40 -4.6479 0.02468
41 -4.6136 -0.04145
42 -4.5165 -0.05983
43 -4.4488 -0.02995
44 -4.4408 -0.02690
45 -4.3594 -0.00701
46 -4.3460 -0.00539
47 -4.3074 -0.00239
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.842 16.620 0.010 -0.016 0.007 0.024 -0.042 0.016
16.620 19.957 0.012 -0.020 0.008 0.030 -0.051 0.020
0.010 0.012 -7.197 0.023 -0.010 -9.949 0.038 -0.016
-0.016 -0.020 0.023 -7.223 0.014 0.038 -9.991 0.023
0.007 0.008 -0.010 0.014 -7.191 -0.016 0.023 -9.938
0.024 0.030 -9.949 0.038 -0.016 -13.096 0.061 -0.026
-0.042 -0.051 0.038 -9.991 0.023 0.061 -13.165 0.037
0.016 0.020 -0.016 0.023 -9.938 -0.026 0.037 -13.079
total augmentation occupancy for first ion, spin component: 1
6.197 -2.517 -0.658 1.144 -0.420 0.094 -0.162 0.061
-2.517 1.202 0.536 -0.947 0.336 -0.060 0.105 -0.040
-0.658 0.536 1.360 -0.437 0.167 -0.074 0.061 -0.029
1.144 -0.947 -0.437 1.853 -0.296 0.063 -0.150 0.038
-0.420 0.336 0.167 -0.296 1.215 -0.028 0.035 -0.059
0.094 -0.060 -0.074 0.063 -0.028 0.005 -0.007 0.003
-0.162 0.105 0.061 -0.150 0.035 -0.007 0.014 -0.004
0.061 -0.040 -0.029 0.038 -0.059 0.003 -0.004 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -273.01819 52.45086 -289.78510 -21.78013 -77.21274 -28.36267
Hartree 322.61589 618.12892 293.96999 -23.87126 -42.29778 -4.83935
E(xc) -196.40707 -196.14036 -196.35312 0.05712 -0.13124 -0.05635
Local -683.08812 -1302.92057 -615.56451 48.18170 108.62769 30.79159
n-local 163.98334 162.16765 154.71009 -0.46292 2.97052 -1.84672
augment -33.82771 -33.63301 -32.27538 -0.30307 -0.08926 0.81755
Kinetic 672.89278 671.45056 674.09961 0.87702 -0.78964 -2.13325
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.3797846 -23.0266817 -5.7291285 2.6984594 -8.9224616 -5.6291906
in kB -15.8584288 -17.0800127 -4.2495740 2.0015789 -6.6182249 -4.1754452
external PRESSURE = -12.3960051 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.159E+02 -.293E+02 0.519E+02 0.315E+02 0.535E+02 -.943E+02 -.749E+01 -.124E+02 0.230E+02 -.794E-03 0.132E-01 -.252E-02
0.170E+02 0.539E+01 -.208E+02 -.174E+02 -.405E+01 0.209E+02 0.696E+00 -.205E+01 -.140E+00 -.101E-02 0.176E-02 -.435E-02
-.182E+02 -.105E+02 0.805E+01 0.177E+02 0.109E+02 -.813E+01 0.945E+00 -.724E+00 0.231E-01 0.348E-02 -.308E-02 -.247E-02
-.261E+01 -.221E+01 -.191E+02 0.276E+01 0.188E+01 0.197E+02 -.439E+00 0.854E+00 -.100E+01 0.599E-02 -.217E-01 -.292E-02
-.931E+01 0.105E+02 0.773E+01 0.617E+01 -.121E+02 -.587E+01 0.316E+01 0.156E+01 -.187E+01 -.249E-02 -.296E-02 0.182E-02
-.181E+02 -.381E+01 -.137E+02 0.194E+02 0.524E+01 0.142E+02 -.207E+01 -.223E+01 -.724E+00 0.790E-03 -.238E-02 0.904E-03
-.196E+02 0.340E+01 -.259E+02 0.191E+02 -.358E+01 0.268E+02 0.383E+00 0.457E+00 -.133E+01 0.370E-03 0.327E-02 -.288E-02
0.263E+02 0.100E+01 0.446E+01 -.298E+02 -.288E+01 -.495E+01 0.498E+01 0.305E+01 0.629E+00 0.191E-02 0.596E-03 0.297E-03
0.270E+02 -.198E+02 0.164E+02 -.291E+02 0.216E+02 -.159E+02 0.280E+01 -.208E+01 -.716E+00 0.625E-03 0.777E-02 0.173E-02
-.843E+01 0.174E+02 0.191E+02 0.937E+01 -.175E+02 -.194E+02 -.131E+01 0.209E+00 0.384E+00 0.978E-03 -.449E-02 -.102E-02
-.633E+01 0.644E+01 0.110E+02 0.784E+01 -.860E+01 -.114E+02 -.172E+01 0.230E+01 0.473E+00 0.176E-03 0.196E-02 0.406E-03
-.313E+01 -.136E+01 0.249E+01 0.306E+01 0.133E+01 -.240E+01 0.871E-03 0.138E-01 -.480E-02 0.534E-04 0.902E-03 -.868E-03
-.172E+02 -.601E+01 0.146E+02 0.191E+02 0.719E+01 -.161E+02 -.200E+01 -.129E+01 0.157E+01 -.129E-03 -.136E-02 -.502E-04
0.769E+01 -.560E+00 -.107E+02 -.776E+01 0.168E+00 0.987E+01 -.284E-01 0.176E-01 -.181E+00 -.140E-02 0.336E-02 -.120E-02
-.128E+01 0.307E+00 -.228E+01 0.136E+01 -.121E+00 0.224E+01 0.116E-01 0.797E-01 0.254E-01 0.192E-02 0.340E-02 0.217E-02
-.825E+01 -.186E+01 0.349E+01 0.808E+01 0.196E+01 -.347E+01 -.680E-01 0.107E+00 0.143E-01 0.549E-03 0.133E-02 -.412E-03
-.518E+01 -.133E+01 -.366E+01 0.562E+01 0.139E+01 0.367E+01 0.326E-01 -.497E-01 0.381E-01 0.271E-02 -.457E-03 -.336E-04
0.245E+01 0.236E+01 -.390E+01 -.267E+01 -.212E+01 0.375E+01 -.269E-01 0.470E-01 -.131E-01 -.215E-02 0.140E-02 0.116E-03
0.661E+01 0.328E+00 0.325E+01 -.632E+01 -.233E+00 -.307E+01 0.360E-01 -.295E-01 0.865E-01 -.660E-03 -.303E-02 -.231E-03
0.283E+01 -.738E+01 -.375E+01 -.340E+01 0.662E+01 0.346E+01 -.257E+00 -.457E+00 -.152E+00 -.515E-03 -.199E-02 -.313E-03
-.149E+01 -.310E+01 0.107E+01 0.136E+01 0.281E+01 -.142E+01 0.137E-01 -.920E-01 -.595E-02 0.123E-02 -.207E-02 -.692E-04
0.208E+01 -.229E+01 0.809E+01 -.222E+01 0.199E+01 -.761E+01 -.195E-01 -.732E-01 0.126E+00 -.774E-03 -.108E-02 0.698E-03
0.248E+02 0.360E+02 -.627E+02 -.377E+02 -.553E+02 0.952E+02 0.496E+01 0.751E+01 -.127E+02 0.307E-02 0.895E-02 -.892E-02
0.777E+01 -.153E+01 -.536E+01 -.746E+01 0.137E+01 0.511E+01 0.470E-01 -.712E-01 -.217E-01 -.312E-02 -.415E-02 -.897E-03
0.108E+02 0.699E+01 0.223E+01 -.108E+02 -.627E+01 -.158E+01 -.215E-01 0.198E+00 0.445E-01 -.168E-02 0.558E-02 -.250E-02
-.194E+01 0.245E+01 -.158E+00 0.207E+01 -.247E+01 0.445E+00 -.252E-02 0.911E-01 0.425E-01 0.485E-03 0.611E-03 0.652E-03
-.401E+01 -.213E+00 -.320E+01 0.352E+01 0.267E+00 0.318E+01 -.694E-01 -.545E-02 0.124E-01 0.826E-03 0.974E-03 0.120E-02
0.448E+01 0.562E+00 0.812E+01 -.478E+01 -.753E-01 -.773E+01 -.377E-01 0.361E-01 0.101E+00 -.133E-03 0.558E-03 0.867E-03
-.134E+01 0.324E+01 0.570E+01 0.143E+01 -.295E+01 -.548E+01 -.129E-01 -.126E-01 0.125E-01 0.671E-03 -.140E-02 -.562E-03
-----------------------------------------------------------------------------------------------
-.254E+01 0.507E+01 -.764E+01 0.189E-13 0.226E-13 0.977E-14 0.252E+01 -.509E+01 0.767E+01 0.110E-01 0.545E-02 -.214E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.66424 11.41666 7.79594 8.126955 11.813833 -19.430859
14.83493 7.30001 9.71511 0.199998 -0.711352 -0.042960
7.05051 5.08691 5.32346 0.446048 -0.297231 -0.062056
1.37038 3.82429 9.62919 -0.284368 0.506754 -0.409214
3.88047 0.85414 5.74137 0.030131 -0.043464 -0.006187
6.87222 1.66359 10.12159 -0.789411 -0.804428 -0.237291
3.23571 0.09314 10.32987 -0.099091 0.278567 -0.435626
11.68638 0.70264 7.07341 1.414850 1.167883 0.143664
0.31013 8.95291 4.03763 0.716376 -0.312370 -0.179712
2.01788 5.53539 4.62080 -0.371648 0.045230 0.142532
1.22182 7.71577 3.75222 -0.201256 0.144686 0.055437
7.58091 7.89728 2.06796 -0.069880 -0.023797 0.088413
4.97527 1.54602 4.88280 -0.100348 -0.114853 0.148823
12.62755 10.99201 9.90028 -0.098279 -0.370320 -1.042117
1.71819 9.69707 0.55359 0.091662 0.269193 -0.013912
4.22907 8.87806 4.06293 -0.241743 0.205116 0.029603
4.18053 6.52691 8.85412 0.474940 0.013202 0.048511
10.03502 8.97823 10.04568 -0.247288 0.291126 -0.168251
14.66498 3.85365 6.15516 0.331340 0.063659 0.262487
12.80855 2.70917 7.92893 -0.829119 -1.210073 -0.438694
10.10805 3.94768 5.63635 -0.115136 -0.384474 -0.357702
11.74293 2.34295 4.04553 -0.163360 -0.374098 0.599074
0.41308 11.03793 8.43803 -7.920553 -11.760624 19.822655
12.17143 4.48822 9.58059 0.352358 -0.238845 -0.266888
12.97142 9.77228 7.79558 0.040593 0.932216 0.694015
7.65311 10.30273 8.83291 0.130224 0.068831 0.329159
6.95247 7.42097 8.81602 -0.565093 0.049591 -0.004414
12.97784 -0.18819 3.93079 -0.337853 0.523342 0.496499
8.52433 2.14048 3.60912 0.078949 0.272699 0.235010
-----------------------------------------------------------------------------------
total drift: -0.015252 -0.007978 0.005068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -33.3977723835 eV
energy without entropy= -33.0505202695 energy(sigma->0) = -33.28202168
d Force =-0.1155701E+02[-0.192E+02,-0.387E+01] d Energy =-0.5312948E+01-0.624E+01
d Force = 0.2537392E+01[-0.400E+02, 0.450E+02] d Ewald = 0.1040882E+02-0.787E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.575E+02 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 140.1447
eigenvalue spectrum of G is744.4494453.6088133.3196 47.9071 7.4082 7.4082 5.2029 0.8027 0.4761 0.8641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1172328E+01 (-0.7628151E+02)
number of electron 63.9999968 magnetization
augmentation part -0.5325589 magnetization
free energy = -0.345701004506E+02 energy without entropy= -0.343405023214E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4046228E+02 (-0.3315048E+02)
number of electron 64.0000005 magnetization
augmentation part -1.7719908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3397
0.3397
free energy = -0.750323843254E+02 energy without entropy= -0.750432832706E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) : 0.2653032E+02 (-0.2004030E+02)
number of electron 63.9999961 magnetization
augmentation part 0.4246834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3050
0.3050 0.3050
free energy = -0.485020615977E+02 energy without entropy= -0.483418471270E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.9516584E+01 (-0.6431835E+01)
number of electron 63.9999985 magnetization
augmentation part -0.0329821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2422
0.2868 0.2868 0.1530
free energy = -0.389854776519E+02 energy without entropy= -0.388969802572E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) : 0.4818227E+01 (-0.1198591E+01)
number of electron 63.9999971 magnetization
augmentation part -0.6582234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2914
0.4405 0.4405 0.1921 0.0923
free energy = -0.341672506100E+02 energy without entropy= -0.338388251255E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.5815268E+00 (-0.1066712E+01)
number of electron 63.9999971 magnetization
augmentation part -0.1387848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2676
0.4602 0.4602 0.2261 0.1040 0.0876
free energy = -0.335857238243E+02 energy without entropy= -0.334109906267E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.8771309E+00 (-0.3345671E+00)
number of electron 63.9999980 magnetization
augmentation part -0.7168835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2385
0.4481 0.4481 0.2249 0.1644 0.0942 0.0514
free energy = -0.327085929047E+02 energy without entropy= -0.324800847872E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.5246122E+00 (-0.6925621E+00)
number of electron 63.9999975 magnetization
augmentation part -0.6134726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2657
0.5085 0.5085 0.3811 0.2500 0.1012 0.0836 0.0273
free energy = -0.332332050651E+02 energy without entropy= -0.331412529468E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.4571557E+00 (-0.1982385E+00)
number of electron 63.9999971 magnetization
augmentation part -0.2279512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2563
0.5258 0.5258 0.3761 0.2106 0.2106 0.0868 0.0868 0.0280
free energy = -0.327760494103E+02 energy without entropy= -0.326027409072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1721554E+00 (-0.7967020E-01)
number of electron 63.9999975 magnetization
augmentation part -0.4545038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2935
0.6433 0.6433 0.4046 0.4046 0.2244 0.1212 0.0892 0.0825 0.0278
free energy = -0.326038940235E+02 energy without entropy= -0.323280176393E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3529707E-01 (-0.5647487E-01)
number of electron 63.9999978 magnetization
augmentation part -0.6424982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3331
0.8562 0.8562 0.4577 0.4577 0.2016 0.2016 0.0965 0.0965 0.0787 0.0278
free energy = -0.325685969508E+02 energy without entropy= -0.322438314296E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6451940E-01 (-0.1517470E+00)
number of electron 63.9999968 magnetization
augmentation part -0.3459944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3675
1.0990 1.0990 0.4776 0.4776 0.2483 0.2483 0.1212 0.0858 0.0858 0.0718
0.0278
free energy = -0.326331163544E+02 energy without entropy= -0.323850600042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.4395685E-01 (-0.5819585E-01)
number of electron 63.9999972 magnetization
augmentation part -0.3343220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3776
1.2110 1.2110 0.4638 0.4638 0.3287 0.2263 0.2263 0.1254 0.0868 0.0868
0.0734 0.0278
free energy = -0.325891595000E+02 energy without entropy= -0.322832018766E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8747328E-02 (-0.7465060E-01)
number of electron 63.9999970 magnetization
augmentation part -0.6742978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3876
1.3159 1.3159 0.4929 0.4929 0.3342 0.3342 0.2294 0.1390 0.0278 0.1108
0.0868 0.0868 0.0725
free energy = -0.325804121721E+02 energy without entropy= -0.321865345578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 15) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.3341710E-01 (-0.4979195E-01)
number of electron 63.9999972 magnetization
augmentation part -0.7996715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3600
1.3155 1.3155 0.4929 0.4929 0.3335 0.3335 0.2295 0.1390 0.1109 0.0868
0.0868 0.0725 0.0278 0.0028
free energy = -0.325469950694E+02 energy without entropy= -0.321508607083E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 16) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.4914169E-01 (-0.5380293E-02)
number of electron 63.9999974 magnetization
augmentation part -0.7267501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4299
1.8972 1.2897 0.6217 0.6217 0.4475 0.4475 0.2154 0.2154 0.1532 0.1532
0.0278 0.1126 0.0867 0.0867 0.0725
free energy = -0.324978533778E+02 energy without entropy= -0.321139669841E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3244500E+00 (-0.1210678E+00)
number of electron 63.9999966 magnetization
augmentation part -0.7266244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4067
1.7932 1.3801 0.6210 0.6210 0.4563 0.4563 0.2128 0.2128 0.1612 0.1612
0.0278 0.1128 0.0867 0.0867 0.0725 0.0452
free energy = -0.328223033347E+02 energy without entropy= -0.324817448115E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 18) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) : 0.2111074E+00 (-0.6843962E-02)
number of electron 63.9999967 magnetization
augmentation part -0.6764828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4435
2.3506 1.1024 0.7592 0.7592 0.4599 0.4599 0.2955 0.2955 0.2024 0.2024
0.1325 0.1325 0.0278 0.1143 0.0867 0.0867 0.0725
free energy = -0.326111959615E+02 energy without entropy= -0.322793299773E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1673176E+00 (-0.5104114E-01)
number of electron 63.9999967 magnetization
augmentation part -0.8759168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4250
2.3343 1.1206 0.7737 0.7737 0.4650 0.4650 0.3013 0.3013 0.2036 0.2036
0.1354 0.1354 0.0278 0.1140 0.0867 0.0867 0.0725 0.0495
free energy = -0.327785135602E+02 energy without entropy= -0.324273532574E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 20) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) : 0.9120489E-01 (-0.1406545E-02)
number of electron 63.9999968 magnetization
augmentation part -0.8346045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4151
2.3211 1.1280 0.7901 0.7901 0.4625 0.4625 0.3020 0.3020 0.1958 0.1958
0.1442 0.1442 0.1305 0.1305 0.0278 0.1145 0.0867 0.0867 0.0725
free energy = -0.326873086712E+02 energy without entropy= -0.323350179580E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 21) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8195319E-01 (-0.2526563E-02)
number of electron 63.9999968 magnetization
augmentation part -0.8136580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4424
2.3885 1.0796 0.8992 0.8992 0.5508 0.5508 0.4046 0.4046 0.2513 0.2513
0.2334 0.1818 0.0278 0.1263 0.1263 0.0725 0.0867 0.0867 0.1132 0.1132
free energy = -0.326053554772E+02 energy without entropy= -0.322392028581E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 22) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5843712E-01 (-0.2975335E-02)
number of electron 63.9999969 magnetization
augmentation part -0.8015313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4755
2.5146 1.2226 1.2226 1.0048 0.5745 0.5745 0.4899 0.4899 0.2752 0.2752
0.2162 0.2162 0.0278 0.0725 0.0867 0.0867 0.1198 0.1198 0.1147 0.1408
0.1408
free energy = -0.325469183550E+02 energy without entropy= -0.321678670267E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 23) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.7992582E-01 (-0.1258233E-01)
number of electron 63.9999972 magnetization
augmentation part -0.6356151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4840
2.5388 1.3511 1.3511 0.9744 0.5722 0.5722 0.5201 0.5201 0.3330 0.3330
0.2218 0.2218 0.2225 0.0278 0.1548 0.0725 0.0867 0.0867 0.1212 0.1212
0.1148 0.1291
free energy = -0.324669925337E+02 energy without entropy= -0.321013756004E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 24) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1445507E-01 (-0.3198434E-02)
number of electron 63.9999974 magnetization
augmentation part -0.5788955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4781
2.5322 1.3446 1.3446 0.9959 0.5990 0.5990 0.4775 0.4775 0.3819 0.3819
0.2551 0.2551 0.2204 0.2204 0.0278 0.0725 0.0867 0.0867 0.1483 0.1209
0.1209 0.1147 0.1317
free energy = -0.324814476026E+02 energy without entropy= -0.321203181491E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 25) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1816611E-01 (-0.7016127E-03)
number of electron 63.9999973 magnetization
augmentation part -0.6039004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4830
2.5197 1.3969 1.3969 1.0056 0.6351 0.6351 0.5167 0.5167 0.4278 0.4278
0.2753 0.2753 0.2200 0.2200 0.2096 0.0278 0.1535 0.0725 0.0867 0.0867
0.1211 0.1211 0.1148 0.1298
free energy = -0.324996137078E+02 energy without entropy= -0.321322767816E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 26) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1316613E-02 (-0.1370015E-03)
number of electron 63.9999973 magnetization
augmentation part -0.6119496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5016
2.5114 1.4904 1.4904 0.9967 0.7350 0.7350 0.5585 0.5585 0.4604 0.4604
0.3360 0.3360 0.2716 0.2433 0.2220 0.2220 0.0278 0.0725 0.0867 0.0867
0.1511 0.1210 0.1210 0.1147 0.1304
free energy = -0.325009303211E+02 energy without entropy= -0.321327965991E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 27) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3698122E-02 (-0.2235101E-03)
number of electron 63.9999973 magnetization
augmentation part -0.6176712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5368
2.5517 1.7570 1.7570 0.9444 0.9444 0.9255 0.5657 0.5657 0.5325 0.5325
0.3742 0.3742 0.2743 0.2743 0.2213 0.2213 0.2291 0.0278 0.0725 0.0867
0.0867 0.1513 0.1210 0.1210 0.1147 0.1304
free energy = -0.324972321988E+02 energy without entropy= -0.321272609375E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 28) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3288494E-02 (-0.4884086E-03)
number of electron 63.9999974 magnetization
augmentation part -0.5821269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5547
2.5756 2.0450 2.0450 0.9660 0.9660 0.9047 0.5669 0.5669 0.5180 0.5180
0.4157 0.4157 0.3231 0.3231 0.2213 0.2213 0.2362 0.2362 0.0278 0.0725
0.0867 0.0867 0.1513 0.1210 0.1210 0.1147 0.1304
free energy = -0.324939437045E+02 energy without entropy= -0.321316688186E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 29) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2153342E-02 (-0.1053526E-03)
number of electron 63.9999974 magnetization
augmentation part -0.5795893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5611
2.5887 2.1687 2.1687 1.0023 1.0023 0.8846 0.5713 0.5713 0.5304 0.5304
0.4688 0.4688 0.3293 0.3293 0.2565 0.2565 0.2215 0.2215 0.2277 0.0278
0.0725 0.0867 0.0867 0.1513 0.1210 0.1210 0.1147 0.1304
free energy = -0.324960970464E+02 energy without entropy= -0.321328856596E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 30) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4015725E-03 (-0.4782733E-04)
number of electron 63.9999974 magnetization
augmentation part -0.5740329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5822
2.5981 2.3387 2.3387 1.1021 1.1021 0.8694 0.6453 0.6453 0.5565 0.5565
0.4720 0.4720 0.3786 0.3786 0.3035 0.3035 0.2214 0.2214 0.2340 0.2340
0.0278 0.0725 0.0867 0.0867 0.1513 0.1210 0.1210 0.1147 0.1304
free energy = -0.324964986188E+02 energy without entropy= -0.321345688660E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 31) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.1671914E-03 (-0.5585964E-04)
number of electron 63.9999974 magnetization
augmentation part -0.5674828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
2.6610 2.6610 2.5936 1.2481 1.2481 0.8650 0.7453 0.7453 0.5598 0.5598
0.5020 0.5020 0.4373 0.4373 0.3267 0.3267 0.2214 0.2214 0.2562 0.2348
0.2348 0.0278 0.0725 0.0867 0.0867 0.1513 0.1210 0.1210 0.1304 0.1147
free energy = -0.324963314274E+02 energy without entropy= -0.321347929672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 32) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.3816367E-03 (-0.1496967E-04)
number of electron 63.9999974 magnetization
augmentation part -0.5703333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6289
2.8106 2.8106 2.6133 1.3319 1.3319 0.8562 0.7973 0.7973 0.5611 0.5611
0.5264 0.5264 0.4527 0.4527 0.3467 0.3467 0.2947 0.2214 0.2214 0.2569
0.2328 0.2328 0.0278 0.0725 0.0867 0.0867 0.1513 0.1210 0.1210 0.1304
0.1147
free energy = -0.324967130641E+02 energy without entropy= -0.321343413023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 33) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3290065E-03 (-0.3503235E-04)
number of electron 63.9999974 magnetization
augmentation part -0.5607471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6358
2.8732 2.8732 2.6052 1.4224 1.4224 0.8691 0.8352 0.8352 0.5621 0.5621
0.5502 0.5502 0.4665 0.4665 0.3838 0.3838 0.3094 0.3094 0.2214 0.2214
0.2440 0.2334 0.2334 0.0278 0.0725 0.0867 0.0867 0.1513 0.1210 0.1210
0.1147 0.1304
free energy = -0.324963840576E+02 energy without entropy= -0.321359231645E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 34) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1266700E-03 (-0.1494578E-04)
number of electron 63.9999974 magnetization
augmentation part -0.5591791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
3.0736 3.0736 2.6115 1.4679 1.4679 0.9152 0.8660 0.8660 0.5621 0.5621
0.5727 0.5727 0.4953 0.4953 0.4072 0.4072 0.3208 0.3208 0.2901 0.2214
0.2214 0.2406 0.2323 0.2323 0.0278 0.0725 0.0867 0.0867 0.1513 0.1210
0.1210 0.1147 0.1304
free energy = -0.324965107276E+02 energy without entropy= -0.321365621339E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 35) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1242190E-03 (-0.7808785E-05)
number of electron 63.9999974 magnetization
augmentation part -0.5602725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
3.0552 3.0552 2.6187 1.5507 1.5507 0.9228 0.9228 0.9351 0.6404 0.6404
0.5611 0.5611 0.5237 0.5237 0.4421 0.4421 0.3425 0.3425 0.2792 0.2792
0.2214 0.2214 0.2399 0.2354 0.2354 0.0278 0.0725 0.0867 0.0867 0.1513
0.1210 0.1210 0.1147 0.1304
free energy = -0.324966349465E+02 energy without entropy= -0.321365345437E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 36) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6571761E-04 (-0.5206033E-05)
number of electron 63.9999974 magnetization
augmentation part -0.5572883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
2.7132 2.6147 2.6147 2.0919 1.2194 1.2194 0.8687 0.8687 0.8053 0.5615
0.5615 0.5357 0.5357 0.5439 0.5439 0.4268 0.4268 0.3553 0.3553 0.0278
0.2965 0.2214 0.2214 0.2678 0.2387 0.2345 0.2345 0.0725 0.0867 0.0867
0.1210 0.1210 0.1513 0.1147 0.1304
free energy = -0.324965692289E+02 energy without entropy= -0.321371149840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 37) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2229293E-04 (-0.2360708E-05)
number of electron 63.9999974 magnetization
augmentation part -0.5555484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6489
2.7930 2.7930 2.6752 1.8287 1.2877 1.2877 0.8808 0.8808 0.8779 0.6475
0.6475 0.5613 0.5613 0.5060 0.5060 0.4626 0.4626 0.3667 0.3667 0.3244
0.0278 0.2893 0.2893 0.2214 0.2214 0.2402 0.2339 0.2339 0.0725 0.0867
0.0867 0.1210 0.1210 0.1513 0.1147 0.1304
free energy = -0.324965915219E+02 energy without entropy= -0.321376036678E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 38) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1369434E-04 (-0.1849461E-05)
number of electron 63.9999974 magnetization
augmentation part -0.5555493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6631
2.9523 2.9523 2.7378 1.6049 1.6049 1.1001 1.1001 1.1088 0.7643 0.7643
0.5613 0.5613 0.5621 0.5621 0.5250 0.5250 0.4169 0.4169 0.3788 0.3788
0.3293 0.0278 0.2814 0.2814 0.2214 0.2214 0.2394 0.2342 0.2342 0.0725
0.0867 0.0867 0.1210 0.1210 0.1513 0.1147 0.1304
free energy = -0.324966052162E+02 energy without entropy= -0.321375293984E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 39) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5971006E-06 (-0.9155795E-06)
number of electron 63.9999974 magnetization
augmentation part -0.5555493 magnetization
free energy = -0.324966046191E+02 energy without entropy= -0.321374383244E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.7190 2 -73.9022 3 -73.9527 4 -96.2294 5 -95.6147
6 -95.9924 7 -95.9503 8 -96.2791 9 -95.6270 10 -78.8768
11 -40.6467 12 -40.5663 13 -41.2655 14 -40.9586 15 -40.0233
16 -40.3048 17 -40.3557 18 -40.7532 19 -40.7131 20 -40.2805
21 -40.8655 22 -40.9584 23 -40.6592 24 -40.5441 25 -41.1880
26 -40.6136 27 -40.9633 28 -40.4319 29 -40.5862
E-fermi : -4.7740 XC(G=0): -3.2482 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6422 2.00000
2 -16.3602 2.00000
3 -16.2431 2.00000
4 -16.2297 2.00000
5 -12.6832 2.00000
6 -12.2630 2.00000
7 -11.6225 2.00000
8 -11.5687 2.00000
9 -11.4900 2.00000
10 -11.3418 2.00000
11 -7.2830 2.00000
12 -7.0107 2.00000
13 -6.8984 2.00000
14 -6.2646 2.00000
15 -6.0309 2.00000
16 -5.7311 2.00000
17 -5.6741 2.00000
18 -5.2852 2.00180
19 -5.2491 2.00397
20 -5.1424 2.02573
21 -5.1258 2.03213
22 -5.0839 2.05079
23 -5.0231 2.07078
24 -4.9577 2.02891
25 -4.9158 1.92586
26 -4.8914 1.82813
27 -4.8670 1.70066
28 -4.8573 1.64143
29 -4.8400 1.52598
30 -4.8336 1.48016
31 -4.8109 1.30610
32 -4.7878 1.11635
33 -4.7626 0.90350
34 -4.7469 0.77335
35 -4.7313 0.64740
36 -4.7168 0.53717
37 -4.6936 0.37663
38 -4.6756 0.26890
39 -4.6492 0.13915
40 -4.6281 0.06038
41 -4.5670 -0.05677
42 -4.5279 -0.07090
43 -4.4721 -0.05443
44 -4.4155 -0.02943
45 -4.3679 -0.01447
46 -4.3332 -0.00783
47 -4.2849 -0.00294
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6421 2.00000
2 -16.3601 2.00000
3 -16.2431 2.00000
4 -16.2297 2.00000
5 -12.6832 2.00000
6 -12.2630 2.00000
7 -11.6226 2.00000
8 -11.5687 2.00000
9 -11.4900 2.00000
10 -11.3418 2.00000
11 -7.2830 2.00000
12 -7.0107 2.00000
13 -6.8982 2.00000
14 -6.2682 2.00000
15 -6.0273 2.00000
16 -5.7312 2.00000
17 -5.6798 2.00000
18 -5.2980 2.00133
19 -5.2572 2.00334
20 -5.1430 2.02552
21 -5.1123 2.03785
22 -5.0579 2.06208
23 -5.0371 2.06868
24 -4.9522 2.01958
25 -4.8927 1.83430
26 -4.8820 1.78246
27 -4.8722 1.73029
28 -4.8465 1.57098
29 -4.8315 1.46521
30 -4.8114 1.31039
31 -4.8011 1.22729
32 -4.7892 1.12806
33 -4.7649 0.92278
34 -4.7444 0.75279
35 -4.7409 0.72410
36 -4.7043 0.44763
37 -4.6948 0.38468
38 -4.6832 0.31269
39 -4.6709 0.24302
40 -4.6410 0.10604
41 -4.5931 -0.02433
42 -4.5352 -0.07061
43 -4.4689 -0.05302
44 -4.4307 -0.03565
45 -4.3693 -0.01480
46 -4.3214 -0.00624
47 -4.2876 -0.00312
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6421 2.00000
2 -16.3601 2.00000
3 -16.2431 2.00000
4 -16.2297 2.00000
5 -12.6832 2.00000
6 -12.2630 2.00000
7 -11.6226 2.00000
8 -11.5687 2.00000
9 -11.4900 2.00000
10 -11.3418 2.00000
11 -7.2830 2.00000
12 -7.0108 2.00000
13 -6.8977 2.00000
14 -6.2649 2.00000
15 -6.0312 2.00000
16 -5.7311 2.00000
17 -5.6740 2.00000
18 -5.2775 2.00214
19 -5.2548 2.00351
20 -5.1388 2.02704
21 -5.1155 2.03646
22 -5.0859 2.04989
23 -5.0278 2.07035
24 -4.9758 2.05211
25 -4.9125 1.91461
26 -4.8893 1.81816
27 -4.8720 1.72933
28 -4.8562 1.63464
29 -4.8408 1.53216
30 -4.8337 1.48147
31 -4.8187 1.36794
32 -4.7889 1.12547
33 -4.7590 0.87338
34 -4.7447 0.75463
35 -4.7269 0.61344
36 -4.6908 0.35879
37 -4.6810 0.29920
38 -4.6707 0.24192
39 -4.6535 0.15788
40 -4.6339 0.07980
41 -4.5653 -0.05814
42 -4.5478 -0.06786
43 -4.4769 -0.05659
44 -4.4126 -0.02832
45 -4.3657 -0.01394
46 -4.3360 -0.00825
47 -4.2871 -0.00309
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6420 2.00000
2 -16.3601 2.00000
3 -16.2430 2.00000
4 -16.2297 2.00000
5 -12.6832 2.00000
6 -12.2630 2.00000
7 -11.6226 2.00000
8 -11.5687 2.00000
9 -11.4900 2.00000
10 -11.3418 2.00000
11 -7.2831 2.00000
12 -7.0108 2.00000
13 -6.8975 2.00000
14 -6.2684 2.00000
15 -6.0277 2.00000
16 -5.7312 2.00000
17 -5.6797 2.00000
18 -5.2912 2.00157
19 -5.2629 2.00296
20 -5.1315 2.02985
21 -5.1078 2.03984
22 -5.0645 2.05940
23 -5.0376 2.06856
24 -4.9706 2.04656
25 -4.8888 1.81581
26 -4.8814 1.77954
27 -4.8652 1.68992
28 -4.8454 1.56397
29 -4.8411 1.53423
30 -4.8167 1.35241
31 -4.8064 1.27032
32 -4.7816 1.06435
33 -4.7537 0.82955
34 -4.7449 0.75663
35 -4.7315 0.64920
36 -4.7064 0.46274
37 -4.6977 0.40329
38 -4.6859 0.32854
39 -4.6611 0.19324
40 -4.6360 0.08717
41 -4.6072 0.00348
42 -4.5358 -0.07055
43 -4.4701 -0.05356
44 -4.4282 -0.03459
45 -4.3655 -0.01390
46 -4.3310 -0.00752
47 -4.2851 -0.00295
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.907 16.700 -0.000 0.001 -0.000 0.001 -0.002 0.000
16.700 20.056 -0.000 0.001 0.000 0.001 -0.002 0.001
-0.000 -0.000 -7.331 -0.000 0.005 -10.165 -0.001 0.007
0.001 0.001 -0.000 -7.343 -0.006 -0.001 -10.182 -0.009
-0.000 0.000 0.005 -0.006 -7.329 0.007 -0.009 -10.160
0.001 0.001 -10.165 -0.001 0.007 -13.445 -0.001 0.011
-0.002 -0.002 -0.001 -10.182 -0.009 -0.001 -13.470 -0.014
0.000 0.001 0.007 -0.009 -10.160 0.011 -0.014 -13.438
total augmentation occupancy for first ion, spin component: 1
2.767 -0.419 -0.097 0.228 -0.020 0.014 -0.031 0.005
-0.419 0.146 0.125 -0.296 0.031 -0.013 0.030 -0.005
-0.097 0.125 1.129 -0.082 0.071 -0.031 0.036 -0.013
0.228 -0.296 -0.082 1.158 -0.090 0.036 -0.094 0.014
-0.020 0.031 0.071 -0.090 1.138 -0.013 0.014 -0.023
0.014 -0.013 -0.031 0.036 -0.013 0.002 -0.004 0.001
-0.031 0.030 0.036 -0.094 0.014 -0.004 0.009 -0.002
0.005 -0.005 -0.013 0.014 -0.023 0.001 -0.002 0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -281.79383 36.71602 -315.22609 -30.28482 -54.94721 -18.26871
Hartree 305.50793 602.08021 284.29427 -23.26369 -41.30990 -8.55976
E(xc) -194.08818 -193.78401 -193.97263 0.06932 -0.15169 0.02528
Local -656.14252 -1274.33746 -590.92647 52.31792 94.50293 31.58970
n-local 168.97239 167.99352 164.38940 -0.02034 0.52399 -3.67683
augment -34.02325 -33.91738 -32.85403 -0.18279 -0.04067 0.87262
Kinetic 665.31881 661.09910 655.34336 0.69716 3.15237 -2.29080
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7793672 -28.6807168 -23.4829071 -0.6672356 1.7298235 -0.3084979
in kB -15.4130700 -21.2738862 -17.4184173 -0.4949212 1.2830945 -0.2288279
external PRESSURE = -18.0351245 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.381E+01 -.420E+01 0.158E+02 -.268E+01 0.785E+01 -.241E+02 -.145E+01 -.520E+01 0.124E+02 0.378E-03 -.225E-02 0.151E-02
0.168E+02 0.566E+01 -.200E+02 -.172E+02 -.431E+01 0.201E+02 0.532E+00 -.205E+01 -.103E+00 0.419E-02 0.437E-02 -.434E-02
-.190E+02 -.101E+02 0.775E+01 0.185E+02 0.105E+02 -.789E+01 0.910E+00 -.678E+00 0.101E+00 -.421E-02 0.669E-03 0.975E-03
-.307E+01 -.186E+01 -.195E+02 0.312E+01 0.134E+01 0.202E+02 -.246E+00 0.109E+01 -.121E+01 -.112E-02 -.876E-03 -.347E-02
-.105E+02 0.107E+02 0.631E+01 0.788E+01 -.122E+02 -.440E+01 0.210E+01 0.111E+01 -.145E+01 -.892E-02 -.236E-02 0.314E-02
-.141E+02 -.307E+01 -.140E+02 0.149E+02 0.401E+01 0.144E+02 -.121E+01 -.143E+01 -.670E+00 -.214E-02 -.232E-03 -.951E-03
-.213E+02 0.240E+01 -.280E+02 0.220E+02 -.191E+01 0.285E+02 -.134E+01 -.500E+00 -.964E+00 -.815E-02 -.249E-02 -.698E-02
0.257E+02 0.798E+00 0.337E+01 -.292E+02 -.210E+01 -.413E+01 0.494E+01 0.217E+01 0.101E+01 0.804E-02 -.184E-02 -.329E-03
0.282E+02 -.181E+02 0.163E+02 -.303E+02 0.198E+02 -.158E+02 0.271E+01 -.187E+01 -.601E+00 0.254E-02 -.136E-05 0.556E-02
-.834E+01 0.168E+02 0.192E+02 0.927E+01 -.170E+02 -.195E+02 -.128E+01 0.244E+00 0.331E+00 -.304E-02 0.225E-02 0.264E-02
-.682E+01 0.651E+01 0.109E+02 0.850E+01 -.872E+01 -.114E+02 -.181E+01 0.228E+01 0.502E+00 0.398E-03 -.119E-02 0.146E-02
-.308E+01 -.138E+01 0.253E+01 0.301E+01 0.135E+01 -.243E+01 0.585E-03 0.144E-01 -.548E-02 -.355E-03 0.341E-05 0.269E-03
-.179E+02 -.633E+01 0.153E+02 0.205E+02 0.801E+01 -.174E+02 -.219E+01 -.141E+01 0.177E+01 -.138E-02 -.334E-04 0.336E-03
0.722E+01 -.824E+00 -.107E+02 -.736E+01 0.443E+00 0.978E+01 -.481E-01 0.146E-01 -.200E+00 0.224E-02 0.664E-04 -.120E-02
-.142E+01 0.620E+00 -.283E+01 0.154E+01 -.302E+00 0.260E+01 0.191E-01 0.107E+00 -.113E-01 -.468E-03 -.956E-04 -.474E-03
-.820E+01 -.194E+01 0.357E+01 0.805E+01 0.202E+01 -.356E+01 -.615E-01 0.106E+00 0.121E-01 -.170E-02 -.225E-03 0.912E-03
-.600E+01 -.161E+01 -.369E+01 0.606E+01 0.148E+01 0.373E+01 -.162E-01 -.737E-01 0.441E-01 -.143E-02 0.507E-03 -.690E-03
0.252E+01 0.213E+01 -.398E+01 -.269E+01 -.196E+01 0.387E+01 -.164E-01 0.447E-01 -.801E-02 0.925E-03 0.630E-04 -.356E-03
0.655E+01 -.175E+00 0.340E+01 -.634E+01 0.209E+00 -.315E+01 0.282E-01 -.313E-01 0.968E-01 0.138E-02 -.152E-03 -.103E-03
0.335E+01 -.674E+01 -.319E+01 -.388E+01 0.597E+01 0.288E+01 -.214E+00 -.377E+00 -.100E+00 0.180E-02 -.111E-02 -.511E-03
-.148E+01 -.291E+01 0.100E+01 0.133E+01 0.267E+01 -.135E+01 0.621E-02 -.815E-01 -.519E-02 0.754E-03 0.918E-04 0.171E-03
0.205E+01 -.208E+01 0.742E+01 -.223E+01 0.182E+01 -.703E+01 -.245E-01 -.610E-01 0.958E-01 0.121E-02 -.181E-03 0.493E-03
0.722E+01 0.105E+02 -.242E+02 -.674E+01 -.938E+01 0.217E+02 0.306E+00 0.509E+00 -.911E+00 0.174E-02 0.246E-02 -.646E-02
0.758E+01 -.732E+00 -.490E+01 -.730E+01 0.681E+00 0.473E+01 0.384E-01 -.502E-01 -.570E-02 0.120E-02 0.168E-03 -.406E-03
0.949E+01 0.671E+01 0.208E+01 -.954E+01 -.590E+01 -.138E+01 -.718E-01 0.220E+00 0.508E-01 0.304E-02 0.868E-03 -.474E-03
-.166E+01 0.121E+01 -.487E+00 0.172E+01 -.163E+01 0.701E+00 -.679E-02 0.311E-01 0.296E-01 -.515E-03 -.228E-03 -.645E-03
-.292E+01 0.861E+00 -.305E+01 0.278E+01 -.381E+00 0.302E+01 -.201E-01 0.586E-01 0.984E-02 -.873E-03 -.361E-04 -.438E-03
0.502E+01 -.358E-01 0.776E+01 -.529E+01 0.447E+00 -.744E+01 -.252E-01 0.164E-01 0.804E-01 0.139E-02 -.327E-03 0.112E-02
-.134E+01 0.305E+01 0.548E+01 0.145E+01 -.280E+01 -.529E+01 -.132E-01 -.190E-01 0.964E-02 0.332E-04 -.910E-04 0.343E-03
-----------------------------------------------------------------------------------------------
-.153E+01 0.581E+01 -.103E+02 0.333E-13 0.178E-13 0.160E-13 0.154E+01 -.581E+01 0.103E+02 -.305E-02 -.222E-02 -.890E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77456 11.59515 7.42447 -0.315259 -1.549471 4.040435
14.80375 7.34832 9.72331 0.147359 -0.697008 -0.044557
7.01122 5.10973 5.33078 0.426309 -0.265547 -0.033982
1.34770 3.85564 9.63741 -0.197896 0.567846 -0.464193
3.91399 0.87816 5.72275 -0.532748 -0.415003 0.468367
7.04993 1.76994 10.13629 -0.412116 -0.494001 -0.215728
2.97976 -0.04562 10.25202 -0.613555 -0.021854 -0.451464
11.58050 0.57302 7.13802 1.524907 0.864924 0.246498
0.27005 8.94058 4.05164 0.603500 -0.196675 -0.070907
2.05240 5.54021 4.60231 -0.350858 0.071050 0.128135
1.21514 7.74223 3.75438 -0.126113 0.066523 0.022578
7.58615 7.89997 2.06065 -0.074055 -0.020649 0.088816
4.95805 1.53979 4.87671 0.466134 0.268143 -0.350044
12.68875 10.96158 9.87638 -0.186959 -0.365830 -1.151209
1.72412 9.69541 0.53416 0.139329 0.424695 -0.235307
4.25318 8.86219 4.06202 -0.210643 0.191536 0.029082
4.07061 6.49094 8.85441 0.035492 -0.203834 0.084582
10.04001 8.92871 10.06165 -0.186275 0.217911 -0.127319
14.64342 3.84550 6.17228 0.241034 0.003054 0.344055
12.87933 2.69503 7.87056 -0.735940 -1.150396 -0.403559
10.12500 3.98488 5.67329 -0.137990 -0.325297 -0.350725
11.75181 2.39100 3.96901 -0.198261 -0.322110 0.492521
0.42744 10.87737 8.92218 0.788983 1.614253 -3.448987
12.13664 4.60506 9.68240 0.321023 -0.100981 -0.176026
12.94453 9.78662 7.82968 -0.116201 1.037578 0.746629
7.60003 10.18259 8.79900 0.057419 -0.397202 0.243104
7.10760 7.55669 8.81763 -0.164649 0.538643 -0.017503
13.02286 -0.24034 3.85385 -0.289866 0.427505 0.407097
8.52084 2.11855 3.58773 0.097895 0.232195 0.199610
-----------------------------------------------------------------------------------
total drift: 0.008188 -0.003736 -0.001858
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -32.4966046191 eV
energy without entropy= -32.1374383244 energy(sigma->0) = -32.37688252
d Force = 0.8251154E+01[-0.411E+01, 0.206E+02] d Energy =-0.9011678E+00 0.915E+01
d Force = 0.6430210E+02[ 0.227E+02, 0.106E+03] d Ewald = 0.4995148E+02 0.144E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.236E+01 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 141.3570
eigenvalue spectrum of G is712.7942182.4235 77.1135 10.7705 0.5285 1.2736 4.5952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1554973E+01 (-0.2210134E+02)
number of electron 63.9999989 magnetization
augmentation part -0.6834889 magnetization
free energy = -0.309416323576E+02 energy without entropy= -0.306174132901E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1152628E+02 (-0.7872072E+01)
number of electron 63.9999992 magnetization
augmentation part -0.1320154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2688
0.2688
free energy = -0.424679164343E+02 energy without entropy= -0.423462827540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1515330E+01 (-0.5228807E+01)
number of electron 63.9999987 magnetization
augmentation part -1.0274581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1811
0.2776 0.0847
free energy = -0.439832463498E+02 energy without entropy= -0.439108350224E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) : 0.7966509E+01 (-0.4683658E+00)
number of electron 64.0000037 magnetization
augmentation part -0.0088561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1446
0.2641 0.0849 0.0849
free energy = -0.360167371123E+02 energy without entropy= -0.358345659639E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3659589E+01 (-0.1939692E+00)
number of electron 64.0000009 magnetization
augmentation part -0.3704351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1402
0.1791 0.1791 0.1013 0.1013
free energy = -0.323571478666E+02 energy without entropy= -0.320622995792E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.4797947E+00 (-0.9340069E-01)
number of electron 64.0000007 magnetization
augmentation part -0.5103103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1500
0.2077 0.2077 0.1607 0.0869 0.0869
free energy = -0.318773532042E+02 energy without entropy= -0.315547139069E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6458121E-01 (-0.1231002E+00)
number of electron 63.9999994 magnetization
augmentation part -0.2772311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1802
0.3395 0.3395 0.1796 0.0957 0.0957 0.0310
free energy = -0.319419344107E+02 energy without entropy= -0.317148034707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) : 0.2700193E+00 (-0.2915824E+00)
number of electron 63.9999996 magnetization
augmentation part -0.5250020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1861
0.4008 0.4008 0.1562 0.1562 0.0801 0.0801 0.0285
free energy = -0.316719151574E+02 energy without entropy= -0.314848576270E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1145277E+00 (-0.2078765E+00)
number of electron 63.9999991 magnetization
augmentation part -0.5457756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1909
0.4575 0.2996 0.2996 0.1378 0.1378 0.0834 0.0834 0.0283
free energy = -0.315573874470E+02 energy without entropy= -0.312859497347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.1302555E+00 (-0.7655805E-01)
number of electron 63.9999995 magnetization
augmentation part -0.5978961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1906
0.4801 0.3153 0.3153 0.1589 0.1589 0.0882 0.0882 0.0820 0.0283
free energy = -0.314271319302E+02 energy without entropy= -0.311057826403E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1250380E-01 (-0.3077261E-01)
number of electron 63.9999995 magnetization
augmentation part -0.5021124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1866
0.3397 0.3397 0.3264 0.3264 0.1243 0.1243 0.0864 0.0864 0.0842 0.0283
free energy = -0.314396357285E+02 energy without entropy= -0.311177412793E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) : 0.9443767E-02 (-0.5045876E-02)
number of electron 63.9999997 magnetization
augmentation part -0.5001861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2404
0.6386 0.6386 0.2919 0.2919 0.2324 0.1370 0.1370 0.0855 0.0855 0.0777
0.0283
free energy = -0.314301919613E+02 energy without entropy= -0.311058868962E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1823834E-01 (-0.7806142E-02)
number of electron 63.9999996 magnetization
augmentation part -0.5596817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3027
1.0314 1.0314 0.2967 0.2967 0.2968 0.1383 0.1383 0.1245 0.0860 0.0860
0.0780 0.0283
free energy = -0.314484303016E+02 energy without entropy= -0.311052853146E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.3866421E-01 (-0.6896120E-02)
number of electron 63.9999992 magnetization
augmentation part -0.5654238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3377
1.2774 1.2774 0.3004 0.3004 0.3368 0.2311 0.1363 0.1363 0.1160 0.0859
0.0859 0.0779 0.0283
free energy = -0.314097660914E+02 energy without entropy= -0.310624435033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4848948E-02 (-0.1076198E-01)
number of electron 63.9999996 magnetization
augmentation part -0.5637597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3364
1.3433 1.3433 0.3014 0.3014 0.2841 0.2841 0.1811 0.1369 0.1369 0.1200
0.0859 0.0859 0.0778 0.0283
free energy = -0.314049171432E+02 energy without entropy= -0.310684049072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1560706E-01 (-0.5243192E-02)
number of electron 63.9999997 magnetization
augmentation part -0.5688096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3401
1.3772 1.3772 0.3645 0.3645 0.2975 0.2975 0.2311 0.1352 0.1352 0.0283
0.1363 0.0859 0.0859 0.0778 0.1081
free energy = -0.314205242034E+02 energy without entropy= -0.310854583118E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) : 0.5554088E-02 (-0.1932328E-02)
number of electron 63.9999997 magnetization
augmentation part -0.5836305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3425
1.3992 1.3992 0.4427 0.4427 0.2954 0.2954 0.2443 0.1858 0.1363 0.1363
0.0283 0.0859 0.0859 0.0778 0.1127 0.1127
free energy = -0.314149701154E+02 energy without entropy= -0.310787543519E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.9409497E-02 (-0.1221748E-02)
number of electron 63.9999995 magnetization
augmentation part -0.5932676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3613
1.4526 1.4526 0.5998 0.5998 0.2984 0.2984 0.2605 0.2605 0.1364 0.1364
0.0283 0.1438 0.0859 0.0859 0.0778 0.1226 0.1027
free energy = -0.314055606180E+02 energy without entropy= -0.310588679236E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 19) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.1841150E-02 (-0.1813592E-02)
number of electron 63.9999993 magnetization
augmentation part -0.5735941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3842
1.5450 1.5450 0.7674 0.7674 0.2993 0.2993 0.2804 0.2804 0.2118 0.1362
0.1362 0.0283 0.1489 0.0859 0.0859 0.0778 0.1170 0.1038
free energy = -0.314074017681E+02 energy without entropy= -0.310669936006E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2571272E-02 (-0.4953519E-03)
number of electron 63.9999994 magnetization
augmentation part -0.5599505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4137
2.2382 1.1960 0.9060 0.9060 0.2987 0.2987 0.3279 0.3279 0.2423 0.2046
0.1363 0.1363 0.0283 0.1424 0.0859 0.0859 0.0778 0.1183 0.1032
free energy = -0.314099730397E+02 energy without entropy= -0.310744803246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 21) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.5703726E-03 (-0.6466375E-03)
number of electron 63.9999994 magnetization
augmentation part -0.5646958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4243
2.5700 0.9562 0.9454 0.9454 0.4081 0.4081 0.2982 0.2982 0.3099 0.2488
0.1824 0.1363 0.1363 0.0283 0.1433 0.0859 0.0859 0.0778 0.1180 0.1034
free energy = -0.314105434123E+02 energy without entropy= -0.310699221017E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 22) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1827021E-02 (-0.2778920E-03)
number of electron 63.9999995 magnetization
augmentation part -0.5645254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4183
2.6513 0.9410 0.9410 0.8684 0.4509 0.4509 0.2982 0.2982 0.2912 0.2912
0.1938 0.1938 0.1363 0.1363 0.0283 0.1427 0.0859 0.0859 0.0778 0.1182
0.1034
free energy = -0.314123704332E+02 energy without entropy= -0.310704651110E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 23) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.1339015E-02 (-0.4736489E-04)
number of electron 63.9999995 magnetization
augmentation part -0.5619748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4398
2.6631 1.0021 1.0021 0.8233 0.8233 0.5261 0.2984 0.2984 0.3452 0.3452
0.2255 0.2255 0.1363 0.1363 0.1820 0.0283 0.0859 0.0859 0.0778 0.1430
0.1181 0.1034
free energy = -0.314137094483E+02 energy without entropy= -0.310728165448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 24) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2626557E-03 (-0.7037310E-04)
number of electron 63.9999995 magnetization
augmentation part -0.5596038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4722
2.6309 1.2002 1.2002 1.0512 1.0512 0.5424 0.2984 0.2984 0.3573 0.3573
0.3277 0.2533 0.0283 0.1363 0.1363 0.2002 0.1781 0.0859 0.0859 0.0778
0.1429 0.1181 0.1034
free energy = -0.314139721040E+02 energy without entropy= -0.310730041112E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 25) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.3692950E-03 (-0.5584073E-04)
number of electron 63.9999995 magnetization
augmentation part -0.5615669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4746
2.5743 1.2538 1.2538 1.0986 1.0986 0.6169 0.2984 0.2984 0.3831 0.3538
0.3538 0.2890 0.2292 0.0283 0.1363 0.1363 0.1981 0.1764 0.0859 0.0859
0.0778 0.1429 0.1181 0.1034
free energy = -0.314143413990E+02 energy without entropy= -0.310716650838E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 26) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2879397E-03 (-0.3200644E-04)
number of electron 63.9999995 magnetization
augmentation part -0.5604215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4826
2.6267 1.4175 1.4175 1.0063 1.0063 0.5503 0.5503 0.4433 0.2984 0.2984
0.3425 0.3425 0.2382 0.2382 0.0283 0.1363 0.1363 0.1959 0.1788 0.0859
0.0859 0.0778 0.1429 0.1181 0.1034
free energy = -0.314146293387E+02 energy without entropy= -0.310724938429E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 27) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3638455E-04 (-0.1108095E-04)
number of electron 63.9999995 magnetization
augmentation part -0.5583802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5029
2.6411 1.8175 1.3438 1.0443 1.0443 0.7039 0.7039 0.4290 0.2984 0.2984
0.3500 0.3500 0.2868 0.2572 0.2190 0.0283 0.1363 0.1363 0.1947 0.1774
0.0859 0.0859 0.0778 0.1429 0.1181 0.1034
free energy = -0.314146657232E+02 energy without entropy= -0.310730134421E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 28) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6316506E-04 (-0.1225404E-04)
number of electron 63.9999995 magnetization
augmentation part -0.5583164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5131
2.6706 2.0442 1.2257 1.0901 1.0901 0.7932 0.7932 0.2984 0.2984 0.4123
0.4123 0.3284 0.3284 0.3126 0.2436 0.2264 0.0283 0.1363 0.1363 0.1944
0.1777 0.0859 0.0859 0.0778 0.1429 0.1181 0.1034
free energy = -0.314147288883E+02 energy without entropy= -0.310726992319E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 29) ---------------------------------------
eigenvalue-minimisations : 321
total energy-change (2. order) : 0.7300011E-05 (-0.2499756E-05)
number of electron 63.9999995 magnetization
augmentation part -0.5583164 magnetization
free energy = -0.314147215883E+02 energy without entropy= -0.310726811553E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8806 2 -73.9591 3 -73.9988 4 -96.2682 5 -95.7140
6 -96.0241 7 -95.9977 8 -96.1916 9 -95.6333 10 -78.9230
11 -40.8090 12 -40.6205 13 -41.0414 14 -40.4644 15 -40.1008
16 -40.3437 17 -40.3809 18 -40.8871 19 -40.8085 20 -40.3262
21 -40.9214 22 -40.9973 23 -40.8225 24 -40.6627 25 -40.8457
26 -40.5516 27 -40.9543 28 -40.4528 29 -40.6404
E-fermi : -4.8130 XC(G=0): -3.2585 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6851 2.00000
2 -16.3281 2.00000
3 -16.2832 2.00000
4 -16.2716 2.00000
5 -12.5596 2.00000
6 -12.3703 2.00000
7 -11.6608 2.00000
8 -11.5843 2.00000
9 -11.3977 2.00000
10 -11.3757 2.00000
11 -7.2727 2.00000
12 -7.0488 2.00000
13 -6.5629 2.00000
14 -6.1684 2.00000
15 -5.7774 2.00000
16 -5.6614 2.00000
17 -5.5755 2.00000
18 -5.3323 2.00149
19 -5.2704 2.00569
20 -5.1956 2.02096
21 -5.1829 2.02519
22 -5.1256 2.04957
23 -5.0520 2.07063
24 -4.9956 2.02715
25 -4.9820 2.00132
26 -4.9227 1.79089
27 -4.9147 1.74939
28 -4.8906 1.60495
29 -4.8806 1.53739
30 -4.8715 1.47235
31 -4.8458 1.27352
32 -4.8296 1.13996
33 -4.8003 0.89308
34 -4.7880 0.79045
35 -4.7686 0.63394
36 -4.7512 0.50391
37 -4.7316 0.37016
38 -4.7132 0.26077
39 -4.6805 0.10774
40 -4.6626 0.04644
41 -4.6127 -0.05059
42 -4.5695 -0.07090
43 -4.5183 -0.05763
44 -4.4690 -0.03537
45 -4.3985 -0.01255
46 -4.3832 -0.00959
47 -4.2764 -0.00098
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6850 2.00000
2 -16.3281 2.00000
3 -16.2832 2.00000
4 -16.2716 2.00000
5 -12.5596 2.00000
6 -12.3703 2.00000
7 -11.6608 2.00000
8 -11.5843 2.00000
9 -11.3978 2.00000
10 -11.3757 2.00000
11 -7.2727 2.00000
12 -7.0488 2.00000
13 -6.5624 2.00000
14 -6.1719 2.00000
15 -5.7763 2.00000
16 -5.6645 2.00000
17 -5.5786 2.00000
18 -5.3425 2.00117
19 -5.2714 2.00558
20 -5.2012 2.01926
21 -5.1689 2.03045
22 -5.1130 2.05532
23 -5.0559 2.07088
24 -4.9917 2.02041
25 -4.9385 1.86396
26 -4.9246 1.80039
27 -4.9056 1.69802
28 -4.8981 1.65311
29 -4.8723 1.47843
30 -4.8629 1.40817
31 -4.8317 1.15776
32 -4.8246 1.09757
33 -4.8059 0.94027
34 -4.7947 0.84550
35 -4.7710 0.65295
36 -4.7384 0.41470
37 -4.7361 0.39939
38 -4.7221 0.31202
39 -4.7036 0.21045
40 -4.6642 0.05149
41 -4.6434 -0.00256
42 -4.5760 -0.07040
43 -4.5096 -0.05377
44 -4.4807 -0.04052
45 -4.4011 -0.01313
46 -4.3774 -0.00864
47 -4.2856 -0.00123
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6850 2.00000
2 -16.3281 2.00000
3 -16.2832 2.00000
4 -16.2716 2.00000
5 -12.5596 2.00000
6 -12.3703 2.00000
7 -11.6608 2.00000
8 -11.5843 2.00000
9 -11.3977 2.00000
10 -11.3757 2.00000
11 -7.2727 2.00000
12 -7.0488 2.00000
13 -6.5628 2.00000
14 -6.1681 2.00000
15 -5.7810 2.00000
16 -5.6598 2.00000
17 -5.5742 2.00000
18 -5.3218 2.00190
19 -5.2737 2.00533
20 -5.1986 2.02002
21 -5.1708 2.02973
22 -5.1253 2.04968
23 -5.0575 2.07091
24 -5.0211 2.05771
25 -4.9700 1.97222
26 -4.9293 1.82307
27 -4.9123 1.73643
28 -4.8955 1.63660
29 -4.8789 1.52547
30 -4.8773 1.51451
31 -4.8513 1.31722
32 -4.8242 1.09427
33 -4.7980 0.87322
34 -4.7794 0.72007
35 -4.7612 0.57751
36 -4.7364 0.40127
37 -4.7205 0.30261
38 -4.7168 0.28084
39 -4.6780 0.09824
40 -4.6644 0.05200
41 -4.6116 -0.05166
42 -4.5827 -0.06909
43 -4.5256 -0.06069
44 -4.4664 -0.03426
45 -4.3980 -0.01245
46 -4.3883 -0.01051
47 -4.2793 -0.00105
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6849 2.00000
2 -16.3281 2.00000
3 -16.2832 2.00000
4 -16.2716 2.00000
5 -12.5596 2.00000
6 -12.3703 2.00000
7 -11.6608 2.00000
8 -11.5843 2.00000
9 -11.3978 2.00000
10 -11.3757 2.00000
11 -7.2727 2.00000
12 -7.0488 2.00000
13 -6.5623 2.00000
14 -6.1715 2.00000
15 -5.7798 2.00000
16 -5.6634 2.00000
17 -5.5779 2.00000
18 -5.3303 2.00156
19 -5.2754 2.00514
20 -5.1943 2.02138
21 -5.1664 2.03148
22 -5.1164 2.05379
23 -5.0497 2.07036
24 -5.0180 2.05503
25 -4.9380 1.86186
26 -4.9145 1.74854
27 -4.9108 1.72804
28 -4.8932 1.62200
29 -4.8828 1.55252
30 -4.8625 1.40469
31 -4.8407 1.23216
32 -4.8251 1.10240
33 -4.8019 0.90584
34 -4.7738 0.67506
35 -4.7685 0.63347
36 -4.7562 0.53980
37 -4.7367 0.40353
38 -4.7101 0.24387
39 -4.7006 0.19561
40 -4.6596 0.03777
41 -4.6462 0.00359
42 -4.5799 -0.06975
43 -4.5145 -0.05598
44 -4.4751 -0.03800
45 -4.3974 -0.01233
46 -4.3838 -0.00970
47 -4.2855 -0.00123
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.927 16.724 -0.000 0.001 -0.000 0.000 -0.001 -0.000
16.724 20.086 -0.000 0.001 -0.000 0.001 -0.001 0.000
-0.000 -0.000 -7.349 0.002 -0.002 -10.192 0.003 -0.003
0.001 0.001 0.002 -7.359 -0.003 0.003 -10.208 -0.005
-0.000 -0.000 -0.002 -0.003 -7.353 -0.003 -0.005 -10.198
0.000 0.001 -10.192 0.003 -0.003 -13.489 0.004 -0.005
-0.001 -0.001 0.003 -10.208 -0.005 0.004 -13.512 -0.007
-0.000 0.000 -0.003 -0.005 -10.198 -0.005 -0.007 -13.498
total augmentation occupancy for first ion, spin component: 1
2.667 -0.347 -0.066 0.142 -0.014 0.005 -0.012 0.000
-0.347 0.101 0.097 -0.202 0.032 -0.007 0.015 -0.003
-0.066 0.097 1.120 -0.026 -0.007 -0.021 0.024 -0.008
0.142 -0.202 -0.026 1.098 -0.049 0.024 -0.062 0.009
-0.014 0.032 -0.007 -0.049 1.072 -0.008 0.009 -0.015
0.005 -0.007 -0.021 0.024 -0.008 0.001 -0.002 0.001
-0.012 0.015 0.024 -0.062 0.009 -0.002 0.004 -0.001
0.000 -0.003 -0.008 0.009 -0.015 0.001 -0.001 0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -284.67907 34.35551 -321.85042 -36.02793 -45.51257 -25.03798
Hartree 300.12753 597.71966 282.25824 -27.19612 -35.24359 -13.45758
E(xc) -193.74969 -193.41736 -193.76198 0.07872 -0.14386 -0.03487
Local -647.67861 -1268.01397 -581.00214 63.32140 79.81147 43.73576
n-local 169.69601 168.05225 163.77462 0.05531 0.05767 -3.90497
augment -34.24274 -33.95108 -32.66835 -0.23009 0.09567 0.98657
Kinetic 662.80431 660.50129 656.53864 -1.55627 3.51203 -1.17214
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.2529703 -29.2844134 -21.2421034 -1.5550008 2.5768190 1.1147969
in kB -16.5061132 -21.7216774 -15.7563039 -1.1534199 1.9113523 0.8268992
external PRESSURE = -17.9946982 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.212E+01 -.386E+01 0.980E+01 -.102E+01 0.676E+01 -.157E+02 -.185E+01 -.439E+01 0.895E+01 0.143E-01 0.900E-02 -.869E-02
0.171E+02 0.319E+01 -.202E+02 -.176E+02 -.163E+01 0.202E+02 0.696E+00 -.230E+01 -.109E+00 -.802E-02 -.407E-01 0.235E-01
-.191E+02 -.965E+01 0.749E+01 0.185E+02 0.100E+02 -.767E+01 0.106E+01 -.572E+00 0.203E+00 -.609E-02 0.489E-02 -.128E-01
-.378E+01 -.104E+00 -.191E+02 0.358E+01 -.684E+00 0.198E+02 0.621E-01 0.153E+01 -.106E+01 0.260E-01 0.179E-01 0.160E-01
-.125E+02 0.962E+01 0.693E+01 0.971E+01 -.114E+02 -.471E+01 0.274E+01 0.166E+01 -.220E+01 0.821E-01 0.435E-01 -.370E-01
-.154E+02 -.335E+01 -.133E+02 0.164E+02 0.460E+01 0.137E+02 -.161E+01 -.195E+01 -.592E+00 0.241E-02 0.124E-01 -.819E-03
-.176E+02 0.393E+01 -.241E+02 0.173E+02 -.349E+01 0.240E+02 0.158E-01 -.384E+00 -.632E-01 0.587E-01 0.135E-01 0.490E-01
0.275E+02 0.485E+00 0.240E+01 -.311E+02 -.142E+01 -.373E+01 0.517E+01 0.143E+01 0.194E+01 -.773E-01 0.181E-01 -.493E-02
0.285E+02 -.181E+02 0.166E+02 -.306E+02 0.198E+02 -.163E+02 0.240E+01 -.154E+01 -.114E+00 0.106E-01 -.561E-01 -.448E-01
-.855E+01 0.168E+02 0.192E+02 0.952E+01 -.169E+02 -.194E+02 -.143E+01 0.143E+00 0.392E+00 0.538E-01 -.569E-02 -.255E-01
-.741E+01 0.691E+01 0.113E+02 0.946E+01 -.953E+01 -.119E+02 -.191E+01 0.239E+01 0.576E+00 0.897E-02 -.169E-01 -.258E-02
-.311E+01 -.132E+01 0.255E+01 0.304E+01 0.129E+01 -.246E+01 -.138E-02 0.132E-01 -.534E-02 -.244E-02 -.640E-02 0.437E-02
-.175E+02 -.618E+01 0.146E+02 0.193E+02 0.736E+01 -.160E+02 -.198E+01 -.129E+01 0.157E+01 0.844E-02 0.970E-02 -.191E-02
0.613E+01 -.785E-01 -.100E+02 -.634E+01 0.145E-01 0.938E+01 -.579E-01 0.676E-01 -.148E+00 -.143E-01 -.123E-02 0.689E-02
-.107E+01 0.759E+00 -.273E+01 0.126E+01 -.406E+00 0.248E+01 0.373E-01 0.110E+00 -.109E-01 0.690E-02 -.265E-02 0.669E-02
-.815E+01 -.179E+01 0.353E+01 0.801E+01 0.190E+01 -.350E+01 -.621E-01 0.106E+00 0.120E-01 0.918E-02 -.103E-01 -.334E-02
-.637E+01 -.201E+01 -.355E+01 0.632E+01 0.181E+01 0.362E+01 -.313E-01 -.886E-01 0.500E-01 0.111E-01 -.474E-02 -.350E-02
0.261E+01 0.231E+01 -.388E+01 -.271E+01 -.207E+01 0.376E+01 -.157E-01 0.420E-01 -.763E-02 -.820E-02 -.361E-02 0.600E-03
0.685E+01 0.860E-01 0.300E+01 -.662E+01 -.213E-01 -.287E+01 0.264E-01 -.274E-01 0.718E-01 0.146E-02 0.123E-01 -.804E-02
0.350E+01 -.674E+01 -.331E+01 -.395E+01 0.611E+01 0.313E+01 -.194E+00 -.365E+00 -.969E-01 -.131E-01 0.114E-01 0.769E-03
-.173E+01 -.247E+01 0.995E+00 0.150E+01 0.230E+01 -.133E+01 -.864E-02 -.638E-01 -.915E-02 -.156E-01 0.568E-02 -.300E-02
0.224E+01 -.203E+01 0.704E+01 -.239E+01 0.173E+01 -.673E+01 -.181E-01 -.590E-01 0.778E-01 -.811E-02 0.603E-02 -.170E-02
0.538E+01 0.786E+01 -.200E+02 -.488E+01 -.677E+01 0.176E+02 0.219E+00 0.350E+00 -.587E+00 -.127E-01 -.262E-01 0.582E-01
0.769E+01 -.119E+01 -.509E+01 -.739E+01 0.101E+01 0.482E+01 0.412E-01 -.663E-01 -.237E-01 -.859E-02 0.860E-03 0.113E-02
0.990E+01 0.673E+01 0.126E+01 -.982E+01 -.604E+01 -.107E+01 -.462E-01 0.168E+00 -.414E-01 -.252E-01 -.131E-01 0.393E-03
-.179E+01 0.197E+01 -.273E+00 0.183E+01 -.215E+01 0.504E+00 -.128E-01 0.700E-01 0.342E-01 -.289E-03 -.297E-02 -.192E-03
-.300E+01 0.392E+00 -.317E+01 0.287E+01 -.524E-01 0.314E+01 -.181E-01 0.358E-01 0.118E-01 0.107E-02 -.501E-02 -.452E-02
0.537E+01 -.676E-01 0.796E+01 -.561E+01 0.493E+00 -.768E+01 -.212E-01 0.231E-01 0.717E-01 -.101E-01 0.200E-02 -.847E-02
-.108E+01 0.284E+01 0.513E+01 0.128E+01 -.263E+01 -.496E+01 -.435E-02 -.179E-01 0.605E-02 -.634E-02 0.901E-02 0.289E-02
-----------------------------------------------------------------------------------------------
-.328E+01 0.497E+01 -.889E+01 0.240E-13 0.666E-14 0.231E-13 0.320E+01 -.496E+01 0.890E+01 0.786E-01 -.194E-01 -.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.69446 11.61586 7.26514 -0.733826 -1.471808 3.062806
14.82899 7.28177 9.71660 0.213787 -0.778886 -0.039231
7.00562 5.15507 5.36145 0.463064 -0.211647 0.005912
1.41489 3.89809 9.70515 -0.106080 0.764303 -0.384840
3.88949 0.85528 5.72495 0.067791 -0.078046 -0.011083
7.01729 1.72067 10.15208 -0.598289 -0.688918 -0.197664
3.16486 0.03264 10.38905 -0.191228 0.071870 -0.119838
11.71394 0.53443 7.19957 1.523136 0.515476 0.605214
0.27309 8.92366 4.07232 0.275137 0.163873 0.097162
2.02208 5.52784 4.61633 -0.404253 0.024509 0.152590
1.20533 7.75886 3.75879 0.146075 -0.240168 -0.052742
7.58081 7.89938 2.06621 -0.078036 -0.020898 0.093521
4.97749 1.55363 4.85852 -0.162629 -0.105045 0.128958
12.53682 11.16235 10.06133 -0.287770 0.002627 -0.791809
1.74318 9.73033 0.48963 0.233922 0.459714 -0.253472
4.26704 8.86954 4.06548 -0.196751 0.203783 0.030616
4.01993 6.44251 8.86154 -0.068623 -0.291916 0.117842
10.07557 8.95810 10.06591 -0.114741 0.271960 -0.128601
14.61658 3.85134 6.09580 0.261556 0.049838 0.190383
12.84211 2.71709 7.96856 -0.664297 -0.983389 -0.272943
10.09074 4.00897 5.64643 -0.256875 -0.224178 -0.349350
11.72963 2.39441 3.92290 -0.179545 -0.357039 0.385268
0.28780 10.77734 8.93575 0.705447 1.413915 -2.888813
12.14511 4.55543 9.63161 0.333318 -0.245494 -0.294728
13.05415 9.65648 7.60107 0.013359 0.847002 0.152630
7.61418 10.28429 8.81149 0.026412 -0.116255 0.264282
7.10252 7.50921 8.81215 -0.144138 0.370525 -0.020601
13.01273 -0.25675 3.85927 -0.264883 0.450455 0.338514
8.55296 2.07108 3.56189 0.188959 0.203836 0.180020
-----------------------------------------------------------------------------------
total drift: -0.000385 -0.006784 0.007531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -31.4147215883 eV
energy without entropy= -31.0726811553 energy(sigma->0) = -31.30070811
d Force =-0.1124545E+01[-0.713E+00,-0.154E+01] d Energy =-0.1081883E+01-0.427E-01
d Force = 0.1198717E+02[ 0.946E+01, 0.145E+02] d Ewald = 0.1187008E+02 0.117E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.165E+01 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 133.5804
eigenvalue spectrum of G is728.9806183.2162 71.1567 71.1567 0.5095 1.8209 5.9013 5.9013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2568582E-01 (-0.3289473E+01)
number of electron 63.9999992 magnetization
augmentation part -0.6009304 magnetization
free energy = -0.313890430715E+02 energy without entropy= -0.310606531729E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1634251E+01 (-0.7477292E+00)
number of electron 64.0000004 magnetization
augmentation part -0.2460593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1183
0.1183
free energy = -0.330232943592E+02 energy without entropy= -0.327479622289E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) : 0.1391213E+00 (-0.7546897E+00)
number of electron 63.9999968 magnetization
augmentation part -0.8140993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0844
0.1383 0.0305
free energy = -0.328841730969E+02 energy without entropy= -0.327458979582E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1367594E+01 (-0.2314778E+00)
number of electron 63.9999980 magnetization
augmentation part -0.2558601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0713
0.1471 0.0334 0.0334
free energy = -0.315165792204E+02 energy without entropy= -0.313499003967E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.7558139E-01 (-0.6340469E-01)
number of electron 63.9999997 magnetization
augmentation part -0.6164791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1173
0.2673 0.1450 0.0285 0.0285
free energy = -0.314409978283E+02 energy without entropy= -0.310915722348E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1932610E+00 (-0.1042951E+00)
number of electron 63.9999998 magnetization
augmentation part -0.7274181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1385
0.4543 0.1522 0.0312 0.0312 0.0237
free energy = -0.316342587845E+02 energy without entropy= -0.313960182559E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1861484E+00 (-0.6749466E-01)
number of electron 63.9999989 magnetization
augmentation part -0.5364453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1464
0.5473 0.1581 0.0882 0.0307 0.0307 0.0232
free energy = -0.314481103425E+02 energy without entropy= -0.311359149392E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.8333891E-03 (-0.2520475E-01)
number of electron 63.9999992 magnetization
augmentation part -0.5464057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1733
0.6063 0.2873 0.1606 0.0741 0.0307 0.0307 0.0231
free energy = -0.314472769534E+02 energy without entropy= -0.311262534760E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.5592917E-02 (-0.5209402E-02)
number of electron 63.9999992 magnetization
augmentation part -0.5606690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1879
0.5227 0.5227 0.1817 0.1177 0.0738 0.0307 0.0307 0.0231
free energy = -0.314528698708E+02 energy without entropy= -0.311229812451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4303643E-02 (-0.2864192E-02)
number of electron 63.9999992 magnetization
augmentation part -0.5469569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2356
0.7248 0.7248 0.2378 0.1754 0.0997 0.0737 0.0307 0.0307 0.0231
free energy = -0.314485662282E+02 energy without entropy= -0.311224324410E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1320082E-02 (-0.1143689E-02)
number of electron 63.9999992 magnetization
augmentation part -0.5461791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2987
1.0376 1.0376 0.3001 0.2024 0.1535 0.0980 0.0738 0.0307 0.0307 0.0231
free energy = -0.314498863098E+02 energy without entropy= -0.311215488031E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.6964397E-04 (-0.7015800E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5539910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3305
1.3160 1.1950 0.3560 0.2205 0.1697 0.1209 0.0993 0.0737 0.0307 0.0307
0.0231
free energy = -0.314499559537E+02 energy without entropy= -0.311160259858E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3636028E-03 (-0.4713627E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5612418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3573
1.8224 1.0344 0.4287 0.2635 0.2018 0.1644 0.0307 0.0307 0.0231 0.0737
0.0978 0.1165
free energy = -0.314495923510E+02 energy without entropy= -0.311160677521E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1060551E-03 (-0.2288428E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5646794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3587
1.9696 1.0097 0.4862 0.2951 0.2079 0.1776 0.0307 0.0307 0.0231 0.1504
0.0737 0.0984 0.1100
free energy = -0.314496984060E+02 energy without entropy= -0.311145264988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1001770E-03 (-0.1120228E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5654152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3761
2.0966 0.9562 0.6292 0.4193 0.2881 0.2140 0.1663 0.0307 0.0307 0.0231
0.0737 0.1291 0.0979 0.1108
free energy = -0.314495982290E+02 energy without entropy= -0.311159487399E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 16) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2435371E-04 (-0.3740117E-04)
number of electron 63.9999993 magnetization
augmentation part -0.5620905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4176
2.3303 1.0112 1.0112 0.4714 0.3233 0.2537 0.2016 0.1668 0.0307 0.0307
0.0231 0.0737 0.1288 0.0980 0.1092
free energy = -0.314496225827E+02 energy without entropy= -0.311159860609E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 17) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2068977E-04 (-0.1989533E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5594884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4267
2.4288 1.0917 1.0917 0.4665 0.4050 0.2589 0.2205 0.2046 0.0307 0.0307
0.0231 0.1663 0.0737 0.1278 0.0980 0.1094
free energy = -0.314496432725E+02 energy without entropy= -0.311174587714E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.7902817E-05 (-0.1178588E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5589645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4508
2.6064 1.1933 1.1933 0.5516 0.5516 0.2983 0.2465 0.2089 0.0307 0.0307
0.0231 0.1675 0.0737 0.1530 0.1277 0.0980 0.1094
free energy = -0.314496511753E+02 energy without entropy= -0.311175935985E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 19) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.7035777E-05 (-0.5743615E-05)
number of electron 63.9999992 magnetization
augmentation part -0.5589645 magnetization
free energy = -0.314496582111E+02 energy without entropy= -0.311176393247E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.9107 2 -73.9740 3 -74.0122 4 -96.2721 5 -95.7132
6 -96.0140 7 -95.9830 8 -96.1460 9 -95.6279 10 -78.9415
11 -40.7920 12 -40.6338 13 -41.0720 14 -40.3815 15 -40.1202
16 -40.3465 17 -40.3723 18 -40.9200 19 -40.8213 20 -40.3000
21 -40.9477 22 -41.0224 23 -40.8960 24 -40.7002 25 -40.8347
26 -40.5651 27 -40.9699 28 -40.4849 29 -40.6691
E-fermi : -4.8233 XC(G=0): -3.2550 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7015 2.00000
2 -16.3131 2.00000
3 -16.2943 2.00000
4 -16.2814 2.00000
5 -12.5758 2.00000
6 -12.3555 2.00000
7 -11.6662 2.00000
8 -11.5803 2.00000
9 -11.3744 2.00000
10 -11.3508 2.00000
11 -7.2800 2.00000
12 -7.0412 2.00000
13 -6.4453 2.00000
14 -6.2261 2.00000
15 -5.8012 2.00000
16 -5.6615 2.00000
17 -5.5225 2.00001
18 -5.3371 2.00169
19 -5.2969 2.00409
20 -5.2190 2.01713
21 -5.2020 2.02221
22 -5.1372 2.04894
23 -5.0649 2.07083
24 -5.0058 2.02704
25 -5.0023 2.02103
26 -4.9329 1.79099
27 -4.9282 1.76676
28 -4.9042 1.62635
29 -4.8928 1.55064
30 -4.8819 1.47366
31 -4.8548 1.26290
32 -4.8420 1.15799
33 -4.8082 0.87292
34 -4.8017 0.81889
35 -4.7759 0.61093
36 -4.7589 0.48534
37 -4.7405 0.36160
38 -4.7209 0.24682
39 -4.6870 0.09353
40 -4.6651 0.02454
41 -4.6116 -0.06037
42 -4.5761 -0.07088
43 -4.5115 -0.04996
44 -4.4715 -0.03214
45 -4.3931 -0.00954
46 -4.3826 -0.00785
47 -4.2633 -0.00055
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7014 2.00000
2 -16.3131 2.00000
3 -16.2943 2.00000
4 -16.2814 2.00000
5 -12.5758 2.00000
6 -12.3555 2.00000
7 -11.6662 2.00000
8 -11.5803 2.00000
9 -11.3744 2.00000
10 -11.3508 2.00000
11 -7.2800 2.00000
12 -7.0412 2.00000
13 -6.4441 2.00000
14 -6.2297 2.00000
15 -5.8012 2.00000
16 -5.6670 2.00000
17 -5.5242 2.00001
18 -5.3472 2.00133
19 -5.2989 2.00393
20 -5.2121 2.01907
21 -5.1908 2.02607
22 -5.1335 2.05064
23 -5.0659 2.07087
24 -5.0054 2.02645
25 -4.9588 1.90373
26 -4.9323 1.78777
27 -4.9157 1.69747
28 -4.9129 1.68042
29 -4.8866 1.50744
30 -4.8779 1.44367
31 -4.8394 1.13610
32 -4.8297 1.05464
33 -4.8180 0.95506
34 -4.8006 0.80907
35 -4.7778 0.62604
36 -4.7503 0.42587
37 -4.7476 0.40787
38 -4.7348 0.32608
39 -4.7114 0.19827
40 -4.6649 0.02419
41 -4.6444 -0.02082
42 -4.5799 -0.07090
43 -4.5047 -0.04680
44 -4.4819 -0.03650
45 -4.3954 -0.00994
46 -4.3787 -0.00729
47 -4.2705 -0.00066
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7014 2.00000
2 -16.3131 2.00000
3 -16.2943 2.00000
4 -16.2814 2.00000
5 -12.5758 2.00000
6 -12.3555 2.00000
7 -11.6662 2.00000
8 -11.5803 2.00000
9 -11.3744 2.00000
10 -11.3508 2.00000
11 -7.2799 2.00000
12 -7.0411 2.00000
13 -6.4455 2.00000
14 -6.2258 2.00000
15 -5.8037 2.00000
16 -5.6610 2.00000
17 -5.5194 2.00001
18 -5.3260 2.00218
19 -5.2999 2.00384
20 -5.2239 2.01582
21 -5.1894 2.02655
22 -5.1381 2.04851
23 -5.0684 2.07092
24 -5.0364 2.06131
25 -4.9842 1.98255
26 -4.9418 1.83329
27 -4.9281 1.76603
28 -4.9065 1.64154
29 -4.8902 1.53272
30 -4.8879 1.51680
31 -4.8651 1.34576
32 -4.8308 1.06374
33 -4.8086 0.87639
34 -4.7902 0.72445
35 -4.7693 0.56079
36 -4.7481 0.41083
37 -4.7296 0.29530
38 -4.7245 0.26681
39 -4.6832 0.07997
40 -4.6652 0.02486
41 -4.6087 -0.06225
42 -4.5896 -0.06986
43 -4.5209 -0.05422
44 -4.4692 -0.03119
45 -4.3914 -0.00925
46 -4.3889 -0.00883
47 -4.2698 -0.00065
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7013 2.00000
2 -16.3131 2.00000
3 -16.2943 2.00000
4 -16.2814 2.00000
5 -12.5758 2.00000
6 -12.3555 2.00000
7 -11.6662 2.00000
8 -11.5803 2.00000
9 -11.3744 2.00000
10 -11.3508 2.00000
11 -7.2799 2.00000
12 -7.0412 2.00000
13 -6.4444 2.00000
14 -6.2294 2.00000
15 -5.8036 2.00000
16 -5.6668 2.00000
17 -5.5235 2.00001
18 -5.3315 2.00192
19 -5.3023 2.00365
20 -5.2050 2.02123
21 -5.1927 2.02536
22 -5.1343 2.05027
23 -5.0575 2.06997
24 -5.0363 2.06127
25 -4.9494 1.86644
26 -4.9250 1.74939
27 -4.9222 1.73442
28 -4.9128 1.68007
29 -4.8956 1.57014
30 -4.8787 1.45004
31 -4.8514 1.23539
32 -4.8314 1.06840
33 -4.8120 0.90463
34 -4.7819 0.65766
35 -4.7772 0.62171
36 -4.7674 0.54683
37 -4.7456 0.39452
38 -4.7195 0.23931
39 -4.7100 0.19117
40 -4.6614 0.01524
41 -4.6472 -0.01571
42 -4.5791 -0.07091
43 -4.5123 -0.05031
44 -4.4751 -0.03362
45 -4.3914 -0.00925
46 -4.3839 -0.00805
47 -4.2669 -0.00060
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.931 16.729 -0.000 0.001 -0.000 0.000 -0.001 -0.000
16.729 20.091 -0.000 0.001 -0.000 0.000 -0.001 -0.000
-0.000 -0.000 -7.353 0.003 -0.005 -10.199 0.004 -0.007
0.001 0.001 0.003 -7.362 -0.001 0.004 -10.212 -0.002
-0.000 -0.000 -0.005 -0.001 -7.356 -0.007 -0.002 -10.204
0.000 0.000 -10.199 0.004 -0.007 -13.499 0.006 -0.011
-0.001 -0.001 0.004 -10.212 -0.002 0.006 -13.520 -0.003
-0.000 -0.000 -0.007 -0.002 -10.204 -0.011 -0.003 -13.507
total augmentation occupancy for first ion, spin component: 1
2.641 -0.326 -0.050 0.109 -0.012 0.003 -0.007 -0.001
-0.326 0.086 0.080 -0.164 0.033 -0.005 0.011 -0.002
-0.050 0.080 1.093 -0.014 -0.030 -0.018 0.020 -0.006
0.109 -0.164 -0.014 1.075 -0.028 0.020 -0.051 0.008
-0.012 0.033 -0.030 -0.028 1.059 -0.006 0.008 -0.015
0.003 -0.005 -0.018 0.020 -0.006 0.001 -0.001 0.000
-0.007 0.011 0.020 -0.051 0.008 -0.001 0.003 -0.001
-0.001 -0.002 -0.006 0.008 -0.015 0.000 -0.001 0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -284.25405 39.73085 -325.12806 -35.82208 -43.61858 -26.89293
Hartree 300.22754 601.21626 280.15932 -27.44226 -34.47111 -14.94744
E(xc) -193.70858 -193.37490 -193.76465 0.07605 -0.11701 -0.03689
Local -648.62283 -1276.57745 -575.36670 63.17479 77.21993 46.66042
n-local 169.91384 168.24809 163.57983 0.43930 -0.12202 -4.03051
augment -34.28588 -33.95554 -32.56761 -0.33149 0.13521 1.01650
Kinetic 662.41472 659.52242 656.83443 -1.82962 3.33893 -0.49255
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.8459416 -29.7209651 -20.7841355 -1.7353237 2.3653472 1.2766025
in kB -16.9459489 -22.0454892 -15.4166068 -1.2871742 1.7544933 0.9469183
external PRESSURE = -18.1360150 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.197E+01 -.348E+01 0.824E+01 -.818E+00 0.595E+01 -.132E+02 -.194E+01 -.383E+01 0.763E+01 -.119E-01 0.672E-02 -.541E-03
0.173E+02 0.295E+01 -.205E+02 -.178E+02 -.145E+01 0.207E+02 0.685E+00 -.225E+01 -.222E+00 -.212E-02 0.900E-02 0.739E-02
-.187E+02 -.979E+01 0.744E+01 0.181E+02 0.102E+02 -.763E+01 0.114E+01 -.597E+00 0.201E+00 0.108E-01 -.774E-03 -.175E-02
-.391E+01 0.371E-01 -.193E+02 0.370E+01 -.885E+00 0.200E+02 0.138E+00 0.166E+01 -.113E+01 -.351E-02 -.523E-02 0.667E-02
-.127E+02 0.968E+01 0.698E+01 0.101E+02 -.114E+02 -.480E+01 0.264E+01 0.164E+01 -.216E+01 -.201E-01 -.809E-02 0.109E-01
-.165E+02 -.354E+01 -.132E+02 0.177E+02 0.491E+01 0.136E+02 -.190E+01 -.211E+01 -.569E+00 -.730E-02 -.651E-02 0.306E-02
-.165E+02 0.443E+01 -.236E+02 0.159E+02 -.402E+01 0.235E+02 0.558E+00 -.266E+00 -.302E-01 -.192E-01 -.211E-02 -.637E-02
0.284E+02 0.723E+00 0.209E+01 -.320E+02 -.190E+01 -.350E+01 0.510E+01 0.186E+01 0.208E+01 0.292E-01 -.111E-01 0.573E-03
0.280E+02 -.182E+02 0.169E+02 -.301E+02 0.200E+02 -.168E+02 0.244E+01 -.163E+01 0.107E-01 -.154E-01 0.251E-01 0.275E-02
-.874E+01 0.169E+02 0.194E+02 0.980E+01 -.170E+02 -.197E+02 -.147E+01 0.128E+00 0.404E+00 -.143E-01 -.525E-02 -.261E-02
-.725E+01 0.691E+01 0.115E+02 0.925E+01 -.954E+01 -.122E+02 -.187E+01 0.240E+01 0.579E+00 -.576E-02 0.788E-02 -.411E-02
-.312E+01 -.131E+01 0.257E+01 0.304E+01 0.127E+01 -.247E+01 -.151E-02 0.129E-01 -.549E-02 0.211E-02 0.750E-03 -.305E-02
-.176E+02 -.634E+01 0.146E+02 0.195E+02 0.757E+01 -.161E+02 -.199E+01 -.131E+01 0.157E+01 -.156E-02 -.196E-02 -.542E-03
0.592E+01 0.167E-01 -.987E+01 -.616E+01 -.675E-01 0.926E+01 -.558E-01 0.696E-01 -.151E+00 0.528E-02 -.130E-02 -.362E-02
-.100E+01 0.760E+00 -.260E+01 0.120E+01 -.432E+00 0.238E+01 0.379E-01 0.105E+00 -.619E-02 -.217E-02 0.889E-03 -.333E-02
-.823E+01 -.167E+01 0.354E+01 0.808E+01 0.177E+01 -.352E+01 -.651E-01 0.107E+00 0.123E-01 -.880E-04 0.214E-02 -.129E-02
-.646E+01 -.211E+01 -.356E+01 0.639E+01 0.189E+01 0.363E+01 -.366E-01 -.928E-01 0.512E-01 -.280E-02 0.781E-03 0.395E-02
0.267E+01 0.237E+01 -.384E+01 -.273E+01 -.211E+01 0.373E+01 -.123E-01 0.446E-01 -.699E-02 0.225E-02 -.703E-03 0.170E-03
0.703E+01 0.208E+00 0.288E+01 -.675E+01 -.988E-01 -.280E+01 0.305E-01 -.258E-01 0.678E-01 -.391E-02 -.597E-02 0.407E-02
0.342E+01 -.716E+01 -.356E+01 -.390E+01 0.653E+01 0.341E+01 -.208E+00 -.411E+00 -.113E+00 0.301E-02 -.416E-02 0.563E-03
-.191E+01 -.236E+01 0.984E+00 0.161E+01 0.221E+01 -.133E+01 -.132E-01 -.608E-01 -.111E-01 0.507E-02 -.752E-03 -.121E-03
0.233E+01 -.208E+01 0.712E+01 -.248E+01 0.175E+01 -.683E+01 -.147E-01 -.634E-01 0.795E-01 0.213E-02 -.171E-02 0.348E-03
0.498E+01 0.678E+01 -.181E+02 -.451E+01 -.580E+01 0.161E+02 0.188E+00 0.294E+00 -.467E+00 0.131E-02 0.681E-02 -.109E-01
0.776E+01 -.147E+01 -.530E+01 -.747E+01 0.124E+01 0.500E+01 0.447E-01 -.762E-01 -.315E-01 0.262E-02 0.128E-02 0.105E-02
0.102E+02 0.632E+01 0.134E+01 -.100E+02 -.576E+01 -.117E+01 -.273E-01 0.142E+00 -.451E-01 0.378E-02 0.600E-02 0.149E-02
-.198E+01 0.201E+01 -.220E+00 0.200E+01 -.222E+01 0.445E+00 -.179E-01 0.671E-01 0.357E-01 0.315E-03 -.940E-03 0.106E-02
-.301E+01 0.499E+00 -.314E+01 0.290E+01 -.137E+00 0.311E+01 -.166E-01 0.411E-01 0.118E-01 -.150E-03 0.169E-02 0.280E-02
0.539E+01 0.159E+00 0.814E+01 -.565E+01 0.308E+00 -.787E+01 -.247E-01 0.320E-01 0.753E-01 0.265E-02 -.103E-02 0.222E-02
-.103E+01 0.291E+01 0.519E+01 0.124E+01 -.268E+01 -.500E+01 -.233E-02 -.154E-01 0.771E-02 0.197E-02 -.131E-02 -.136E-02
-----------------------------------------------------------------------------------------------
-.331E+01 0.413E+01 -.788E+01 -.322E-13 0.222E-14 -.160E-13 0.333E+01 -.413E+01 0.787E+01 -.376E-01 0.101E-01 0.951E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.69587 11.64044 7.22037 -0.805060 -1.355043 2.662220
14.81251 7.28706 9.68543 0.211641 -0.744394 -0.056745
7.02823 5.14940 5.36428 0.496032 -0.227862 0.003076
1.42412 3.92411 9.69775 -0.082112 0.805343 -0.397529
3.88966 0.84820 5.72363 0.021490 -0.122892 0.034517
6.96027 1.67197 10.14749 -0.719787 -0.745528 -0.194085
3.21667 0.06789 10.39743 -0.010834 0.137838 -0.103365
11.79544 0.55849 7.21299 1.468306 0.676650 0.669544
0.29157 8.92816 4.07467 0.302590 0.137079 0.090478
1.99809 5.52572 4.62677 -0.421131 0.012255 0.160822
1.20905 7.74920 3.75778 0.119847 -0.219205 -0.031458
7.57659 7.89809 2.07137 -0.075968 -0.022577 0.093850
4.97352 1.55087 4.86279 -0.130269 -0.078273 0.096525
12.47384 11.22065 10.10898 -0.289085 0.016956 -0.758274
1.75164 9.74832 0.48235 0.234495 0.433892 -0.225135
4.25738 8.88075 4.06724 -0.210209 0.212768 0.031873
4.02162 6.42739 8.86617 -0.104498 -0.315148 0.125547
10.09126 8.98489 10.06158 -0.072083 0.304564 -0.120080
14.62721 3.85552 6.09057 0.305312 0.077435 0.148889
12.80520 2.70707 7.99298 -0.685865 -1.037379 -0.260945
10.07352 3.99874 5.62444 -0.301677 -0.210688 -0.354537
11.72057 2.37513 3.94420 -0.158982 -0.395661 0.375961
0.24106 10.73698 8.96382 0.658788 1.281262 -2.559003
12.16533 4.51016 9.58886 0.339992 -0.307454 -0.336397
13.12311 9.58805 7.55126 0.116038 0.710849 0.121543
7.60615 10.28090 8.82431 -0.001864 -0.142199 0.261411
7.09124 7.53213 8.81154 -0.131825 0.404044 -0.019079
12.99429 -0.23357 3.88686 -0.278863 0.497367 0.345889
8.56438 2.07619 3.56903 0.205581 0.216001 0.194486
-----------------------------------------------------------------------------------
total drift: -0.011866 0.012735 -0.001738
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -31.4496582111 eV
energy without entropy= -31.1176393247 energy(sigma->0) = -31.33898525
d Force = 0.3455305E-01[ 0.824E-01,-0.133E-01] d Energy = 0.3493662E-01-0.384E-03
d Force =-0.2520093E+01[-0.283E+01,-0.221E+01] d Ewald =-0.2522726E+01 0.263E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.144E+01 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 158.6268
eigenvalue spectrum of G is936.1352304.9388 73.8191 73.8191 25.3996 0.5931 1.6696 5.6334 5.6334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2781594E+00 (-0.1214133E+02)
number of electron 63.9999990 magnetization
augmentation part -0.4633813 magnetization
free energy = -0.311714918017E+02 energy without entropy= -0.308502114662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4687473E+01 (-0.2489304E+01)
number of electron 63.9999976 magnetization
augmentation part -1.3771129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0754
0.0754
free energy = -0.358589644970E+02 energy without entropy= -0.357572076864E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.9103884E+00 (-0.1618713E+01)
number of electron 63.9999981 magnetization
augmentation part -0.5691875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0970
0.1401 0.0540
free energy = -0.349485760755E+02 energy without entropy= -0.349101422918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1687903E+01 (-0.7671402E+00)
number of electron 63.9999990 magnetization
augmentation part -0.4250283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0866
0.1463 0.0757 0.0378
free energy = -0.332606731091E+02 energy without entropy= -0.331653815774E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.1855728E+01 (-0.1962284E+00)
number of electron 63.9999992 magnetization
augmentation part -0.5472249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1777
0.4860 0.1058 0.0836 0.0353
free energy = -0.314049455536E+02 energy without entropy= -0.310879629203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1475365E+00 (-0.1102057E+00)
number of electron 63.9999988 magnetization
augmentation part -0.4027913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1734
0.5114 0.1439 0.1065 0.0700 0.0352
free energy = -0.315524820586E+02 energy without entropy= -0.312797266672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.9416072E-01 (-0.7504801E-01)
number of electron 63.9999993 magnetization
augmentation part -0.8032909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1687
0.5387 0.2198 0.1171 0.0709 0.0351 0.0304
free energy = -0.316466427762E+02 energy without entropy= -0.313996632744E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2216446E+00 (-0.8339661E-01)
number of electron 63.9999989 magnetization
augmentation part -0.5489170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1722
0.4964 0.2935 0.1644 0.1154 0.0717 0.0352 0.0289
free energy = -0.314249981282E+02 energy without entropy= -0.310865552956E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 587
total energy-change (2. order) :-0.3054392E-01 (-0.1482434E-01)
number of electron 63.9999990 magnetization
augmentation part -0.5497909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1886
0.4634 0.4634 0.2475 0.1028 0.0975 0.0699 0.0352 0.0289
free energy = -0.314555420446E+02 energy without entropy= -0.311098645774E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3176125E-02 (-0.1499896E-01)
number of electron 63.9999989 magnetization
augmentation part -0.5470697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2152
0.6061 0.6061 0.2745 0.1311 0.1147 0.0735 0.0670 0.0352 0.0289
free energy = -0.314587181695E+02 energy without entropy= -0.311134956888E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) : 0.4165972E-02 (-0.6163390E-02)
number of electron 63.9999991 magnetization
augmentation part -0.5069821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2541
0.7991 0.7991 0.3096 0.1999 0.1330 0.0960 0.0755 0.0647 0.0352 0.0289
free energy = -0.314545521972E+02 energy without entropy= -0.311239741732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1247577E-03 (-0.5094698E-02)
number of electron 63.9999989 magnetization
augmentation part -0.5624130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2850
0.9840 0.9840 0.3037 0.3037 0.1325 0.1325 0.0909 0.0754 0.0641 0.0352
0.0289
free energy = -0.314544274395E+02 energy without entropy= -0.311100535120E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.1203436E-02 (-0.3460274E-02)
number of electron 63.9999990 magnetization
augmentation part -0.5397100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3273
1.2448 1.2448 0.3724 0.3724 0.1692 0.1272 0.1102 0.0352 0.0289 0.0833
0.0758 0.0638
free energy = -0.314532240035E+02 energy without entropy= -0.311109686718E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.1125150E-03 (-0.2479681E-02)
number of electron 63.9999990 magnetization
augmentation part -0.5622127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3314
1.3028 1.3028 0.4093 0.4093 0.1881 0.1745 0.1236 0.1111 0.0352 0.0289
0.0639 0.0831 0.0763
free energy = -0.314531114885E+02 energy without entropy= -0.311033570641E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1727825E-03 (-0.1155045E-02)
number of electron 63.9999989 magnetization
augmentation part -0.5708780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3549
1.7494 1.0630 0.6551 0.4056 0.2695 0.1783 0.1269 0.1269 0.0352 0.0289
0.1059 0.0639 0.0761 0.0833
free energy = -0.314532842710E+02 energy without entropy= -0.311009080487E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.8364528E-03 (-0.4824724E-03)
number of electron 63.9999991 magnetization
augmentation part -0.5567583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3886
2.0206 0.9912 0.9912 0.4611 0.2749 0.2749 0.1756 0.0352 0.0289 0.1235
0.1235 0.1043 0.0639 0.0761 0.0836
free energy = -0.314524478183E+02 energy without entropy= -0.311052107292E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3989701E-03 (-0.2259739E-03)
number of electron 63.9999990 magnetization
augmentation part -0.5479079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4022
2.1970 1.0386 1.0386 0.5353 0.3009 0.3009 0.2094 0.1719 0.0352 0.0289
0.1248 0.1248 0.1046 0.0639 0.0761 0.0835
free energy = -0.314528467884E+02 energy without entropy= -0.311093079712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1169190E-03 (-0.1011759E-03)
number of electron 63.9999990 magnetization
augmentation part -0.5534636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4248
2.4256 1.0531 1.0531 0.6557 0.3709 0.3709 0.2882 0.1947 0.1684 0.0352
0.0289 0.1244 0.1244 0.0639 0.0761 0.0835 0.1046
free energy = -0.314527298694E+02 energy without entropy= -0.311064049443E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2347854E-03 (-0.6476698E-04)
number of electron 63.9999990 magnetization
augmentation part -0.5604779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4228
2.4909 1.0835 1.0835 0.6615 0.4315 0.3554 0.2820 0.2318 0.1748 0.1748
0.0352 0.0289 0.1244 0.1244 0.0639 0.0761 0.0835 0.1045
free energy = -0.314529646547E+02 energy without entropy= -0.311040073654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 20) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2436092E-04 (-0.1844859E-04)
number of electron 63.9999990 magnetization
augmentation part -0.5585285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4386
2.5649 1.1657 1.1657 0.6389 0.6389 0.3500 0.3500 0.3064 0.1950 0.0352
0.0289 0.1714 0.0639 0.0761 0.0835 0.1244 0.1244 0.1045 0.1450
free energy = -0.314529890157E+02 energy without entropy= -0.311045822885E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1391406E-04 (-0.7529760E-05)
number of electron 63.9999990 magnetization
augmentation part -0.5587328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4738
2.7268 1.3650 1.3650 0.7527 0.7527 0.3826 0.3826 0.3293 0.2713 0.1956
0.0352 0.0289 0.1698 0.0639 0.0761 0.0835 0.1045 0.1243 0.1243 0.1410
free energy = -0.314530029297E+02 energy without entropy= -0.311048447270E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 22) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.2031979E-04 (-0.3188975E-05)
number of electron 63.9999990 magnetization
augmentation part -0.5579687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4839
2.8311 1.7161 1.1289 0.7935 0.7935 0.4494 0.3663 0.3663 0.3116 0.2601
0.1949 0.0352 0.0289 0.1698 0.0639 0.0761 0.0835 0.1045 0.1243 0.1243
0.1401
free energy = -0.314530232495E+02 energy without entropy= -0.311049006243E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 23) ---------------------------------------
eigenvalue-minimisations : 258
total energy-change (2. order) :-0.5087997E-05 (-0.1605323E-05)
number of electron 63.9999990 magnetization
augmentation part -0.5579687 magnetization
free energy = -0.314530283375E+02 energy without entropy= -0.311050850371E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8169 2 -73.9378 3 -73.9825 4 -96.2733 5 -95.6880
6 -96.0233 7 -95.9680 8 -96.2991 9 -95.6270 10 -78.9029
11 -40.7778 12 -40.6033 13 -41.1083 14 -40.6043 15 -40.0765
16 -40.3389 17 -40.4224 18 -40.8514 19 -40.7875 20 -40.4321
21 -40.9040 22 -40.9797 23 -40.7285 24 -40.6376 25 -40.8763
26 -40.5173 27 -40.9393 28 -40.4351 29 -40.6069
E-fermi : -4.8006 XC(G=0): -3.2588 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6679 2.00000
2 -16.3411 2.00000
3 -16.2707 2.00000
4 -16.2591 2.00000
5 -12.6014 2.00000
6 -12.3498 2.00000
7 -11.6588 2.00000
8 -11.5903 2.00000
9 -11.4698 2.00000
10 -11.3586 2.00000
11 -7.2777 2.00000
12 -7.0395 2.00000
13 -6.6915 2.00000
14 -6.1371 2.00000
15 -5.8240 2.00000
16 -5.6818 2.00000
17 -5.5752 2.00000
18 -5.3064 2.00203
19 -5.2599 2.00547
20 -5.1747 2.02374
21 -5.1561 2.03061
22 -5.1141 2.04913
23 -5.0350 2.07000
24 -4.9800 2.02179
25 -4.9628 1.98550
26 -4.9079 1.77909
27 -4.9008 1.74089
28 -4.8744 1.57965
29 -4.8702 1.55105
30 -4.8604 1.48143
31 -4.8358 1.29299
32 -4.8163 1.13198
33 -4.7876 0.89033
34 -4.7710 0.75211
35 -4.7596 0.66087
36 -4.7438 0.54032
37 -4.7233 0.39647
38 -4.7012 0.26309
39 -4.6631 0.08890
40 -4.6526 0.05366
41 -4.6096 -0.03969
42 -4.5555 -0.07092
43 -4.5106 -0.05962
44 -4.4637 -0.03845
45 -4.3965 -0.01494
46 -4.3824 -0.01178
47 -4.3138 -0.00309
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6678 2.00000
2 -16.3411 2.00000
3 -16.2707 2.00000
4 -16.2591 2.00000
5 -12.6014 2.00000
6 -12.3497 2.00000
7 -11.6588 2.00000
8 -11.5903 2.00000
9 -11.4698 2.00000
10 -11.3586 2.00000
11 -7.2777 2.00000
12 -7.0395 2.00000
13 -6.6911 2.00000
14 -6.1409 2.00000
15 -5.8214 2.00000
16 -5.6827 2.00000
17 -5.5815 2.00000
18 -5.3162 2.00162
19 -5.2614 2.00532
20 -5.1834 2.02091
21 -5.1491 2.03349
22 -5.0935 2.05843
23 -5.0368 2.07029
24 -4.9765 2.01529
25 -4.9193 1.83404
26 -4.9092 1.78565
27 -4.8960 1.71401
28 -4.8801 1.61757
29 -4.8594 1.47442
30 -4.8473 1.38355
31 -4.8231 1.18918
32 -4.8148 1.11946
33 -4.7853 0.87050
34 -4.7848 0.86648
35 -4.7632 0.68965
36 -4.7310 0.44854
37 -4.7237 0.39914
38 -4.7062 0.29091
39 -4.6929 0.21879
40 -4.6562 0.06536
41 -4.6404 0.01945
42 -4.5609 -0.07070
43 -4.5028 -0.05626
44 -4.4754 -0.04373
45 -4.3992 -0.01562
46 -4.3737 -0.01010
47 -4.3187 -0.00344
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6678 2.00000
2 -16.3411 2.00000
3 -16.2707 2.00000
4 -16.2591 2.00000
5 -12.6014 2.00000
6 -12.3498 2.00000
7 -11.6588 2.00000
8 -11.5903 2.00000
9 -11.4698 2.00000
10 -11.3586 2.00000
11 -7.2776 2.00000
12 -7.0394 2.00000
13 -6.6911 2.00000
14 -6.1367 2.00000
15 -5.8274 2.00000
16 -5.6797 2.00000
17 -5.5749 2.00000
18 -5.2962 2.00256
19 -5.2642 2.00502
20 -5.1734 2.02419
21 -5.1492 2.03344
22 -5.1102 2.05096
23 -5.0423 2.07083
24 -5.0043 2.05387
25 -4.9520 1.95631
26 -4.9161 1.81938
27 -4.8962 1.71550
28 -4.8803 1.61850
29 -4.8686 1.54011
30 -4.8645 1.51101
31 -4.8402 1.32760
32 -4.8140 1.11304
33 -4.7867 0.88238
34 -4.7679 0.72737
35 -4.7515 0.59765
36 -4.7213 0.38383
37 -4.7089 0.30713
38 -4.7012 0.26295
39 -4.6639 0.09179
40 -4.6601 0.07839
41 -4.6097 -0.03945
42 -4.5670 -0.06985
43 -4.5153 -0.06153
44 -4.4621 -0.03776
45 -4.3964 -0.01493
46 -4.3859 -0.01252
47 -4.3159 -0.00324
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6677 2.00000
2 -16.3411 2.00000
3 -16.2706 2.00000
4 -16.2591 2.00000
5 -12.6014 2.00000
6 -12.3497 2.00000
7 -11.6589 2.00000
8 -11.5903 2.00000
9 -11.4698 2.00000
10 -11.3586 2.00000
11 -7.2776 2.00000
12 -7.0394 2.00000
13 -6.6908 2.00000
14 -6.1404 2.00000
15 -5.8248 2.00000
16 -5.6809 2.00000
17 -5.5814 2.00000
18 -5.3061 2.00205
19 -5.2658 2.00486
20 -5.1771 2.02293
21 -5.1414 2.03678
22 -5.0991 2.05598
23 -5.0328 2.06956
24 -4.9995 2.04912
25 -4.9251 1.85971
26 -4.9026 1.75098
27 -4.8933 1.69865
28 -4.8745 1.58061
29 -4.8690 1.54297
30 -4.8466 1.37805
31 -4.8323 1.26427
32 -4.8140 1.11297
33 -4.7853 0.87037
34 -4.7613 0.67407
35 -4.7591 0.65667
36 -4.7431 0.53481
37 -4.7257 0.41269
38 -4.7024 0.26957
39 -4.6869 0.18924
40 -4.6538 0.05759
41 -4.6427 0.02542
42 -4.5647 -0.07024
43 -4.5035 -0.05657
44 -4.4735 -0.04284
45 -4.3959 -0.01479
46 -4.3805 -0.01139
47 -4.3185 -0.00342
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.919 16.715 -0.000 0.001 -0.000 0.001 -0.001 0.000
16.715 20.074 -0.000 0.001 -0.000 0.001 -0.002 0.000
-0.000 -0.000 -7.342 0.000 0.001 -10.182 0.001 0.001
0.001 0.001 0.000 -7.351 -0.004 0.001 -10.195 -0.007
-0.000 -0.000 0.001 -0.004 -7.344 0.001 -0.007 -10.185
0.001 0.001 -10.182 0.001 0.001 -13.472 0.001 0.002
-0.001 -0.002 0.001 -10.195 -0.007 0.001 -13.493 -0.010
0.000 0.000 0.001 -0.007 -10.185 0.002 -0.010 -13.477
total augmentation occupancy for first ion, spin component: 1
2.709 -0.378 -0.083 0.184 -0.019 0.009 -0.021 0.002
-0.378 0.121 0.114 -0.247 0.036 -0.010 0.021 -0.004
-0.083 0.114 1.119 -0.058 0.026 -0.025 0.030 -0.010
0.184 -0.247 -0.058 1.138 -0.067 0.030 -0.077 0.012
-0.019 0.036 0.026 -0.067 1.081 -0.010 0.012 -0.017
0.009 -0.010 -0.025 0.030 -0.010 0.002 -0.003 0.001
-0.021 0.021 0.030 -0.077 0.012 -0.003 0.006 -0.001
0.002 -0.004 -0.010 0.012 -0.017 0.001 -0.001 0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -283.05157 29.40032 -318.91142 -34.78092 -48.96106 -22.49230
Hartree 302.20941 594.00088 282.86138 -26.21536 -37.24465 -11.15206
E(xc) -193.81604 -193.51689 -193.76781 0.06714 -0.15466 -0.03242
Local -651.15449 -1259.11212 -585.28908 61.39722 85.33844 39.08754
n-local 169.56433 168.17792 164.01612 -0.43480 0.26365 -3.85051
augment -34.17092 -33.95771 -32.73415 -0.08249 0.04502 0.95913
Kinetic 663.24641 661.06132 656.23851 -0.79787 3.19316 -1.65035
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.7035799 -28.4769882 -22.1171559 -0.8470934 2.4799009 0.8690303
in kB -16.0986036 -21.1227708 -16.4053731 -0.6283305 1.8394634 0.6446021
external PRESSURE = -17.8755825 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.263E+01 -.426E+01 0.116E+02 -.139E+01 0.764E+01 -.186E+02 -.187E+01 -.493E+01 0.105E+02 -.137E-01 -.619E-02 0.630E-03
0.166E+02 0.452E+01 -.200E+02 -.171E+02 -.320E+01 0.200E+02 0.601E+00 -.200E+01 -.799E-01 -.670E-02 0.664E-02 -.868E-02
-.195E+02 -.968E+01 0.759E+01 0.190E+02 0.101E+02 -.776E+01 0.943E+00 -.581E+00 0.164E+00 0.140E-01 -.319E-02 0.360E-02
-.309E+01 -.128E+01 -.192E+02 0.298E+01 0.858E+00 0.198E+02 0.509E-02 0.965E+00 -.990E+00 -.899E-02 0.164E-02 -.297E-02
-.114E+02 0.100E+02 0.657E+01 0.871E+01 -.117E+02 -.454E+01 0.261E+01 0.151E+01 -.191E+01 0.199E-03 -.464E-02 0.234E-02
-.150E+02 -.325E+01 -.135E+02 0.160E+02 0.446E+01 0.139E+02 -.149E+01 -.186E+01 -.645E+00 0.796E-02 -.102E-02 -.172E-02
-.184E+02 0.361E+01 -.248E+02 0.185E+02 -.337E+01 0.249E+02 -.358E+00 -.113E+00 -.324E+00 -.320E-02 -.296E-02 -.151E-02
0.263E+02 0.572E+00 0.298E+01 -.296E+02 -.122E+01 -.392E+01 0.484E+01 0.103E+01 0.133E+01 -.326E-03 -.341E-02 0.796E-03
0.286E+02 -.181E+02 0.164E+02 -.307E+02 0.198E+02 -.160E+02 0.244E+01 -.155E+01 -.319E+00 -.108E-01 0.107E-01 0.492E-02
-.816E+01 0.167E+02 0.189E+02 0.915E+01 -.168E+02 -.192E+02 -.134E+01 0.170E+00 0.353E+00 -.181E-01 -.241E-02 0.132E-01
-.733E+01 0.685E+01 0.110E+02 0.935E+01 -.942E+01 -.116E+02 -.191E+01 0.237E+01 0.550E+00 -.406E-02 0.650E-02 -.303E-03
-.312E+01 -.134E+01 0.255E+01 0.304E+01 0.131E+01 -.246E+01 -.828E-03 0.133E-01 -.530E-02 0.183E-02 0.822E-03 0.721E-03
-.177E+02 -.612E+01 0.147E+02 0.197E+02 0.745E+01 -.164E+02 -.205E+01 -.132E+01 0.163E+01 0.205E-02 -.938E-03 0.363E-03
0.641E+01 -.427E+00 -.997E+01 -.662E+01 0.291E+00 0.932E+01 -.537E-01 0.537E-01 -.140E+00 -.670E-03 0.180E-03 -.371E-03
-.119E+01 0.630E+00 -.259E+01 0.135E+01 -.313E+00 0.239E+01 0.292E-01 0.104E+00 -.419E-02 -.180E-02 0.873E-03 -.151E-02
-.810E+01 -.193E+01 0.352E+01 0.797E+01 0.201E+01 -.350E+01 -.604E-01 0.106E+00 0.115E-01 0.870E-03 0.260E-02 0.553E-03
-.586E+01 -.176E+01 -.364E+01 0.596E+01 0.164E+01 0.369E+01 -.123E-01 -.744E-01 0.463E-01 -.136E-02 0.315E-03 0.429E-03
0.257E+01 0.226E+01 -.391E+01 -.271E+01 -.204E+01 0.378E+01 -.188E-01 0.417E-01 -.913E-02 0.231E-02 0.172E-02 -.719E-03
0.662E+01 -.675E-01 0.316E+01 -.643E+01 0.107E+00 -.298E+01 0.212E-01 -.325E-01 0.806E-01 -.339E-02 -.147E-02 0.196E-02
0.384E+01 -.570E+01 -.302E+01 -.426E+01 0.525E+01 0.287E+01 -.156E+00 -.279E+00 -.703E-01 -.237E-03 -.898E-03 -.638E-03
-.150E+01 -.269E+01 0.974E+00 0.133E+01 0.248E+01 -.132E+01 0.129E-02 -.725E-01 -.943E-02 0.983E-04 -.944E-03 0.329E-03
0.210E+01 -.204E+01 0.718E+01 -.228E+01 0.180E+01 -.682E+01 -.234E-01 -.552E-01 0.870E-01 -.254E-03 -.181E-02 0.190E-03
0.605E+01 0.901E+01 -.220E+02 -.555E+01 -.788E+01 0.196E+02 0.256E+00 0.423E+00 -.744E+00 -.228E-02 -.138E-02 -.451E-03
0.760E+01 -.114E+01 -.510E+01 -.729E+01 0.927E+00 0.481E+01 0.428E-01 -.706E-01 -.257E-01 0.385E-03 -.442E-03 -.608E-03
0.965E+01 0.666E+01 0.132E+01 -.966E+01 -.594E+01 -.106E+01 -.617E-01 0.182E+00 -.324E-01 -.135E-04 0.163E-03 0.330E-03
-.167E+01 0.201E+01 -.332E+00 0.174E+01 -.215E+01 0.573E+00 -.592E-02 0.763E-01 0.333E-01 0.230E-02 0.144E-02 -.715E-03
-.320E+01 0.176E+00 -.323E+01 0.298E+01 0.785E-01 0.320E+01 -.291E-01 0.239E-01 0.120E-01 0.219E-02 0.413E-03 -.638E-03
0.521E+01 -.172E+00 0.794E+01 -.547E+01 0.566E+00 -.762E+01 -.244E-01 0.175E-01 0.795E-01 -.139E-02 0.301E-04 0.546E-03
-.122E+01 0.284E+01 0.521E+01 0.137E+01 -.262E+01 -.504E+01 -.896E-02 -.199E-01 0.663E-02 0.207E-02 -.115E-02 0.729E-03
-----------------------------------------------------------------------------------------------
-.225E+01 0.589E+01 -.961E+01 -.386E-13 -.666E-14 0.622E-14 0.230E+01 -.588E+01 0.960E+01 -.409E-01 0.123E-02 0.108E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.71254 11.59974 7.32517 -0.650482 -1.561264 3.484610
14.81914 7.31977 9.72257 0.172881 -0.672840 -0.036724
6.98999 5.14779 5.35053 0.419139 -0.211779 -0.003758
1.39783 3.84215 9.69995 -0.115852 0.540303 -0.383103
3.89658 0.86889 5.72151 -0.109214 -0.167500 0.114516
7.03937 1.75460 10.15229 -0.542390 -0.656753 -0.219413
3.13570 0.01912 10.36220 -0.284615 0.127718 -0.211733
11.62937 0.51362 7.13322 1.465638 0.373176 0.395443
0.26439 8.92500 4.06040 0.328953 0.108323 0.044566
2.04545 5.53195 4.60717 -0.372023 0.041635 0.137150
1.20616 7.75952 3.75664 0.099947 -0.192784 -0.044317
7.58463 7.90027 2.06167 -0.078474 -0.021111 0.093058
4.97588 1.55064 4.86430 0.025749 0.003902 -0.000496
12.59105 11.09573 10.02837 -0.261754 -0.083378 -0.797788
1.72651 9.70424 0.51352 0.186938 0.422557 -0.208929
4.26866 8.85990 4.06297 -0.192451 0.192370 0.028406
4.06745 6.48217 8.85309 0.090950 -0.195827 0.092504
10.06048 8.94061 10.06580 -0.153013 0.264000 -0.137764
14.61102 3.84434 6.11602 0.208517 0.004756 0.266253
12.87631 2.76985 7.95898 -0.575936 -0.721619 -0.221580
10.11593 4.00310 5.66471 -0.169321 -0.280388 -0.358780
11.74063 2.40688 3.93659 -0.209192 -0.304090 0.449801
0.33306 10.81849 8.90451 0.754550 1.544710 -3.216450
12.13322 4.56897 9.64732 0.347446 -0.281645 -0.322234
13.00227 9.69001 7.67088 -0.075833 0.900688 0.227643
7.62340 10.28713 8.80312 0.067229 -0.063264 0.274533
7.07658 7.47304 8.81431 -0.245321 0.278573 -0.018526
13.02259 -0.26875 3.85478 -0.277902 0.411538 0.395672
8.53318 2.08015 3.56437 0.145837 0.199988 0.177436
-----------------------------------------------------------------------------------
total drift: 0.008179 0.015632 -0.007570
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -31.4530283375 eV
energy without entropy= -31.1050850371 energy(sigma->0) = -31.33704724
d Force = 0.5733990E-02[ 0.221E+00,-0.210E+00] d Energy = 0.3370126E-02 0.236E-02
d Force = 0.2878465E+01[ 0.156E+01, 0.420E+01] d Ewald = 0.2911416E+01-0.330E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.183E+01 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 168.9656
eigenvalue spectrum of G is903.2145 40.3278 40.3278 0.7203 6.7882 22.4148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.4260303E+01 (-0.5271377E+02)
number of electron 63.9999976 magnetization
augmentation part -0.7174447 magnetization
free energy = -0.271927199723E+02 energy without entropy= -0.268553482799E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.3357777E+02 (-0.2092189E+02)
number of electron 63.9999963 magnetization
augmentation part -1.0337353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2782
0.2782
free energy = -0.607704861752E+02 energy without entropy= -0.607634184246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) : 0.1152986E+02 (-0.1125409E+02)
number of electron 63.9999977 magnetization
augmentation part 0.2182451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2519
0.3431 0.1608
free energy = -0.492406281607E+02 energy without entropy= -0.491346529207E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) : 0.1056598E+02 (-0.3110589E+01)
number of electron 63.9999955 magnetization
augmentation part 0.1382455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1995
0.2507 0.2507 0.0969
free energy = -0.386746519102E+02 energy without entropy= -0.386475734706E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.6124827E+01 (-0.7904765E+00)
number of electron 63.9999969 magnetization
augmentation part 0.5888480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1537
0.2235 0.2235 0.1015 0.0662
free energy = -0.325498244393E+02 energy without entropy= -0.326644975616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) : 0.1475444E+01 (-0.2766529E+00)
number of electron 63.9999967 magnetization
augmentation part 0.0148643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2473
0.3702 0.3702 0.3363 0.1201 0.0395
free energy = -0.310743807370E+02 energy without entropy= -0.308585305092E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1554543E+01 (-0.1273214E+01)
number of electron 63.9999994 magnetization
augmentation part -1.2342399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2457
0.5048 0.5048 0.1476 0.1393 0.1393 0.0386
free energy = -0.326289232860E+02 energy without entropy= -0.326732429330E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.7853470E+00 (-0.8240515E+00)
number of electron 63.9999983 magnetization
augmentation part -1.7047681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2226
0.4297 0.4297 0.2056 0.2056 0.1246 0.1246 0.0388
free energy = -0.318435762754E+02 energy without entropy= -0.317347099745E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2010811E+01 (-0.4081183E+00)
number of electron 63.9999993 magnetization
augmentation part -0.4536351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2104
0.4185 0.3399 0.3399 0.1767 0.1767 0.1143 0.0388 0.0783
free energy = -0.298327651281E+02 energy without entropy= -0.297690268068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4797306E+00 (-0.2635450E+00)
number of electron 63.9999963 magnetization
augmentation part -0.6171003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2063
0.4027 0.4027 0.3266 0.1809 0.1809 0.1531 0.0388 0.0926 0.0785
free energy = -0.293530345572E+02 energy without entropy= -0.289671960756E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2238699E-01 (-0.1044034E+00)
number of electron 63.9999977 magnetization
augmentation part -0.2862728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2199
0.4843 0.4843 0.2650 0.1734 0.1734 0.1976 0.1976 0.1139 0.0388 0.0700
free energy = -0.293754215438E+02 energy without entropy= -0.290876192645E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4128841E-01 (-0.9865611E-02)
number of electron 63.9999977 magnetization
augmentation part -0.3020502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2744
0.7518 0.7518 0.2786 0.2786 0.1883 0.1883 0.2092 0.1551 0.1072 0.0388
0.0711
free energy = -0.293341331372E+02 energy without entropy= -0.290356216499E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.9901253E-01 (-0.1814779E-01)
number of electron 63.9999972 magnetization
augmentation part -0.1655214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2964
0.9309 0.9309 0.1923 0.1923 0.2833 0.2515 0.2515 0.2022 0.0388 0.1061
0.1061 0.0707
free energy = -0.294331456685E+02 energy without entropy= -0.291961677380E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3919747E-01 (-0.1419202E-01)
number of electron 63.9999975 magnetization
augmentation part -0.1737253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3185
1.0988 1.0988 0.3023 0.3023 0.2578 0.2578 0.1892 0.1892 0.0388 0.0709
0.1241 0.1050 0.1050
free energy = -0.293939482008E+02 energy without entropy= -0.291386163030E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 15) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.1369713E+00 (-0.1792765E-01)
number of electron 63.9999974 magnetization
augmentation part -0.3393955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3315
1.2096 1.2096 0.3525 0.3525 0.1878 0.1878 0.2538 0.2538 0.1923 0.0388
0.1281 0.0709 0.1073 0.0956
free energy = -0.292569768686E+02 energy without entropy= -0.289327972992E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1333532E-01 (-0.4065944E-01)
number of electron 63.9999968 magnetization
augmentation part -0.6469945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3262
1.2437 1.2437 0.3482 0.3482 0.2658 0.2658 0.1884 0.1884 0.2268 0.0388
0.1325 0.1325 0.0708 0.1052 0.0948
free energy = -0.292436415484E+02 energy without entropy= -0.288211662510E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 17) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) : 0.1344054E-01 (-0.1537052E-02)
number of electron 63.9999969 magnetization
augmentation part -0.6414939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3286
1.2533 1.2533 0.4073 0.4073 0.2802 0.2802 0.1873 0.1873 0.2401 0.1637
0.1637 0.0388 0.0708 0.1226 0.1075 0.0944
free energy = -0.292302010108E+02 energy without entropy= -0.288090000624E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2860775E-02 (-0.1335049E-02)
number of electron 63.9999970 magnetization
augmentation part -0.6362859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3598
1.3390 1.3390 0.6005 0.6005 0.3239 0.3239 0.1875 0.1875 0.2408 0.2408
0.0388 0.1562 0.1330 0.1330 0.0708 0.1066 0.0943
free energy = -0.292330617860E+02 energy without entropy= -0.288176523363E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 19) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.1534988E-02 (-0.2473611E-01)
number of electron 63.9999974 magnetization
augmentation part -0.4938006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3689
1.4274 1.4274 0.6789 0.6789 0.3401 0.3401 0.2617 0.2617 0.1875 0.1875
0.1596 0.1596 0.0388 0.1302 0.0708 0.1065 0.0948 0.0891
free energy = -0.292315267977E+02 energy without entropy= -0.288610351349E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 20) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2851470E-01 (-0.6951706E-02)
number of electron 63.9999978 magnetization
augmentation part -0.4214226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4015
1.6104 1.6104 0.7198 0.7198 0.4798 0.4798 0.2814 0.2814 0.1875 0.1875
0.1954 0.1954 0.0388 0.0708 0.1314 0.1264 0.0948 0.1119 0.1059
free energy = -0.292600414962E+02 energy without entropy= -0.289249963508E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 21) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2715916E-01 (-0.2997488E-01)
number of electron 63.9999974 magnetization
augmentation part -0.5387700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3959
1.6444 1.6444 0.7404 0.7404 0.4880 0.4880 0.2900 0.2900 0.1875 0.1875
0.2092 0.2092 0.0388 0.1389 0.1322 0.1322 0.0708 0.1065 0.0943 0.0851
free energy = -0.292872006537E+02 energy without entropy= -0.289377655707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 22) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) : 0.5700740E-01 (-0.3634840E-02)
number of electron 63.9999975 magnetization
augmentation part -0.5497185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4196
2.1669 1.2831 0.7991 0.7991 0.5988 0.5988 0.3239 0.3239 0.1875 0.1875
0.2591 0.2591 0.0388 0.1798 0.1798 0.0708 0.1281 0.1281 0.1066 0.0960
0.0960
free energy = -0.292301932534E+02 energy without entropy= -0.288623250357E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 23) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4086310E-02 (-0.4856237E-02)
number of electron 63.9999977 magnetization
augmentation part -0.6016853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4293
2.3637 1.0847 0.9444 0.9444 0.6203 0.6203 0.3638 0.3638 0.2698 0.2698
0.1875 0.1875 0.1994 0.1994 0.0388 0.1625 0.0708 0.1280 0.1280 0.1065
0.0954 0.0954
free energy = -0.292261069431E+02 energy without entropy= -0.288393788021E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 24) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8789330E-02 (-0.1416335E-02)
number of electron 63.9999974 magnetization
augmentation part -0.6349293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4467
2.4245 1.1482 1.1482 1.0305 0.6323 0.6323 0.4218 0.4218 0.2849 0.2849
0.1875 0.1875 0.2259 0.2259 0.0388 0.1776 0.1776 0.0708 0.1281 0.1281
0.1066 0.0956 0.0956
free energy = -0.292348962733E+02 energy without entropy= -0.288327424067E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 25) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.6449817E-04 (-0.4233261E-03)
number of electron 63.9999974 magnetization
augmentation part -0.5995680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4622
2.5711 1.2586 1.2586 0.9149 0.6695 0.6695 0.5022 0.5022 0.3040 0.3040
0.1875 0.1875 0.2624 0.2624 0.2222 0.0388 0.1829 0.1694 0.0708 0.1281
0.1281 0.1066 0.0956 0.0956
free energy = -0.292349607715E+02 energy without entropy= -0.288428481532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 26) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3874181E-02 (-0.5249626E-03)
number of electron 63.9999974 magnetization
augmentation part -0.6038764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4666
2.4955 1.3197 1.3197 0.8867 0.6648 0.6648 0.6323 0.6323 0.1875 0.1875
0.3185 0.3185 0.2864 0.2864 0.2255 0.2255 0.0388 0.1776 0.1720 0.0708
0.1281 0.1281 0.1066 0.0956 0.0956
free energy = -0.292310865905E+02 energy without entropy= -0.288331370527E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 27) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1085519E-02 (-0.1072609E-02)
number of electron 63.9999974 magnetization
augmentation part -0.5698115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4919
2.5879 1.5641 1.5641 0.8993 0.7127 0.7127 0.6414 0.6414 0.3841 0.3841
0.2898 0.2898 0.1875 0.1875 0.2555 0.2555 0.2159 0.0388 0.1830 0.1700
0.0708 0.1281 0.1281 0.1066 0.0956 0.0956
free energy = -0.292300010715E+02 energy without entropy= -0.288381913816E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 28) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) :-0.5071470E-02 (-0.3057215E-03)
number of electron 63.9999974 magnetization
augmentation part -0.5871070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5173
2.6461 1.8295 1.8295 0.8914 0.8209 0.8209 0.6375 0.6375 0.4264 0.4264
0.1875 0.1875 0.2971 0.2971 0.2863 0.2863 0.2304 0.0388 0.2112 0.1829
0.1702 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956
free energy = -0.292350725411E+02 energy without entropy= -0.288384900189E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 29) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.9952482E-03 (-0.1481287E-03)
number of electron 63.9999974 magnetization
augmentation part -0.5697570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5373
2.7592 2.0280 2.0280 0.8927 0.8927 0.7727 0.6448 0.6448 0.4977 0.4977
0.3421 0.3421 0.1875 0.1875 0.2919 0.2919 0.2573 0.2573 0.0388 0.2122
0.1831 0.1701 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956
free energy = -0.292340772929E+02 energy without entropy= -0.288433865366E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 30) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.5993846E-04 (-0.6050978E-04)
number of electron 63.9999974 magnetization
augmentation part -0.5684536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5373
2.7102 2.0827 2.0827 0.9311 0.9311 0.6485 0.6485 0.6422 0.5820 0.5820
0.3750 0.3750 0.2926 0.2926 0.1875 0.1875 0.2786 0.2786 0.2450 0.0388
0.2125 0.1829 0.1701 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956
free energy = -0.292340173544E+02 energy without entropy= -0.288422219457E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 31) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1950319E-03 (-0.6120284E-04)
number of electron 63.9999974 magnetization
augmentation part -0.5634779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5642
2.8060 2.2599 2.2599 1.0138 1.0138 0.6468 0.6468 0.7331 0.6705 0.6705
0.4092 0.4092 0.1875 0.1875 0.2935 0.2935 0.3304 0.3304 0.2743 0.2607
0.0388 0.2123 0.1830 0.1701 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956
free energy = -0.292342123863E+02 energy without entropy= -0.288432704384E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 32) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3108039E-03 (-0.1277839E-04)
number of electron 63.9999974 magnetization
augmentation part -0.5622021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5780
2.7911 2.3626 2.3626 1.1445 1.1445 0.8130 0.7026 0.7026 0.6475 0.6475
0.4066 0.4066 0.3853 0.3853 0.1875 0.1875 0.2932 0.2932 0.2866 0.2866
0.2525 0.0388 0.2123 0.1830 0.1701 0.0708 0.1281 0.1281 0.1066 0.0956
0.0956
free energy = -0.292345231903E+02 energy without entropy= -0.288436770813E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 33) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.5408532E-04 (-0.1163876E-04)
number of electron 63.9999974 magnetization
augmentation part -0.5575719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5936
2.9161 2.3925 2.3925 1.3017 1.3017 0.7406 0.7406 0.6469 0.6469 0.7097
0.6646 0.4039 0.4039 0.1875 0.1875 0.3604 0.3604 0.2933 0.2933 0.2838
0.2838 0.2535 0.0388 0.2122 0.1830 0.1701 0.0708 0.1281 0.1281 0.1066
0.0956 0.0956
free energy = -0.292345772756E+02 energy without entropy= -0.288451061397E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 34) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3516475E-04 (-0.7385251E-05)
number of electron 63.9999974 magnetization
augmentation part -0.5597592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6053
3.0341 2.4846 2.4846 1.3361 1.3361 0.8170 0.8170 0.6466 0.6466 0.7019
0.7019 0.4266 0.4266 0.3905 0.3905 0.1875 0.1875 0.2933 0.2933 0.3044
0.3044 0.2814 0.2554 0.0388 0.2122 0.1830 0.1701 0.0708 0.1281 0.1281
0.1066 0.0956 0.0956
free energy = -0.292346124403E+02 energy without entropy= -0.288443173335E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 35) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1218585E-04 (-0.4509422E-05)
number of electron 63.9999974 magnetization
augmentation part -0.5586278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6080
3.1953 2.2771 2.2771 1.4264 1.4264 0.9770 0.9770 0.6467 0.6467 0.7091
0.7091 0.4720 0.4720 0.3929 0.3929 0.1875 0.1875 0.2933 0.2933 0.3305
0.3305 0.2850 0.2850 0.2544 0.0388 0.2122 0.1830 0.1701 0.0708 0.1281
0.1281 0.1066 0.0956 0.0956
free energy = -0.292346002545E+02 energy without entropy= -0.288447016101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 36) ---------------------------------------
eigenvalue-minimisations : 202
total energy-change (2. order) :-0.6607409E-05 (-0.1165540E-05)
number of electron 63.9999974 magnetization
augmentation part -0.5586278 magnetization
free energy = -0.292346068619E+02 energy without entropy= -0.288446053110E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.9147 2 -73.9569 3 -73.9844 4 -96.2852 5 -95.7156
6 -96.0530 7 -95.9569 8 -96.3808 9 -95.6386 10 -78.9033
11 -40.7444 12 -40.6189 13 -41.1272 14 -40.4117 15 -40.1209
16 -40.3910 17 -40.4830 18 -40.8869 19 -40.7696 20 -40.7951
21 -40.9501 22 -40.9967 23 -41.0902 24 -40.7312 25 -40.5065
26 -40.4349 27 -40.9350 28 -40.3547 29 -40.5803
E-fermi : -4.8131 XC(G=0): -3.2772 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6726 2.00000
2 -16.2808 2.00000
3 -16.2775 2.00000
4 -16.2737 2.00000
5 -12.6078 2.00000
6 -12.3278 2.00000
7 -11.6901 2.00000
8 -11.6100 2.00000
9 -11.5233 2.00000
10 -11.3349 2.00000
11 -7.2807 2.00000
12 -7.0263 2.00000
13 -6.1897 2.00000
14 -6.0473 2.00000
15 -5.7214 2.00000
16 -5.5657 2.00000
17 -5.4133 2.00019
18 -5.3126 2.00234
19 -5.2506 2.00834
20 -5.1589 2.03462
21 -5.1480 2.03937
22 -5.0938 2.06329
23 -5.0136 2.05070
24 -4.9870 2.01149
25 -4.9635 1.95348
26 -4.9279 1.81581
27 -4.8988 1.65633
28 -4.8879 1.58623
29 -4.8796 1.52983
30 -4.8647 1.42048
31 -4.8372 1.20236
32 -4.8270 1.11694
33 -4.8026 0.91111
34 -4.7737 0.67358
35 -4.7684 0.63195
36 -4.7611 0.57593
37 -4.7469 0.47254
38 -4.7183 0.28883
39 -4.6869 0.13308
40 -4.6694 0.06760
41 -4.6449 0.00036
42 -4.5466 -0.06785
43 -4.5186 -0.05773
44 -4.4389 -0.02369
45 -4.4118 -0.01566
46 -4.4080 -0.01470
47 -4.3647 -0.00677
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6725 2.00000
2 -16.2808 2.00000
3 -16.2774 2.00000
4 -16.2738 2.00000
5 -12.6078 2.00000
6 -12.3278 2.00000
7 -11.6901 2.00000
8 -11.6100 2.00000
9 -11.5233 2.00000
10 -11.3349 2.00000
11 -7.2807 2.00000
12 -7.0263 2.00000
13 -6.1895 2.00000
14 -6.0509 2.00000
15 -5.7183 2.00000
16 -5.5726 2.00000
17 -5.4164 2.00017
18 -5.3133 2.00231
19 -5.2482 2.00872
20 -5.1641 2.03245
21 -5.1549 2.03633
22 -5.0846 2.06641
23 -5.0196 2.05633
24 -4.9632 1.95236
25 -4.9176 1.76431
26 -4.9132 1.74045
27 -4.9006 1.66770
28 -4.8854 1.56933
29 -4.8723 1.47761
30 -4.8675 1.44194
31 -4.8353 1.18678
32 -4.8067 0.94562
33 -4.8054 0.93479
34 -4.7791 0.71643
35 -4.7764 0.69513
36 -4.7634 0.59335
37 -4.7588 0.55866
38 -4.7305 0.36243
39 -4.7124 0.25565
40 -4.6772 0.09503
41 -4.6633 0.04832
42 -4.5463 -0.06774
43 -4.5095 -0.05370
44 -4.4471 -0.02662
45 -4.4150 -0.01649
46 -4.4005 -0.01298
47 -4.3698 -0.00748
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6725 2.00000
2 -16.2808 2.00000
3 -16.2775 2.00000
4 -16.2737 2.00000
5 -12.6078 2.00000
6 -12.3278 2.00000
7 -11.6901 2.00000
8 -11.6100 2.00000
9 -11.5233 2.00000
10 -11.3349 2.00000
11 -7.2806 2.00000
12 -7.0262 2.00000
13 -6.1893 2.00000
14 -6.0497 2.00000
15 -5.7230 2.00000
16 -5.5655 2.00000
17 -5.4049 2.00023
18 -5.2989 2.00316
19 -5.2563 2.00749
20 -5.1700 2.03009
21 -5.1389 2.04346
22 -5.0830 2.06690
23 -5.0219 2.05823
24 -5.0041 2.03958
25 -4.9624 1.95018
26 -4.9234 1.79384
27 -4.9056 1.69764
28 -4.8929 1.61942
29 -4.8783 1.52020
30 -4.8669 1.43721
31 -4.8491 1.29903
32 -4.8159 1.02346
33 -4.8054 0.93460
34 -4.7769 0.69894
35 -4.7597 0.56562
36 -4.7460 0.46569
37 -4.7384 0.41375
38 -4.7109 0.24777
39 -4.6934 0.16117
40 -4.6685 0.06450
41 -4.6417 -0.00639
42 -4.5500 -0.06867
43 -4.5207 -0.05859
44 -4.4453 -0.02596
45 -4.4137 -0.01615
46 -4.4077 -0.01463
47 -4.3668 -0.00706
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6724 2.00000
2 -16.2808 2.00000
3 -16.2774 2.00000
4 -16.2737 2.00000
5 -12.6078 2.00000
6 -12.3278 2.00000
7 -11.6901 2.00000
8 -11.6100 2.00000
9 -11.5233 2.00000
10 -11.3349 2.00000
11 -7.2806 2.00000
12 -7.0262 2.00000
13 -6.1890 2.00000
14 -6.0536 2.00000
15 -5.7196 2.00000
16 -5.5728 2.00000
17 -5.4123 2.00019
18 -5.2939 2.00352
19 -5.2532 2.00794
20 -5.1627 2.03303
21 -5.1443 2.04102
22 -5.0977 2.06180
23 -5.0180 2.05492
24 -4.9703 1.97266
25 -4.9421 1.87823
26 -4.9117 1.73227
27 -4.9019 1.67561
28 -4.8812 1.54075
29 -4.8706 1.46470
30 -4.8652 1.42437
31 -4.8427 1.24708
32 -4.8169 1.03218
33 -4.8063 0.94233
34 -4.7789 0.71492
35 -4.7717 0.65782
36 -4.7644 0.60078
37 -4.7319 0.37130
38 -4.7212 0.30563
39 -4.7102 0.24396
40 -4.6796 0.10406
41 -4.6636 0.04928
42 -4.5480 -0.06819
43 -4.5131 -0.05530
44 -4.4516 -0.02829
45 -4.4110 -0.01546
46 -4.4065 -0.01435
47 -4.3701 -0.00752
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.933 16.732 -0.000 0.001 -0.000 0.000 -0.000 -0.000
16.732 20.095 -0.000 0.001 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -7.352 0.005 -0.002 -10.198 0.008 -0.003
0.001 0.001 0.005 -7.366 0.000 0.008 -10.218 0.000
-0.000 -0.000 -0.002 0.000 -7.351 -0.003 0.000 -10.195
0.000 0.000 -10.198 0.008 -0.003 -13.497 0.012 -0.004
-0.000 -0.000 0.008 -10.218 0.000 0.012 -13.529 0.000
-0.000 -0.000 -0.003 0.000 -10.195 -0.004 0.000 -13.494
total augmentation occupancy for first ion, spin component: 1
2.631 -0.305 -0.013 0.037 0.013 -0.001 0.001 -0.003
-0.305 0.060 0.030 -0.071 -0.002 -0.001 0.003 0.000
-0.013 0.030 1.074 0.038 -0.011 -0.011 0.007 -0.004
0.037 -0.071 0.038 0.973 -0.004 0.007 -0.026 0.003
0.013 -0.002 -0.011 -0.004 1.090 -0.004 0.003 -0.011
-0.001 -0.001 -0.011 0.007 -0.004 0.000 -0.000 0.000
0.001 0.003 0.007 -0.026 0.003 -0.000 0.001 -0.000
-0.003 0.000 -0.004 0.003 -0.011 0.000 -0.000 0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -282.17462 18.81088 -327.01785 -33.95159 -39.50993 -26.90558
Hartree 298.10358 584.71150 277.35462 -24.89700 -32.05552 -14.12801
E(xc) -193.33165 -193.14657 -193.43736 0.00276 -0.06925 -0.07246
Local -647.95006 -1239.76611 -569.82650 63.12064 71.17543 47.42220
n-local 169.38259 168.83144 164.59718 -1.68947 -0.55793 -4.30392
augment -34.12213 -34.10879 -32.76486 0.34582 0.21249 1.08079
Kinetic 662.38392 662.11682 654.87377 -2.04543 2.30371 -1.08379
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.2390819 -27.0815409 -20.7517102 0.8857166 1.4989955 2.0092199
in kB -16.4958115 -20.0876995 -15.3925554 0.6569792 1.1118781 1.4903364
external PRESSURE = -17.3253554 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.490E+01 -.269E+01 0.588E+01 -.474E+01 0.383E+01 -.822E+01 -.424E+00 -.172E+01 0.371E+01 0.354E-02 0.183E-02 -.350E-02
0.157E+02 0.690E+01 -.201E+02 -.160E+02 -.629E+01 0.202E+02 0.458E+00 -.752E+00 -.212E+00 0.348E-02 -.807E-02 0.215E-02
-.206E+02 -.904E+01 0.728E+01 0.202E+02 0.939E+01 -.743E+01 0.808E+00 -.506E+00 0.160E+00 -.108E-01 0.132E-02 -.393E-02
-.229E+01 -.327E+01 -.194E+02 0.183E+01 0.366E+01 0.200E+02 0.506E+00 -.369E+00 -.903E+00 0.374E-02 0.580E-02 0.211E-02
-.133E+02 0.907E+01 0.713E+01 0.112E+02 -.111E+02 -.450E+01 0.192E+01 0.176E+01 -.236E+01 0.850E-02 0.103E-01 -.816E-02
-.149E+02 -.326E+01 -.130E+02 0.158E+02 0.456E+01 0.134E+02 -.137E+01 -.199E+01 -.686E+00 -.168E-02 0.213E-02 0.132E-02
-.163E+02 0.445E+01 -.230E+02 0.168E+02 -.460E+01 0.231E+02 -.864E+00 0.385E+00 -.255E+00 0.481E-02 0.232E-02 0.782E-02
0.267E+02 0.475E+00 0.283E+01 -.293E+02 0.249E+00 -.299E+01 0.379E+01 -.133E+01 0.257E+00 -.857E-02 0.202E-02 -.190E-02
0.282E+02 -.159E+02 0.168E+02 -.305E+02 0.176E+02 -.165E+02 0.262E+01 -.167E+01 -.193E+00 0.697E-02 -.206E-01 -.578E-02
-.779E+01 0.162E+02 0.185E+02 0.869E+01 -.163E+02 -.186E+02 -.122E+01 0.236E+00 0.238E+00 0.159E-02 -.271E-03 -.659E-02
-.767E+01 0.680E+01 0.112E+02 0.964E+01 -.919E+01 -.118E+02 -.192E+01 0.229E+01 0.565E+00 0.325E-02 -.986E-02 0.216E-02
-.312E+01 -.128E+01 0.265E+01 0.304E+01 0.125E+01 -.254E+01 -.160E-02 0.129E-01 -.448E-02 -.675E-03 -.612E-03 0.669E-06
-.181E+02 -.608E+01 0.144E+02 0.201E+02 0.740E+01 -.161E+02 -.208E+01 -.129E+01 0.157E+01 -.104E-02 0.156E-02 -.655E-03
0.558E+01 -.961E+00 -.871E+01 -.575E+01 0.856E+00 0.823E+01 -.438E-01 0.471E-01 -.113E+00 -.817E-03 0.146E-03 0.946E-03
-.125E+01 0.773E+00 -.231E+01 0.140E+01 -.457E+00 0.211E+01 0.324E-01 0.102E+00 0.507E-02 0.739E-03 -.121E-02 0.145E-02
-.800E+01 -.191E+01 0.352E+01 0.790E+01 0.198E+01 -.352E+01 -.541E-01 0.103E+00 0.793E-02 -.135E-02 -.336E-02 -.377E-03
-.518E+01 -.170E+01 -.383E+01 0.540E+01 0.163E+01 0.387E+01 0.308E-02 -.666E-01 0.460E-01 -.609E-03 -.980E-03 -.110E-02
0.283E+01 0.235E+01 -.387E+01 -.288E+01 -.207E+01 0.376E+01 -.118E-01 0.442E-01 -.114E-01 -.669E-03 -.713E-03 0.321E-03
0.650E+01 -.460E+00 0.319E+01 -.642E+01 0.433E+00 -.293E+01 -.436E-03 -.441E-01 0.869E-01 0.374E-02 0.431E-02 -.329E-02
0.510E+01 -.189E+01 -.165E+01 -.539E+01 0.255E+01 0.210E+01 -.667E-01 0.119E-01 0.850E-01 -.386E-03 0.159E-02 0.141E-03
-.107E+01 -.250E+01 0.772E+00 0.102E+01 0.225E+01 -.117E+01 0.133E-01 -.719E-01 -.216E-01 0.391E-03 0.165E-03 -.590E-03
0.203E+01 -.191E+01 0.689E+01 -.231E+01 0.181E+01 -.646E+01 -.357E-01 -.311E-01 0.876E-01 0.358E-03 0.998E-03 -.727E-03
0.386E+01 0.254E+01 -.118E+02 -.359E+01 -.206E+01 0.107E+02 0.117E+00 0.141E+00 -.153E+00 -.919E-03 -.275E-02 0.605E-02
0.784E+01 -.193E+01 -.594E+01 -.734E+01 0.121E+01 0.516E+01 0.818E-01 -.163E+00 -.113E+00 -.375E-04 0.110E-03 0.605E-03
0.895E+01 0.570E+01 0.123E+01 -.907E+01 -.508E+01 -.117E+01 -.845E-01 0.167E+00 -.686E-01 -.212E-02 -.223E-02 -.598E-03
-.161E+01 0.237E+01 -.356E+00 0.168E+01 -.235E+01 0.601E+00 -.379E-02 0.979E-01 0.309E-01 -.282E-03 -.408E-03 -.210E-03
-.337E+01 -.137E+00 -.342E+01 0.306E+01 0.290E+00 0.338E+01 -.382E-01 0.769E-02 0.128E-01 -.623E-03 -.422E-03 0.185E-03
0.557E+01 -.623E+00 0.845E+01 -.582E+01 0.916E+00 -.803E+01 -.321E-01 0.576E-02 0.990E-01 -.799E-03 0.111E-03 -.144E-02
-.121E+01 0.255E+01 0.489E+01 0.136E+01 -.236E+01 -.475E+01 -.115E-01 -.239E-01 0.212E-02 -.474E-03 0.198E-03 -.313E-03
-----------------------------------------------------------------------------------------------
-.209E+01 0.462E+01 -.186E+01 -.389E-13 -.111E-13 -.275E-13 0.209E+01 -.461E+01 0.187E+01 0.932E-02 -.166E-01 -.139E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.79344 11.75207 7.04023 -0.261609 -0.577986 1.373219
14.73949 7.43572 9.65945 0.096516 -0.150931 -0.095225
6.94257 5.19452 5.36972 0.338618 -0.159655 0.002679
1.43469 3.74896 9.76625 0.051642 0.026355 -0.334099
3.89791 0.87882 5.70145 -0.122818 -0.261833 0.255703
7.09337 1.76480 10.16707 -0.486945 -0.695443 -0.229396
3.15990 0.06423 10.39739 -0.417807 0.241479 -0.185810
11.65739 0.25035 7.04363 1.252502 -0.602606 0.089720
0.24326 8.92111 4.06434 0.308075 0.086814 0.078529
2.05470 5.53212 4.60354 -0.328665 0.068562 0.104814
1.21163 7.76999 3.74766 0.053301 -0.107110 -0.007683
7.58198 7.90130 2.06238 -0.087068 -0.018448 0.099392
4.99288 1.55787 4.85445 -0.080899 0.032499 -0.058095
12.44839 11.27849 10.29712 -0.207252 -0.058140 -0.594102
1.71819 9.70921 0.50397 0.175059 0.416909 -0.189514
4.29153 8.85112 4.06268 -0.153249 0.166505 0.015481
4.11201 6.50083 8.84107 0.225017 -0.130695 0.078903
10.09071 8.94827 10.06800 -0.064518 0.324778 -0.124884
14.54503 3.81747 6.10392 0.083964 -0.066658 0.339963
12.93595 3.03157 8.09178 -0.355455 0.672524 0.535996
10.14872 4.00536 5.65780 -0.039176 -0.320746 -0.423400
11.71661 2.46091 3.92744 -0.311294 -0.133175 0.511766
0.18905 10.62647 9.16118 0.393044 0.616969 -1.250706
12.13613 4.51541 9.59454 0.575108 -0.890418 -0.892269
13.10693 9.47740 7.46900 -0.203695 0.784519 -0.014750
7.61664 10.35038 8.80350 0.058784 0.113291 0.275479
7.06199 7.43667 8.81407 -0.344261 0.161104 -0.024658
13.02913 -0.32954 3.86860 -0.286653 0.298110 0.523259
8.52916 2.03700 3.53474 0.139734 0.163425 0.139687
-----------------------------------------------------------------------------------
total drift: 0.007325 -0.001237 -0.003279
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -29.2346068619 eV
energy without entropy= -28.8446053110 energy(sigma->0) = -29.10460634
d Force =-0.2291774E+01[-0.967E+00,-0.362E+01] d Energy =-0.2218421E+01-0.734E-01
d Force = 0.1840716E+02[ 0.132E+02, 0.236E+02] d Ewald = 0.1781890E+02 0.588E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.673E+00 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 82.6485
eigenvalue spectrum of G is299.8974147.4214 32.5768 0.2907 7.3165 8.3885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.7457547E+00 (-0.2388435E+02)
number of electron 63.9999993 magnetization
augmentation part -0.5592183 magnetization
free energy = -0.299803549850E+02 energy without entropy= -0.296502337825E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2163182E+01 (-0.1484425E+01)
number of electron 64.0000004 magnetization
augmentation part -0.2302865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1391
0.1391
free energy = -0.321435374257E+02 energy without entropy= -0.320670003726E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9990866E+00 (-0.1227033E+01)
number of electron 63.9999979 magnetization
augmentation part -0.9993398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2294
0.4198 0.0390
free energy = -0.331426240363E+02 energy without entropy= -0.329916998025E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5595743E-01 (-0.1038048E+01)
number of electron 64.0000016 magnetization
augmentation part -0.7192095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2035
0.5218 0.0484 0.0403
free energy = -0.331985814666E+02 energy without entropy= -0.332236039788E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1671707E+01 (-0.3646592E+00)
number of electron 63.9999983 magnetization
augmentation part -0.2575662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1871
0.5742 0.0966 0.0388 0.0388
free energy = -0.315268744377E+02 energy without entropy= -0.314160922032E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1244345E+00 (-0.4567764E+00)
number of electron 64.0000009 magnetization
augmentation part -0.5681396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1648
0.5753 0.1293 0.0510 0.0385 0.0299
free energy = -0.314024399232E+02 energy without entropy= -0.312752657900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) : 0.2672967E+00 (-0.2494000E+00)
number of electron 63.9999995 magnetization
augmentation part -1.0077015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1601
0.5832 0.1968 0.0794 0.0378 0.0378 0.0259
free energy = -0.311351432410E+02 energy without entropy= -0.308497569633E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1426293E+00 (-0.2299692E+00)
number of electron 64.0000001 magnetization
augmentation part -0.3908686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1622
0.4603 0.3815 0.1404 0.0531 0.0384 0.0384 0.0232
free energy = -0.309925139840E+02 energy without entropy= -0.307672889219E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.7705561E-01 (-0.1883153E-01)
number of electron 63.9999999 magnetization
augmentation part -0.4665566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1681
0.4111 0.4111 0.2405 0.1232 0.0580 0.0386 0.0386 0.0236
free energy = -0.309154583746E+02 energy without entropy= -0.306130021053E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1549067E-01 (-0.9074199E-02)
number of electron 63.9999997 magnetization
augmentation part -0.4995790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2328
0.6157 0.6157 0.4103 0.1811 0.1154 0.0565 0.0386 0.0386 0.0236
free energy = -0.308999677024E+02 energy without entropy= -0.305717623133E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.6503034E-02 (-0.9810417E-02)
number of electron 63.9999995 magnetization
augmentation part -0.5613585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2704
0.8412 0.8412 0.4047 0.2141 0.1338 0.1116 0.0566 0.0386 0.0386 0.0236
free energy = -0.309064707366E+02 energy without entropy= -0.305446511055E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2147899E-02 (-0.1040627E-01)
number of electron 63.9999994 magnetization
augmentation part -0.5539591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2776
0.9597 0.9597 0.3640 0.2602 0.1582 0.1138 0.0566 0.0386 0.0386 0.0236
0.0810
free energy = -0.309086186353E+02 energy without entropy= -0.305545527844E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.5481418E-02 (-0.3672568E-02)
number of electron 63.9999993 magnetization
augmentation part -0.5935526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3216
1.1494 1.1494 0.4379 0.4379 0.1976 0.1430 0.1135 0.0236 0.0386 0.0386
0.0566 0.0733
free energy = -0.309031372173E+02 energy without entropy= -0.305375960844E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1827242E-02 (-0.1806514E-02)
number of electron 63.9999993 magnetization
augmentation part -0.5763604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3729
1.3905 1.3905 0.5651 0.5651 0.2667 0.1905 0.1365 0.1132 0.0236 0.0386
0.0386 0.0566 0.0728
free energy = -0.309013099750E+02 energy without entropy= -0.305347466097E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1053991E-02 (-0.1715258E-02)
number of electron 63.9999994 magnetization
augmentation part -0.5747310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3809
1.4923 1.4647 0.6039 0.6039 0.3113 0.2012 0.1754 0.1369 0.1130 0.0236
0.0386 0.0386 0.0566 0.0728
free energy = -0.309002559841E+02 energy without entropy= -0.305448944059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1067507E-02 (-0.1483024E-02)
number of electron 63.9999995 magnetization
augmentation part -0.5525773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3845
1.7866 1.2756 0.5892 0.5892 0.3513 0.3513 0.1919 0.1541 0.1344 0.1133
0.0236 0.0386 0.0386 0.0566 0.0727
free energy = -0.308991884774E+02 energy without entropy= -0.305507815984E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2403392E-03 (-0.3572494E-03)
number of electron 63.9999996 magnetization
augmentation part -0.5593411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4104
1.9747 1.2392 0.6469 0.6469 0.6474 0.3763 0.2161 0.1927 0.1487 0.1347
0.1132 0.0236 0.0386 0.0386 0.0566 0.0727
free energy = -0.308994288166E+02 energy without entropy= -0.305478836250E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4083494E-03 (-0.2081674E-03)
number of electron 63.9999995 magnetization
augmentation part -0.5630748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4236
2.0921 1.2465 0.7743 0.6467 0.6467 0.4557 0.3175 0.2027 0.1928 0.1480
0.1346 0.1132 0.0236 0.0386 0.0386 0.0566 0.0727
free energy = -0.308998371660E+02 energy without entropy= -0.305451050230E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 19) ---------------------------------------
eigenvalue-minimisations : 577
total energy-change (2. order) :-0.1891493E-03 (-0.6943992E-04)
number of electron 63.9999995 magnetization
augmentation part -0.5624212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4590
2.2396 1.3718 1.0513 0.6292 0.6292 0.6322 0.4184 0.2757 0.1978 0.1919
0.1476 0.1345 0.1132 0.0236 0.0386 0.0386 0.0566 0.0727
free energy = -0.309000263153E+02 energy without entropy= -0.305454628094E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1120722E-03 (-0.3945783E-04)
number of electron 63.9999995 magnetization
augmentation part -0.5601494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4852
2.5431 1.3348 1.3348 0.6980 0.6436 0.6436 0.4294 0.3300 0.2470 0.1995
0.1901 0.1475 0.1345 0.1132 0.0236 0.0386 0.0386 0.0566 0.0727
free energy = -0.309001383876E+02 energy without entropy= -0.305461603823E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 21) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.4662433E-04 (-0.2872485E-04)
number of electron 63.9999995 magnetization
augmentation part -0.5589743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4910
2.6443 1.3751 1.3751 0.7232 0.6401 0.6401 0.4463 0.4463 0.2881 0.2303
0.1931 0.1931 0.1475 0.1345 0.1132 0.0236 0.0386 0.0386 0.0566 0.0727
free energy = -0.309001850119E+02 energy without entropy= -0.305471645637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 22) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3657303E-05 (-0.5772754E-05)
number of electron 63.9999995 magnetization
augmentation part -0.5589743 magnetization
free energy = -0.309001886692E+02 energy without entropy= -0.305468331730E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8910 2 -73.9449 3 -73.9950 4 -96.2937 5 -95.7102
6 -96.0147 7 -95.9118 8 -96.3317 9 -95.6215 10 -78.9183
11 -40.7301 12 -40.6257 13 -41.0824 14 -40.4221 15 -40.1134
16 -40.3567 17 -40.5111 18 -40.9001 19 -40.7810 20 -40.7123
21 -40.9652 22 -41.0086 23 -40.8821 24 -40.7659 25 -40.6385
26 -40.4144 27 -40.9450 28 -40.4204 29 -40.6302
E-fermi : -4.8166 XC(G=0): -3.2573 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6847 2.00000
2 -16.2891 2.00000
3 -16.2856 2.00000
4 -16.2734 2.00000
5 -12.5843 2.00000
6 -12.3160 2.00000
7 -11.6867 2.00000
8 -11.5844 2.00000
9 -11.4758 2.00000
10 -11.2916 2.00000
11 -7.2763 2.00000
12 -7.0196 2.00000
13 -6.3710 2.00000
14 -6.2656 2.00000
15 -5.8095 2.00000
16 -5.5858 2.00000
17 -5.4869 2.00002
18 -5.3113 2.00260
19 -5.2978 2.00349
20 -5.1990 2.02101
21 -5.1871 2.02498
22 -5.1454 2.04209
23 -5.0313 2.06233
24 -5.0004 2.02908
25 -4.9816 1.99235
26 -4.9277 1.79820
27 -4.9065 1.68247
28 -4.8980 1.62947
29 -4.8883 1.56583
30 -4.8712 1.44339
31 -4.8487 1.26794
32 -4.8347 1.15238
33 -4.8056 0.90683
34 -4.7900 0.77684
35 -4.7695 0.61312
36 -4.7590 0.53432
37 -4.7451 0.43563
38 -4.7130 0.24059
39 -4.6663 0.04690
40 -4.6628 0.03666
41 -4.6278 -0.03652
42 -4.5210 -0.05725
43 -4.5110 -0.05280
44 -4.4559 -0.02860
45 -4.4000 -0.01211
46 -4.3813 -0.00867
47 -4.3324 -0.00327
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6846 2.00000
2 -16.2890 2.00000
3 -16.2856 2.00000
4 -16.2734 2.00000
5 -12.5842 2.00000
6 -12.3160 2.00000
7 -11.6868 2.00000
8 -11.5844 2.00000
9 -11.4758 2.00000
10 -11.2916 2.00000
11 -7.2763 2.00000
12 -7.0196 2.00000
13 -6.3684 2.00000
14 -6.2703 2.00000
15 -5.8088 2.00000
16 -5.5925 2.00000
17 -5.4918 2.00002
18 -5.3128 2.00252
19 -5.2963 2.00360
20 -5.2084 2.01822
21 -5.1872 2.02495
22 -5.1228 2.05250
23 -5.0388 2.06628
24 -4.9884 2.00737
25 -4.9394 1.85227
26 -4.9193 1.75494
27 -4.9103 1.70497
28 -4.8969 1.62241
29 -4.8821 1.52252
30 -4.8765 1.48266
31 -4.8388 1.18640
32 -4.8174 1.00679
33 -4.8111 0.95398
34 -4.7859 0.74377
35 -4.7748 0.65466
36 -4.7528 0.48936
37 -4.7507 0.47422
38 -4.7303 0.33978
39 -4.6990 0.17098
40 -4.6649 0.04275
41 -4.6443 -0.00826
42 -4.5166 -0.05532
43 -4.5074 -0.05115
44 -4.4687 -0.03372
45 -4.3992 -0.01196
46 -4.3801 -0.00850
47 -4.3367 -0.00359
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6846 2.00000
2 -16.2890 2.00000
3 -16.2856 2.00000
4 -16.2734 2.00000
5 -12.5842 2.00000
6 -12.3160 2.00000
7 -11.6868 2.00000
8 -11.5844 2.00000
9 -11.4758 2.00000
10 -11.2916 2.00000
11 -7.2762 2.00000
12 -7.0195 2.00000
13 -6.3713 2.00000
14 -6.2653 2.00000
15 -5.8119 2.00000
16 -5.5850 2.00000
17 -5.4837 2.00003
18 -5.3103 2.00266
19 -5.2897 2.00413
20 -5.2016 2.02021
21 -5.1867 2.02512
22 -5.1376 2.04566
23 -5.0282 2.06030
24 -5.0248 2.05777
25 -4.9755 1.97741
26 -4.9315 1.81650
27 -4.9188 1.75207
28 -4.8980 1.62966
29 -4.8861 1.55080
30 -4.8736 1.46145
31 -4.8584 1.34560
32 -4.8229 1.05368
33 -4.8098 0.94236
34 -4.7860 0.74462
35 -4.7626 0.56107
36 -4.7393 0.39664
37 -4.7329 0.35591
38 -4.7108 0.22895
39 -4.6737 0.07045
40 -4.6611 0.03178
41 -4.6277 -0.03672
42 -4.5202 -0.05688
43 -4.5185 -0.05616
44 -4.4620 -0.03097
45 -4.4029 -0.01273
46 -4.3817 -0.00874
47 -4.3357 -0.00351
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6845 2.00000
2 -16.2890 2.00000
3 -16.2856 2.00000
4 -16.2734 2.00000
5 -12.5842 2.00000
6 -12.3160 2.00000
7 -11.6868 2.00000
8 -11.5844 2.00000
9 -11.4758 2.00000
10 -11.2916 2.00000
11 -7.2762 2.00000
12 -7.0196 2.00000
13 -6.3688 2.00000
14 -6.2699 2.00000
15 -5.8111 2.00000
16 -5.5921 2.00000
17 -5.4907 2.00002
18 -5.3028 2.00313
19 -5.2949 2.00371
20 -5.2084 2.01821
21 -5.1775 2.02853
22 -5.1271 2.05050
23 -5.0378 2.06584
24 -5.0021 2.03170
25 -4.9527 1.90595
26 -4.9192 1.75455
27 -4.9083 1.69275
28 -4.8890 1.57036
29 -4.8846 1.54065
30 -4.8794 1.50334
31 -4.8472 1.25572
32 -4.8242 1.06462
33 -4.8107 0.95039
34 -4.7744 0.65190
35 -4.7712 0.62682
36 -4.7588 0.53251
37 -4.7360 0.37564
38 -4.7185 0.27040
39 -4.7022 0.18606
40 -4.6678 0.05139
41 -4.6424 -0.01200
42 -4.5220 -0.05767
43 -4.5019 -0.04858
44 -4.4739 -0.03592
45 -4.4004 -0.01221
46 -4.3804 -0.00853
47 -4.3368 -0.00360
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.929 16.727 -0.000 0.001 -0.000 0.000 -0.001 -0.000
16.727 20.088 -0.000 0.001 -0.000 0.000 -0.001 -0.000
-0.000 -0.000 -7.352 0.002 -0.003 -10.197 0.003 -0.005
0.001 0.001 0.002 -7.360 -0.001 0.003 -10.209 -0.001
-0.000 -0.000 -0.003 -0.001 -7.352 -0.005 -0.001 -10.197
0.000 0.000 -10.197 0.003 -0.005 -13.496 0.004 -0.007
-0.001 -0.001 0.003 -10.209 -0.001 0.004 -13.514 -0.002
-0.000 -0.000 -0.005 -0.001 -10.197 -0.007 -0.002 -13.497
total augmentation occupancy for first ion, spin component: 1
2.638 -0.323 -0.047 0.101 -0.013 0.002 -0.006 -0.001
-0.323 0.082 0.076 -0.156 0.034 -0.005 0.010 -0.002
-0.047 0.076 1.078 -0.021 -0.016 -0.018 0.019 -0.007
0.101 -0.156 -0.021 1.065 -0.025 0.019 -0.048 0.009
-0.013 0.034 -0.016 -0.025 1.071 -0.007 0.009 -0.015
0.002 -0.005 -0.018 0.019 -0.007 0.001 -0.001 0.001
-0.006 0.010 0.019 -0.048 0.009 -0.001 0.003 -0.001
-0.001 -0.002 -0.007 0.009 -0.015 0.001 -0.001 0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -281.14367 29.46271 -324.42685 -35.85376 -43.48099 -26.23046
Hartree 301.64828 593.25294 279.56862 -26.92631 -34.19186 -13.76037
E(xc) -193.55338 -193.30550 -193.58634 0.01844 -0.09963 -0.08152
Local -653.17282 -1257.85915 -575.70699 65.30987 77.24768 45.70867
n-local 169.71890 168.57828 164.07453 -0.78310 -0.10830 -4.09268
augment -34.23546 -34.02272 -32.68569 0.06820 0.12967 1.04058
Kinetic 662.25232 660.08176 655.40270 -1.52416 2.40944 -0.47261
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.0165412 -28.3423901 -21.8907337 0.3091892 1.9060050 2.1116120
in kB -17.0724909 -21.0229328 -16.2374246 0.2293407 1.4137769 1.5662856
external PRESSURE = -18.1109495 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.232E+01 -.356E+01 0.731E+01 -.110E+01 0.595E+01 -.121E+02 -.201E+01 -.365E+01 0.736E+01 0.412E-02 -.133E-01 0.128E-01
0.163E+02 0.494E+01 -.206E+02 -.168E+02 -.393E+01 0.207E+02 0.605E+00 -.150E+01 -.130E+00 0.114E-01 0.282E-01 -.634E-02
-.195E+02 -.956E+01 0.752E+01 0.190E+02 0.993E+01 -.767E+01 0.933E+00 -.557E+00 0.141E+00 -.105E-01 -.935E-03 -.226E-02
-.269E+01 -.231E+01 -.195E+02 0.242E+01 0.227E+01 0.200E+02 0.246E+00 0.343E+00 -.929E+00 -.636E-02 -.557E-02 -.755E-02
-.125E+02 0.960E+01 0.702E+01 0.984E+01 -.114E+02 -.497E+01 0.263E+01 0.169E+01 -.199E+01 -.345E-01 -.129E-01 0.997E-02
-.169E+02 -.357E+01 -.131E+02 0.181E+02 0.513E+01 0.135E+02 -.190E+01 -.240E+01 -.681E+00 -.906E-02 -.649E-02 0.977E-03
-.160E+02 0.487E+01 -.233E+02 0.156E+02 -.497E+01 0.234E+02 0.408E+00 0.486E+00 -.326E+00 -.327E-01 -.150E-01 -.129E-01
0.280E+02 0.431E+00 0.291E+01 -.309E+02 -.195E+00 -.336E+01 0.423E+01 -.480E+00 0.652E+00 0.360E-01 -.617E-02 0.400E-02
0.277E+02 -.174E+02 0.170E+02 -.299E+02 0.192E+02 -.168E+02 0.255E+01 -.177E+01 -.182E+00 0.514E-02 0.144E-01 0.116E-01
-.822E+01 0.167E+02 0.188E+02 0.918E+01 -.169E+02 -.190E+02 -.131E+01 0.188E+00 0.317E+00 -.824E-02 0.598E-02 0.971E-02
-.726E+01 0.682E+01 0.114E+02 0.915E+01 -.930E+01 -.120E+02 -.186E+01 0.235E+01 0.558E+00 -.115E-02 0.295E-02 0.191E-02
-.314E+01 -.129E+01 0.261E+01 0.306E+01 0.125E+01 -.251E+01 -.100E-02 0.128E-01 -.481E-02 -.140E-03 0.175E-02 -.140E-02
-.178E+02 -.621E+01 0.145E+02 0.197E+02 0.747E+01 -.160E+02 -.203E+01 -.130E+01 0.157E+01 -.830E-02 -.439E-02 0.264E-02
0.581E+01 -.498E+00 -.936E+01 -.603E+01 0.402E+00 0.883E+01 -.479E-01 0.533E-01 -.125E+00 0.847E-02 -.192E-02 -.250E-03
-.110E+01 0.620E+00 -.220E+01 0.124E+01 -.355E+00 0.207E+01 0.286E-01 0.923E-01 0.103E-01 -.401E-02 0.132E-02 -.413E-02
-.814E+01 -.176E+01 0.352E+01 0.802E+01 0.185E+01 -.351E+01 -.619E-01 0.106E+00 0.110E-01 -.574E-02 0.197E-02 0.193E-02
-.530E+01 -.171E+01 -.374E+01 0.559E+01 0.167E+01 0.377E+01 0.861E-02 -.645E-01 0.449E-01 -.679E-02 0.324E-02 -.274E-03
0.271E+01 0.247E+01 -.384E+01 -.278E+01 -.217E+01 0.372E+01 -.146E-01 0.453E-01 -.109E-01 0.516E-02 -.103E-03 0.925E-03
0.670E+01 -.114E+00 0.307E+01 -.652E+01 0.153E+00 -.290E+01 0.148E-01 -.391E-01 0.769E-01 0.281E-02 -.303E-02 0.131E-02
0.457E+01 -.342E+01 -.214E+01 -.495E+01 0.379E+01 0.252E+01 -.106E+00 -.809E-01 0.476E-01 0.542E-02 -.436E-02 -.194E-03
-.139E+01 -.255E+01 0.855E+00 0.125E+01 0.232E+01 -.125E+01 0.784E-02 -.717E-01 -.202E-01 0.563E-02 -.134E-02 -.598E-03
0.213E+01 -.205E+01 0.724E+01 -.236E+01 0.187E+01 -.684E+01 -.283E-01 -.448E-01 0.940E-01 0.327E-02 -.168E-02 -.906E-03
0.519E+01 0.646E+01 -.175E+02 -.469E+01 -.548E+01 0.155E+02 0.184E+00 0.284E+00 -.438E+00 0.570E-02 0.379E-02 -.115E-01
0.795E+01 -.226E+01 -.602E+01 -.752E+01 0.157E+01 0.531E+01 0.751E-01 -.158E+00 -.105E+00 0.492E-02 0.160E-02 -.576E-03
0.966E+01 0.643E+01 0.115E+01 -.970E+01 -.577E+01 -.107E+01 -.646E-01 0.170E+00 -.605E-01 0.109E-01 0.152E-02 0.213E-02
-.188E+01 0.274E+01 -.171E+00 0.194E+01 -.265E+01 0.442E+00 -.970E-02 0.109E+00 0.383E-01 -.217E-02 -.169E-02 0.134E-03
-.368E+01 -.297E+00 -.338E+01 0.330E+01 0.375E+00 0.335E+01 -.494E-01 -.172E-02 0.130E-01 -.237E-02 0.275E-02 0.115E-02
0.527E+01 -.968E-01 0.861E+01 -.556E+01 0.476E+00 -.819E+01 -.362E-01 0.218E-01 0.103E+00 0.617E-02 -.954E-03 0.137E-02
-.115E+01 0.278E+01 0.514E+01 0.131E+01 -.256E+01 -.496E+01 -.862E-02 -.192E-01 0.610E-02 0.135E-02 -.239E-02 -.197E-02
-----------------------------------------------------------------------------------------------
-.237E+01 0.620E+01 -.606E+01 -.340E-13 -.178E-14 -.888E-14 0.238E+01 -.618E+01 0.604E+01 -.156E-01 -.127E-01 0.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72543 11.65988 7.21336 -0.790786 -1.265303 2.570441
14.78664 7.35168 9.67234 0.171580 -0.461570 -0.048148
6.99643 5.16156 5.36203 0.402911 -0.196921 -0.009738
1.43227 3.80393 9.72468 -0.036559 0.294699 -0.349881
3.88916 0.86024 5.71662 -0.035832 -0.153003 0.065301
6.97192 1.68193 10.14801 -0.715440 -0.854330 -0.229097
3.25521 0.11296 10.41369 -0.010212 0.365702 -0.191930
11.75538 0.40615 7.08276 1.318010 -0.250653 0.200024
0.28150 8.93042 4.06305 0.385878 0.040816 0.028453
2.01770 5.53036 4.61954 -0.367849 0.041610 0.130147
1.21451 7.75014 3.75045 0.033371 -0.117419 -0.004603
7.57707 7.89886 2.06962 -0.079294 -0.021660 0.095736
4.98181 1.55250 4.86557 -0.085298 -0.040881 0.072616
12.45593 11.23613 10.18924 -0.263984 -0.044787 -0.648849
1.73073 9.72914 0.50321 0.169898 0.358422 -0.132773
4.26561 8.87032 4.06464 -0.195049 0.195490 0.024990
4.13026 6.49073 8.85141 0.285178 -0.100167 0.075932
10.08006 8.98182 10.05657 -0.086939 0.345740 -0.130484
14.58867 3.83351 6.10567 0.199272 -0.003323 0.240356
12.85848 2.92051 8.07284 -0.479973 0.283215 0.419363
10.11591 3.98216 5.62746 -0.118839 -0.309506 -0.412962
11.71234 2.40830 3.97471 -0.255477 -0.227094 0.495335
0.21272 10.71841 8.95204 0.683065 1.269317 -2.456338
12.16859 4.46213 9.54622 0.505808 -0.847733 -0.811804
13.09457 9.56553 7.51866 -0.095627 0.828924 0.017129
7.63681 10.37191 8.82864 0.048561 0.192550 0.309937
7.00358 7.41682 8.81245 -0.424894 0.078514 -0.019329
12.99643 -0.26697 3.91069 -0.316103 0.399932 0.522232
8.54367 2.06784 3.56077 0.154625 0.199419 0.177942
-----------------------------------------------------------------------------------
total drift: -0.005891 0.004918 -0.004362
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -30.9001886692 eV
energy without entropy= -30.5468331730 energy(sigma->0) = -30.78240350
d Force = 0.1681799E+01[ 0.214E+01, 0.122E+01] d Energy = 0.1665582E+01 0.162E-01
d Force =-0.1440000E+02[-0.164E+02,-0.124E+02] d Ewald =-0.1427380E+02-0.126E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.129E+01 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 101.9432
eigenvalue spectrum of G is360.5744214.3745 84.5421 36.9447 0.2522 9.5987 7.3158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.4253597E+01 (-0.4499617E+02)
number of electron 63.9999980 magnetization
augmentation part -0.5999894 magnetization
free energy = -0.266465884101E+02 energy without entropy= -0.263498041809E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2953552E+02 (-0.1533965E+02)
number of electron 63.9999985 magnetization
augmentation part -1.0952787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2160
0.2160
free energy = -0.561821074057E+02 energy without entropy= -0.561817869328E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.1871346E+02 (-0.5354525E+01)
number of electron 63.9999982 magnetization
augmentation part 0.6911542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1880
0.1880 0.1880
free energy = -0.374686506815E+02 energy without entropy= -0.374436634411E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) : 0.3191367E+01 (-0.3652348E+01)
number of electron 63.9999979 magnetization
augmentation part -0.6011094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1633
0.2390 0.1557 0.0953
free energy = -0.342772835667E+02 energy without entropy= -0.342502576983E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.5669152E+01 (-0.5361924E+00)
number of electron 63.9999973 magnetization
augmentation part -0.5011006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2520
0.4081 0.4081 0.1133 0.0783
free energy = -0.286081312862E+02 energy without entropy= -0.283322756761E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2060445E+01 (-0.1173658E+01)
number of electron 63.9999984 magnetization
augmentation part -0.7722500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2200
0.4868 0.2249 0.2249 0.0883 0.0753
free energy = -0.306685758984E+02 energy without entropy= -0.307477599883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) : 0.1470793E+01 (-0.4470181E+00)
number of electron 63.9999981 magnetization
augmentation part -0.4636606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1894
0.4737 0.2310 0.2310 0.0951 0.0714 0.0340
free energy = -0.291977827759E+02 energy without entropy= -0.290705644146E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.3937586E+00 (-0.2296900E+00)
number of electron 63.9999985 magnetization
augmentation part -0.4535351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1851
0.3328 0.3328 0.3042 0.1085 0.1085 0.0779 0.0311
free energy = -0.288040241672E+02 energy without entropy= -0.286591720443E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2003907E+00 (-0.9686437E-01)
number of electron 63.9999984 magnetization
augmentation part -0.4298528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1857
0.3845 0.3845 0.2824 0.1212 0.1212 0.0825 0.0802 0.0289
free energy = -0.286036334836E+02 energy without entropy= -0.283383483591E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) : 0.5088056E-02 (-0.4367052E-01)
number of electron 63.9999978 magnetization
augmentation part -0.5246312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2165
0.5091 0.5091 0.2530 0.2530 0.1229 0.1229 0.0748 0.0748 0.0291
free energy = -0.285985454277E+02 energy without entropy= -0.282504192967E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1929614E-01 (-0.2570452E-01)
number of electron 63.9999979 magnetization
augmentation part -0.5692165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2355
0.5992 0.5992 0.2540 0.2540 0.2308 0.1193 0.1193 0.0750 0.0750 0.0291
free energy = -0.285792492890E+02 energy without entropy= -0.282199895076E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.3206207E-01 (-0.1719350E-01)
number of electron 63.9999983 magnetization
augmentation part -0.4587883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2971
0.9315 0.9315 0.3016 0.3016 0.1943 0.1749 0.1268 0.1268 0.0748 0.0748
0.0291
free energy = -0.286113113573E+02 energy without entropy= -0.282901828999E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) : 0.2638736E-01 (-0.2333741E-01)
number of electron 63.9999976 magnetization
augmentation part -0.5995379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3402
1.2183 1.2183 0.3426 0.3426 0.2188 0.2188 0.1226 0.1226 0.0747 0.0747
0.0991 0.0291
free energy = -0.285849239960E+02 energy without entropy= -0.282098993512E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2770192E-01 (-0.1125363E-01)
number of electron 63.9999974 magnetization
augmentation part -0.6450331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3285
1.2456 1.2456 0.3591 0.3591 0.2200 0.2200 0.1172 0.1172 0.1039 0.1039
0.0748 0.0748 0.0291
free energy = -0.286126259171E+02 energy without entropy= -0.282197768105E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 15) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) : 0.2757429E-01 (-0.1654094E-02)
number of electron 63.9999975 magnetization
augmentation part -0.6252145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3375
1.2759 1.2759 0.4105 0.4105 0.2315 0.2315 0.1769 0.1769 0.1265 0.1265
0.0748 0.0748 0.1037 0.0291
free energy = -0.285850516293E+02 energy without entropy= -0.281956891185E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 16) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1109555E-02 (-0.3517253E-02)
number of electron 63.9999977 magnetization
augmentation part -0.5691281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3669
1.4146 1.4146 0.5402 0.5402 0.2701 0.2701 0.2022 0.2022 0.1264 0.1264
0.0748 0.0748 0.1093 0.1093 0.0291
free energy = -0.285861611842E+02 energy without entropy= -0.282090494530E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 17) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2091183E-02 (-0.2834141E-02)
number of electron 63.9999977 magnetization
augmentation part -0.6217649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
1.5389 1.5389 0.6074 0.6074 0.3087 0.3087 0.2339 0.2339 0.1294 0.1294
0.0291 0.0748 0.0748 0.1248 0.1248 0.1013
free energy = -0.285882523667E+02 energy without entropy= -0.281983607183E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.4013925E-02 (-0.1863022E-02)
number of electron 63.9999978 magnetization
augmentation part -0.5708384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4152
1.5947 1.5947 0.7871 0.7871 0.4153 0.4153 0.2425 0.2425 0.1740 0.0291
0.1292 0.1292 0.0748 0.0748 0.1445 0.1194 0.1040
free energy = -0.285842384418E+02 energy without entropy= -0.282093209555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1991180E-01 (-0.9894881E-02)
number of electron 63.9999978 magnetization
augmentation part -0.6051302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4032
1.6288 1.6288 0.7915 0.7915 0.4315 0.4315 0.2465 0.2465 0.1806 0.1489
0.1290 0.1290 0.0291 0.1185 0.1049 0.0748 0.0748 0.0721
free energy = -0.286041502375E+02 energy without entropy= -0.282341710900E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 20) ---------------------------------------
eigenvalue-minimisations : 451
total energy-change (2. order) : 0.1612664E-01 (-0.8615804E-03)
number of electron 63.9999978 magnetization
augmentation part -0.6011736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4264
2.2344 1.1973 0.8905 0.8905 0.4981 0.4981 0.2706 0.2706 0.2092 0.2092
0.0291 0.1292 0.1292 0.0748 0.0748 0.1370 0.1370 0.1186 0.1035
free energy = -0.285880236017E+02 energy without entropy= -0.282150504367E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 21) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2691679E-03 (-0.5313664E-03)
number of electron 63.9999979 magnetization
augmentation part -0.5819149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4407
2.3280 1.2297 0.9354 0.9354 0.5675 0.5675 0.3278 0.3278 0.2390 0.2390
0.1989 0.0291 0.1291 0.1291 0.0748 0.0748 0.1031 0.1307 0.1301 0.1173
free energy = -0.285877544338E+02 energy without entropy= -0.282200171994E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 22) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.3319499E-02 (-0.7113096E-03)
number of electron 63.9999979 magnetization
augmentation part -0.5759789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4670
2.6148 1.2942 1.2942 0.7257 0.6392 0.6392 0.3783 0.3783 0.2457 0.2457
0.2168 0.2168 0.0291 0.1291 0.1291 0.0748 0.0748 0.1309 0.1309 0.1174
0.1032
free energy = -0.285844349351E+02 energy without entropy= -0.282133706980E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 23) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2345402E-02 (-0.4140084E-03)
number of electron 63.9999978 magnetization
augmentation part -0.5754113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4842
2.7798 1.3941 1.3941 0.7485 0.6751 0.6751 0.4444 0.4444 0.2514 0.2514
0.2390 0.2390 0.1977 0.0291 0.1291 0.1291 0.0748 0.0748 0.1310 0.1310
0.1175 0.1032
free energy = -0.285867803376E+02 energy without entropy= -0.282129040942E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 24) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1204896E-02 (-0.1331044E-03)
number of electron 63.9999979 magnetization
augmentation part -0.5727602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4877
2.7233 1.4711 1.4711 0.7592 0.7063 0.7063 0.4909 0.4909 0.2948 0.2948
0.2433 0.2433 0.2015 0.2015 0.0291 0.1291 0.1291 0.0748 0.0748 0.1309
0.1309 0.1175 0.1032
free energy = -0.285879852340E+02 energy without entropy= -0.282163747418E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 25) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) : 0.5039803E-04 (-0.3602064E-04)
number of electron 63.9999979 magnetization
augmentation part -0.5667394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5004
2.6702 1.5841 1.5841 0.7373 0.7373 0.7722 0.5681 0.5681 0.3570 0.3570
0.2471 0.2471 0.2307 0.2307 0.1995 0.0291 0.1291 0.1291 0.0748 0.0748
0.1310 0.1310 0.1175 0.1032
free energy = -0.285879348360E+02 energy without entropy= -0.282186781714E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 26) ---------------------------------------
eigenvalue-minimisations : 523
total energy-change (2. order) : 0.5854919E-05 (-0.2246409E-04)
number of electron 63.9999979 magnetization
augmentation part -0.5632649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5180
2.6263 1.7287 1.7287 0.8593 0.8593 0.7082 0.7082 0.5030 0.5030 0.3735
0.2835 0.2468 0.2468 0.2267 0.2267 0.2024 0.0291 0.1291 0.1291 0.0748
0.0748 0.1310 0.1310 0.1175 0.1032
free energy = -0.285879289811E+02 energy without entropy= -0.282196818503E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 27) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1116514E-03 (-0.4812802E-04)
number of electron 63.9999979 magnetization
augmentation part -0.5610540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5509
2.6709 2.0905 2.0905 0.9077 0.9077 0.7585 0.6762 0.6762 0.4438 0.4438
0.2952 0.2952 0.2467 0.2467 0.2258 0.2258 0.2021 0.0291 0.1291 0.1291
0.0748 0.0748 0.1310 0.1310 0.1175 0.1032
free energy = -0.285880406325E+02 energy without entropy= -0.282197347022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 28) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) :-0.1371279E-03 (-0.4552310E-05)
number of electron 63.9999979 magnetization
augmentation part -0.5604280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5623
2.8346 2.1650 2.1650 1.0047 1.0047 0.6787 0.6787 0.6608 0.4657 0.4657
0.3810 0.3410 0.2467 0.2467 0.2721 0.2243 0.2243 0.2026 0.0291 0.1291
0.1291 0.0748 0.0748 0.1310 0.1310 0.1175 0.1032
free energy = -0.285881777604E+02 energy without entropy= -0.282200783186E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 29) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) :-0.1161605E-04 (-0.1889266E-05)
number of electron 63.9999979 magnetization
augmentation part -0.5610515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5831
2.9793 2.2378 2.2378 1.1065 1.1065 0.6916 0.6916 0.6620 0.6620 0.4713
0.4226 0.4226 0.2858 0.2858 0.2467 0.2467 0.2244 0.2244 0.2024 0.0291
0.1291 0.1291 0.0748 0.0748 0.1310 0.1310 0.1175 0.1032
free energy = -0.285881893765E+02 energy without entropy= -0.282198247424E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 30) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.7926424E-05 (-0.7544822E-05)
number of electron 63.9999979 magnetization
augmentation part -0.5610515 magnetization
free energy = -0.285881814500E+02 energy without entropy= -0.282206595771E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.9065 2 -73.9928 3 -73.9832 4 -96.2761 5 -95.7083
6 -96.0502 7 -95.9514 8 -96.4735 9 -95.6398 10 -78.9043
11 -40.6981 12 -40.6138 13 -41.0653 14 -40.4310 15 -40.1232
16 -40.4023 17 -40.4420 18 -40.8915 19 -40.8071 20 -40.7510
21 -40.9389 22 -40.9965 23 -41.1019 24 -40.6868 25 -40.6643
26 -40.4953 27 -40.9465 28 -40.3924 29 -40.5602
E-fermi : -4.8111 XC(G=0): -3.2845 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6714 2.00000
2 -16.2822 2.00000
3 -16.2787 2.00000
4 -16.2734 2.00000
5 -12.5587 2.00000
6 -12.2894 2.00000
7 -11.6862 2.00000
8 -11.6189 2.00000
9 -11.6105 2.00000
10 -11.3326 2.00000
11 -7.2587 2.00000
12 -7.0140 2.00000
13 -6.1232 2.00000
14 -5.9869 2.00000
15 -5.7109 2.00000
16 -5.5915 2.00000
17 -5.3954 2.00029
18 -5.2972 2.00314
19 -5.2362 2.01042
20 -5.1449 2.03984
21 -5.1286 2.04727
22 -5.0664 2.07015
23 -5.0150 2.05408
24 -4.9919 2.02419
25 -4.9604 1.95030
26 -4.9312 1.84047
27 -4.8969 1.65719
28 -4.8842 1.57545
29 -4.8774 1.52826
30 -4.8669 1.45281
31 -4.8339 1.19159
32 -4.8257 1.12353
33 -4.7991 0.89926
34 -4.7721 0.67707
35 -4.7703 0.66284
36 -4.7518 0.52196
37 -4.7423 0.45460
38 -4.7176 0.29684
39 -4.6759 0.09768
40 -4.6707 0.07909
41 -4.6439 0.00263
42 -4.5553 -0.07008
43 -4.5256 -0.06148
44 -4.4870 -0.04425
45 -4.4322 -0.02214
46 -4.4059 -0.01470
47 -4.3758 -0.00869
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6713 2.00000
2 -16.2821 2.00000
3 -16.2787 2.00000
4 -16.2734 2.00000
5 -12.5586 2.00000
6 -12.2894 2.00000
7 -11.6862 2.00000
8 -11.6189 2.00000
9 -11.6105 2.00000
10 -11.3326 2.00000
11 -7.2587 2.00000
12 -7.0140 2.00000
13 -6.1235 2.00000
14 -5.9904 2.00000
15 -5.7067 2.00000
16 -5.5978 2.00000
17 -5.3973 2.00027
18 -5.2975 2.00312
19 -5.2389 2.00994
20 -5.1490 2.03800
21 -5.1259 2.04854
22 -5.0822 2.06654
23 -5.0129 2.05210
24 -4.9596 1.94785
25 -4.9133 1.75254
26 -4.9092 1.72996
27 -4.8991 1.67112
28 -4.8795 1.54293
29 -4.8765 1.52214
30 -4.8639 1.42996
31 -4.8311 1.16835
32 -4.8063 0.95976
33 -4.8015 0.91881
34 -4.7765 0.71257
35 -4.7732 0.68592
36 -4.7657 0.62648
37 -4.7586 0.57213
38 -4.7287 0.36416
39 -4.7111 0.25987
40 -4.6745 0.09266
41 -4.6631 0.05408
42 -4.5531 -0.06972
43 -4.5160 -0.05745
44 -4.4940 -0.04750
45 -4.4348 -0.02301
46 -4.3998 -0.01327
47 -4.3815 -0.00963
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6713 2.00000
2 -16.2822 2.00000
3 -16.2787 2.00000
4 -16.2733 2.00000
5 -12.5586 2.00000
6 -12.2894 2.00000
7 -11.6862 2.00000
8 -11.6189 2.00000
9 -11.6105 2.00000
10 -11.3327 2.00000
11 -7.2586 2.00000
12 -7.0139 2.00000
13 -6.1226 2.00000
14 -5.9903 2.00000
15 -5.7125 2.00000
16 -5.5914 2.00000
17 -5.3829 2.00040
18 -5.2813 2.00439
19 -5.2428 2.00927
20 -5.1580 2.03414
21 -5.1180 2.05216
22 -5.0574 2.07090
23 -5.0177 2.05644
24 -5.0126 2.05184
25 -4.9659 1.96639
26 -4.9222 1.79822
27 -4.9019 1.68796
28 -4.8919 1.62606
29 -4.8749 1.51064
30 -4.8684 1.46360
31 -4.8506 1.32773
32 -4.8119 1.00714
33 -4.8026 0.92845
34 -4.7717 0.67349
35 -4.7601 0.58345
36 -4.7438 0.46516
37 -4.7409 0.44483
38 -4.7032 0.21818
39 -4.6837 0.12846
40 -4.6680 0.06969
41 -4.6407 -0.00429
42 -4.5554 -0.07009
43 -4.5327 -0.06412
44 -4.4921 -0.04659
45 -4.4317 -0.02198
46 -4.4059 -0.01469
47 -4.3774 -0.00894
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6712 2.00000
2 -16.2821 2.00000
3 -16.2787 2.00000
4 -16.2733 2.00000
5 -12.5586 2.00000
6 -12.2894 2.00000
7 -11.6862 2.00000
8 -11.6189 2.00000
9 -11.6105 2.00000
10 -11.3326 2.00000
11 -7.2586 2.00000
12 -7.0139 2.00000
13 -6.1229 2.00000
14 -5.9941 2.00000
15 -5.7079 2.00000
16 -5.5980 2.00000
17 -5.3906 2.00033
18 -5.2759 2.00490
19 -5.2421 2.00938
20 -5.1378 2.04304
21 -5.1245 2.04916
22 -5.0921 2.06317
23 -5.0213 2.05931
24 -4.9662 1.96697
25 -4.9351 1.85777
26 -4.9098 1.73331
27 -4.9042 1.70114
28 -4.8786 1.53667
29 -4.8726 1.49452
30 -4.8623 1.41817
31 -4.8427 1.26412
32 -4.8111 0.99994
33 -4.7974 0.88475
34 -4.7785 0.72857
35 -4.7740 0.69180
36 -4.7689 0.65185
37 -4.7287 0.36446
38 -4.7145 0.27869
39 -4.7113 0.26121
40 -4.6741 0.09100
41 -4.6685 0.07140
42 -4.5494 -0.06899
43 -4.5181 -0.05837
44 -4.4996 -0.05008
45 -4.4317 -0.02198
46 -4.4018 -0.01372
47 -4.3815 -0.00964
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.933 16.732 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.732 20.094 -0.000 0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -7.351 0.006 -0.001 -10.196 0.008 -0.002
0.000 0.000 0.006 -7.364 -0.000 0.008 -10.215 -0.000
-0.000 -0.000 -0.001 -0.000 -7.350 -0.002 -0.000 -10.195
0.000 0.000 -10.196 0.008 -0.002 -13.494 0.013 -0.003
0.000 -0.000 0.008 -10.215 -0.000 0.013 -13.524 -0.000
-0.000 -0.000 -0.002 -0.000 -10.195 -0.003 -0.000 -13.493
total augmentation occupancy for first ion, spin component: 1
2.639 -0.307 -0.008 0.024 0.019 -0.001 0.002 -0.004
-0.307 0.058 0.023 -0.052 -0.011 -0.001 0.002 0.001
-0.008 0.023 1.073 0.045 -0.004 -0.010 0.005 -0.003
0.024 -0.052 0.045 0.974 -0.005 0.005 -0.022 0.002
0.019 -0.011 -0.004 -0.005 1.081 -0.003 0.002 -0.010
-0.001 -0.001 -0.010 0.005 -0.003 0.000 -0.000 0.000
0.002 0.002 0.005 -0.022 0.002 -0.000 0.001 -0.000
-0.004 0.001 -0.003 0.002 -0.010 0.000 -0.000 0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -280.62022 13.62939 -328.87700 -31.62625 -40.55955 -25.73467
Hartree 299.01760 580.38503 275.12667 -23.60430 -33.05594 -13.37563
E(xc) -193.17820 -193.00233 -193.30555 0.04616 -0.07418 -0.06104
Local -650.99846 -1229.51859 -565.64862 58.65515 73.43169 45.51428
n-local 169.77198 168.72779 164.62644 -1.71713 -0.82983 -4.10626
augment -34.20988 -34.04315 -32.73870 0.32766 0.27430 1.04458
Kinetic 662.35164 661.58527 654.93309 -2.09591 2.61643 -1.48615
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.3962500 -26.7673080 -20.4143774 -0.0146096 1.8029233 1.7951026
in kB -16.6123907 -19.8546176 -15.1423392 -0.0108366 1.3373162 1.3315151
external PRESSURE = -17.2031158 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.619E+01 -.263E+01 0.573E+01 -.629E+01 0.357E+01 -.753E+01 -.281E-01 -.137E+01 0.285E+01 -.445E-02 -.608E-02 -.111E-03
0.155E+02 0.866E+01 -.202E+02 -.156E+02 -.842E+01 0.206E+02 0.577E-01 -.108E+00 -.710E+00 -.213E-02 0.514E-02 0.154E-02
-.207E+02 -.916E+01 0.724E+01 0.202E+02 0.952E+01 -.740E+01 0.816E+00 -.529E+00 0.155E+00 0.982E-02 -.170E-03 0.416E-02
-.187E+01 -.385E+01 -.194E+02 0.127E+01 0.438E+01 0.201E+02 0.721E+00 -.605E+00 -.964E+00 -.931E-02 0.511E-02 0.583E-03
-.136E+02 0.878E+01 0.731E+01 0.118E+02 -.109E+02 -.437E+01 0.180E+01 0.189E+01 -.271E+01 -.957E-02 -.108E-01 0.649E-02
-.146E+02 -.329E+01 -.131E+02 0.155E+02 0.441E+01 0.135E+02 -.138E+01 -.171E+01 -.599E+00 0.133E-02 -.168E-02 -.757E-03
-.162E+02 0.437E+01 -.227E+02 0.167E+02 -.468E+01 0.228E+02 -.990E+00 0.574E+00 -.293E+00 -.718E-02 -.547E-02 -.516E-02
0.251E+02 0.105E+01 0.247E+01 -.275E+02 -.102E+01 -.256E+01 0.352E+01 -.922E-01 0.682E-01 0.915E-02 -.399E-02 0.210E-02
0.281E+02 -.151E+02 0.169E+02 -.305E+02 0.169E+02 -.166E+02 0.281E+01 -.175E+01 -.216E+00 -.806E-02 0.154E-01 0.425E-02
-.765E+01 0.158E+02 0.184E+02 0.856E+01 -.159E+02 -.185E+02 -.122E+01 0.214E+00 0.229E+00 -.124E-01 0.365E-02 0.216E-02
-.761E+01 0.671E+01 0.110E+02 0.947E+01 -.895E+01 -.115E+02 -.189E+01 0.223E+01 0.539E+00 -.426E-02 0.848E-02 -.259E-02
-.311E+01 -.129E+01 0.264E+01 0.302E+01 0.126E+01 -.253E+01 -.160E-02 0.131E-01 -.467E-02 0.886E-03 0.855E-03 -.968E-03
-.179E+02 -.591E+01 0.144E+02 0.197E+02 0.713E+01 -.160E+02 -.203E+01 -.125E+01 0.155E+01 -.820E-03 -.291E-02 0.102E-02
0.555E+01 -.118E+01 -.823E+01 -.570E+01 0.104E+01 0.780E+01 -.439E-01 0.406E-01 -.101E+00 0.157E-02 -.180E-02 -.164E-02
-.134E+01 0.719E+00 -.211E+01 0.147E+01 -.422E+00 0.195E+01 0.296E-01 0.972E-01 0.131E-01 -.193E-02 -.109E-02 -.267E-02
-.795E+01 -.198E+01 0.352E+01 0.786E+01 0.203E+01 -.352E+01 -.514E-01 0.103E+00 0.709E-02 -.219E-03 0.354E-02 -.115E-03
-.518E+01 -.172E+01 -.387E+01 0.533E+01 0.162E+01 0.391E+01 -.461E-02 -.706E-01 0.473E-01 -.217E-02 0.176E-02 0.247E-02
0.293E+01 0.222E+01 -.383E+01 -.295E+01 -.194E+01 0.373E+01 -.774E-02 0.473E-01 -.112E-01 0.266E-02 -.606E-04 -.617E-03
0.643E+01 -.565E+00 0.312E+01 -.636E+01 0.527E+00 -.285E+01 -.154E-02 -.433E-01 0.880E-01 -.348E-02 -.271E-02 0.349E-02
0.492E+01 -.246E+01 -.219E+01 -.516E+01 0.288E+01 0.241E+01 -.640E-01 -.412E-01 0.357E-01 0.110E-02 -.945E-03 0.172E-03
-.109E+01 -.262E+01 0.837E+00 0.102E+01 0.237E+01 -.120E+01 0.106E-01 -.752E-01 -.146E-01 0.212E-02 -.507E-03 0.966E-03
0.205E+01 -.203E+01 0.699E+01 -.231E+01 0.189E+01 -.656E+01 -.342E-01 -.391E-01 0.912E-01 0.978E-03 -.934E-03 0.629E-03
0.348E+01 0.130E+01 -.107E+02 -.327E+01 -.100E+01 0.981E+01 0.108E+00 0.112E+00 -.104E+00 -.364E-03 -.336E-02 -.335E-02
0.742E+01 -.151E+01 -.562E+01 -.701E+01 0.958E+00 0.501E+01 0.643E-01 -.128E+00 -.772E-01 0.262E-02 0.201E-02 -.163E-03
0.963E+01 0.408E+01 0.195E+01 -.951E+01 -.384E+01 -.172E+01 -.361E-01 0.883E-01 -.457E-01 0.353E-02 -.820E-03 0.312E-02
-.164E+01 0.186E+01 -.464E+00 0.169E+01 -.204E+01 0.675E+00 -.424E-02 0.703E-01 0.257E-01 0.751E-03 0.229E-03 0.189E-04
-.314E+01 0.187E+00 -.335E+01 0.290E+01 0.104E+00 0.331E+01 -.283E-01 0.277E-01 0.119E-01 0.729E-03 0.595E-03 0.105E-02
0.563E+01 -.627E+00 0.825E+01 -.588E+01 0.920E+00 -.784E+01 -.313E-01 0.193E-02 0.941E-01 0.108E-02 -.746E-03 0.175E-02
-.127E+01 0.254E+01 0.493E+01 0.140E+01 -.235E+01 -.479E+01 -.120E-01 -.252E-01 0.283E-02 0.123E-02 -.113E-02 0.378E-04
-----------------------------------------------------------------------------------------------
-.202E+01 0.232E+01 0.273E-01 0.169E-13 0.844E-14 -.124E-13 0.207E+01 -.232E+01 -.484E-01 -.268E-01 0.156E-02 0.179E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.79558 11.76769 6.98142 -0.134983 -0.436800 1.048827
14.69419 7.52088 9.62715 -0.057081 0.140861 -0.264468
6.93335 5.19129 5.36367 0.340478 -0.167911 -0.000570
1.43464 3.73367 9.76879 0.114091 -0.069010 -0.330119
3.89799 0.88172 5.70896 -0.022856 -0.209092 0.236720
7.10121 1.81108 10.18063 -0.486430 -0.598956 -0.200153
3.17412 0.04556 10.38830 -0.447688 0.263963 -0.196337
11.56740 0.32928 7.02002 1.131746 -0.062466 -0.017667
0.22795 8.92495 4.05860 0.384287 -0.008166 0.043208
2.07274 5.52914 4.59851 -0.325065 0.065319 0.102791
1.21166 7.76917 3.74853 -0.038399 0.006452 0.038743
7.58684 7.90211 2.05708 -0.088599 -0.017706 0.099341
4.99708 1.56219 4.84639 -0.223264 -0.032285 -0.002572
12.45490 11.27947 10.35253 -0.199756 -0.094171 -0.530543
1.70496 9.68326 0.52216 0.152552 0.393576 -0.148840
4.29460 8.84225 4.06084 -0.142605 0.154021 0.010833
4.09454 6.50480 8.83803 0.144765 -0.172485 0.085045
10.11163 8.93805 10.07623 -0.024609 0.330189 -0.115869
14.54790 3.82208 6.09668 0.060845 -0.083876 0.357015
12.95239 2.98889 8.05355 -0.309575 0.375971 0.258496
10.14745 4.01862 5.68154 -0.055008 -0.323765 -0.376377
11.74072 2.45789 3.91779 -0.288381 -0.181281 0.525774
0.20968 10.61660 9.22531 0.322872 0.408346 -0.973410
12.10919 4.55455 9.63382 0.482591 -0.681702 -0.688112
13.16477 9.34635 7.49058 0.089311 0.331244 0.185192
7.59735 10.28666 8.78102 0.042019 -0.101595 0.237001
7.09423 7.47590 8.81691 -0.262246 0.319457 -0.029002
13.04229 -0.33462 3.84736 -0.281046 0.293790 0.508824
8.51802 2.03943 3.53457 0.122035 0.158079 0.136230
-----------------------------------------------------------------------------------
total drift: 0.016215 0.001216 -0.003178
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -28.5881814500 eV
energy without entropy= -28.2206595771 energy(sigma->0) = -28.46567416
d Force =-0.2321519E+01[-0.154E+01,-0.310E+01] d Energy =-0.2312007E+01-0.951E-02
d Force = 0.1997715E+02[ 0.165E+02, 0.234E+02] d Ewald = 0.1976003E+02 0.217E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.456E+00 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 104.8119
eigenvalue spectrum of G is494.7607120.1579 51.4899 49.4257 0.3652 7.2635 10.2202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.5757124E+00 (-0.3879376E+01)
number of electron 64.0000029 magnetization
augmentation part -0.5595350 magnetization
free energy = -0.280124769905E+02 energy without entropy= -0.276597868315E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1002034E+01 (-0.3482590E+00)
number of electron 64.0000009 magnetization
augmentation part -0.6429111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0431
0.0431
free energy = -0.290145111509E+02 energy without entropy= -0.287303674966E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) : 0.6808305E+00 (-0.1651382E+00)
number of electron 64.0000045 magnetization
augmentation part -0.2564979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0683
0.1050 0.0316
free energy = -0.283336806340E+02 energy without entropy= -0.281038207433E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1216759E+00 (-0.5854389E-01)
number of electron 64.0000016 magnetization
augmentation part -0.8280473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1018
0.2380 0.0375 0.0300
free energy = -0.282120047491E+02 energy without entropy= -0.278508046144E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1856742E-01 (-0.1243360E+00)
number of electron 64.0000034 magnetization
augmentation part -0.5860308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1108
0.3344 0.0535 0.0317 0.0238
free energy = -0.281934373292E+02 energy without entropy= -0.279045855456E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.3741863E-02 (-0.7641404E-01)
number of electron 64.0000030 magnetization
augmentation part -0.4490636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1335
0.4915 0.0922 0.0322 0.0322 0.0197
free energy = -0.281896954664E+02 energy without entropy= -0.278942866671E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.4280175E-01 (-0.7060897E-01)
number of electron 64.0000030 magnetization
augmentation part -0.4412804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1344
0.5532 0.1188 0.0525 0.0315 0.0315 0.0186
free energy = -0.281468937145E+02 energy without entropy= -0.278478212012E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4535242E-01 (-0.2100319E-01)
number of electron 64.0000031 magnetization
augmentation part -0.5681098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1534
0.5706 0.2705 0.1052 0.0464 0.0311 0.0311 0.0188
free energy = -0.281015412968E+02 energy without entropy= -0.277466147770E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5230338E-02 (-0.5595567E-02)
number of electron 64.0000030 magnetization
augmentation part -0.5151494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1687
0.4917 0.4917 0.1390 0.0996 0.0465 0.0312 0.0312 0.0188
free energy = -0.281067716350E+02 energy without entropy= -0.277612586831E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.7244395E-03 (-0.3169747E-02)
number of electron 64.0000030 magnetization
augmentation part -0.5505535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1889
0.5960 0.5960 0.1974 0.1000 0.0829 0.0465 0.0312 0.0312 0.0188
free energy = -0.281060471955E+02 energy without entropy= -0.277505667932E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1570425E-02 (-0.2270678E-02)
number of electron 64.0000029 magnetization
augmentation part -0.5423210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2345
0.8118 0.8118 0.2714 0.1482 0.1011 0.0728 0.0464 0.0312 0.0312 0.0188
free energy = -0.281044767702E+02 energy without entropy= -0.277506276923E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2874588E-04 (-0.1096226E-02)
number of electron 64.0000028 magnetization
augmentation part -0.5658570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2886
1.0895 1.0895 0.3472 0.2111 0.1374 0.1012 0.0188 0.0312 0.0312 0.0464
0.0712
free energy = -0.281045055161E+02 energy without entropy= -0.277446924612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2104426E-04 (-0.5635434E-03)
number of electron 64.0000028 magnetization
augmentation part -0.5663157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3170
1.2528 1.2528 0.4047 0.2858 0.1709 0.1371 0.1012 0.0188 0.0312 0.0312
0.0464 0.0712
free energy = -0.281045265604E+02 energy without entropy= -0.277416645256E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3866647E-04 (-0.2639715E-03)
number of electron 64.0000028 magnetization
augmentation part -0.5674850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3678
2.1052 0.9365 0.6117 0.3451 0.2108 0.1395 0.1323 0.1012 0.0188 0.0312
0.0312 0.0464 0.0711
free energy = -0.281044878939E+02 energy without entropy= -0.277445387416E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4409307E-04 (-0.1580792E-03)
number of electron 64.0000028 magnetization
augmentation part -0.5640035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3723
2.1974 0.9068 0.7197 0.3604 0.2521 0.2044 0.1412 0.1297 0.1012 0.0188
0.0312 0.0312 0.0464 0.0712
free energy = -0.281044438008E+02 energy without entropy= -0.277462851511E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1604015E-04 (-0.7127425E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5597361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3653
2.1948 0.8886 0.7745 0.3667 0.3270 0.2047 0.1586 0.1399 0.1243 0.1012
0.0188 0.0312 0.0312 0.0464 0.0711
free energy = -0.281044598410E+02 energy without entropy= -0.277459446970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3748932E-04 (-0.3280559E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5599880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3979
2.2757 0.9231 0.9231 0.6922 0.3782 0.2730 0.2024 0.0188 0.0312 0.0312
0.0464 0.0711 0.1012 0.1464 0.1293 0.1235
free energy = -0.281044223517E+02 energy without entropy= -0.277465763374E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3811952E-04 (-0.1696880E-04)
number of electron 64.0000028 magnetization
augmentation part -0.5594168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4290
2.5501 1.1246 1.1246 0.6674 0.3819 0.3221 0.2275 0.1993 0.0188 0.0312
0.0312 0.0464 0.0711 0.1012 0.1440 0.1309 0.1203
free energy = -0.281044604712E+02 energy without entropy= -0.277457445239E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 19) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1197544E-04 (-0.9029689E-05)
number of electron 64.0000028 magnetization
augmentation part -0.5593131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4412
2.7510 1.1690 1.1690 0.5300 0.5300 0.3786 0.3070 0.2156 0.1953 0.0188
0.0312 0.0312 0.0464 0.0711 0.1012 0.1452 0.1299 0.1209
free energy = -0.281044724466E+02 energy without entropy= -0.277460426760E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 20) ---------------------------------------
eigenvalue-minimisations : 223
total energy-change (2. order) : 0.4407351E-05 (-0.2607582E-05)
number of electron 64.0000028 magnetization
augmentation part -0.5593131 magnetization
free energy = -0.281044680393E+02 energy without entropy= -0.277460390399E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8999 2 -74.0134 3 -73.9776 4 -96.2634 5 -95.7034
6 -96.0526 7 -95.9413 8 -96.5196 9 -95.6364 10 -78.8955
11 -40.7101 12 -40.6074 13 -41.0899 14 -40.4444 15 -40.1171
16 -40.4164 17 -40.4456 18 -40.8881 19 -40.8343 20 -40.7345
21 -40.9223 22 -40.9924 23 -41.0771 24 -40.6368 25 -40.7263
26 -40.4902 27 -40.9344 28 -40.4101 29 -40.5228
E-fermi : -4.8067 XC(G=0): -3.2923 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6630 2.00000
2 -16.2856 2.00000
3 -16.2744 2.00000
4 -16.2670 2.00000
5 -12.5748 2.00000
6 -12.2898 2.00000
7 -11.6855 2.00000
8 -11.6666 2.00000
9 -11.6176 2.00000
10 -11.3278 2.00000
11 -7.2619 2.00000
12 -7.0166 2.00000
13 -6.0577 2.00000
14 -5.9677 2.00000
15 -5.6801 2.00000
16 -5.5713 2.00000
17 -5.3905 2.00029
18 -5.2846 2.00374
19 -5.2165 2.01361
20 -5.1291 2.04505
21 -5.1110 2.05338
22 -5.0512 2.07091
23 -5.0082 2.05172
24 -4.9862 2.02195
25 -4.9493 1.92853
26 -4.9289 1.84976
27 -4.8919 1.65345
28 -4.8780 1.56289
29 -4.8704 1.50942
30 -4.8627 1.45369
31 -4.8286 1.18391
32 -4.8185 1.09941
33 -4.7955 0.90503
34 -4.7729 0.71822
35 -4.7682 0.68067
36 -4.7478 0.52433
37 -4.7382 0.45619
38 -4.7166 0.31641
39 -4.6773 0.11996
40 -4.6569 0.04811
41 -4.6470 0.02059
42 -4.5685 -0.07055
43 -4.5384 -0.06733
44 -4.5008 -0.05262
45 -4.4621 -0.03510
46 -4.4100 -0.01685
47 -4.3942 -0.01300
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6629 2.00000
2 -16.2856 2.00000
3 -16.2744 2.00000
4 -16.2670 2.00000
5 -12.5748 2.00000
6 -12.2898 2.00000
7 -11.6855 2.00000
8 -11.6666 2.00000
9 -11.6176 2.00000
10 -11.3278 2.00000
11 -7.2619 2.00000
12 -7.0166 2.00000
13 -6.0584 2.00000
14 -5.9705 2.00000
15 -5.6752 2.00000
16 -5.5777 2.00000
17 -5.3923 2.00028
18 -5.2849 2.00372
19 -5.2222 2.01236
20 -5.1324 2.04352
21 -5.1056 2.05581
22 -5.0703 2.06857
23 -5.0059 2.04935
24 -4.9477 1.92317
25 -4.9111 1.76352
26 -4.9054 1.73304
27 -4.8918 1.65294
28 -4.8757 1.54722
29 -4.8717 1.51868
30 -4.8556 1.39989
31 -4.8267 1.16787
32 -4.8099 1.02699
33 -4.7968 0.91590
34 -4.7726 0.71604
35 -4.7678 0.67713
36 -4.7645 0.65169
37 -4.7520 0.55521
38 -4.7261 0.37540
39 -4.7060 0.25583
40 -4.6705 0.09388
41 -4.6571 0.04874
42 -4.5684 -0.07057
43 -4.5364 -0.06678
44 -4.5011 -0.05277
45 -4.4632 -0.03557
46 -4.4108 -0.01707
47 -4.3952 -0.01322
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6629 2.00000
2 -16.2856 2.00000
3 -16.2744 2.00000
4 -16.2669 2.00000
5 -12.5748 2.00000
6 -12.2898 2.00000
7 -11.6855 2.00000
8 -11.6666 2.00000
9 -11.6176 2.00000
10 -11.3279 2.00000
11 -7.2618 2.00000
12 -7.0166 2.00000
13 -6.0571 2.00000
14 -5.9710 2.00000
15 -5.6821 2.00000
16 -5.5711 2.00000
17 -5.3767 2.00042
18 -5.2669 2.00538
19 -5.2249 2.01178
20 -5.1361 2.04185
21 -5.1103 2.05368
22 -5.0436 2.07039
23 -5.0064 2.04992
24 -5.0054 2.04885
25 -4.9577 1.95516
26 -4.9186 1.80210
27 -4.8942 1.66765
28 -4.8881 1.62939
29 -4.8677 1.49059
30 -4.8654 1.47355
31 -4.8443 1.31161
32 -4.8072 1.00395
33 -4.8007 0.94884
34 -4.7662 0.66435
35 -4.7593 0.61051
36 -4.7433 0.49206
37 -4.7402 0.46987
38 -4.6992 0.22010
39 -4.6852 0.15305
40 -4.6559 0.04515
41 -4.6394 0.00226
42 -4.5680 -0.07060
43 -4.5458 -0.06915
44 -4.5063 -0.05509
45 -4.4609 -0.03459
46 -4.4097 -0.01676
47 -4.3956 -0.01330
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6628 2.00000
2 -16.2856 2.00000
3 -16.2744 2.00000
4 -16.2669 2.00000
5 -12.5748 2.00000
6 -12.2898 2.00000
7 -11.6855 2.00000
8 -11.6666 2.00000
9 -11.6177 2.00000
10 -11.3279 2.00000
11 -7.2618 2.00000
12 -7.0166 2.00000
13 -6.0576 2.00000
14 -5.9743 2.00000
15 -5.6769 2.00000
16 -5.5778 2.00000
17 -5.3843 2.00034
18 -5.2641 2.00569
19 -5.2227 2.01224
20 -5.1214 2.04858
21 -5.1046 2.05626
22 -5.0786 2.06629
23 -5.0188 2.06063
24 -4.9582 1.95668
25 -4.9283 1.84719
26 -4.9067 1.74021
27 -4.8996 1.69953
28 -4.8749 1.54119
29 -4.8694 1.50226
30 -4.8556 1.40021
31 -4.8383 1.26331
32 -4.8064 0.99682
33 -4.7927 0.88128
34 -4.7762 0.74489
35 -4.7716 0.70739
36 -4.7640 0.64704
37 -4.7249 0.36739
38 -4.7109 0.28319
39 -4.7074 0.26376
40 -4.6708 0.09485
41 -4.6641 0.07122
42 -4.5621 -0.07091
43 -4.5336 -0.06589
44 -4.5088 -0.05621
45 -4.4599 -0.03417
46 -4.4126 -0.01756
47 -4.3953 -0.01323
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.932 16.731 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.731 20.093 -0.000 0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -7.350 0.006 -0.000 -10.194 0.008 -0.001
0.000 0.000 0.006 -7.363 -0.000 0.008 -10.213 -0.001
-0.000 -0.000 -0.000 -0.000 -7.350 -0.001 -0.001 -10.194
0.000 0.000 -10.194 0.008 -0.001 -13.491 0.013 -0.001
0.000 -0.000 0.008 -10.213 -0.001 0.013 -13.521 -0.001
-0.000 -0.000 -0.001 -0.001 -10.194 -0.001 -0.001 -13.492
total augmentation occupancy for first ion, spin component: 1
2.640 -0.307 -0.011 0.024 0.021 -0.001 0.002 -0.004
-0.307 0.057 0.026 -0.052 -0.013 -0.001 0.002 0.001
-0.011 0.026 1.073 0.046 0.002 -0.009 0.005 -0.003
0.024 -0.052 0.046 0.977 -0.008 0.005 -0.022 0.002
0.021 -0.013 0.002 -0.008 1.075 -0.003 0.002 -0.009
-0.001 -0.001 -0.009 0.005 -0.003 0.000 -0.000 0.000
0.002 0.002 0.005 -0.022 0.002 -0.000 0.001 -0.000
-0.004 0.001 -0.003 0.002 -0.009 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -280.07804 4.40532 -327.52778 -31.03983 -41.42453 -24.52263
Hartree 299.14730 572.46504 275.68106 -23.26092 -33.51450 -12.21306
E(xc) -193.16409 -193.00054 -193.27839 0.06154 -0.09295 -0.05820
Local -651.97717 -1212.32358 -567.40369 57.73567 74.94067 43.56402
n-local 169.97157 168.61455 164.67714 -1.91404 -1.00039 -4.08880
augment -34.25360 -34.01475 -32.73695 0.38025 0.30531 1.04060
Kinetic 662.83412 662.33330 654.83963 -2.29753 3.03180 -2.01252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.0506313 -26.0513585 -20.2796917 -0.3348620 2.2454199 1.7093964
in kB -16.3560285 -19.3235629 -15.0424363 -0.2483835 1.6655374 1.2679427
external PRESSURE = -16.9073426 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.652E+01 -.313E+01 0.574E+01 -.673E+01 0.416E+01 -.753E+01 0.953E-01 -.149E+01 0.282E+01 -.183E-02 0.787E-02 -.126E-01
0.152E+02 0.990E+01 -.201E+02 -.151E+02 -.990E+01 0.207E+02 -.255E+00 0.302E+00 -.102E+01 0.464E-03 0.380E-02 -.337E-02
-.212E+02 -.903E+01 0.720E+01 0.208E+02 0.939E+01 -.736E+01 0.778E+00 -.516E+00 0.165E+00 -.191E-02 -.182E-02 0.306E-02
-.136E+01 -.439E+01 -.191E+02 0.674E+00 0.516E+01 0.197E+02 0.848E+00 -.959E+00 -.902E+00 0.586E-02 -.119E-01 0.179E-02
-.129E+02 0.903E+01 0.659E+01 0.112E+02 -.111E+02 -.352E+01 0.167E+01 0.184E+01 -.279E+01 0.160E-02 0.236E-02 -.160E-03
-.140E+02 -.323E+01 -.130E+02 0.149E+02 0.423E+01 0.134E+02 -.129E+01 -.156E+01 -.553E+00 0.205E-02 0.353E-02 -.123E-02
-.161E+02 0.433E+01 -.220E+02 0.168E+02 -.482E+01 0.221E+02 -.120E+01 0.793E+00 -.230E+00 0.902E-02 0.732E-02 0.216E-02
0.236E+02 0.129E+01 0.244E+01 -.257E+02 -.155E+01 -.242E+01 0.319E+01 0.432E+00 -.126E+00 -.111E-01 0.242E-02 0.987E-04
0.284E+02 -.145E+02 0.168E+02 -.309E+02 0.161E+02 -.165E+02 0.284E+01 -.163E+01 -.246E+00 0.281E-02 -.606E-02 -.752E-03
-.722E+01 0.155E+02 0.182E+02 0.810E+01 -.156E+02 -.183E+02 -.119E+01 0.188E+00 0.213E+00 0.776E-02 -.648E-02 -.109E-01
-.785E+01 0.676E+01 0.108E+02 0.975E+01 -.895E+01 -.113E+02 -.193E+01 0.220E+01 0.531E+00 0.103E-02 -.314E-02 0.115E-02
-.311E+01 -.130E+01 0.263E+01 0.302E+01 0.127E+01 -.253E+01 -.177E-02 0.132E-01 -.468E-02 -.452E-03 0.140E-03 -.227E-03
-.179E+02 -.582E+01 0.145E+02 0.197E+02 0.706E+01 -.162E+02 -.204E+01 -.125E+01 0.158E+01 -.107E-02 -.506E-03 0.579E-03
0.553E+01 -.138E+01 -.783E+01 -.568E+01 0.122E+01 0.745E+01 -.426E-01 0.363E-01 -.878E-01 -.280E-02 0.406E-02 -.137E-02
-.138E+01 0.690E+00 -.199E+01 0.149E+01 -.399E+00 0.184E+01 0.287E-01 0.956E-01 0.182E-01 0.330E-02 0.169E-02 0.337E-02
-.782E+01 -.213E+01 0.349E+01 0.775E+01 0.217E+01 -.349E+01 -.471E-01 0.101E+00 0.630E-02 -.653E-03 0.381E-03 -.313E-03
-.501E+01 -.170E+01 -.389E+01 0.516E+01 0.160E+01 0.393E+01 -.291E-02 -.699E-01 0.477E-01 0.302E-02 -.140E-02 0.120E-03
0.298E+01 0.210E+01 -.380E+01 -.298E+01 -.183E+01 0.370E+01 -.715E-02 0.475E-01 -.117E-01 -.352E-02 0.161E-02 -.133E-02
0.620E+01 -.689E+00 0.315E+01 -.620E+01 0.617E+00 -.283E+01 -.943E-02 -.452E-01 0.919E-01 0.182E-02 -.561E-05 -.221E-02
0.491E+01 -.255E+01 -.249E+01 -.507E+01 0.286E+01 0.253E+01 -.481E-01 -.559E-01 0.345E-02 -.269E-02 0.101E-03 0.180E-02
-.996E+00 -.275E+01 0.891E+00 0.944E+00 0.250E+01 -.122E+01 0.100E-01 -.787E-01 -.949E-02 0.103E-03 -.115E-02 0.936E-03
0.200E+01 -.208E+01 0.696E+01 -.225E+01 0.193E+01 -.652E+01 -.348E-01 -.416E-01 0.925E-01 -.360E-03 0.275E-03 0.702E-03
0.332E+01 0.968E+00 -.106E+02 -.312E+01 -.706E+00 0.975E+01 0.109E+00 0.111E+00 -.105E+00 0.989E-03 0.799E-02 -.186E-02
0.704E+01 -.110E+01 -.531E+01 -.667E+01 0.685E+00 0.482E+01 0.511E-01 -.102E+00 -.524E-01 -.320E-02 -.535E-02 -.502E-03
0.100E+02 0.331E+01 0.236E+01 -.978E+01 -.327E+01 -.201E+01 -.122E-01 0.500E-01 -.305E-01 -.512E-02 0.536E-02 -.647E-02
-.153E+01 0.175E+01 -.530E+00 0.159E+01 -.195E+01 0.730E+00 -.122E-02 0.662E-01 0.216E-01 0.988E-04 0.159E-02 -.331E-03
-.309E+01 0.909E-01 -.340E+01 0.286E+01 0.205E+00 0.336E+01 -.274E-01 0.264E-01 0.121E-01 0.277E-03 -.608E-04 0.688E-03
0.572E+01 -.837E+00 0.802E+01 -.595E+01 0.110E+01 -.763E+01 -.264E-01 -.619E-02 0.862E-01 -.857E-03 0.383E-03 0.123E-02
-.131E+01 0.243E+01 0.486E+01 0.143E+01 -.226E+01 -.474E+01 -.131E-01 -.279E-01 0.206E-02 0.273E-03 -.553E-03 0.727E-03
-----------------------------------------------------------------------------------------------
-.143E+01 0.152E+01 0.507E+00 -.933E-14 0.711E-14 -.799E-14 0.143E+01 -.153E+01 -.479E+00 0.490E-02 0.124E-01 -.253E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77095 11.74936 6.95705 -0.118970 -0.455504 1.023528
14.67804 7.57697 9.62317 -0.172552 0.308663 -0.384037
6.90302 5.20550 5.36370 0.319658 -0.155402 0.006956
1.44956 3.68670 9.79711 0.166903 -0.200581 -0.292037
3.90261 0.89130 5.71136 -0.048919 -0.211668 0.284684
7.14447 1.87748 10.19865 -0.456440 -0.552529 -0.185556
3.19726 0.03190 10.41879 -0.488817 0.312598 -0.190246
11.45704 0.36494 6.98259 1.038826 0.175316 -0.107412
0.20130 8.92090 4.05609 0.334739 0.017557 0.061452
2.10071 5.52624 4.58877 -0.310095 0.062881 0.095948
1.20583 7.78202 3.75139 -0.024930 0.006491 0.038277
7.59232 7.90376 2.05029 -0.091722 -0.016121 0.100162
4.99350 1.56356 4.84151 -0.185019 -0.009144 -0.052912
12.47890 11.27491 10.40244 -0.192271 -0.113760 -0.470188
1.68976 9.65550 0.53483 0.145424 0.387698 -0.125361
4.30973 8.82614 4.05807 -0.121447 0.139051 0.007150
4.08267 6.51668 8.83241 0.150639 -0.174645 0.083355
10.11957 8.91551 10.08563 -0.016842 0.324731 -0.116277
14.52767 3.81926 6.08014 -0.008301 -0.117446 0.410894
12.99500 2.98763 8.02695 -0.218478 0.256875 0.040405
10.15744 4.03938 5.71271 -0.042876 -0.335168 -0.334868
11.75964 2.47351 3.88889 -0.286422 -0.193795 0.538141
0.23391 10.62915 9.21696 0.312094 0.379745 -0.980277
12.07204 4.61017 9.68741 0.423112 -0.522768 -0.544796
13.17436 9.26808 7.50009 0.242773 0.099352 0.309338
7.60327 10.28173 8.75709 0.054231 -0.127730 0.222007
7.10933 7.45180 8.81763 -0.255728 0.322154 -0.035406
13.06472 -0.36581 3.81408 -0.257832 0.255996 0.477554
8.50477 2.02464 3.52115 0.109262 0.137153 0.119525
-----------------------------------------------------------------------------------
total drift: 0.007774 0.004065 0.003263
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -28.1044680393 eV
energy without entropy= -27.7460390399 energy(sigma->0) = -27.98499171
d Force =-0.4843512E+00[-0.431E+00,-0.538E+00] d Energy =-0.4837134E+00-0.638E-03
d Force = 0.7334302E+01[ 0.704E+01, 0.762E+01] d Ewald = 0.7332655E+01 0.165E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.417E+00 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 88.9664
eigenvalue spectrum of G is338.3714139.5707 38.3747 2.2473 7.6171 7.6171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1064390E+01 (-0.1613772E+02)
number of electron 64.0000039 magnetization
augmentation part -0.5857676 magnetization
free energy = -0.270400819495E+02 energy without entropy= -0.266730921388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3625420E+01 (-0.1719509E+01)
number of electron 64.0000011 magnetization
augmentation part -0.3888136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0813
0.0813
free energy = -0.306655015461E+02 energy without entropy= -0.306119793678E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.1153697E+01 (-0.1151987E+01)
number of electron 64.0000057 magnetization
augmentation part -0.4802721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1094
0.1773 0.0415
free energy = -0.295118050270E+02 energy without entropy= -0.294181578314E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.6209043E+00 (-0.6619898E+00)
number of electron 64.0000070 magnetization
augmentation part -0.0943955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1358
0.3187 0.0493 0.0392
free energy = -0.288909007438E+02 energy without entropy= -0.287882614073E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.6610736E+00 (-0.1709543E+00)
number of electron 64.0000014 magnetization
augmentation part -1.2719274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1647
0.5092 0.0755 0.0397 0.0342
free energy = -0.282298271801E+02 energy without entropy= -0.279835882225E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7403443E-01 (-0.5080131E+00)
number of electron 64.0000036 magnetization
augmentation part -0.4371648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1646
0.5890 0.1125 0.0563 0.0372 0.0280
free energy = -0.283038616052E+02 energy without entropy= -0.282246823651E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3807703E+00 (-0.2073588E+00)
number of electron 64.0000066 magnetization
augmentation part -0.1544207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1525
0.5712 0.1730 0.0686 0.0377 0.0377 0.0269
free energy = -0.279230913035E+02 energy without entropy= -0.277817319196E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2728381E+00 (-0.1028253E+00)
number of electron 64.0000057 magnetization
augmentation part -0.3801722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1555
0.4491 0.3551 0.1179 0.0582 0.0408 0.0408 0.0265
free energy = -0.276502532029E+02 energy without entropy= -0.273891924146E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) : 0.3239908E-01 (-0.2267476E-01)
number of electron 64.0000054 magnetization
augmentation part -0.3688175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1702
0.4731 0.4731 0.1518 0.0976 0.0602 0.0396 0.0396 0.0265
free energy = -0.276178541261E+02 energy without entropy= -0.273306322264E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4652540E-01 (-0.1715707E-01)
number of electron 64.0000043 magnetization
augmentation part -0.4894607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1960
0.5621 0.5621 0.2323 0.1536 0.0874 0.0604 0.0397 0.0397 0.0265
free energy = -0.275713287274E+02 energy without entropy= -0.272163987277E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 699
total energy-change (2. order) :-0.9342148E-02 (-0.9463639E-02)
number of electron 64.0000041 magnetization
augmentation part -0.5951702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2143
0.6751 0.6751 0.2959 0.1537 0.1002 0.0765 0.0607 0.0397 0.0397 0.0265
free energy = -0.275806708756E+02 energy without entropy= -0.271899167673E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1298748E-02 (-0.8293672E-02)
number of electron 64.0000038 magnetization
augmentation part -0.5871291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2365
0.8027 0.8027 0.2605 0.2605 0.1422 0.0954 0.0265 0.0397 0.0397 0.0611
0.0702
free energy = -0.275793721275E+02 energy without entropy= -0.271897950131E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 13) ---------------------------------------
eigenvalue-minimisations : 683
total energy-change (2. order) : 0.2136169E-02 (-0.2470463E-02)
number of electron 64.0000038 magnetization
augmentation part -0.6125660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2807
0.9904 0.9904 0.3717 0.3717 0.1749 0.1409 0.0928 0.0265 0.0397 0.0397
0.0612 0.0689
free energy = -0.275772359590E+02 energy without entropy= -0.271778751739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 14) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.1802542E-03 (-0.2039952E-02)
number of electron 64.0000038 magnetization
augmentation part -0.6213701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3197
1.2255 1.2255 0.4452 0.4452 0.2120 0.1421 0.1306 0.0933 0.0265 0.0397
0.0397 0.0611 0.0695
free energy = -0.275774162132E+02 energy without entropy= -0.271834499300E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3819900E-02 (-0.1396035E-02)
number of electron 64.0000040 magnetization
augmentation part -0.6044423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3482
1.3808 1.3808 0.5098 0.5098 0.3124 0.1904 0.1417 0.1196 0.0265 0.0397
0.0397 0.0929 0.0611 0.0694
free energy = -0.275735963128E+02 energy without entropy= -0.271763491254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1010800E-02 (-0.7629655E-03)
number of electron 64.0000041 magnetization
augmentation part -0.5851125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3579
1.4607 1.4607 0.5547 0.5547 0.3428 0.2295 0.1746 0.1426 0.1187 0.0930
0.0265 0.0397 0.0397 0.0611 0.0694
free energy = -0.275725855126E+02 energy without entropy= -0.271835783042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 17) ---------------------------------------
eigenvalue-minimisations : 699
total energy-change (2. order) :-0.1274041E-02 (-0.7078044E-03)
number of electron 64.0000040 magnetization
augmentation part -0.5854599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3580
1.5126 1.5126 0.5756 0.5756 0.3242 0.3242 0.1853 0.1443 0.0265 0.0397
0.0397 0.1288 0.1156 0.0929 0.0611 0.0694
free energy = -0.275738595540E+02 energy without entropy= -0.271882084692E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4558455E-03 (-0.3435332E-03)
number of electron 64.0000041 magnetization
augmentation part -0.5728747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3795
1.6275 1.6275 0.6074 0.6074 0.4305 0.4305 0.2340 0.1806 0.1415 0.0265
0.0397 0.0397 0.0611 0.0694 0.0930 0.1211 0.1136
free energy = -0.275734037085E+02 energy without entropy= -0.271914277283E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 19) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2089575E-03 (-0.1652261E-03)
number of electron 64.0000042 magnetization
augmentation part -0.5600090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4187
1.8223 1.8223 0.7173 0.7173 0.5020 0.5020 0.3549 0.2169 0.1755 0.1427
0.0265 0.0397 0.0397 0.0611 0.0694 0.0930 0.1204 0.1126
free energy = -0.275736126660E+02 energy without entropy= -0.271950288616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1579588E-03 (-0.6912462E-04)
number of electron 64.0000042 magnetization
augmentation part -0.5549323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4219
2.1071 1.5144 0.8070 0.8070 0.5083 0.5083 0.3936 0.2753 0.2148 0.1762
0.1425 0.0265 0.0397 0.0397 0.0611 0.0694 0.0930 0.1204 0.1126
free energy = -0.275737706248E+02 energy without entropy= -0.271971410582E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 21) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.4016620E-05 (-0.4028354E-04)
number of electron 64.0000042 magnetization
augmentation part -0.5604484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4516
2.4692 1.1752 1.1752 0.8638 0.5979 0.5979 0.4051 0.4051 0.2467 0.2153
0.1756 0.1425 0.0265 0.0397 0.0397 0.0611 0.0694 0.0930 0.1204 0.1126
free energy = -0.275737666082E+02 energy without entropy= -0.271948285830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 22) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.7309911E-05 (-0.1235690E-04)
number of electron 64.0000042 magnetization
augmentation part -0.5624560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4864
2.7493 1.4501 1.4501 0.7731 0.6494 0.6494 0.4242 0.4242 0.3095 0.2446
0.2105 0.1755 0.1425 0.0265 0.0397 0.0397 0.0611 0.0694 0.0930 0.1204
0.1126
free energy = -0.275737739181E+02 energy without entropy= -0.271943849716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 23) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1130299E-04 (-0.6746538E-05)
number of electron 64.0000042 magnetization
augmentation part -0.5624879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4947
2.8050 1.5289 1.5289 0.6929 0.6929 0.6846 0.4706 0.4706 0.3395 0.3395
0.2368 0.2130 0.1755 0.1426 0.0265 0.0397 0.0397 0.0611 0.0694 0.0930
0.1204 0.1126
free energy = -0.275737852211E+02 energy without entropy= -0.271948408721E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 24) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6497633E-05 (-0.2638449E-05)
number of electron 64.0000042 magnetization
augmentation part -0.5624879 magnetization
free energy = -0.275737917187E+02 energy without entropy= -0.271957770449E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8715 2 -74.0544 3 -73.9877 4 -96.2413 5 -95.6767
6 -96.0757 7 -95.9464 8 -96.5296 9 -95.6345 10 -78.9025
11 -40.7183 12 -40.6241 13 -41.0531 14 -40.4151 15 -40.1633
16 -40.4518 17 -40.4155 18 -40.8972 19 -40.8799 20 -40.7382
21 -40.9075 22 -40.9810 23 -41.0443 24 -40.6242 25 -40.7039
26 -40.5065 27 -40.9261 28 -40.3971 29 -40.5228
E-fermi : -4.8164 XC(G=0): -3.3011 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6690 2.00000
2 -16.3024 2.00000
3 -16.2836 2.00000
4 -16.2533 2.00000
5 -12.5326 2.00000
6 -12.2773 2.00000
7 -11.6934 2.00000
8 -11.6808 2.00000
9 -11.6335 2.00000
10 -11.3338 2.00000
11 -7.2356 2.00000
12 -7.0160 2.00000
13 -6.0165 2.00000
14 -5.8437 2.00000
15 -5.6168 2.00000
16 -5.5583 2.00000
17 -5.3861 2.00042
18 -5.2791 2.00511
19 -5.1875 2.02476
20 -5.1282 2.04992
21 -5.0949 2.06409
22 -5.0353 2.06475
23 -5.0227 2.05625
24 -4.9933 2.01729
25 -4.9501 1.89704
26 -4.9346 1.83182
27 -4.9070 1.68676
28 -4.8820 1.52366
29 -4.8763 1.48291
30 -4.8626 1.37971
31 -4.8340 1.14860
32 -4.8226 1.05295
33 -4.8078 0.92760
34 -4.7873 0.75711
35 -4.7727 0.63962
36 -4.7576 0.52580
37 -4.7544 0.50236
38 -4.7225 0.29443
39 -4.6939 0.14900
40 -4.6784 0.08760
41 -4.6704 0.06033
42 -4.5997 -0.06349
43 -4.5285 -0.06051
44 -4.4910 -0.04367
45 -4.4827 -0.03991
46 -4.4112 -0.01470
47 -4.3825 -0.00891
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6689 2.00000
2 -16.3024 2.00000
3 -16.2836 2.00000
4 -16.2533 2.00000
5 -12.5326 2.00000
6 -12.2773 2.00000
7 -11.6934 2.00000
8 -11.6808 2.00000
9 -11.6335 2.00000
10 -11.3338 2.00000
11 -7.2356 2.00000
12 -7.0160 2.00000
13 -6.0188 2.00000
14 -5.8477 2.00000
15 -5.6100 2.00000
16 -5.5642 2.00000
17 -5.3745 2.00057
18 -5.2878 2.00428
19 -5.1917 2.02332
20 -5.1258 2.05102
21 -5.1010 2.06180
22 -5.0619 2.07091
23 -5.0092 2.04194
24 -4.9509 1.89997
25 -4.9237 1.77890
26 -4.9096 1.70189
27 -4.8978 1.62976
28 -4.8859 1.55115
29 -4.8805 1.51306
30 -4.8550 1.32055
31 -4.8325 1.13593
32 -4.8297 1.11275
33 -4.8074 0.92422
34 -4.7838 0.72813
35 -4.7785 0.68599
36 -4.7718 0.63313
37 -4.7631 0.56635
38 -4.7324 0.35423
39 -4.7145 0.24976
40 -4.6829 0.10423
41 -4.6777 0.08490
42 -4.5993 -0.06374
43 -4.5441 -0.06618
44 -4.4961 -0.04602
45 -4.4712 -0.03486
46 -4.4053 -0.01332
47 -4.3999 -0.01214
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6689 2.00000
2 -16.3024 2.00000
3 -16.2836 2.00000
4 -16.2533 2.00000
5 -12.5326 2.00000
6 -12.2773 2.00000
7 -11.6934 2.00000
8 -11.6808 2.00000
9 -11.6335 2.00000
10 -11.3338 2.00000
11 -7.2355 2.00000
12 -7.0160 2.00000
13 -6.0158 2.00000
14 -5.8510 2.00000
15 -5.6186 2.00000
16 -5.5585 2.00000
17 -5.3531 2.00098
18 -5.2788 2.00515
19 -5.1932 2.02284
20 -5.1203 2.05354
21 -5.1095 2.05831
22 -5.0350 2.06456
23 -5.0181 2.05204
24 -5.0067 2.03872
25 -4.9554 1.91650
26 -4.9259 1.79044
27 -4.9032 1.66333
28 -4.8941 1.60576
29 -4.8769 1.48684
30 -4.8709 1.44307
31 -4.8441 1.23188
32 -4.8231 1.05671
33 -4.8095 0.94167
34 -4.7786 0.68671
35 -4.7644 0.57658
36 -4.7620 0.55824
37 -4.7483 0.45904
38 -4.7122 0.23737
39 -4.6986 0.16994
40 -4.6781 0.08629
41 -4.6544 0.01486
42 -4.6012 -0.06263
43 -4.5375 -0.06395
44 -4.4958 -0.04586
45 -4.4788 -0.03814
46 -4.4093 -0.01423
47 -4.3834 -0.00906
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6688 2.00000
2 -16.3023 2.00000
3 -16.2836 2.00000
4 -16.2533 2.00000
5 -12.5326 2.00000
6 -12.2773 2.00000
7 -11.6934 2.00000
8 -11.6808 2.00000
9 -11.6335 2.00000
10 -11.3338 2.00000
11 -7.2355 2.00000
12 -7.0159 2.00000
13 -6.0178 2.00000
14 -5.8557 2.00000
15 -5.6113 2.00000
16 -5.5649 2.00000
17 -5.3467 2.00115
18 -5.2768 2.00535
19 -5.1922 2.02316
20 -5.1194 2.05394
21 -5.0974 2.06316
22 -5.0747 2.06966
23 -5.0249 2.05803
24 -4.9614 1.93674
25 -4.9341 1.82952
26 -4.9146 1.73039
27 -4.9034 1.66504
28 -4.8868 1.55671
29 -4.8785 1.49882
30 -4.8615 1.37105
31 -4.8417 1.21250
32 -4.8281 1.09891
33 -4.8011 0.87079
34 -4.7935 0.80820
35 -4.7786 0.68658
36 -4.7714 0.62991
37 -4.7354 0.37336
38 -4.7242 0.30440
39 -4.7075 0.21322
40 -4.6856 0.11454
41 -4.6791 0.08982
42 -4.5882 -0.06848
43 -4.5418 -0.06543
44 -4.5071 -0.05109
45 -4.4668 -0.03303
46 -4.4065 -0.01358
47 -4.3991 -0.01198
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.929 16.727 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.727 20.089 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.347 0.005 0.000 -10.189 0.008 0.000
0.000 0.000 0.005 -7.355 -0.001 0.008 -10.202 -0.002
-0.000 -0.000 0.000 -0.001 -7.349 0.000 -0.002 -10.192
0.000 0.000 -10.189 0.008 0.000 -13.484 0.012 0.000
0.000 0.000 0.008 -10.202 -0.002 0.012 -13.503 -0.002
-0.000 -0.000 0.000 -0.002 -10.192 0.000 -0.002 -13.488
total augmentation occupancy for first ion, spin component: 1
2.656 -0.312 -0.005 0.000 0.024 -0.001 0.002 -0.004
-0.312 0.053 0.016 -0.015 -0.019 -0.000 0.001 0.001
-0.005 0.016 1.063 0.049 0.005 -0.009 0.002 -0.003
0.000 -0.015 0.049 1.000 -0.014 0.002 -0.017 0.002
0.024 -0.019 0.005 -0.014 1.051 -0.003 0.002 -0.010
-0.001 -0.000 -0.009 0.002 -0.003 0.000 -0.000 0.000
0.002 0.001 0.002 -0.017 0.002 -0.000 0.001 -0.000
-0.004 0.001 -0.003 0.002 -0.010 0.000 -0.000 0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -284.52464 -1.18202 -326.76656 -31.46579 -36.43252 -26.83817
Hartree 294.27455 566.52924 276.46491 -23.51413 -29.77697 -13.38504
E(xc) -193.13856 -192.91978 -193.27492 0.07417 -0.08309 -0.07477
Local -642.64796 -1200.44504 -569.45571 58.71923 66.98383 47.47541
n-local 170.38170 168.37799 164.68672 -2.10978 -1.29056 -3.93695
augment -34.31803 -33.94932 -32.72541 0.44169 0.38359 1.01758
Kinetic 662.56867 661.54286 656.35431 -2.99072 2.42554 -2.12657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9349767 -26.5767765 -19.2473710 -0.8453274 2.2098230 2.1314873
in kB -16.2702418 -19.7132911 -14.2767137 -0.6270205 1.6391335 1.5810281
external PRESSURE = -16.7534155 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.627E+01 -.419E+01 0.458E+01 -.664E+01 0.491E+01 -.530E+01 0.370E+00 -.101E+01 0.111E+01 0.538E-03 -.231E-02 0.491E-02
0.149E+02 0.101E+02 -.202E+02 -.148E+02 -.104E+02 0.208E+02 -.240E+00 0.857E+00 -.110E+01 0.449E-02 -.247E-02 -.151E-02
-.217E+02 -.844E+01 0.684E+01 0.212E+02 0.875E+01 -.705E+01 0.784E+00 -.427E+00 0.248E+00 -.287E-02 -.512E-03 0.371E-02
-.156E+01 -.429E+01 -.184E+02 0.614E+00 0.504E+01 0.190E+02 0.122E+01 -.948E+00 -.816E+00 -.110E-02 0.100E-01 -.342E-02
-.137E+02 0.898E+01 0.552E+01 0.125E+02 -.110E+02 -.177E+01 0.122E+01 0.185E+01 -.345E+01 -.478E-02 0.378E-02 0.272E-02
-.129E+02 -.303E+01 -.125E+02 0.136E+02 0.397E+01 0.129E+02 -.990E+00 -.145E+01 -.483E+00 -.237E-02 0.632E-02 -.411E-02
-.151E+02 0.442E+01 -.202E+02 0.162E+02 -.475E+01 0.199E+02 -.173E+01 0.513E+00 0.240E+00 -.482E-02 -.215E-02 -.619E-02
0.238E+02 0.865E+00 0.178E+01 -.259E+02 -.108E+01 -.192E+01 0.301E+01 0.349E+00 0.144E+00 0.591E-02 0.800E-04 0.187E-02
0.281E+02 -.124E+02 0.170E+02 -.310E+02 0.140E+02 -.169E+02 0.303E+01 -.149E+01 0.104E-01 0.346E-02 -.638E-02 0.527E-02
-.703E+01 0.152E+02 0.180E+02 0.792E+01 -.153E+02 -.181E+02 -.119E+01 0.215E+00 0.164E+00 0.991E-03 -.850E-04 0.289E-02
-.837E+01 0.660E+01 0.110E+02 0.103E+02 -.866E+01 -.115E+02 -.195E+01 0.212E+01 0.569E+00 -.720E-05 -.161E-02 0.806E-03
-.311E+01 -.127E+01 0.267E+01 0.301E+01 0.125E+01 -.256E+01 -.320E-02 0.131E-01 -.448E-02 -.104E-02 -.267E-02 0.849E-03
-.177E+02 -.593E+01 0.146E+02 0.193E+02 0.711E+01 -.162E+02 -.198E+01 -.125E+01 0.159E+01 -.134E-03 0.284E-02 0.396E-03
0.510E+01 -.135E+01 -.747E+01 -.523E+01 0.121E+01 0.707E+01 -.414E-01 0.326E-01 -.939E-01 0.200E-02 -.175E-02 -.215E-02
-.122E+01 0.112E+01 -.237E+01 0.141E+01 -.716E+00 0.212E+01 0.475E-01 0.118E+00 -.994E-03 -.920E-03 -.333E-02 -.952E-03
-.765E+01 -.219E+01 0.346E+01 0.761E+01 0.221E+01 -.346E+01 -.402E-01 0.993E-01 0.435E-02 -.962E-03 -.232E-02 0.119E-02
-.538E+01 -.202E+01 -.383E+01 0.536E+01 0.180E+01 0.389E+01 -.220E-01 -.858E-01 0.537E-01 0.145E-03 0.493E-03 -.671E-03
0.303E+01 0.204E+01 -.377E+01 -.303E+01 -.178E+01 0.368E+01 -.621E-02 0.457E-01 -.127E-01 0.102E-02 -.112E-02 -.149E-02
0.604E+01 -.869E+00 0.312E+01 -.611E+01 0.759E+00 -.275E+01 -.218E-01 -.473E-01 0.938E-01 0.140E-02 0.114E-02 0.544E-03
0.494E+01 -.249E+01 -.274E+01 -.504E+01 0.278E+01 0.264E+01 -.316E-01 -.556E-01 -.185E-01 0.174E-02 0.626E-03 -.109E-02
-.955E+00 -.249E+01 0.913E+00 0.888E+00 0.228E+01 -.122E+01 0.497E-02 -.706E-01 -.724E-02 -.248E-02 0.201E-02 0.298E-03
0.206E+01 -.193E+01 0.656E+01 -.233E+01 0.181E+01 -.616E+01 -.363E-01 -.340E-01 0.788E-01 0.831E-03 0.186E-02 0.151E-02
0.262E+01 -.955E+00 -.863E+01 -.252E+01 0.889E+00 0.817E+01 0.846E-01 0.538E-01 -.277E-01 -.217E-03 -.280E-02 -.301E-02
0.678E+01 -.795E+00 -.506E+01 -.644E+01 0.444E+00 0.463E+01 0.413E-01 -.890E-01 -.406E-01 0.197E-02 0.199E-02 -.986E-03
0.101E+02 0.315E+01 0.235E+01 -.977E+01 -.314E+01 -.201E+01 -.377E-02 0.395E-01 -.344E-01 0.306E-02 -.150E-02 0.321E-02
-.133E+01 0.170E+01 -.543E+00 0.138E+01 -.190E+01 0.731E+00 -.183E-02 0.662E-01 0.190E-01 -.929E-03 -.262E-02 -.108E-02
-.271E+01 0.825E-01 -.346E+01 0.261E+01 0.261E+00 0.340E+01 -.124E-01 0.322E-01 0.120E-01 -.228E-02 -.176E-02 -.162E-02
0.631E+01 -.123E+01 0.797E+01 -.645E+01 0.143E+01 -.763E+01 -.118E-01 -.192E-01 0.738E-01 0.109E-02 -.215E-03 0.159E-02
-.111E+01 0.221E+01 0.449E+01 0.128E+01 -.208E+01 -.440E+01 -.989E-02 -.274E-01 -.963E-03 -.157E-02 0.327E-02 0.202E-02
-----------------------------------------------------------------------------------------------
-.147E+01 0.603E+00 0.168E+01 0.280E-13 0.622E-14 0.000E+00 0.148E+01 -.595E+00 -.168E+01 0.216E-02 -.117E-02 0.550E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72897 11.76730 6.78587 -0.007888 -0.285804 0.399154
14.67254 7.59923 9.60947 -0.172107 0.543586 -0.451322
6.86625 5.25858 5.39270 0.308404 -0.114537 0.039010
1.51692 3.66719 9.86612 0.279719 -0.194086 -0.227445
3.90638 0.88610 5.72055 -0.033112 -0.193847 0.299940
7.23274 1.92460 10.22160 -0.354040 -0.505478 -0.160027
3.18651 0.02703 10.51438 -0.593672 0.187362 -0.073054
11.46570 0.31496 7.02585 0.985163 0.138357 0.007922
0.16118 8.91550 4.08789 0.213817 0.067845 0.206507
2.10404 5.52068 4.58554 -0.302369 0.074858 0.083854
1.20027 7.80816 3.75678 -0.022976 0.060775 0.052882
7.58985 7.90545 2.05083 -0.102435 -0.012053 0.107062
4.97853 1.56798 4.82161 -0.303324 -0.060669 -0.054958
12.42307 11.38844 10.52688 -0.172160 -0.112689 -0.495343
1.70481 9.68230 0.49318 0.240257 0.519816 -0.255985
4.34263 8.81537 4.05770 -0.079575 0.116461 0.001821
3.98862 6.46284 8.83829 -0.034805 -0.298791 0.116511
10.14413 8.90646 10.09645 -0.010639 0.298388 -0.110878
14.46882 3.80611 6.04516 -0.092441 -0.156795 0.457741
13.03859 3.00208 8.02879 -0.130761 0.236526 -0.114967
10.15045 4.07428 5.72237 -0.064246 -0.284267 -0.312380
11.74349 2.50407 3.81850 -0.315136 -0.153259 0.475842
0.18519 10.55014 9.29378 0.183345 -0.014640 -0.487289
12.04906 4.66867 9.73169 0.377398 -0.437275 -0.467620
13.23710 9.15390 7.37675 0.283206 0.047585 0.305823
7.60881 10.31014 8.74270 0.041843 -0.128571 0.205673
7.17528 7.45658 8.81137 -0.117671 0.374186 -0.046883
13.08778 -0.42409 3.77186 -0.157900 0.178385 0.415044
8.52166 1.96887 3.48231 0.154107 0.108631 0.083364
-----------------------------------------------------------------------------------
total drift: 0.010918 0.006210 0.001797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -27.5737917187 eV
energy without entropy= -27.1957770449 energy(sigma->0) = -27.44778683
d Force =-0.5387870E+00[-0.371E+00,-0.706E+00] d Energy =-0.5306763E+00-0.811E-02
d Force = 0.9290468E+01[ 0.861E+01, 0.997E+01] d Ewald = 0.9272730E+01 0.177E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.316E+00 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 106.4436
eigenvalue spectrum of G is444.0165167.2511 92.9399 22.4315 2.4630 8.0015 8.0015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1993136E-01 (-0.1170193E+00)
number of electron 64.0000045 magnetization
augmentation part -0.5573125 magnetization
free energy = -0.275538538640E+02 energy without entropy= -0.271773142317E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1410184E-01 (-0.6477682E-02)
number of electron 64.0000044 magnetization
augmentation part -0.6098015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0287
0.0287
free energy = -0.275679556994E+02 energy without entropy= -0.271873263590E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) : 0.1191653E-01 (-0.5683592E-02)
number of electron 64.0000044 magnetization
augmentation part -0.5569611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0764
0.1329 0.0200
free energy = -0.275560391709E+02 energy without entropy= -0.271820333365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4458107E-02 (-0.3422156E-02)
number of electron 64.0000049 magnetization
augmentation part -0.5258192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1027
0.2609 0.0285 0.0187
free energy = -0.275604972781E+02 energy without entropy= -0.271952690731E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.4168029E-02 (-0.3146461E-02)
number of electron 64.0000043 magnetization
augmentation part -0.5841695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1022
0.3226 0.0464 0.0175 0.0224
free energy = -0.275563292487E+02 energy without entropy= -0.271703748475E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1221772E-02 (-0.1728854E-02)
number of electron 64.0000046 magnetization
augmentation part -0.5504496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1300
0.4752 0.1098 0.0286 0.0198 0.0168
free energy = -0.275575510203E+02 energy without entropy= -0.271874899408E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) : 0.9212951E-03 (-0.9840882E-03)
number of electron 64.0000045 magnetization
augmentation part -0.5440921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1360
0.5597 0.1402 0.0511 0.0290 0.0196 0.0167
free energy = -0.275566297251E+02 energy without entropy= -0.271814576421E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1228527E-03 (-0.4165655E-03)
number of electron 64.0000045 magnetization
augmentation part -0.5768954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1425
0.6076 0.1906 0.0923 0.0424 0.0282 0.0196 0.0167
free energy = -0.275565068724E+02 energy without entropy= -0.271757174660E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.2431002E-03 (-0.2120495E-03)
number of electron 64.0000045 magnetization
augmentation part -0.5576951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1485
0.5589 0.3135 0.1348 0.0769 0.0389 0.0284 0.0195 0.0167
free energy = -0.275562637722E+02 energy without entropy= -0.271813069965E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.2325237E-05 (-0.7559735E-04)
number of electron 64.0000045 magnetization
augmentation part -0.5598733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1855
0.6047 0.6047 0.1718 0.1092 0.0745 0.0396 0.0283 0.0167 0.0195
free energy = -0.275562614470E+02 energy without entropy= -0.271795786619E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.1880643E-04 (-0.4817034E-04)
number of electron 64.0000045 magnetization
augmentation part -0.5590684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2638
1.0063 1.0063 0.2180 0.1416 0.0901 0.0718 0.0395 0.0283 0.0167 0.0195
free energy = -0.275562802534E+02 energy without entropy= -0.271786834799E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.3341796E-04 (-0.3415191E-04)
number of electron 64.0000045 magnetization
augmentation part -0.5591813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2967
1.2002 1.2002 0.2768 0.1880 0.1343 0.0882 0.0717 0.0395 0.0167 0.0195
0.0283
free energy = -0.275562468354E+02 energy without entropy= -0.271795488605E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 13) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) : 0.4655254E-05 (-0.1411643E-04)
number of electron 64.0000045 magnetization
augmentation part -0.5595510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3101
1.5202 1.0616 0.3807 0.2156 0.1475 0.1323 0.0879 0.0717 0.0395 0.0167
0.0195 0.0283
free energy = -0.275562421802E+02 energy without entropy= -0.271792970552E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 14) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2506382E-05 (-0.6082617E-05)
number of electron 64.0000045 magnetization
augmentation part -0.5595510 magnetization
free energy = -0.275562396738E+02 energy without entropy= -0.271794503357E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8732 2 -74.0527 3 -73.9865 4 -96.2445 5 -95.6792
6 -96.0735 7 -95.9478 8 -96.5296 9 -95.6371 10 -78.9012
11 -40.7186 12 -40.6219 13 -41.0568 14 -40.4197 15 -40.1593
16 -40.4511 17 -40.4201 18 -40.8950 19 -40.8785 20 -40.7385
21 -40.9069 22 -40.9812 23 -41.0454 24 -40.6212 25 -40.7049
26 -40.5079 27 -40.9263 28 -40.3990 29 -40.5193
E-fermi : -4.8152 XC(G=0): -3.3013 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6677 2.00000
2 -16.3013 2.00000
3 -16.2827 2.00000
4 -16.2544 2.00000
5 -12.5357 2.00000
6 -12.2797 2.00000
7 -11.6938 2.00000
8 -11.6814 2.00000
9 -11.6332 2.00000
10 -11.3349 2.00000
11 -7.2377 2.00000
12 -7.0170 2.00000
13 -6.0140 2.00000
14 -5.8486 2.00000
15 -5.6177 2.00000
16 -5.5593 2.00000
17 -5.3834 2.00044
18 -5.2793 2.00497
19 -5.1876 2.02435
20 -5.1265 2.05017
21 -5.0948 2.06371
22 -5.0347 2.06499
23 -5.0208 2.05556
24 -4.9922 2.01733
25 -4.9495 1.89913
26 -4.9340 1.83450
27 -4.9053 1.68315
28 -4.8808 1.52332
29 -4.8752 1.48300
30 -4.8625 1.38782
31 -4.8322 1.14322
32 -4.8222 1.05943
33 -4.8063 0.92466
34 -4.7860 0.75577
35 -4.7722 0.64499
36 -4.7570 0.52963
37 -4.7524 0.49658
38 -4.7218 0.29701
39 -4.6929 0.14966
40 -4.6767 0.08559
41 -4.6687 0.05862
42 -4.5976 -0.06403
43 -4.5300 -0.06157
44 -4.4910 -0.04417
45 -4.4866 -0.04218
46 -4.4118 -0.01512
47 -4.3869 -0.00985
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6676 2.00000
2 -16.3013 2.00000
3 -16.2827 2.00000
4 -16.2543 2.00000
5 -12.5357 2.00000
6 -12.2796 2.00000
7 -11.6938 2.00000
8 -11.6814 2.00000
9 -11.6332 2.00000
10 -11.3349 2.00000
11 -7.2377 2.00000
12 -7.0169 2.00000
13 -6.0163 2.00000
14 -5.8524 2.00000
15 -5.6109 2.00000
16 -5.5653 2.00000
17 -5.3726 2.00058
18 -5.2878 2.00418
19 -5.1922 2.02278
20 -5.1248 2.05096
21 -5.0994 2.06196
22 -5.0617 2.07090
23 -5.0081 2.04203
24 -4.9489 1.89658
25 -4.9223 1.77757
26 -4.9084 1.70133
27 -4.8967 1.63027
28 -4.8845 1.54886
29 -4.8794 1.51303
30 -4.8547 1.32721
31 -4.8301 1.12523
32 -4.8294 1.11973
33 -4.8060 0.92225
34 -4.7825 0.72710
35 -4.7769 0.68185
36 -4.7714 0.63914
37 -4.7632 0.57555
38 -4.7315 0.35580
39 -4.7139 0.25274
40 -4.6817 0.10391
41 -4.6761 0.08332
42 -4.5976 -0.06403
43 -4.5442 -0.06655
44 -4.4965 -0.04670
45 -4.4751 -0.03705
46 -4.4079 -0.01418
47 -4.4010 -0.01261
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6676 2.00000
2 -16.3013 2.00000
3 -16.2827 2.00000
4 -16.2543 2.00000
5 -12.5357 2.00000
6 -12.2796 2.00000
7 -11.6938 2.00000
8 -11.6814 2.00000
9 -11.6332 2.00000
10 -11.3350 2.00000
11 -7.2375 2.00000
12 -7.0169 2.00000
13 -6.0132 2.00000
14 -5.8556 2.00000
15 -5.6195 2.00000
16 -5.5595 2.00000
17 -5.3515 2.00099
18 -5.2775 2.00516
19 -5.1935 2.02234
20 -5.1206 2.05289
21 -5.1079 2.05851
22 -5.0339 2.06459
23 -5.0165 2.05152
24 -5.0060 2.03935
25 -4.9550 1.91912
26 -4.9252 1.79254
27 -4.9015 1.65995
28 -4.8932 1.60752
29 -4.8757 1.48670
30 -4.8699 1.44424
31 -4.8432 1.23462
32 -4.8211 1.04954
33 -4.8088 0.94555
34 -4.7774 0.68579
35 -4.7637 0.57984
36 -4.7605 0.55536
37 -4.7472 0.45978
38 -4.7114 0.23913
39 -4.6978 0.17148
40 -4.6762 0.08369
41 -4.6531 0.01453
42 -4.5990 -0.06326
43 -4.5391 -0.06493
44 -4.4971 -0.04700
45 -4.4810 -0.03963
46 -4.4099 -0.01467
47 -4.3877 -0.00999
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6675 2.00000
2 -16.3013 2.00000
3 -16.2826 2.00000
4 -16.2543 2.00000
5 -12.5357 2.00000
6 -12.2796 2.00000
7 -11.6938 2.00000
8 -11.6814 2.00000
9 -11.6332 2.00000
10 -11.3350 2.00000
11 -7.2375 2.00000
12 -7.0169 2.00000
13 -6.0152 2.00000
14 -5.8601 2.00000
15 -5.6122 2.00000
16 -5.5659 2.00000
17 -5.3468 2.00111
18 -5.2750 2.00542
19 -5.1927 2.02262
20 -5.1180 2.05404
21 -5.0962 2.06317
22 -5.0742 2.06953
23 -5.0240 2.05824
24 -4.9598 1.93532
25 -4.9329 1.82942
26 -4.9127 1.72595
27 -4.9031 1.67006
28 -4.8854 1.55537
29 -4.8773 1.49810
30 -4.8606 1.37359
31 -4.8407 1.21349
32 -4.8257 1.08890
33 -4.8000 0.87188
34 -4.7919 0.80448
35 -4.7777 0.68825
36 -4.7715 0.63996
37 -4.7346 0.37558
38 -4.7231 0.30432
39 -4.7066 0.21438
40 -4.6847 0.11541
41 -4.6780 0.09003
42 -4.5865 -0.06865
43 -4.5420 -0.06587
44 -4.5083 -0.05218
45 -4.4696 -0.03467
46 -4.4096 -0.01457
47 -4.3997 -0.01235
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.929 16.728 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.728 20.089 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.347 0.005 0.000 -10.189 0.008 0.000
0.000 0.000 0.005 -7.356 -0.001 0.008 -10.203 -0.002
-0.000 -0.000 0.000 -0.001 -7.349 0.000 -0.002 -10.192
0.000 0.000 -10.189 0.008 0.000 -13.484 0.012 0.000
0.000 0.000 0.008 -10.203 -0.002 0.012 -13.504 -0.002
-0.000 -0.000 0.000 -0.002 -10.192 0.000 -0.002 -13.488
total augmentation occupancy for first ion, spin component: 1
2.656 -0.312 -0.005 0.001 0.024 -0.001 0.002 -0.004
-0.312 0.053 0.016 -0.016 -0.019 -0.000 0.001 0.001
-0.005 0.016 1.065 0.049 0.005 -0.009 0.002 -0.003
0.001 -0.016 0.049 0.998 -0.013 0.002 -0.017 0.002
0.024 -0.019 0.005 -0.013 1.052 -0.003 0.002 -0.010
-0.001 -0.000 -0.009 0.002 -0.003 0.000 -0.000 0.000
0.002 0.001 0.002 -0.017 0.002 -0.000 0.001 -0.000
-0.004 0.001 -0.003 0.002 -0.010 0.000 -0.000 0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -283.98974 -1.55462 -326.93421 -31.30340 -36.85351 -26.48055
Hartree 294.66228 566.53561 276.40948 -23.39188 -30.10318 -13.15940
E(xc) -193.13295 -192.92208 -193.26976 0.07387 -0.08530 -0.07279
Local -643.51800 -1200.13407 -569.15443 58.46979 67.65402 46.87920
n-local 170.31705 168.36733 164.63186 -2.13107 -1.26241 -3.94018
augment -34.31336 -33.95481 -32.72234 0.44667 0.37496 1.01695
Kinetic 662.63033 661.75838 656.32867 -2.96990 2.49882 -2.16000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8750990 -26.4349674 -19.2414346 -0.8059155 2.2234034 2.0832301
in kB -16.2258277 -19.6081044 -14.2723104 -0.5977868 1.6492067 1.5452334
external PRESSURE = -16.7020808 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.644E+01 -.403E+01 0.469E+01 -.681E+01 0.477E+01 -.544E+01 0.388E+00 -.102E+01 0.119E+01 -.172E-01 -.263E-03 -.181E-01
0.149E+02 0.101E+02 -.201E+02 -.148E+02 -.104E+02 0.207E+02 -.248E+00 0.815E+00 -.110E+01 -.124E-01 -.364E-02 -.815E-02
-.217E+02 -.848E+01 0.685E+01 0.213E+02 0.880E+01 -.707E+01 0.776E+00 -.437E+00 0.240E+00 0.813E-02 -.418E-02 0.867E-02
-.152E+01 -.429E+01 -.184E+02 0.601E+00 0.505E+01 0.190E+02 0.118E+01 -.965E+00 -.822E+00 -.191E-02 0.755E-03 -.651E-03
-.136E+02 0.897E+01 0.565E+01 0.123E+02 -.110E+02 -.193E+01 0.123E+01 0.185E+01 -.342E+01 -.125E-02 0.917E-02 0.350E-02
-.129E+02 -.303E+01 -.126E+02 0.136E+02 0.396E+01 0.129E+02 -.993E+00 -.144E+01 -.485E+00 0.705E-02 0.122E-02 0.746E-04
-.152E+02 0.439E+01 -.204E+02 0.163E+02 -.474E+01 0.201E+02 -.173E+01 0.546E+00 0.199E+00 0.974E-02 0.349E-02 -.778E-04
0.237E+02 0.935E+00 0.186E+01 -.257E+02 -.115E+01 -.198E+01 0.299E+01 0.355E+00 0.113E+00 -.367E-02 0.182E-02 0.549E-02
0.282E+02 -.126E+02 0.170E+02 -.310E+02 0.142E+02 -.168E+02 0.301E+01 -.149E+01 -.254E-01 -.131E-01 -.455E-02 0.865E-02
-.698E+01 0.152E+02 0.180E+02 0.789E+01 -.153E+02 -.181E+02 -.119E+01 0.212E+00 0.164E+00 -.197E-01 -.138E-01 0.337E-02
-.833E+01 0.662E+01 0.109E+02 0.103E+02 -.868E+01 -.114E+02 -.196E+01 0.212E+01 0.563E+00 -.323E-02 -.548E-02 0.258E-02
-.311E+01 -.127E+01 0.267E+01 0.301E+01 0.125E+01 -.256E+01 -.310E-02 0.130E-01 -.462E-02 0.284E-02 -.107E-02 -.211E-02
-.177E+02 -.590E+01 0.146E+02 0.194E+02 0.709E+01 -.162E+02 -.199E+01 -.125E+01 0.158E+01 0.122E-02 0.306E-02 -.151E-02
0.515E+01 -.137E+01 -.747E+01 -.527E+01 0.122E+01 0.707E+01 -.411E-01 0.325E-01 -.926E-01 -.315E-02 0.158E-02 -.624E-03
-.125E+01 0.106E+01 -.232E+01 0.143E+01 -.673E+00 0.207E+01 0.451E-01 0.115E+00 0.204E-02 0.717E-04 0.138E-02 -.255E-02
-.765E+01 -.220E+01 0.346E+01 0.761E+01 0.222E+01 -.346E+01 -.408E-01 0.997E-01 0.438E-02 0.595E-03 -.247E-02 0.395E-03
-.533E+01 -.198E+01 -.384E+01 0.533E+01 0.178E+01 0.390E+01 -.197E-01 -.836E-01 0.531E-01 0.957E-03 -.166E-02 0.354E-03
0.303E+01 0.203E+01 -.377E+01 -.303E+01 -.177E+01 0.368E+01 -.614E-02 0.459E-01 -.127E-01 -.507E-03 -.488E-04 -.358E-03
0.605E+01 -.859E+00 0.313E+01 -.612E+01 0.750E+00 -.276E+01 -.211E-01 -.471E-01 0.941E-01 -.238E-03 0.970E-03 -.999E-03
0.496E+01 -.247E+01 -.272E+01 -.506E+01 0.276E+01 0.263E+01 -.307E-01 -.545E-01 -.174E-01 -.357E-02 0.185E-02 0.256E-02
-.952E+00 -.252E+01 0.910E+00 0.886E+00 0.230E+01 -.122E+01 0.523E-02 -.715E-01 -.714E-02 0.235E-03 0.398E-04 0.182E-02
0.205E+01 -.194E+01 0.658E+01 -.232E+01 0.182E+01 -.618E+01 -.359E-01 -.347E-01 0.797E-01 -.583E-03 0.237E-03 -.203E-03
0.268E+01 -.843E+00 -.869E+01 -.257E+01 0.795E+00 0.822E+01 0.871E-01 0.581E-01 -.297E-01 -.204E-02 0.964E-03 -.155E-02
0.678E+01 -.784E+00 -.505E+01 -.644E+01 0.439E+00 0.463E+01 0.414E-01 -.888E-01 -.405E-01 -.245E-02 -.126E-02 -.613E-04
0.100E+02 0.312E+01 0.237E+01 -.974E+01 -.312E+01 -.203E+01 -.461E-02 0.400E-01 -.334E-01 -.102E-02 0.271E-03 -.141E-02
-.134E+01 0.168E+01 -.557E+00 0.139E+01 -.188E+01 0.741E+00 -.157E-02 0.649E-01 0.187E-01 0.213E-02 0.175E-02 0.177E-02
-.274E+01 0.905E-01 -.346E+01 0.262E+01 0.254E+00 0.340E+01 -.136E-01 0.324E-01 0.121E-01 0.268E-02 -.122E-02 0.128E-02
0.626E+01 -.122E+01 0.794E+01 -.641E+01 0.142E+01 -.760E+01 -.129E-01 -.185E-01 0.743E-01 -.659E-03 -.232E-03 0.109E-02
-.115E+01 0.222E+01 0.452E+01 0.130E+01 -.209E+01 -.443E+01 -.106E-01 -.273E-01 -.476E-03 0.139E-02 0.286E-04 -.845E-03
-----------------------------------------------------------------------------------------------
-.137E+01 0.645E+00 0.170E+01 0.888E-14 0.222E-14 -.533E-14 0.143E+01 -.618E+00 -.170E+01 -.497E-01 -.113E-01 0.244E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.73534 11.76887 6.79768 -0.002504 -0.287078 0.425187
14.67155 7.59888 9.61252 -0.174515 0.527283 -0.448955
6.86612 5.25470 5.38952 0.306521 -0.118855 0.035193
1.50857 3.66687 9.86140 0.266451 -0.199365 -0.229021
3.90647 0.88812 5.71835 -0.037924 -0.197044 0.305613
7.23103 1.92744 10.22096 -0.351208 -0.499704 -0.160807
3.18540 0.02383 10.50371 -0.597859 0.200983 -0.082234
11.45315 0.31684 7.01888 0.979005 0.140272 -0.004493
0.16269 8.91519 4.08315 0.224077 0.064378 0.190574
2.10725 5.52095 4.58461 -0.301570 0.073880 0.083974
1.20062 7.80609 3.75600 -0.023956 0.056943 0.050628
7.59095 7.90545 2.04980 -0.101464 -0.012705 0.106149
4.98196 1.56832 4.82310 -0.296259 -0.056742 -0.058011
12.43138 11.37689 10.51958 -0.170773 -0.113867 -0.488959
1.70098 9.67526 0.49950 0.228928 0.504870 -0.241384
4.34072 8.81487 4.05758 -0.082396 0.117673 0.001889
3.99729 6.47051 8.83662 -0.018774 -0.286975 0.112424
10.14215 8.90409 10.09653 -0.010135 0.298991 -0.111345
14.47373 3.80768 6.04662 -0.089634 -0.155879 0.458923
13.03838 3.00170 8.02805 -0.127027 0.239693 -0.111640
10.15297 4.07315 5.72485 -0.060867 -0.289653 -0.312045
11.74751 2.50357 3.82143 -0.310895 -0.157441 0.479869
0.19109 10.55748 9.29400 0.193611 0.010674 -0.502570
12.04765 4.66880 9.73304 0.379024 -0.436155 -0.467488
13.22939 9.16099 7.38884 0.280314 0.046082 0.308880
7.60726 10.30495 8.74149 0.043703 -0.137332 0.204271
7.17204 7.45591 8.81236 -0.127050 0.375411 -0.046419
13.08765 -0.42151 3.77184 -0.165243 0.182307 0.416560
8.51808 1.97302 3.48493 0.148420 0.109354 0.085238
-----------------------------------------------------------------------------------
total drift: 0.008102 0.014986 0.008172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -27.5562396738 eV
energy without entropy= -27.1794503357 energy(sigma->0) = -27.43064323
d Force =-0.1755808E-01[-0.167E-01,-0.184E-01] d Energy =-0.1755204E-01-0.604E-05
d Force = 0.5329123E-02[-0.335E-03, 0.110E-01] d Ewald = 0.5335946E-02-0.682E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.315E+00 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 135.7956
eigenvalue spectrum of G is583.1891255.8756165.4507 49.2648 3.1187 7.9038 7.9038 13.6583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1567037E+01 (-0.1727403E+02)
number of electron 64.0000000 magnetization
augmentation part -0.5196404 magnetization
free energy = -0.259892052505E+02 energy without entropy= -0.256241049815E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1777969E+01 (-0.1020779E+01)
number of electron 63.9999999 magnetization
augmentation part -0.4256051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1138
0.1138
free energy = -0.277671747111E+02 energy without entropy= -0.276581965115E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.6035074E+00 (-0.5985069E+00)
number of electron 64.0000007 magnetization
augmentation part -1.1155945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1258
0.2232 0.0284
free energy = -0.283706821609E+02 energy without entropy= -0.282483208637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.1207068E+01 (-0.4516452E+00)
number of electron 63.9999985 magnetization
augmentation part -0.3205776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1131
0.2743 0.0325 0.0325
free energy = -0.271636141859E+02 energy without entropy= -0.271202999355E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 659
total energy-change (2. order) : 0.3184110E+00 (-0.3209976E+00)
number of electron 64.0000014 magnetization
augmentation part -0.6575151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1537
0.4521 0.1090 0.0269 0.0269
free energy = -0.268452031740E+02 energy without entropy= -0.266018243414E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1912387E+00 (-0.3317374E+00)
number of electron 63.9999994 magnetization
augmentation part -0.6496021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1520
0.5372 0.1299 0.0425 0.0251 0.0251
free energy = -0.270364418423E+02 energy without entropy= -0.268356302033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4671445E+00 (-0.1114235E+00)
number of electron 63.9999999 magnetization
augmentation part -0.4155257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1483
0.5499 0.1644 0.0898 0.0355 0.0250 0.0250
free energy = -0.265692973149E+02 energy without entropy= -0.262584723412E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.3272097E-01 (-0.5342906E-01)
number of electron 63.9999996 magnetization
augmentation part -0.7225034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1472
0.5603 0.2164 0.1178 0.0533 0.0252 0.0252 0.0319
free energy = -0.266020182823E+02 energy without entropy= -0.262648596995E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1980156E-01 (-0.5653911E-01)
number of electron 64.0000000 magnetization
augmentation part -0.3436178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1484
0.4336 0.4336 0.1189 0.0818 0.0252 0.0252 0.0385 0.0307
free energy = -0.265822167208E+02 energy without entropy= -0.262937370652E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.6201056E-01 (-0.1454809E-01)
number of electron 63.9999998 magnetization
augmentation part -0.5153679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1768
0.5474 0.5474 0.1771 0.1208 0.0775 0.0397 0.0252 0.0252 0.0306
free energy = -0.265202061627E+02 energy without entropy= -0.261706439917E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7442748E-02 (-0.5963666E-02)
number of electron 64.0000000 magnetization
augmentation part -0.5154053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2149
0.7326 0.7326 0.2508 0.1182 0.1182 0.0759 0.0397 0.0252 0.0252 0.0306
free energy = -0.265276489106E+02 energy without entropy= -0.261611173203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 12) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.4174983E-02 (-0.3783038E-02)
number of electron 64.0000000 magnetization
augmentation part -0.5525088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2603
0.9601 0.9601 0.3064 0.2171 0.1118 0.1118 0.0756 0.0252 0.0252 0.0397
0.0306
free energy = -0.265234739276E+02 energy without entropy= -0.261441430472E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9627389E-03 (-0.2960304E-02)
number of electron 64.0000001 magnetization
augmentation part -0.5852145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2970
1.1697 1.1697 0.4191 0.2493 0.1434 0.1083 0.1083 0.0756 0.0252 0.0252
0.0397 0.0306
free energy = -0.265244366665E+02 energy without entropy= -0.261482077076E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 14) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) : 0.6976505E-03 (-0.1946728E-02)
number of electron 64.0000000 magnetization
augmentation part -0.5827536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3210
1.3214 1.3214 0.5006 0.2960 0.1980 0.1266 0.1064 0.1064 0.0755 0.0252
0.0252 0.0397 0.0306
free energy = -0.265237390160E+02 energy without entropy= -0.261401402253E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 15) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2540438E-03 (-0.1115859E-02)
number of electron 64.0000000 magnetization
augmentation part -0.5738639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3266
1.3808 1.3808 0.4954 0.3801 0.2269 0.1780 0.1201 0.1070 0.1070 0.0755
0.0252 0.0252 0.0397 0.0306
free energy = -0.265234849722E+02 energy without entropy= -0.261453316195E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 16) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) : 0.3702274E-03 (-0.7181620E-03)
number of electron 64.0000000 magnetization
augmentation part -0.5662408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3476
1.6376 1.2839 0.5646 0.5646 0.2826 0.2133 0.1403 0.1184 0.1062 0.1062
0.0755 0.0252 0.0252 0.0397 0.0306
free energy = -0.265231147448E+02 energy without entropy= -0.261484097021E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 17) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.2435167E-03 (-0.3400893E-03)
number of electron 64.0000000 magnetization
augmentation part -0.5614922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3694
2.0069 1.1057 0.6909 0.6909 0.3220 0.2375 0.2000 0.0252 0.0252 0.0306
0.0397 0.0755 0.1319 0.1142 0.1073 0.1073
free energy = -0.265233582615E+02 energy without entropy= -0.261494476115E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2956568E-04 (-0.1937113E-03)
number of electron 64.0000000 magnetization
augmentation part -0.5564835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3976
2.3835 0.8982 0.8982 0.8352 0.4139 0.2869 0.2120 0.1748 0.0252 0.0252
0.0306 0.0397 0.0755 0.1302 0.1176 0.1061 0.1061
free energy = -0.265233286958E+02 energy without entropy= -0.261504187459E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 19) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1384898E-03 (-0.1385099E-03)
number of electron 64.0000000 magnetization
augmentation part -0.5607236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4125
2.5182 1.0384 1.0384 0.7496 0.5009 0.3067 0.2508 0.2008 0.1661 0.0252
0.0252 0.0306 0.0397 0.0755 0.1288 0.1175 0.1061 0.1061
free energy = -0.265234671856E+02 energy without entropy= -0.261492638354E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3672668E-04 (-0.5149485E-04)
number of electron 64.0000000 magnetization
augmentation part -0.5613376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4354
2.6159 1.1977 1.1977 0.6582 0.6582 0.4108 0.2965 0.2251 0.1949 0.0252
0.0252 0.0306 0.0397 0.1626 0.0755 0.1289 0.1177 0.1061 0.1061
free energy = -0.265234304589E+02 energy without entropy= -0.261492666195E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 21) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.9553433E-05 (-0.1930721E-04)
number of electron 64.0000000 magnetization
augmentation part -0.5584124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4550
2.7178 1.2927 1.2927 0.7209 0.7209 0.5030 0.3346 0.2843 0.2197 0.1963
0.0252 0.0252 0.0306 0.0397 0.1620 0.0755 0.1289 0.1177 0.1061 0.1061
free energy = -0.265234400123E+02 energy without entropy= -0.261505743489E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 22) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1861393E-04 (-0.5231525E-05)
number of electron 64.0000000 magnetization
augmentation part -0.5579099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4682
2.7485 1.3700 1.3700 0.8010 0.8010 0.4702 0.4702 0.2954 0.2742 0.2214
0.1936 0.0252 0.0252 0.0306 0.0397 0.1627 0.0755 0.1289 0.1061 0.1061
0.1177
free energy = -0.265234586263E+02 energy without entropy= -0.261508488336E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 23) ---------------------------------------
eigenvalue-minimisations : 323
total energy-change (2. order) :-0.1254727E-04 (-0.2042085E-05)
number of electron 64.0000000 magnetization
augmentation part -0.5576646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4876
2.7726 1.5387 1.4443 0.8504 0.8504 0.5814 0.5814 0.3316 0.2815 0.2620
0.2215 0.1938 0.0252 0.0252 0.0306 0.0397 0.1626 0.0755 0.1289 0.1061
0.1061 0.1177
free energy = -0.265234711735E+02 energy without entropy= -0.261507872188E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 24) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7738488E-05 (-0.8988443E-06)
number of electron 64.0000000 magnetization
augmentation part -0.5576646 magnetization
free energy = -0.265234789120E+02 energy without entropy= -0.261505891497E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8691 2 -74.0366 3 -73.9820 4 -96.2944 5 -95.6904
6 -96.0785 7 -95.9965 8 -96.5373 9 -95.6133 10 -78.8986
11 -40.7196 12 -40.6076 13 -40.9826 14 -40.4615 15 -40.1333
16 -40.4602 17 -40.4493 18 -40.8644 19 -40.9096 20 -40.7195
21 -40.8488 22 -40.9498 23 -41.0195 24 -40.6235 25 -40.6296
26 -40.5191 27 -40.9298 28 -40.4358 29 -40.4645
E-fermi : -4.8085 XC(G=0): -3.3172 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6617 2.00000
2 -16.2943 2.00000
3 -16.2787 2.00000
4 -16.2600 2.00000
5 -12.4864 2.00000
6 -12.2687 2.00000
7 -11.7240 2.00000
8 -11.6978 2.00000
9 -11.6533 2.00000
10 -11.3948 2.00000
11 -7.2196 2.00000
12 -7.0025 2.00000
13 -5.8943 2.00000
14 -5.7791 2.00000
15 -5.5681 2.00000
16 -5.5212 2.00001
17 -5.3324 2.00134
18 -5.2462 2.00831
19 -5.1565 2.03370
20 -5.1010 2.05859
21 -5.0762 2.06753
22 -5.0306 2.06623
23 -4.9966 2.03557
24 -4.9724 1.98973
25 -4.9436 1.90201
26 -4.9272 1.83395
27 -4.8949 1.66091
28 -4.8748 1.52832
29 -4.8680 1.47983
30 -4.8602 1.42187
31 -4.8233 1.12505
32 -4.8067 0.98478
33 -4.7921 0.86164
34 -4.7863 0.81290
35 -4.7643 0.63539
36 -4.7551 0.56516
37 -4.7453 0.49370
38 -4.7164 0.30447
39 -4.6909 0.17066
40 -4.6881 0.15817
41 -4.6716 0.09128
42 -4.5929 -0.06290
43 -4.5863 -0.06632
44 -4.5296 -0.06393
45 -4.5142 -0.05781
46 -4.4562 -0.03188
47 -4.4493 -0.02916
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6616 2.00000
2 -16.2942 2.00000
3 -16.2787 2.00000
4 -16.2600 2.00000
5 -12.4864 2.00000
6 -12.2686 2.00000
7 -11.7240 2.00000
8 -11.6977 2.00000
9 -11.6533 2.00000
10 -11.3947 2.00000
11 -7.2196 2.00000
12 -7.0024 2.00000
13 -5.8992 2.00000
14 -5.7791 2.00000
15 -5.5691 2.00000
16 -5.5171 2.00001
17 -5.3265 2.00154
18 -5.2522 2.00742
19 -5.1647 2.03035
20 -5.1084 2.05536
21 -5.0746 2.06795
22 -5.0527 2.07091
23 -4.9860 2.01831
24 -4.9320 1.85553
25 -4.9077 1.73583
26 -4.8986 1.68335
27 -4.8879 1.61684
28 -4.8784 1.55338
29 -4.8747 1.52722
30 -4.8513 1.35302
31 -4.8210 1.10494
32 -4.8123 1.03161
33 -4.7951 0.88643
34 -4.7859 0.80961
35 -4.7780 0.74482
36 -4.7665 0.65310
37 -4.7622 0.61928
38 -4.7260 0.36330
39 -4.7136 0.28814
40 -4.6835 0.13785
41 -4.6745 0.10186
42 -4.6037 -0.05488
43 -4.5755 -0.06973
44 -4.5416 -0.06772
45 -4.5137 -0.05756
46 -4.4629 -0.03467
47 -4.4402 -0.02576
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6616 2.00000
2 -16.2942 2.00000
3 -16.2787 2.00000
4 -16.2600 2.00000
5 -12.4864 2.00000
6 -12.2686 2.00000
7 -11.7240 2.00000
8 -11.6978 2.00000
9 -11.6533 2.00000
10 -11.3948 2.00000
11 -7.2195 2.00000
12 -7.0024 2.00000
13 -5.8932 2.00000
14 -5.7871 2.00000
15 -5.5682 2.00000
16 -5.5230 2.00001
17 -5.3013 2.00272
18 -5.2372 2.00980
19 -5.1600 2.03223
20 -5.1170 2.05147
21 -5.0713 2.06875
22 -5.0260 2.06394
23 -5.0030 2.04408
24 -4.9873 2.02064
25 -4.9457 1.90954
26 -4.9217 1.80831
27 -4.8905 1.63344
28 -4.8842 1.59213
29 -4.8741 1.52319
30 -4.8621 1.43564
31 -4.8303 1.18293
32 -4.8053 0.97309
33 -4.7965 0.89804
34 -4.7826 0.78246
35 -4.7572 0.58110
36 -4.7559 0.57160
37 -4.7340 0.41520
38 -4.7140 0.29082
39 -4.6971 0.20019
40 -4.6782 0.11629
41 -4.6594 0.05048
42 -4.5994 -0.05847
43 -4.5907 -0.06414
44 -4.5343 -0.06555
45 -4.5039 -0.05324
46 -4.4538 -0.03095
47 -4.4513 -0.02992
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6615 2.00000
2 -16.2942 2.00000
3 -16.2787 2.00000
4 -16.2600 2.00000
5 -12.4863 2.00000
6 -12.2686 2.00000
7 -11.7240 2.00000
8 -11.6978 2.00000
9 -11.6533 2.00000
10 -11.3948 2.00000
11 -7.2195 2.00000
12 -7.0024 2.00000
13 -5.8975 2.00000
14 -5.7881 2.00000
15 -5.5692 2.00000
16 -5.5185 2.00001
17 -5.3075 2.00237
18 -5.2326 2.01062
19 -5.1549 2.03438
20 -5.0974 2.06008
21 -5.0787 2.06680
22 -5.0648 2.07001
23 -5.0060 2.04755
24 -4.9474 1.91565
25 -4.9250 1.82376
26 -4.8966 1.67140
27 -4.8915 1.63971
28 -4.8805 1.56749
29 -4.8718 1.50694
30 -4.8609 1.42706
31 -4.8276 1.16045
32 -4.8105 1.01640
33 -4.7966 0.89917
34 -4.7861 0.81162
35 -4.7776 0.74153
36 -4.7647 0.63898
37 -4.7381 0.44325
38 -4.7186 0.31733
39 -4.7057 0.24467
40 -4.6858 0.14787
41 -4.6760 0.10786
42 -4.5942 -0.06213
43 -4.5752 -0.06979
44 -4.5518 -0.06994
45 -4.5021 -0.05241
46 -4.4645 -0.03538
47 -4.4404 -0.02585
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.929 16.727 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.727 20.089 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.345 0.005 0.000 -10.187 0.008 0.001
0.000 0.000 0.005 -7.356 -0.001 0.008 -10.203 -0.001
-0.000 -0.000 0.000 -0.001 -7.348 0.001 -0.001 -10.191
0.000 0.000 -10.187 0.008 0.001 -13.480 0.012 0.001
0.000 0.000 0.008 -10.203 -0.001 0.012 -13.505 -0.002
-0.000 -0.000 0.001 -0.001 -10.191 0.001 -0.002 -13.486
total augmentation occupancy for first ion, spin component: 1
2.667 -0.316 -0.006 0.001 0.029 -0.001 0.002 -0.004
-0.316 0.053 0.015 -0.015 -0.026 0.000 0.000 0.002
-0.006 0.015 1.072 0.050 0.009 -0.008 0.001 -0.003
0.001 -0.015 0.050 0.985 -0.012 0.001 -0.015 0.002
0.029 -0.026 0.009 -0.012 1.049 -0.003 0.002 -0.008
-0.001 0.000 -0.008 0.001 -0.003 0.000 -0.000 0.000
0.002 0.000 0.001 -0.015 0.002 -0.000 0.001 -0.000
-0.004 0.002 -0.003 0.002 -0.008 0.000 -0.000 0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -280.86858 -18.60481 -328.99042 -31.43376 -36.23027 -23.31214
Hartree 295.33822 550.94631 275.51921 -23.30327 -29.67749 -10.82755
E(xc) -193.00902 -192.90231 -193.19743 0.06882 -0.09638 -0.06728
Local -647.55033 -1167.45939 -565.89540 59.19504 66.56550 41.31636
n-local 170.62493 168.49246 164.32367 -2.39333 -0.99432 -3.86781
augment -34.38609 -33.95958 -32.63984 0.51109 0.30792 1.00883
Kinetic 662.37191 663.15854 657.05207 -3.38174 2.38836 -2.35073
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.0096748 -24.8595041 -18.3588467 -0.7371394 2.2633252 1.8996792
in kB -16.3256491 -18.4395065 -13.6176518 -0.5467722 1.6788187 1.4090847
external PRESSURE = -16.1276025 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.915E+01 -.200E+01 0.426E+01 -.973E+01 0.261E+01 -.495E+01 0.768E+00 -.795E+00 0.105E+01 -.285E-02 -.548E-02 -.303E-03
0.147E+02 0.711E+01 -.176E+02 -.148E+02 -.692E+01 0.181E+02 -.819E-01 0.246E-01 -.775E+00 0.172E-02 0.436E-02 -.591E-02
-.232E+02 -.854E+01 0.671E+01 0.228E+02 0.887E+01 -.689E+01 0.665E+00 -.439E+00 0.212E+00 0.107E-01 -.520E-03 0.327E-02
-.131E+01 -.263E+01 -.181E+02 0.727E+00 0.335E+01 0.187E+02 0.689E+00 -.860E+00 -.916E+00 0.212E-03 0.996E-03 -.540E-03
-.131E+02 0.903E+01 0.640E+01 0.116E+02 -.111E+02 -.284E+01 0.159E+01 0.199E+01 -.332E+01 0.123E-02 -.721E-02 0.230E-02
-.115E+02 -.281E+01 -.126E+02 0.120E+02 0.356E+01 0.129E+02 -.809E+00 -.115E+01 -.475E+00 0.373E-02 -.283E-02 0.101E-02
-.158E+02 0.424E+01 -.199E+02 0.169E+02 -.468E+01 0.200E+02 -.185E+01 0.655E+00 -.330E+00 0.717E-02 -.395E-02 -.201E-04
0.201E+02 0.196E+01 0.228E+01 -.216E+02 -.214E+01 -.236E+01 0.235E+01 0.295E+00 0.658E-01 -.473E-02 -.491E-03 0.645E-03
0.291E+02 -.135E+02 0.156E+02 -.318E+02 0.149E+02 -.151E+02 0.295E+01 -.127E+01 -.465E+00 -.570E-02 0.636E-02 0.387E-02
-.614E+01 0.139E+02 0.171E+02 0.700E+01 -.139E+02 -.172E+02 -.114E+01 0.125E+00 0.157E+00 -.121E-01 0.686E-03 0.532E-02
-.833E+01 0.672E+01 0.964E+01 0.103E+02 -.884E+01 -.101E+02 -.201E+01 0.213E+01 0.459E+00 -.258E-02 0.391E-02 -.124E-03
-.309E+01 -.133E+01 0.260E+01 0.300E+01 0.131E+01 -.249E+01 -.273E-02 0.130E-01 -.561E-02 0.676E-03 0.124E-02 -.862E-03
-.181E+02 -.525E+01 0.137E+02 0.197E+02 0.631E+01 -.151E+02 -.202E+01 -.118E+01 0.145E+01 0.203E-02 -.190E-02 -.318E-03
0.517E+01 -.144E+01 -.678E+01 -.523E+01 0.129E+01 0.645E+01 -.322E-01 0.286E-01 -.729E-01 -.207E-02 0.610E-03 -.867E-03
-.160E+01 0.285E+00 -.123E+01 0.167E+01 -.293E-01 0.115E+01 0.221E-01 0.844E-01 0.404E-01 0.119E-02 0.935E-03 -.143E-02
-.751E+01 -.255E+01 0.336E+01 0.747E+01 0.254E+01 -.337E+01 -.377E-01 0.980E-01 0.317E-02 0.130E-02 0.271E-02 -.298E-03
-.492E+01 -.178E+01 -.387E+01 0.501E+01 0.164E+01 0.391E+01 -.696E-02 -.686E-01 0.499E-01 0.816E-04 0.937E-03 0.171E-02
0.289E+01 0.173E+01 -.368E+01 -.290E+01 -.152E+01 0.359E+01 -.789E-02 0.430E-01 -.119E-01 -.569E-03 0.193E-02 -.187E-03
0.636E+01 -.675E+00 0.305E+01 -.641E+01 0.571E+00 -.268E+01 -.174E-01 -.407E-01 0.892E-01 -.275E-02 -.792E-03 0.370E-03
0.528E+01 -.198E+01 -.253E+01 -.528E+01 0.224E+01 0.236E+01 -.360E-02 -.408E-01 -.168E-01 -.145E-02 -.454E-03 -.903E-03
-.927E+00 -.263E+01 0.959E+00 0.865E+00 0.241E+01 -.121E+01 0.218E-03 -.738E-01 0.818E-03 0.879E-03 -.134E-02 0.865E-04
0.212E+01 -.194E+01 0.618E+01 -.233E+01 0.177E+01 -.581E+01 -.287E-01 -.405E-01 0.682E-01 -.811E-03 -.870E-03 0.242E-03
0.317E+01 -.341E+00 -.778E+01 -.301E+01 0.414E+00 0.744E+01 0.103E+00 0.753E-01 -.865E-02 -.983E-04 -.911E-03 -.116E-02
0.666E+01 -.211E+00 -.451E+01 -.634E+01 0.161E-03 0.420E+01 0.319E-01 -.685E-01 -.201E-01 -.122E-02 -.992E-03 -.255E-03
0.905E+01 0.288E+01 0.197E+01 -.888E+01 -.281E+01 -.173E+01 -.186E-01 0.503E-01 -.453E-01 0.274E-03 0.652E-03 0.405E-03
-.119E+01 0.134E+01 -.753E+00 0.126E+01 -.162E+01 0.911E+00 0.471E-02 0.529E-01 0.118E-01 0.678E-03 0.223E-02 0.705E-03
-.276E+01 0.793E-01 -.345E+01 0.261E+01 0.299E+00 0.338E+01 -.180E-01 0.341E-01 0.123E-01 -.836E-04 0.636E-03 0.135E-02
0.616E+01 -.137E+01 0.716E+01 -.629E+01 0.157E+01 -.689E+01 -.772E-02 -.226E-01 0.588E-01 -.145E-02 0.312E-03 0.118E-02
-.149E+01 0.216E+01 0.450E+01 0.161E+01 -.203E+01 -.442E+01 -.129E-01 -.304E-01 0.165E-02 0.162E-02 -.154E-02 -.474E-03
-----------------------------------------------------------------------------------------------
-.105E+01 0.363E+00 0.272E+01 0.222E-14 -.888E-14 0.622E-14 0.106E+01 -.378E+00 -.273E+01 -.499E-02 -.768E-03 0.881E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.78466 11.83206 6.79015 0.182333 -0.193088 0.364486
14.67965 7.50704 9.69471 -0.118641 0.212851 -0.302221
6.80405 5.25592 5.36630 0.262760 -0.110063 0.030147
1.41054 3.68043 9.88132 0.109143 -0.140909 -0.282573
3.90721 0.92027 5.67872 0.059059 -0.115217 0.238191
7.32576 2.05654 10.24659 -0.274998 -0.397694 -0.159339
3.20948 -0.01746 10.45032 -0.702164 0.210676 -0.203102
11.21651 0.28343 6.97476 0.821244 0.109978 -0.012031
0.14630 8.89441 4.00588 0.220575 0.100157 0.040754
2.17514 5.50964 4.56430 -0.285093 0.056976 0.081675
1.20060 7.78944 3.74189 -0.003674 0.015476 0.037522
7.61351 7.90661 2.02630 -0.097345 -0.011239 0.100085
5.04723 1.58614 4.82673 -0.417474 -0.122351 0.035803
12.50203 11.34802 10.58713 -0.092316 -0.122181 -0.406663
1.62784 9.54020 0.58593 0.093128 0.342042 -0.037406
4.34712 8.79299 4.05632 -0.075198 0.092471 -0.003598
4.03948 6.55828 8.80471 0.079813 -0.204233 0.087891
10.14172 8.84078 10.11683 -0.020244 0.260051 -0.110331
14.50243 3.83575 5.98746 -0.069144 -0.145363 0.465858
13.08420 2.97488 8.03913 -0.004097 0.218305 -0.192764
10.18311 4.11016 5.79062 -0.061481 -0.293502 -0.247505
11.82034 2.52785 3.75087 -0.240857 -0.210886 0.436961
0.21969 10.62320 9.39313 0.256781 0.147891 -0.352348
11.98049 4.76306 9.83049 0.348708 -0.279405 -0.335158
13.15149 9.16130 7.39511 0.156062 0.122799 0.197608
7.58960 10.25835 8.69316 0.075694 -0.225422 0.170624
7.19362 7.42940 8.82398 -0.169302 0.413666 -0.050326
13.10685 -0.44587 3.69501 -0.141044 0.172825 0.324346
8.46873 1.96608 3.47910 0.107771 0.095389 0.083414
-----------------------------------------------------------------------------------
total drift: 0.003265 -0.015769 -0.005072
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -26.5234789120 eV
energy without entropy= -26.1505891497 energy(sigma->0) = -26.39918232
d Force =-0.1030908E+01[-0.872E+00,-0.119E+01] d Energy =-0.1032761E+01 0.185E-02
d Force = 0.1599266E+02[ 0.145E+02, 0.175E+02] d Ewald = 0.1598525E+02 0.740E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.233E+00 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 154.9550
eigenvalue spectrum of G is610.8709405.4962220.3896112.5599 17.6532 8.9383 8.9383 4.8743 4.8743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3636293E+01 (-0.5002435E+02)
number of electron 63.9999985 magnetization
augmentation part -0.6329714 magnetization
free energy = -0.228871782533E+02 energy without entropy= -0.225423277684E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 550
total energy-change (2. order) :-0.1314678E+02 (-0.5655521E+01)
number of electron 63.9999959 magnetization
augmentation part 0.6724570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2383
0.2383
free energy = -0.360339629869E+02 energy without entropy= -0.359938691480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.5879647E+01 (-0.2026342E+01)
number of electron 64.0000021 magnetization
augmentation part -1.9490736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2277
0.3816 0.0738
free energy = -0.301543162569E+02 energy without entropy= -0.301115172165E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1256314E+01 (-0.1962156E+01)
number of electron 63.9999992 magnetization
augmentation part -0.5106645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2327
0.5231 0.1166 0.0586
free energy = -0.288980025508E+02 energy without entropy= -0.288360182727E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1010062E+01 (-0.2026136E+01)
number of electron 63.9999944 magnetization
augmentation part -0.4621849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2188
0.6160 0.1268 0.0662 0.0662
free energy = -0.299080644081E+02 energy without entropy= -0.298329865251E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.4308967E+01 (-0.5138340E+00)
number of electron 63.9999988 magnetization
augmentation part -0.0670789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1879
0.5937 0.1611 0.0661 0.0661 0.0526
free energy = -0.255990976516E+02 energy without entropy= -0.254945705058E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.2104361E+00 (-0.2544645E+00)
number of electron 63.9999984 magnetization
augmentation part -0.1863870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1727
0.5719 0.1755 0.0789 0.0789 0.0655 0.0655
free energy = -0.253886615437E+02 energy without entropy= -0.252251492313E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1328959E+00 (-0.2128186E+00)
number of electron 63.9999975 magnetization
augmentation part -0.1434549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1667
0.3774 0.3774 0.1269 0.0904 0.0904 0.0738 0.0309
free energy = -0.255215574057E+02 energy without entropy= -0.253907430898E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1215988E+00 (-0.8849612E-01)
number of electron 63.9999978 magnetization
augmentation part -0.2735403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1904
0.4959 0.4959 0.1808 0.1037 0.0762 0.0762 0.0633 0.0312
free energy = -0.253999585903E+02 energy without entropy= -0.251481939122E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) : 0.9538790E-01 (-0.4321114E-01)
number of electron 63.9999976 magnetization
augmentation part -0.4870437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1868
0.5006 0.5006 0.2066 0.1276 0.0799 0.0799 0.0887 0.0664 0.0306
free energy = -0.253045706875E+02 energy without entropy= -0.249890860609E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) : 0.6984124E-02 (-0.1943297E-01)
number of electron 63.9999980 magnetization
augmentation part -0.5075526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1903
0.5416 0.5416 0.1933 0.1933 0.1037 0.0783 0.0783 0.0637 0.0789 0.0307
free energy = -0.252975865631E+02 energy without entropy= -0.249554514096E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.9647697E-02 (-0.8193405E-02)
number of electron 63.9999985 magnetization
augmentation part -0.5603088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2079
0.5578 0.5578 0.2948 0.2948 0.1437 0.1073 0.0790 0.0790 0.0645 0.0775
0.0307
free energy = -0.252879388665E+02 energy without entropy= -0.249185549792E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.6305945E-02 (-0.3103978E-02)
number of electron 63.9999982 magnetization
augmentation part -0.5055278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2478
0.7325 0.7325 0.3638 0.3638 0.1764 0.1764 0.0792 0.0792 0.0955 0.0643
0.0792 0.0307
free energy = -0.252942448119E+02 energy without entropy= -0.249298164840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.6990617E-02 (-0.3083226E-02)
number of electron 63.9999981 magnetization
augmentation part -0.5345046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3025
1.1032 1.1032 0.3741 0.3741 0.2129 0.2129 0.1249 0.0792 0.0792 0.0945
0.0642 0.0789 0.0307
free energy = -0.253012354287E+02 energy without entropy= -0.249405675604E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 15) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) : 0.3719905E-02 (-0.5396766E-02)
number of electron 63.9999984 magnetization
augmentation part -0.5598750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3160
1.2183 1.2183 0.3780 0.3780 0.3323 0.1793 0.1793 0.0792 0.0792 0.1135
0.0943 0.0643 0.0793 0.0307
free energy = -0.252975155234E+02 energy without entropy= -0.249204035031E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1913474E-02 (-0.2073590E-02)
number of electron 63.9999985 magnetization
augmentation part -0.5728219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3336
1.3266 1.3266 0.4349 0.4349 0.3770 0.2325 0.1654 0.1654 0.0792 0.0792
0.1134 0.0944 0.0643 0.0791 0.0307
free energy = -0.252956020491E+02 energy without entropy= -0.249127217716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 17) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2181588E-03 (-0.1660206E-02)
number of electron 63.9999984 magnetization
augmentation part -0.5266511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3587
1.4624 1.4624 0.5350 0.5350 0.3550 0.3550 0.1863 0.1863 0.0307 0.0792
0.0792 0.0643 0.1249 0.0792 0.0934 0.1118
free energy = -0.252958202079E+02 energy without entropy= -0.249284796725E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.2338488E-02 (-0.1914629E-02)
number of electron 63.9999985 magnetization
augmentation part -0.5668631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3753
1.5702 1.5702 0.6368 0.6368 0.3832 0.3832 0.2054 0.1761 0.1761 0.0307
0.0792 0.0792 0.0643 0.0792 0.0925 0.1124 0.1052
free energy = -0.252934817204E+02 energy without entropy= -0.249146865192E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2271530E-02 (-0.1224073E-02)
number of electron 63.9999983 magnetization
augmentation part -0.5669397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3754
1.5914 1.5914 0.7009 0.7009 0.3755 0.3755 0.2631 0.1804 0.1804 0.1509
0.0307 0.0792 0.0792 0.0643 0.0792 0.0928 0.1105 0.1105
free energy = -0.252912101903E+02 energy without entropy= -0.249134955644E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 20) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) : 0.5369341E-03 (-0.5752383E-03)
number of electron 63.9999984 magnetization
augmentation part -0.5736562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3921
1.7530 1.5119 0.8367 0.8367 0.4119 0.4119 0.3407 0.1939 0.1939 0.1589
0.1589 0.0307 0.0792 0.0792 0.0643 0.0792 0.1127 0.0925 0.1046
free energy = -0.252906732561E+02 energy without entropy= -0.249131401813E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 21) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1559508E-02 (-0.1619054E-02)
number of electron 63.9999983 magnetization
augmentation part -0.5839059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3961
1.9289 1.4105 0.9278 0.9278 0.4379 0.4379 0.3542 0.2306 0.1840 0.1736
0.1736 0.0307 0.0792 0.0792 0.0643 0.0792 0.1127 0.1066 0.0925 0.0904
free energy = -0.252922327646E+02 energy without entropy= -0.249163029379E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) : 0.6296046E-04 (-0.2401696E-03)
number of electron 63.9999983 magnetization
augmentation part -0.5802486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4120
2.0703 1.3426 1.0492 1.0492 0.4790 0.4790 0.3381 0.3381 0.2371 0.1805
0.1805 0.1563 0.0307 0.0792 0.0792 0.0643 0.0792 0.1128 0.1128 0.0924
0.1014
free energy = -0.252921698041E+02 energy without entropy= -0.249168299510E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 23) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1045146E-03 (-0.1930351E-03)
number of electron 63.9999983 magnetization
augmentation part -0.5668381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4221
2.1161 1.3532 1.1236 1.1236 0.5188 0.5188 0.3883 0.3883 0.2805 0.2117
0.1785 0.1785 0.1572 0.0307 0.0792 0.0792 0.0643 0.0792 0.1119 0.1119
0.0924 0.1006
free energy = -0.252920652895E+02 energy without entropy= -0.249206174974E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 24) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.2909494E-03 (-0.1230632E-03)
number of electron 63.9999984 magnetization
augmentation part -0.5602286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4308
1.8737 1.8737 1.0686 1.0686 0.5606 0.5606 0.4090 0.4090 0.3466 0.2686
0.2021 0.1808 0.1808 0.1569 0.0307 0.0792 0.0792 0.0643 0.0792 0.1118
0.1118 0.0924 0.1005
free energy = -0.252923562389E+02 energy without entropy= -0.249213306809E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 25) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1265229E-04 (-0.2505859E-04)
number of electron 63.9999983 magnetization
augmentation part -0.5595161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4646
2.5826 1.4547 1.4547 0.8594 0.8594 0.6413 0.4378 0.4378 0.4210 0.3314
0.2115 0.1940 0.1792 0.1792 0.1567 0.0307 0.0792 0.0792 0.0643 0.0792
0.1118 0.1118 0.0924 0.1005
free energy = -0.252923688912E+02 energy without entropy= -0.249219468104E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 26) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.7877754E-04 (-0.2822939E-04)
number of electron 63.9999984 magnetization
augmentation part -0.5625166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4724
2.7546 1.5131 1.5131 0.9501 0.9501 0.5036 0.5036 0.4408 0.4408 0.3398
0.2519 0.2037 0.1799 0.1799 0.1773 0.1575 0.0307 0.0792 0.0792 0.0643
0.0792 0.1118 0.1118 0.0924 0.1005
free energy = -0.252924476687E+02 energy without entropy= -0.249218485974E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 27) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) : 0.7145002E-04 (-0.1565708E-04)
number of electron 63.9999983 magnetization
augmentation part -0.5596636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4923
2.8318 1.6126 1.6126 1.0039 1.0039 0.6328 0.6328 0.4314 0.4314 0.3634
0.3634 0.2297 0.2009 0.1798 0.1798 0.1841 0.0307 0.1570 0.0792 0.0792
0.0643 0.0792 0.1118 0.1118 0.0924 0.1005
free energy = -0.252923762187E+02 energy without entropy= -0.249226451912E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 28) ---------------------------------------
eigenvalue-minimisations : 305
total energy-change (2. order) :-0.6414966E-04 (-0.3679808E-05)
number of electron 63.9999983 magnetization
augmentation part -0.5577094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5049
2.9094 1.7050 1.7050 1.0707 1.0707 0.6928 0.6928 0.4420 0.4420 0.3700
0.3700 0.2790 0.2349 0.1799 0.1799 0.1946 0.1867 0.0307 0.1570 0.0792
0.0792 0.0643 0.0792 0.1118 0.1118 0.0924 0.1005
free energy = -0.252924403684E+02 energy without entropy= -0.249228945215E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 29) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) :-0.4289846E-04 (-0.4986495E-05)
number of electron 63.9999983 magnetization
augmentation part -0.5563458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5155
3.0129 1.7853 1.7853 1.0942 1.0942 0.7363 0.7363 0.4487 0.4487 0.4156
0.4156 0.3306 0.2552 0.2268 0.1992 0.1798 0.1798 0.1831 0.0307 0.1570
0.0792 0.0792 0.0643 0.0792 0.1118 0.1118 0.0924 0.1005
free energy = -0.252924832668E+02 energy without entropy= -0.249233989331E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 30) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2146761E-04 (-0.1542847E-05)
number of electron 63.9999983 magnetization
augmentation part -0.5579073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5403
3.1921 1.8424 1.8424 1.2785 1.2785 0.8091 0.8091 0.4917 0.4917 0.4296
0.4296 0.3356 0.3356 0.2292 0.2292 0.1798 0.1798 0.1944 0.1856 0.0307
0.1570 0.0792 0.0792 0.0643 0.0792 0.0924 0.1118 0.1118 0.1005
free energy = -0.252925047344E+02 energy without entropy= -0.249230457705E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 31) ---------------------------------------
eigenvalue-minimisations : 230
total energy-change (2. order) :-0.6496648E-06 (-0.1117448E-05)
number of electron 63.9999983 magnetization
augmentation part -0.5579073 magnetization
free energy = -0.252925053841E+02 energy without entropy= -0.249229530927E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8559 2 -74.0645 3 -74.0068 4 -96.3199 5 -95.6676
6 -96.1259 7 -96.0201 8 -96.5669 9 -95.5380 10 -78.9256
11 -40.6906 12 -40.6293 13 -41.0265 14 -40.4765 15 -40.1668
16 -40.5161 17 -40.5114 18 -40.8442 19 -40.9907 20 -40.6855
21 -40.7851 22 -40.9010 23 -40.9512 24 -40.6643 25 -40.5457
26 -40.4811 27 -40.9003 28 -40.5134 29 -40.4290
E-fermi : -4.8249 XC(G=0): -3.3399 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6799 2.00000
2 -16.3148 2.00000
3 -16.2986 2.00000
4 -16.2594 2.00000
5 -12.5029 2.00000
6 -12.1826 2.00000
7 -11.7800 2.00000
8 -11.7236 2.00000
9 -11.6766 2.00000
10 -11.4494 2.00000
11 -7.2167 2.00000
12 -6.9538 2.00000
13 -5.7729 2.00000
14 -5.5756 2.00000
15 -5.4981 2.00002
16 -5.4161 2.00024
17 -5.2950 2.00441
18 -5.1949 2.02519
19 -5.1521 2.04286
20 -5.1112 2.06113
21 -5.0644 2.07068
22 -5.0339 2.05833
23 -5.0127 2.03509
24 -4.9694 1.93472
25 -4.9580 1.89453
26 -4.9341 1.78835
27 -4.9136 1.67494
28 -4.8920 1.53343
29 -4.8800 1.44680
30 -4.8686 1.35980
31 -4.8326 1.06469
32 -4.8254 1.00403
33 -4.8113 0.88485
34 -4.8024 0.81026
35 -4.7845 0.66524
36 -4.7731 0.57723
37 -4.7584 0.47023
38 -4.7349 0.31682
39 -4.7246 0.25799
40 -4.7058 0.16384
41 -4.6982 0.13089
42 -4.6308 -0.04363
43 -4.6274 -0.04760
44 -4.5853 -0.07069
45 -4.5482 -0.06471
46 -4.5140 -0.05034
47 -4.4903 -0.03946
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6798 2.00000
2 -16.3148 2.00000
3 -16.2986 2.00000
4 -16.2594 2.00000
5 -12.5029 2.00000
6 -12.1825 2.00000
7 -11.7800 2.00000
8 -11.7236 2.00000
9 -11.6766 2.00000
10 -11.4494 2.00000
11 -7.2167 2.00000
12 -6.9537 2.00000
13 -5.7798 2.00000
14 -5.5780 2.00000
15 -5.4950 2.00002
16 -5.4050 2.00032
17 -5.2803 2.00592
18 -5.2056 2.02158
19 -5.1650 2.03709
20 -5.1258 2.05490
21 -5.0721 2.07088
22 -5.0345 2.05881
23 -4.9992 2.01221
24 -4.9504 1.86377
25 -4.9273 1.75326
26 -4.9150 1.68295
27 -4.8993 1.58356
28 -4.8952 1.55585
29 -4.8873 1.50035
30 -4.8643 1.32598
31 -4.8375 1.10622
32 -4.8249 0.99980
33 -4.8177 0.93871
34 -4.8164 0.92794
35 -4.7903 0.71191
36 -4.7836 0.65862
37 -4.7675 0.53541
38 -4.7312 0.29497
39 -4.7280 0.27669
40 -4.7160 0.21267
41 -4.6908 0.10164
42 -4.6464 -0.02019
43 -4.6124 -0.06093
44 -4.5993 -0.06764
45 -4.5524 -0.06609
46 -4.5109 -0.04887
47 -4.5097 -0.04834
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6798 2.00000
2 -16.3148 2.00000
3 -16.2986 2.00000
4 -16.2594 2.00000
5 -12.5028 2.00000
6 -12.1826 2.00000
7 -11.7800 2.00000
8 -11.7236 2.00000
9 -11.6766 2.00000
10 -11.4494 2.00000
11 -7.2165 2.00000
12 -6.9537 2.00000
13 -5.7711 2.00000
14 -5.5967 2.00000
15 -5.4984 2.00002
16 -5.4173 2.00023
17 -5.2295 2.01483
18 -5.2051 2.02175
19 -5.1503 2.04366
20 -5.1107 2.06134
21 -5.0666 2.07083
22 -5.0411 2.06322
23 -5.0222 2.04732
24 -4.9802 1.96743
25 -4.9550 1.88277
26 -4.9416 1.82474
27 -4.9075 1.63709
28 -4.8975 1.57147
29 -4.8858 1.48921
30 -4.8723 1.38826
31 -4.8408 1.13397
32 -4.8205 0.96219
33 -4.8089 0.86508
34 -4.8069 0.84819
35 -4.7847 0.66679
36 -4.7631 0.50368
37 -4.7458 0.38479
38 -4.7338 0.31034
39 -4.7196 0.23136
40 -4.7016 0.14528
41 -4.6852 0.08114
42 -4.6427 -0.02663
43 -4.6392 -0.03216
44 -4.5879 -0.07040
45 -4.5387 -0.06114
46 -4.5010 -0.04432
47 -4.4978 -0.04283
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6797 2.00000
2 -16.3147 2.00000
3 -16.2986 2.00000
4 -16.2594 2.00000
5 -12.5028 2.00000
6 -12.1825 2.00000
7 -11.7800 2.00000
8 -11.7236 2.00000
9 -11.6766 2.00000
10 -11.4494 2.00000
11 -7.2165 2.00000
12 -6.9537 2.00000
13 -5.7770 2.00000
14 -5.6007 2.00000
15 -5.4982 2.00002
16 -5.4038 2.00033
17 -5.2338 2.01382
18 -5.1959 2.02482
19 -5.1469 2.04522
20 -5.0977 2.06602
21 -5.0737 2.07081
22 -5.0637 2.07061
23 -5.0132 2.03590
24 -4.9796 1.96567
25 -4.9381 1.80832
26 -4.9250 1.74056
27 -4.8964 1.56431
28 -4.8929 1.53970
29 -4.8891 1.51307
30 -4.8839 1.47572
31 -4.8453 1.17116
32 -4.8311 1.05221
33 -4.8114 0.88598
34 -4.8039 0.82342
35 -4.7945 0.74552
36 -4.7750 0.59139
37 -4.7509 0.41871
38 -4.7350 0.31771
39 -4.7179 0.22216
40 -4.7022 0.14766
41 -4.6937 0.11283
42 -4.6419 -0.02789
43 -4.6206 -0.05450
44 -4.6023 -0.06648
45 -4.5438 -0.06313
46 -4.5126 -0.04968
47 -4.4952 -0.04165
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.928 16.726 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.726 20.088 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.345 0.005 0.001 -10.186 0.008 0.001
0.000 0.000 0.005 -7.350 -0.001 0.008 -10.194 -0.002
-0.000 -0.000 0.001 -0.001 -7.348 0.001 -0.002 -10.191
0.000 0.000 -10.186 0.008 0.001 -13.478 0.012 0.002
0.000 0.000 0.008 -10.194 -0.002 0.012 -13.491 -0.003
-0.000 -0.000 0.001 -0.002 -10.191 0.002 -0.003 -13.486
total augmentation occupancy for first ion, spin component: 1
2.679 -0.321 -0.005 -0.010 0.030 -0.001 0.002 -0.004
-0.321 0.051 0.010 0.005 -0.028 0.000 -0.000 0.002
-0.005 0.010 1.055 0.054 0.011 -0.007 -0.001 -0.003
-0.010 0.005 0.054 1.010 -0.016 -0.001 -0.010 0.002
0.030 -0.028 0.011 -0.016 1.024 -0.003 0.002 -0.007
-0.001 0.000 -0.007 -0.001 -0.003 0.000 -0.000 0.000
0.002 -0.000 -0.001 -0.010 0.002 -0.000 0.000 -0.000
-0.004 0.002 -0.003 0.002 -0.007 0.000 -0.000 0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -281.95569 -43.19635 -328.45820 -34.72537 -28.06366 -22.31142
Hartree 291.39083 527.07483 277.33599 -25.42101 -22.49690 -9.15081
E(xc) -192.96000 -192.89491 -193.17724 0.04515 -0.07420 -0.09014
Local -643.92875 -1117.42570 -568.58651 64.70659 51.88972 38.52272
n-local 171.60606 168.06250 163.73921 -2.22815 -1.23839 -3.69155
augment -34.63460 -33.82430 -32.49421 0.48708 0.36030 0.97207
Kinetic 662.89384 663.28866 659.26485 -3.59028 1.43424 -2.00150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.1190215 -23.4459741 -16.9068153 -0.7259856 1.8111001 2.2493653
in kB -16.4067569 -17.3910223 -12.5406094 -0.5384989 1.3433813 1.6684639
external PRESSURE = -15.4461295 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.104E+02 -.157E+01 0.144E+01 -.110E+02 0.199E+01 -.142E+01 0.825E+00 -.540E+00 -.146E-01 0.309E-02 -.753E-03 0.107E-02
0.144E+02 0.201E+01 -.152E+02 -.145E+02 -.150E+01 0.154E+02 0.128E+00 -.562E+00 -.380E+00 0.250E-02 -.138E-02 0.854E-03
-.251E+02 -.809E+01 0.606E+01 0.247E+02 0.836E+01 -.627E+01 0.563E+00 -.308E+00 0.270E+00 -.428E-03 -.281E-02 -.370E-02
-.140E+01 0.447E-01 -.163E+02 0.867E+00 0.497E+00 0.169E+02 0.589E+00 -.586E+00 -.854E+00 0.152E-02 0.137E-03 0.249E-02
-.121E+02 0.102E+02 0.409E+01 0.107E+02 -.123E+02 -.329E+00 0.137E+01 0.194E+01 -.344E+01 0.839E-03 0.438E-03 -.104E-02
-.104E+02 -.263E+01 -.118E+02 0.109E+02 0.339E+01 0.120E+02 -.791E+00 -.117E+01 -.401E+00 -.217E-02 0.645E-03 0.234E-02
-.139E+02 0.525E+01 -.159E+02 0.146E+02 -.597E+01 0.161E+02 -.119E+01 0.108E+01 -.405E+00 -.168E-02 -.528E-03 0.220E-02
0.174E+02 0.257E+01 0.160E+01 -.182E+02 -.279E+01 -.173E+01 0.139E+01 0.374E+00 0.164E+00 -.318E-03 -.271E-03 0.831E-03
0.290E+02 -.122E+02 0.148E+02 -.319E+02 0.134E+02 -.144E+02 0.303E+01 -.103E+01 -.307E+00 0.358E-02 -.339E-02 -.129E-02
-.498E+01 0.122E+02 0.158E+02 0.581E+01 -.122E+02 -.158E+02 -.110E+01 0.133E-01 0.104E+00 0.762E-03 0.419E-03 -.384E-02
-.887E+01 0.670E+01 0.840E+01 0.109E+02 -.868E+01 -.868E+01 -.204E+01 0.204E+01 0.361E+00 0.869E-03 -.739E-03 -.381E-03
-.310E+01 -.133E+01 0.257E+01 0.300E+01 0.131E+01 -.246E+01 -.443E-02 0.125E-01 -.577E-02 -.740E-03 -.382E-03 -.681E-03
-.184E+02 -.506E+01 0.131E+02 0.202E+02 0.616E+01 -.146E+02 -.209E+01 -.118E+01 0.142E+01 -.313E-03 -.298E-03 -.662E-03
0.439E+01 -.111E+01 -.531E+01 -.438E+01 0.961E+00 0.504E+01 -.214E-01 0.200E-01 -.621E-01 0.488E-03 -.591E-03 -.745E-03
-.175E+01 -.347E+00 0.197E+00 0.174E+01 0.511E+00 -.149E+00 0.708E-02 0.630E-01 0.729E-01 0.908E-03 -.184E-03 -.538E-03
-.713E+01 -.291E+01 0.317E+01 0.713E+01 0.286E+01 -.318E+01 -.282E-01 0.945E-01 0.292E-03 -.892E-03 0.473E-04 -.784E-03
-.466E+01 -.202E+01 -.383E+01 0.477E+01 0.190E+01 0.386E+01 -.326E-02 -.648E-01 0.523E-01 -.116E-02 0.301E-03 0.920E-03
0.269E+01 0.135E+01 -.342E+01 -.274E+01 -.119E+01 0.333E+01 -.123E-01 0.380E-01 -.139E-01 0.631E-03 -.553E-04 -.391E-03
0.669E+01 -.533E+00 0.272E+01 -.672E+01 0.433E+00 -.238E+01 -.188E-01 -.337E-01 0.712E-01 0.534E-03 0.833E-03 0.648E-04
0.534E+01 -.143E+01 -.250E+01 -.527E+01 0.164E+01 0.225E+01 0.159E-01 -.330E-01 -.159E-01 0.267E-03 0.620E-03 0.867E-03
-.927E+00 -.242E+01 0.105E+01 0.841E+00 0.223E+01 -.121E+01 -.829E-02 -.690E-01 0.110E-01 0.277E-03 -.483E-03 -.506E-03
0.243E+01 -.183E+01 0.541E+01 -.258E+01 0.164E+01 -.512E+01 -.198E-01 -.388E-01 0.492E-01 -.121E-02 0.734E-03 0.790E-04
0.281E+01 -.102E+01 -.608E+01 -.276E+01 0.101E+01 0.595E+01 0.701E-01 0.573E-01 0.985E-02 0.422E-03 -.792E-03 0.792E-03
0.651E+01 0.334E+00 -.392E+01 -.621E+01 -.394E+00 0.371E+01 0.215E-01 -.482E-01 -.567E-02 0.563E-03 0.487E-03 -.198E-04
0.845E+01 0.258E+01 0.102E+01 -.827E+01 -.251E+01 -.927E+00 -.235E-02 0.421E-01 -.683E-01 0.342E-03 -.517E-03 0.118E-02
-.854E+00 0.164E+01 -.860E+00 0.984E+00 -.177E+01 0.979E+00 0.164E-01 0.723E-01 0.321E-02 -.302E-03 -.380E-03 0.441E-03
-.278E+01 -.533E+00 -.361E+01 0.261E+01 0.786E+00 0.353E+01 -.204E-01 0.122E-01 0.146E-01 -.776E-04 0.539E-03 0.101E-02
0.676E+01 -.175E+01 0.658E+01 -.677E+01 0.189E+01 -.640E+01 0.107E-01 -.340E-01 0.423E-01 0.171E-03 -.902E-04 -.159E-03
-.154E+01 0.185E+01 0.401E+01 0.168E+01 -.177E+01 -.396E+01 -.118E-01 -.304E-01 0.560E-03 -.276E-03 0.573E-03 -.429E-04
-----------------------------------------------------------------------------------------------
-.703E+00 -.150E+00 0.334E+01 -.622E-14 -.755E-14 -.266E-14 0.676E+00 0.140E+00 -.333E+01 0.820E-02 -.787E-02 0.362E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.72247 11.89036 6.55648 0.247229 -0.121305 -0.000713
14.70562 7.34527 9.76614 -0.040736 -0.056799 -0.156467
6.70217 5.33275 5.38719 0.203394 -0.041890 0.060514
1.40839 3.67778 10.01032 0.058187 -0.043432 -0.255562
3.91733 0.94504 5.64766 -0.086426 -0.144380 0.317838
7.45799 2.20236 10.30404 -0.281453 -0.404161 -0.136143
3.39375 0.04752 10.59640 -0.479840 0.367506 -0.178939
11.04942 0.24165 6.98080 0.527620 0.152692 0.030843
0.09815 8.87347 3.94022 0.109304 0.149257 0.033961
2.22148 5.47894 4.55365 -0.272770 0.028872 0.068381
1.19700 7.79077 3.73197 -0.026359 0.057856 0.082883
7.62943 7.90807 2.00753 -0.103993 -0.006452 0.101327
5.07159 1.59896 4.82227 -0.349416 -0.080087 -0.058767
12.42848 11.56032 10.92422 -0.003745 -0.133659 -0.339027
1.55147 9.41808 0.65287 -0.002308 0.227134 0.120178
4.39145 8.76404 4.05527 -0.027916 0.054123 -0.013062
4.00592 6.58854 8.77760 0.102479 -0.190604 0.088300
10.18874 8.79558 10.14622 -0.057396 0.197616 -0.107774
14.45484 3.85411 5.84717 -0.044051 -0.132650 0.411112
13.17401 2.96875 8.08904 0.081638 0.172850 -0.268017
10.17993 4.18408 5.85556 -0.092426 -0.254102 -0.150418
11.87604 2.55636 3.59647 -0.170661 -0.224279 0.339008
0.13649 10.62130 9.49192 0.125485 0.045130 -0.123621
11.89399 4.89850 9.95092 0.323671 -0.107704 -0.223044
13.20723 8.94262 7.12264 0.177928 0.118068 0.021152
7.61435 10.31987 8.63764 0.146244 -0.054876 0.122668
7.22172 7.33915 8.82335 -0.184257 0.265890 -0.064827
13.13230 -0.52854 3.57988 -0.000127 0.102591 0.223941
8.44764 1.87321 3.42152 0.120702 0.056794 0.054276
-----------------------------------------------------------------------------------
total drift: -0.018838 -0.018017 0.009867
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -25.2925053841 eV
energy without entropy= -24.9229530927 energy(sigma->0) = -25.16932129
d Force =-0.1234064E+01[-0.970E+00,-0.150E+01] d Energy =-0.1230974E+01-0.309E-02
d Force = 0.2519841E+02[ 0.222E+02, 0.282E+02] d Ewald = 0.2514641E+02 0.520E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.143E+00 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 188.4267
eigenvalue spectrum of G is635.1788635.1788409.6171124.4449 27.5593 27.5593 8.1517 8.1517 4.2128 4.2128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2205101E+01 (-0.4005039E+02)
number of electron 63.9999961 magnetization
augmentation part -0.6130118 magnetization
free energy = -0.230874041358E+02 energy without entropy= -0.227393070314E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9278790E+01 (-0.3742468E+01)
number of electron 63.9999938 magnetization
augmentation part 0.6009850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2017
0.2017
free energy = -0.323661945954E+02 energy without entropy= -0.323519571610E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3799857E+01 (-0.1877565E+01)
number of electron 64.0000026 magnetization
augmentation part -1.8061626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1962
0.3300 0.0624
free energy = -0.285663378232E+02 energy without entropy= -0.283548443560E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.9866121E+00 (-0.5553009E+00)
number of electron 63.9999919 magnetization
augmentation part -0.7990172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2532
0.6076 0.0888 0.0632
free energy = -0.275797257367E+02 energy without entropy= -0.273815182844E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1743595E+01 (-0.5187120E+00)
number of electron 64.0000016 magnetization
augmentation part -0.5107685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2150
0.6123 0.1329 0.0615 0.0534
free energy = -0.258361311437E+02 energy without entropy= -0.256880631221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) : 0.1285876E+00 (-0.3638069E+00)
number of electron 63.9999936 magnetization
augmentation part -0.1170404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1879
0.5854 0.1999 0.0631 0.0631 0.0278
free energy = -0.257075435692E+02 energy without entropy= -0.257042406555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.7294997E+00 (-0.8265869E-01)
number of electron 63.9999933 magnetization
augmentation part -0.1818834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1828
0.4222 0.4105 0.0894 0.0894 0.0515 0.0337
free energy = -0.249780438893E+02 energy without entropy= -0.247830392092E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.8755607E-02 (-0.1010231E+00)
number of electron 63.9999940 magnetization
augmentation part -0.2185141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1698
0.4387 0.4387 0.0955 0.0955 0.0507 0.0409 0.0285
free energy = -0.249867994959E+02 energy without entropy= -0.247815245103E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.8045829E-01 (-0.9083288E-01)
number of electron 63.9999936 magnetization
augmentation part -0.3210754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1769
0.4916 0.4916 0.1233 0.1233 0.0726 0.0568 0.0319 0.0239
free energy = -0.249063412052E+02 energy without entropy= -0.246936362082E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1006489E+00 (-0.2170082E-01)
number of electron 63.9999939 magnetization
augmentation part -0.4735752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1813
0.5122 0.5122 0.1618 0.1618 0.0861 0.0861 0.0543 0.0326 0.0247
free energy = -0.248056922738E+02 energy without entropy= -0.244973552108E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 11) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) : 0.2026690E-01 (-0.1775702E-01)
number of electron 63.9999956 magnetization
augmentation part -0.5548894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2012
0.5954 0.5954 0.2610 0.1889 0.1057 0.0772 0.0772 0.0545 0.0325 0.0246
free energy = -0.247854253759E+02 energy without entropy= -0.244344083042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3777145E-02 (-0.1041060E-01)
number of electron 63.9999966 magnetization
augmentation part -0.6425795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2050
0.6323 0.6323 0.2411 0.2411 0.1438 0.0924 0.0841 0.0759 0.0547 0.0325
0.0246
free energy = -0.247892025205E+02 energy without entropy= -0.243998158299E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 13) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) : 0.1481607E-02 (-0.2669158E-02)
number of electron 63.9999968 magnetization
augmentation part -0.6061792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2217
0.6911 0.6911 0.3093 0.3093 0.1718 0.1240 0.0970 0.0818 0.0734 0.0546
0.0325 0.0246
free energy = -0.247877209137E+02 energy without entropy= -0.244000865351E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.7562610E-02 (-0.2614931E-02)
number of electron 63.9999962 magnetization
augmentation part -0.5977125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2869
1.0204 1.0204 0.4172 0.4172 0.2306 0.1542 0.1131 0.0880 0.0845 0.0728
0.0546 0.0325 0.0246
free energy = -0.247801583041E+02 energy without entropy= -0.243944403983E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3282121E-02 (-0.3807263E-02)
number of electron 63.9999954 magnetization
augmentation part -0.5408770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3108
1.2106 1.2106 0.4272 0.4272 0.2589 0.2087 0.1388 0.1136 0.0856 0.0856
0.0728 0.0546 0.0325 0.0246
free energy = -0.247834404249E+02 energy without entropy= -0.244168646675E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1459976E-03 (-0.1506246E-02)
number of electron 63.9999955 magnetization
augmentation part -0.5375382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3364
1.3684 1.3684 0.4727 0.4727 0.3543 0.2519 0.1634 0.1264 0.1113 0.0857
0.0857 0.0727 0.0546 0.0325 0.0246
free energy = -0.247835864225E+02 energy without entropy= -0.244141380346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 17) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1331815E-02 (-0.2889378E-02)
number of electron 63.9999962 magnetization
augmentation part -0.5852719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3531
1.4938 1.4938 0.5498 0.5498 0.3234 0.3234 0.1868 0.1495 0.1114 0.1114
0.0857 0.0857 0.0727 0.0546 0.0325 0.0246
free energy = -0.247849182377E+02 energy without entropy= -0.243975465275E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3078253E-02 (-0.1156413E-02)
number of electron 63.9999959 magnetization
augmentation part -0.5573352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3633
1.5578 1.5578 0.6230 0.6230 0.3494 0.3494 0.2415 0.1607 0.1427 0.1134
0.1017 0.0857 0.0857 0.0727 0.0546 0.0325 0.0246
free energy = -0.247818399851E+02 energy without entropy= -0.244092834800E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 19) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.2744892E-03 (-0.4449720E-03)
number of electron 63.9999958 magnetization
augmentation part -0.5661132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3778
1.6200 1.6200 0.7319 0.7319 0.3866 0.3866 0.2810 0.1730 0.1628 0.0325
0.0246 0.1347 0.0546 0.1132 0.0727 0.0858 0.0858 0.1035
free energy = -0.247815654959E+02 energy without entropy= -0.244036241197E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2767740E-03 (-0.2371553E-03)
number of electron 63.9999958 magnetization
augmentation part -0.5660166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3922
1.6683 1.6683 0.8455 0.8455 0.4221 0.4221 0.2930 0.2532 0.1791 0.1507
0.0325 0.0246 0.0546 0.1316 0.1134 0.0727 0.0857 0.0857 0.1028
free energy = -0.247812887219E+02 energy without entropy= -0.244082157028E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 21) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.1290596E-03 (-0.1968262E-03)
number of electron 63.9999958 magnetization
augmentation part -0.5662529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4048
1.7667 1.7667 0.9077 0.9077 0.4621 0.4621 0.3628 0.2837 0.1838 0.1583
0.0325 0.0246 0.0546 0.1415 0.0727 0.0858 0.0858 0.1206 0.1029 0.1143
free energy = -0.247814177815E+02 energy without entropy= -0.244084029136E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 22) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1126696E-03 (-0.1656314E-03)
number of electron 63.9999958 magnetization
augmentation part -0.5562601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4188
2.4923 1.1755 1.1755 0.8130 0.5157 0.5157 0.4013 0.3372 0.2180 0.1773
0.0325 0.0246 0.1519 0.0546 0.1346 0.0727 0.0858 0.0858 0.1027 0.1138
0.1138
free energy = -0.247813051119E+02 energy without entropy= -0.244128371744E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 23) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.3509935E-04 (-0.7996636E-04)
number of electron 63.9999958 magnetization
augmentation part -0.5582647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4298
2.5989 1.2665 1.2665 0.6803 0.6803 0.5741 0.3848 0.3848 0.2674 0.2077
0.1762 0.0325 0.0246 0.1514 0.0546 0.1346 0.0727 0.0858 0.0858 0.1023
0.1115 0.1115
free energy = -0.247812700125E+02 energy without entropy= -0.244127485366E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 24) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7676276E-04 (-0.2910041E-04)
number of electron 63.9999957 magnetization
augmentation part -0.5590105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4527
2.6899 1.4113 1.4113 0.7736 0.7736 0.6536 0.4138 0.4138 0.3077 0.2343
0.1886 0.1719 0.0325 0.0246 0.1528 0.0546 0.1340 0.0727 0.0858 0.0858
0.1024 0.1118 0.1118
free energy = -0.247813467753E+02 energy without entropy= -0.244133802160E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 25) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.4915534E-04 (-0.1280142E-04)
number of electron 63.9999957 magnetization
augmentation part -0.5614865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4610
2.7614 1.4839 1.4839 0.8777 0.8777 0.5329 0.4385 0.4385 0.3623 0.2528
0.2322 0.1843 0.0325 0.0246 0.1707 0.1521 0.0546 0.1340 0.0727 0.0858
0.0858 0.1024 0.1117 0.1117
free energy = -0.247813959306E+02 energy without entropy= -0.244128965891E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 26) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.2087187E-04 (-0.5863217E-05)
number of electron 63.9999957 magnetization
augmentation part -0.5572817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4733
2.8464 1.5871 1.5871 0.9239 0.9239 0.5315 0.5315 0.3994 0.3994 0.2837
0.2837 0.2178 0.0246 0.0325 0.1796 0.1709 0.0546 0.1520 0.1341 0.0727
0.0858 0.0858 0.1024 0.1117 0.1117
free energy = -0.247813750587E+02 energy without entropy= -0.244141245567E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 27) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1470646E-04 (-0.3129740E-05)
number of electron 63.9999957 magnetization
augmentation part -0.5569348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4902
2.8716 1.7416 1.7416 0.9495 0.9495 0.6239 0.6239 0.4247 0.4247 0.3177
0.3177 0.2353 0.2082 0.0325 0.0246 0.1743 0.1743 0.0546 0.1518 0.1341
0.0727 0.0858 0.0858 0.1024 0.1117 0.1117
free energy = -0.247813897652E+02 energy without entropy= -0.244139861221E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 28) ---------------------------------------
eigenvalue-minimisations : 258
total energy-change (2. order) :-0.1388767E-05 (-0.1339169E-05)
number of electron 63.9999957 magnetization
augmentation part -0.5569348 magnetization
free energy = -0.247813911540E+02 energy without entropy= -0.244142535259E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8507 2 -74.0844 3 -74.0333 4 -96.3223 5 -95.6527
6 -96.1693 7 -96.0253 8 -96.5748 9 -95.4649 10 -78.9471
11 -40.6705 12 -40.6503 13 -41.0283 14 -40.5048 15 -40.2137
16 -40.5683 17 -40.5532 18 -40.8276 19 -41.0573 20 -40.6597
21 -40.7477 22 -40.8473 23 -40.8846 24 -40.6978 25 -40.4887
26 -40.4521 27 -40.8780 28 -40.5928 29 -40.4143
E-fermi : -4.8402 XC(G=0): -3.3520 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6950 2.00000
2 -16.3324 2.00000
3 -16.3175 2.00000
4 -16.2591 2.00000
5 -12.4952 2.00000
6 -12.0820 2.00000
7 -11.8092 2.00000
8 -11.7391 2.00000
9 -11.6925 2.00000
10 -11.4761 2.00000
11 -7.2066 2.00000
12 -6.9190 2.00000
13 -5.7033 2.00000
14 -5.4720 2.00007
15 -5.4454 2.00016
16 -5.3505 2.00184
17 -5.2930 2.00623
18 -5.1808 2.03683
19 -5.1668 2.04312
20 -5.1270 2.06093
21 -5.0842 2.07091
22 -5.0405 2.05053
23 -5.0273 2.03410
24 -4.9831 1.92963
25 -4.9611 1.84386
26 -4.9398 1.73798
27 -4.9222 1.63345
28 -4.9052 1.51861
29 -4.8905 1.41069
30 -4.8800 1.32896
31 -4.8615 1.17846
32 -4.8451 1.04084
33 -4.8218 0.84499
34 -4.8192 0.82315
35 -4.8120 0.76401
36 -4.7901 0.58986
37 -4.7660 0.41681
38 -4.7453 0.28796
39 -4.7339 0.22573
40 -4.7216 0.16623
41 -4.7186 0.15276
42 -4.6597 -0.02373
43 -4.6511 -0.03707
44 -4.6149 -0.06754
45 -4.5874 -0.07047
46 -4.5432 -0.05662
47 -4.5269 -0.04923
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6949 2.00000
2 -16.3324 2.00000
3 -16.3174 2.00000
4 -16.2591 2.00000
5 -12.4952 2.00000
6 -12.0820 2.00000
7 -11.8092 2.00000
8 -11.7391 2.00000
9 -11.6926 2.00000
10 -11.4761 2.00000
11 -7.2066 2.00000
12 -6.9189 2.00000
13 -5.7118 2.00000
14 -5.4869 2.00005
15 -5.4277 2.00026
16 -5.3326 2.00274
17 -5.2705 2.00951
18 -5.2172 2.02279
19 -5.1651 2.04388
20 -5.1400 2.05541
21 -5.0819 2.07083
22 -5.0290 2.03659
23 -5.0185 2.01978
24 -4.9751 1.90110
25 -4.9451 1.76646
26 -4.9366 1.71980
27 -4.9146 1.58359
28 -4.9046 1.51469
29 -4.8984 1.46968
30 -4.8783 1.31561
31 -4.8572 1.14254
32 -4.8514 1.09447
33 -4.8369 0.97138
34 -4.8190 0.82172
35 -4.8049 0.70624
36 -4.7969 0.64284
37 -4.7752 0.48035
38 -4.7594 0.37415
39 -4.7341 0.22688
40 -4.7237 0.17583
41 -4.7130 0.12874
42 -4.6653 -0.01355
43 -4.6480 -0.04119
44 -4.6229 -0.06387
45 -4.5782 -0.06891
46 -4.5563 -0.06206
47 -4.5451 -0.05743
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6949 2.00000
2 -16.3324 2.00000
3 -16.3174 2.00000
4 -16.2591 2.00000
5 -12.4952 2.00000
6 -12.0820 2.00000
7 -11.8092 2.00000
8 -11.7391 2.00000
9 -11.6926 2.00000
10 -11.4761 2.00000
11 -7.2064 2.00000
12 -6.9189 2.00000
13 -5.7009 2.00000
14 -5.5027 2.00003
15 -5.4564 2.00012
16 -5.3468 2.00200
17 -5.2281 2.01935
18 -5.1799 2.03724
19 -5.1567 2.04777
20 -5.1184 2.06421
21 -5.0767 2.07033
22 -5.0657 2.06760
23 -5.0358 2.04531
24 -4.9735 1.89504
25 -4.9691 1.87771
26 -4.9542 1.81191
27 -4.9231 1.63878
28 -4.9123 1.56793
29 -4.8917 1.42024
30 -4.8807 1.33510
31 -4.8607 1.17224
32 -4.8388 0.98790
33 -4.8308 0.92019
34 -4.8252 0.87351
35 -4.8068 0.72100
36 -4.7667 0.42179
37 -4.7537 0.33825
38 -4.7496 0.31344
39 -4.7339 0.22617
40 -4.7200 0.15877
41 -4.7066 0.10339
42 -4.6787 0.01598
43 -4.6662 -0.01185
44 -4.6185 -0.06608
45 -4.5755 -0.06829
46 -4.5521 -0.06038
47 -4.5166 -0.04446
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6948 2.00000
2 -16.3324 2.00000
3 -16.3174 2.00000
4 -16.2590 2.00000
5 -12.4951 2.00000
6 -12.0820 2.00000
7 -11.8092 2.00000
8 -11.7391 2.00000
9 -11.6926 2.00000
10 -11.4762 2.00000
11 -7.2064 2.00000
12 -6.9189 2.00000
13 -5.7077 2.00000
14 -5.5141 2.00002
15 -5.4522 2.00013
16 -5.3223 2.00343
17 -5.2192 2.02214
18 -5.1894 2.03318
19 -5.1523 2.04980
20 -5.0995 2.06949
21 -5.0813 2.07080
22 -5.0705 2.06909
23 -5.0226 2.02679
24 -5.0036 1.98854
25 -4.9541 1.81173
26 -4.9445 1.76334
27 -4.9157 1.59084
28 -4.9076 1.53554
29 -4.9015 1.49227
30 -4.9003 1.48403
31 -4.8579 1.14844
32 -4.8483 1.06821
33 -4.8312 0.92372
34 -4.8200 0.82960
35 -4.8113 0.75776
36 -4.7910 0.59700
37 -4.7588 0.36981
38 -4.7458 0.29126
39 -4.7315 0.21359
40 -4.7212 0.16445
41 -4.7059 0.10092
42 -4.6695 -0.00506
43 -4.6639 -0.01612
44 -4.6235 -0.06354
45 -4.5736 -0.06779
46 -4.5488 -0.05902
47 -4.5320 -0.05155
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.928 16.726 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.726 20.087 -0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.345 0.006 0.001 -10.186 0.009 0.002
-0.000 -0.000 0.006 -7.348 -0.002 0.009 -10.191 -0.004
-0.000 -0.000 0.001 -0.002 -7.348 0.002 -0.004 -10.191
0.000 0.000 -10.186 0.009 0.002 -13.478 0.014 0.003
0.000 0.000 0.009 -10.191 -0.004 0.014 -13.486 -0.005
-0.000 -0.000 0.002 -0.004 -10.191 0.003 -0.005 -13.485
total augmentation occupancy for first ion, spin component: 1
2.684 -0.322 -0.006 -0.016 0.031 -0.000 0.002 -0.004
-0.322 0.050 0.009 0.016 -0.029 0.000 -0.001 0.002
-0.006 0.009 1.049 0.060 0.018 -0.007 -0.001 -0.003
-0.016 0.016 0.060 1.018 -0.028 -0.001 -0.009 0.003
0.031 -0.029 0.018 -0.028 1.023 -0.003 0.003 -0.008
-0.000 0.000 -0.007 -0.001 -0.003 0.000 0.000 0.000
0.002 -0.001 -0.001 -0.009 0.003 0.000 0.000 -0.000
-0.004 0.002 -0.003 0.003 -0.008 0.000 -0.000 0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -283.77864 -59.80741 -325.10550 -37.45245 -21.73284 -20.28387
Hartree 288.40406 510.95565 281.10330 -26.85259 -16.56370 -7.00846
E(xc) -192.93119 -192.89755 -193.15929 0.02508 -0.07005 -0.10930
Local -640.05929 -1083.04398 -576.41387 68.29250 40.31410 34.43257
n-local 171.95602 167.36107 163.61827 -2.00818 -1.51585 -3.48769
augment -34.73268 -33.64050 -32.48453 0.43342 0.42758 0.92841
Kinetic 663.20782 663.05553 660.46917 -3.11060 0.82827 -1.93268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.4646158 -22.5478900 -16.5031568 -0.6728286 1.6875190 2.5389702
in kB -16.6631010 -16.7248695 -12.2411961 -0.4990698 1.2517151 1.8832780
external PRESSURE = -15.2097222 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+02 -.194E+01 -.453E+00 -.117E+02 0.233E+01 0.875E+00 0.934E+00 -.497E+00 -.618E+00 -.133E-03 -.247E-02 0.214E-02
0.142E+02 -.187E+01 -.133E+02 -.144E+02 0.267E+01 0.132E+02 0.219E+00 -.111E+01 0.141E-01 0.463E-02 0.246E-03 0.324E-02
-.264E+02 -.765E+01 0.544E+01 0.261E+02 0.784E+01 -.567E+01 0.464E+00 -.175E+00 0.329E+00 -.549E-02 0.975E-03 -.641E-02
-.169E+01 0.208E+01 -.147E+02 0.113E+01 -.174E+01 0.153E+02 0.559E+00 -.287E+00 -.827E+00 0.296E-02 0.266E-02 0.393E-02
-.118E+02 0.109E+02 0.166E+01 0.105E+02 -.129E+02 0.238E+01 0.120E+01 0.189E+01 -.373E+01 0.258E-02 0.145E-02 -.247E-02
-.948E+01 -.250E+01 -.111E+02 0.994E+01 0.327E+01 0.113E+02 -.710E+00 -.118E+01 -.382E+00 -.356E-02 0.305E-02 0.573E-02
-.127E+02 0.617E+01 -.129E+02 0.131E+02 -.701E+01 0.133E+02 -.824E+00 0.132E+01 -.533E+00 -.161E-02 -.164E-02 0.453E-02
0.155E+02 0.290E+01 0.980E+00 -.158E+02 -.310E+01 -.126E+01 0.525E+00 0.384E+00 0.388E+00 0.244E-02 -.114E-02 0.905E-03
0.288E+02 -.105E+02 0.143E+02 -.318E+02 0.114E+02 -.143E+02 0.298E+01 -.732E+00 0.123E+00 0.403E-02 -.304E-02 -.513E-02
-.404E+01 0.110E+02 0.149E+02 0.480E+01 -.109E+02 -.148E+02 -.101E+01 -.112E-01 0.283E-01 0.412E-02 0.228E-02 -.524E-02
-.942E+01 0.659E+01 0.745E+01 0.114E+02 -.839E+01 -.761E+01 -.204E+01 0.193E+01 0.288E+00 0.126E-02 -.301E-03 -.961E-03
-.312E+01 -.131E+01 0.257E+01 0.301E+01 0.130E+01 -.246E+01 -.628E-02 0.122E-01 -.590E-02 -.150E-02 -.775E-03 -.100E-02
-.185E+02 -.500E+01 0.130E+02 0.202E+02 0.608E+01 -.146E+02 -.208E+01 -.118E+01 0.145E+01 0.232E-03 0.647E-03 -.190E-02
0.389E+01 -.796E+00 -.415E+01 -.384E+01 0.661E+00 0.392E+01 -.156E-01 0.174E-01 -.546E-01 0.720E-03 -.981E-03 -.887E-03
-.188E+01 -.764E+00 0.125E+01 0.181E+01 0.874E+00 -.114E+01 -.379E-02 0.505E-01 0.889E-01 0.132E-02 -.269E-03 -.134E-02
-.680E+01 -.320E+01 0.306E+01 0.683E+01 0.312E+01 -.308E+01 -.200E-01 0.906E-01 -.198E-02 -.488E-03 -.610E-03 -.154E-02
-.458E+01 -.231E+01 -.379E+01 0.467E+01 0.218E+01 0.382E+01 -.334E-02 -.647E-01 0.546E-01 -.129E-02 0.558E-03 0.155E-02
0.251E+01 0.102E+01 -.322E+01 -.259E+01 -.928E+00 0.312E+01 -.160E-01 0.318E-01 -.160E-01 0.133E-02 -.315E-03 0.355E-03
0.682E+01 -.531E+00 0.255E+01 -.686E+01 0.408E+00 -.218E+01 -.234E-01 -.344E-01 0.656E-01 0.729E-03 0.809E-03 -.246E-03
0.542E+01 -.101E+01 -.251E+01 -.527E+01 0.119E+01 0.217E+01 0.317E-01 -.289E-01 -.210E-01 0.236E-03 0.638E-03 0.174E-02
-.898E+00 -.223E+01 0.111E+01 0.807E+00 0.206E+01 -.121E+01 -.114E-01 -.689E-01 0.169E-01 0.607E-04 -.342E-03 -.890E-03
0.269E+01 -.172E+01 0.480E+01 -.281E+01 0.155E+01 -.457E+01 -.147E-01 -.335E-01 0.377E-01 -.621E-03 -.326E-03 -.733E-03
0.262E+01 -.119E+01 -.504E+01 -.260E+01 0.116E+01 0.500E+01 0.518E-01 0.520E-01 0.150E-01 0.548E-03 -.184E-02 0.152E-02
0.646E+01 0.709E+00 -.349E+01 -.617E+01 -.635E+00 0.334E+01 0.138E-01 -.315E-01 0.416E-02 0.910E-03 0.834E-03 0.395E-03
0.834E+01 0.246E+01 -.221E+00 -.810E+01 -.239E+01 0.997E-01 0.250E-01 0.352E-01 -.996E-01 0.670E-03 -.333E-03 0.258E-02
-.426E+00 0.200E+01 -.995E+00 0.638E+00 -.198E+01 0.106E+01 0.310E-01 0.916E-01 -.539E-02 -.716E-03 -.857E-03 0.147E-02
-.276E+01 -.108E+01 -.379E+01 0.261E+01 0.122E+01 0.369E+01 -.201E-01 -.593E-02 0.156E-01 -.119E-02 -.275E-03 0.183E-02
0.747E+01 -.219E+01 0.630E+01 -.733E+01 0.224E+01 -.617E+01 0.350E-01 -.512E-01 0.344E-01 -.323E-03 0.186E-03 -.826E-03
-.148E+01 0.163E+01 0.358E+01 0.163E+01 -.157E+01 -.354E+01 -.979E-02 -.296E-01 0.688E-03 -.199E-03 0.103E-02 -.102E-02
-----------------------------------------------------------------------------------------------
-.284E+00 -.391E+00 0.334E+01 0.202E-13 0.111E-13 -.311E-14 0.258E+00 0.394E+00 -.334E+01 0.117E-01 -.146E-03 0.132E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.65705 11.90788 6.34423 0.280300 -0.114617 -0.194215
14.74016 7.19414 9.82735 0.002176 -0.298291 -0.030437
6.61824 5.41107 5.41750 0.151900 0.015487 0.090334
1.43100 3.66920 10.12214 0.009874 0.054707 -0.248148
3.91713 0.95519 5.64784 -0.135154 -0.120284 0.315256
7.57396 2.31181 10.34992 -0.248865 -0.407134 -0.139410
3.52691 0.12560 10.74407 -0.340026 0.476984 -0.185383
10.92836 0.21594 7.00449 0.231402 0.182260 0.108426
0.04595 8.86690 3.90127 -0.025739 0.166356 0.134794
2.24553 5.45324 4.54692 -0.247103 0.032492 0.048112
1.18924 7.80648 3.73349 -0.089514 0.132691 0.130999
7.63519 7.90974 1.99845 -0.114064 -0.001624 0.105768
5.06269 1.60479 4.80809 -0.355372 -0.093807 -0.080143
12.37222 11.73937 11.19160 0.037109 -0.118048 -0.282544
1.49162 9.33733 0.70654 -0.070367 0.159890 0.189185
4.43836 8.73778 4.05277 0.013208 0.013897 -0.018493
3.95787 6.58688 8.76355 0.087145 -0.198016 0.093263
10.22287 8.76259 10.16651 -0.093482 0.125779 -0.110932
14.39624 3.85745 5.74544 -0.058278 -0.156157 0.430121
13.26997 2.96822 8.10203 0.175915 0.146254 -0.360684
10.16807 4.24210 5.90813 -0.101907 -0.240966 -0.084673
11.90946 2.57425 3.46506 -0.131412 -0.199490 0.273531
0.07364 10.62159 9.54153 0.067890 0.021529 -0.018884
11.83295 5.03177 10.05834 0.308573 0.042917 -0.139502
13.26125 8.76967 6.87427 0.272877 0.103302 -0.218491
7.65617 10.39562 8.59409 0.242552 0.110417 0.063670
7.24529 7.25953 8.81587 -0.175640 0.131713 -0.081849
13.16834 -0.61077 3.48051 0.167857 -0.000974 0.169758
8.44367 1.78352 3.36497 0.138144 0.032733 0.040570
-----------------------------------------------------------------------------------
total drift: -0.013960 0.002636 -0.004688
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -24.7813911540 eV
energy without entropy= -24.4142535259 energy(sigma->0) = -24.65901194
d Force =-0.5144526E+00[-0.325E+00,-0.704E+00] d Energy =-0.5111142E+00-0.334E-02
d Force = 0.1510789E+02[ 0.132E+02, 0.170E+02] d Ewald = 0.1508130E+02 0.266E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.136E+00 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 200.2134
eigenvalue spectrum of G is787.6580462.8411462.8411292.8132121.5677 24.9985 24.9985 8.0355 8.0355 4.2793
4.2793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2089970E+00 (-0.8917019E+00)
number of electron 63.9999961 magnetization
augmentation part -0.5618206 magnetization
free energy = -0.245723927699E+02 energy without entropy= -0.241980900801E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4038568E+00 (-0.1435920E+00)
number of electron 63.9999929 magnetization
augmentation part -0.3364385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0343
0.0343
free energy = -0.249762495718E+02 energy without entropy= -0.247956873763E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 543
total energy-change (2. order) : 0.3438070E+00 (-0.9498389E-01)
number of electron 63.9999978 magnetization
augmentation part -0.5442914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0362
0.0522 0.0201
free energy = -0.246324426015E+02 energy without entropy= -0.242798176980E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.3657249E-01 (-0.5187881E-01)
number of electron 63.9999956 magnetization
augmentation part -0.5546621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0709
0.1602 0.0349 0.0176
free energy = -0.245958701117E+02 energy without entropy= -0.242402435370E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.2614748E-01 (-0.2625925E-01)
number of electron 63.9999968 magnetization
augmentation part -0.7379364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0942
0.2949 0.0409 0.0240 0.0171
free energy = -0.246220175957E+02 energy without entropy= -0.242271894004E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2700930E-01 (-0.2190620E-01)
number of electron 63.9999956 magnetization
augmentation part -0.4867192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1085
0.4034 0.0658 0.0343 0.0172 0.0218
free energy = -0.245950083004E+02 energy without entropy= -0.242596604595E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2398876E-01 (-0.1713564E-01)
number of electron 63.9999961 magnetization
augmentation part -0.4951680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1317
0.5691 0.1174 0.0388 0.0279 0.0171 0.0201
free energy = -0.246189970618E+02 energy without entropy= -0.242493845850E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.2990511E-01 (-0.8928271E-02)
number of electron 63.9999960 magnetization
augmentation part -0.5708216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1474
0.6359 0.1990 0.0940 0.0383 0.0270 0.0171 0.0201
free energy = -0.245890919534E+02 energy without entropy= -0.242128694049E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1780780E-02 (-0.1840039E-02)
number of electron 63.9999961 magnetization
augmentation part -0.5538927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1765
0.5369 0.5369 0.1443 0.0914 0.0383 0.0271 0.0171 0.0201
free energy = -0.245908727330E+02 energy without entropy= -0.242209599515E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1179055E-02 (-0.8367253E-03)
number of electron 63.9999959 magnetization
augmentation part -0.5569595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2223
0.7724 0.7724 0.1681 0.0987 0.0867 0.0383 0.0271 0.0171 0.0201
free energy = -0.245920517882E+02 energy without entropy= -0.242196086764E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) : 0.3466551E-03 (-0.8737466E-03)
number of electron 63.9999960 magnetization
augmentation part -0.5469002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2554
0.9639 0.9639 0.2096 0.1457 0.0926 0.0754 0.0383 0.0271 0.0171 0.0201
free energy = -0.245917051331E+02 energy without entropy= -0.242219506523E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5147806E-03 (-0.4643326E-03)
number of electron 63.9999960 magnetization
augmentation part -0.5531794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2896
1.2302 1.0573 0.3421 0.1696 0.1200 0.0910 0.0383 0.0271 0.0171 0.0201
0.0724
free energy = -0.245911903525E+02 energy without entropy= -0.242199905255E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1371429E-03 (-0.2316872E-03)
number of electron 63.9999960 magnetization
augmentation part -0.5545043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3363
1.8668 0.9207 0.5201 0.2008 0.1547 0.0171 0.0201 0.0271 0.0383 0.1071
0.0910 0.0718
free energy = -0.245910532097E+02 energy without entropy= -0.242189816113E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 14) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.1846583E-05 (-0.1015925E-03)
number of electron 63.9999960 magnetization
augmentation part -0.5567029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3476
2.0762 0.9025 0.5790 0.2661 0.1757 0.1491 0.0171 0.0201 0.0271 0.0383
0.1049 0.0910 0.0718
free energy = -0.245910513631E+02 energy without entropy= -0.242188290894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3580168E-04 (-0.5984440E-04)
number of electron 63.9999960 magnetization
augmentation part -0.5562258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3493
2.1425 0.8667 0.6167 0.3913 0.1991 0.1698 0.0171 0.0201 0.0271 0.0383
0.1341 0.1047 0.0910 0.0717
free energy = -0.245910155614E+02 energy without entropy= -0.242185074948E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2476592E-05 (-0.3045017E-04)
number of electron 63.9999960 magnetization
augmentation part -0.5570487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3646
2.2213 0.8167 0.8167 0.5381 0.2448 0.1825 0.1538 0.0171 0.0201 0.0271
0.0383 0.1255 0.1047 0.0910 0.0718
free energy = -0.245910130848E+02 energy without entropy= -0.242185042135E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 17) ---------------------------------------
eigenvalue-minimisations : 563
total energy-change (2. order) : 0.3659687E-05 (-0.1480284E-04)
number of electron 63.9999960 magnetization
augmentation part -0.5563144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3741
2.2781 0.9247 0.9247 0.5567 0.2927 0.2083 0.0171 0.0201 0.0271 0.0383
0.1567 0.1567 0.0718 0.0910 0.1052 0.1167
free energy = -0.245910094251E+02 energy without entropy= -0.242182641118E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 18) ---------------------------------------
eigenvalue-minimisations : 267
total energy-change (2. order) : 0.2646981E-05 (-0.4767191E-05)
number of electron 63.9999960 magnetization
augmentation part -0.5563144 magnetization
free energy = -0.245910067782E+02 energy without entropy= -0.242186860708E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8488 2 -74.0820 3 -74.0303 4 -96.3265 5 -95.6645
6 -96.1673 7 -96.0321 8 -96.5676 9 -95.4708 10 -78.9477
11 -40.6545 12 -40.6436 13 -41.0244 14 -40.5085 15 -40.2051
16 -40.5640 17 -40.5573 18 -40.8207 19 -41.0426 20 -40.6347
21 -40.7400 22 -40.8406 23 -40.8798 24 -40.6956 25 -40.4905
26 -40.4440 27 -40.8737 28 -40.5862 29 -40.4012
E-fermi : -4.8375 XC(G=0): -3.3556 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6938 2.00000
2 -16.3290 2.00000
3 -16.3146 2.00000
4 -16.2586 2.00000
5 -12.4995 2.00000
6 -12.0826 2.00000
7 -11.8064 2.00000
8 -11.7373 2.00000
9 -11.6925 2.00000
10 -11.4883 2.00000
11 -7.2101 2.00000
12 -6.9130 2.00000
13 -5.6678 2.00000
14 -5.4638 2.00009
15 -5.4389 2.00018
16 -5.3395 2.00221
17 -5.2868 2.00666
18 -5.1740 2.03861
19 -5.1607 2.04466
20 -5.1161 2.06407
21 -5.0803 2.07088
22 -5.0356 2.04817
23 -5.0237 2.03287
24 -4.9801 1.92853
25 -4.9542 1.82497
26 -4.9369 1.73677
27 -4.9201 1.63748
28 -4.9011 1.50929
29 -4.8867 1.40278
30 -4.8782 1.33627
31 -4.8569 1.16319
32 -4.8402 1.02297
33 -4.8191 0.84523
34 -4.8173 0.82992
35 -4.8096 0.76626
36 -4.7890 0.60282
37 -4.7635 0.41894
38 -4.7439 0.29603
39 -4.7326 0.23357
40 -4.7207 0.17437
41 -4.7161 0.15393
42 -4.6595 -0.01925
43 -4.6518 -0.03201
44 -4.6162 -0.06587
45 -4.5883 -0.07078
46 -4.5501 -0.06070
47 -4.5341 -0.05378
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6937 2.00000
2 -16.3290 2.00000
3 -16.3146 2.00000
4 -16.2586 2.00000
5 -12.4995 2.00000
6 -12.0825 2.00000
7 -11.8064 2.00000
8 -11.7373 2.00000
9 -11.6925 2.00000
10 -11.4883 2.00000
11 -7.2101 2.00000
12 -6.9130 2.00000
13 -5.6779 2.00000
14 -5.4786 2.00006
15 -5.4193 2.00031
16 -5.3211 2.00331
17 -5.2643 2.01013
18 -5.2049 2.02610
19 -5.1591 2.04538
20 -5.1345 2.05663
21 -5.0799 2.07087
22 -5.0243 2.03372
23 -5.0134 2.01531
24 -4.9714 1.89771
25 -4.9433 1.77118
26 -4.9315 1.70608
27 -4.9114 1.58076
28 -4.9007 1.50640
29 -4.8941 1.45805
30 -4.8753 1.31397
31 -4.8544 1.14253
32 -4.8478 1.08678
33 -4.8339 0.96934
34 -4.8160 0.81887
35 -4.8024 0.70768
36 -4.7959 0.65596
37 -4.7735 0.48781
38 -4.7579 0.38153
39 -4.7327 0.23387
40 -4.7227 0.18406
41 -4.7104 0.12944
42 -4.6664 -0.00584
43 -4.6492 -0.03588
44 -4.6233 -0.06200
45 -4.5815 -0.07004
46 -4.5585 -0.06389
47 -4.5528 -0.06175
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6937 2.00000
2 -16.3290 2.00000
3 -16.3146 2.00000
4 -16.2586 2.00000
5 -12.4994 2.00000
6 -12.0825 2.00000
7 -11.8064 2.00000
8 -11.7373 2.00000
9 -11.6925 2.00000
10 -11.4883 2.00000
11 -7.2099 2.00000
12 -6.9129 2.00000
13 -5.6650 2.00000
14 -5.4939 2.00004
15 -5.4505 2.00013
16 -5.3358 2.00241
17 -5.2191 2.02128
18 -5.1733 2.03896
19 -5.1526 2.04838
20 -5.1153 2.06433
21 -5.0705 2.06973
22 -5.0592 2.06606
23 -5.0270 2.03750
24 -4.9689 1.88779
25 -4.9665 1.87815
26 -4.9517 1.81302
27 -4.9197 1.63464
28 -4.9095 1.56789
29 -4.8880 1.41224
30 -4.8776 1.33156
31 -4.8569 1.16366
32 -4.8352 0.98047
33 -4.8266 0.90764
34 -4.8227 0.87484
35 -4.8049 0.72841
36 -4.7663 0.43747
37 -4.7517 0.34252
38 -4.7488 0.32467
39 -4.7322 0.23121
40 -4.7172 0.15844
41 -4.7046 0.10644
42 -4.6796 0.02525
43 -4.6656 -0.00743
44 -4.6197 -0.06414
45 -4.5766 -0.06916
46 -4.5570 -0.06336
47 -4.5256 -0.04986
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6936 2.00000
2 -16.3290 2.00000
3 -16.3146 2.00000
4 -16.2586 2.00000
5 -12.4994 2.00000
6 -12.0825 2.00000
7 -11.8064 2.00000
8 -11.7373 2.00000
9 -11.6925 2.00000
10 -11.4883 2.00000
11 -7.2099 2.00000
12 -6.9129 2.00000
13 -5.6730 2.00000
14 -5.5051 2.00002
15 -5.4455 2.00015
16 -5.3099 2.00419
17 -5.2085 2.02480
18 -5.1818 2.03524
19 -5.1476 2.05072
20 -5.0964 2.06955
21 -5.0785 2.07079
22 -5.0629 2.06755
23 -5.0181 2.02383
24 -5.0000 1.98634
25 -4.9505 1.80747
26 -4.9425 1.76699
27 -4.9106 1.57493
28 -4.9049 1.53601
29 -4.8979 1.48591
30 -4.8959 1.47184
31 -4.8549 1.14656
32 -4.8454 1.06716
33 -4.8300 0.93615
34 -4.8172 0.82877
35 -4.8075 0.74926
36 -4.7882 0.59643
37 -4.7578 0.38098
38 -4.7441 0.29703
39 -4.7281 0.21020
40 -4.7185 0.16460
41 -4.7057 0.11069
42 -4.6730 0.00879
43 -4.6644 -0.00985
44 -4.6231 -0.06213
45 -4.5787 -0.06957
46 -4.5503 -0.06078
47 -4.5381 -0.05557
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.928 16.726 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.726 20.087 -0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.345 0.006 0.001 -10.185 0.008 0.002
-0.000 -0.000 0.006 -7.348 -0.002 0.008 -10.190 -0.003
-0.000 -0.000 0.001 -0.002 -7.348 0.002 -0.003 -10.190
0.000 0.000 -10.185 0.008 0.002 -13.477 0.013 0.003
0.000 0.000 0.008 -10.190 -0.003 0.013 -13.485 -0.005
-0.000 -0.000 0.002 -0.003 -10.190 0.003 -0.005 -13.485
total augmentation occupancy for first ion, spin component: 1
2.686 -0.323 -0.005 -0.014 0.030 -0.000 0.002 -0.004
-0.323 0.049 0.008 0.015 -0.027 0.000 -0.001 0.002
-0.005 0.008 1.047 0.057 0.017 -0.006 -0.001 -0.003
-0.014 0.015 0.057 1.020 -0.026 -0.001 -0.008 0.003
0.030 -0.027 0.017 -0.026 1.021 -0.003 0.003 -0.007
-0.000 0.000 -0.006 -0.001 -0.003 0.000 0.000 0.000
0.002 -0.001 -0.001 -0.008 0.003 0.000 0.000 -0.000
-0.004 0.002 -0.003 0.003 -0.007 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -282.29632 -63.57441 -326.34265 -37.29986 -22.16531 -19.22667
Hartree 289.24682 507.50900 280.28437 -26.86869 -17.03041 -6.24131
E(xc) -192.92622 -192.89547 -193.15355 0.02181 -0.06922 -0.10485
Local -642.46624 -1075.90256 -574.21472 68.14062 41.12716 32.59384
n-local 172.13112 167.40942 163.50083 -1.93980 -1.43606 -3.47207
augment -34.77615 -33.64678 -32.45162 0.41597 0.40859 0.92861
Kinetic 663.32679 663.27661 660.62468 -3.06703 0.79163 -2.07153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.2909168 -22.3549034 -16.2833732 -0.5969739 1.6263758 2.4060349
in kB -16.5342600 -16.5817220 -12.0781719 -0.4428046 1.2063622 1.7846734
external PRESSURE = -15.0647180 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+02 -.174E+01 -.533E+00 -.118E+02 0.210E+01 0.923E+00 0.847E+00 -.458E+00 -.578E+00 -.100E-01 -.310E-03 0.456E-02
0.141E+02 -.170E+01 -.129E+02 -.144E+02 0.247E+01 0.129E+02 0.265E+00 -.104E+01 -.101E-01 -.106E-01 0.400E-02 -.378E-02
-.268E+02 -.771E+01 0.527E+01 0.265E+02 0.791E+01 -.551E+01 0.436E+00 -.181E+00 0.314E+00 0.126E-01 -.945E-02 0.778E-02
-.160E+01 0.227E+01 -.145E+02 0.113E+01 -.195E+01 0.151E+02 0.450E+00 -.260E+00 -.883E+00 -.148E-02 0.562E-02 0.303E-02
-.113E+02 0.111E+02 0.183E+01 0.979E+01 -.132E+02 0.207E+01 0.137E+01 0.195E+01 -.359E+01 0.718E-02 0.564E-02 0.127E-02
-.928E+01 -.249E+01 -.110E+02 0.973E+01 0.323E+01 0.112E+02 -.689E+00 -.113E+01 -.366E+00 0.238E-04 0.188E-02 -.255E-02
-.127E+02 0.601E+01 -.126E+02 0.131E+02 -.683E+01 0.129E+02 -.785E+00 0.128E+01 -.526E+00 0.828E-02 -.289E-02 -.393E-03
0.151E+02 0.297E+01 0.109E+01 -.153E+02 -.316E+01 -.136E+01 0.468E+00 0.365E+00 0.376E+00 -.887E-02 -.461E-02 -.228E-02
0.288E+02 -.108E+02 0.140E+02 -.318E+02 0.118E+02 -.139E+02 0.303E+01 -.803E+00 -.133E-01 -.156E-01 -.345E-02 0.176E-02
-.378E+01 0.108E+02 0.146E+02 0.455E+01 -.107E+02 -.146E+02 -.102E+01 -.516E-01 0.364E-01 -.515E-02 -.849E-02 -.164E-02
-.936E+01 0.654E+01 0.731E+01 0.113E+02 -.833E+01 -.745E+01 -.204E+01 0.193E+01 0.276E+00 -.584E-02 -.720E-03 -.862E-03
-.311E+01 -.132E+01 0.253E+01 0.300E+01 0.130E+01 -.242E+01 -.628E-02 0.119E-01 -.611E-02 0.239E-02 -.827E-03 -.208E-02
-.186E+02 -.487E+01 0.126E+02 0.204E+02 0.595E+01 -.141E+02 -.211E+01 -.117E+01 0.139E+01 0.108E-02 0.572E-03 -.662E-04
0.389E+01 -.805E+00 -.401E+01 -.383E+01 0.670E+00 0.380E+01 -.144E-01 0.170E-01 -.519E-01 -.126E-02 -.992E-03 -.200E-02
-.192E+01 -.833E+00 0.129E+01 0.184E+01 0.935E+00 -.117E+01 -.573E-02 0.490E-01 0.931E-01 -.224E-03 0.155E-03 -.276E-02
-.677E+01 -.327E+01 0.302E+01 0.680E+01 0.320E+01 -.304E+01 -.206E-01 0.914E-01 -.207E-02 0.861E-03 0.686E-04 -.555E-03
-.448E+01 -.226E+01 -.379E+01 0.458E+01 0.213E+01 0.382E+01 -.148E-02 -.619E-01 0.539E-01 0.649E-03 -.137E-03 0.238E-02
0.252E+01 0.950E+00 -.318E+01 -.260E+01 -.865E+00 0.309E+01 -.157E-01 0.307E-01 -.156E-01 -.129E-02 -.107E-02 -.286E-02
0.693E+01 -.453E+00 0.239E+01 -.693E+01 0.350E+00 -.209E+01 -.194E-01 -.300E-01 0.546E-01 -.307E-02 0.128E-02 0.157E-02
0.536E+01 -.991E+00 -.239E+01 -.523E+01 0.115E+01 0.212E+01 0.302E-01 -.293E-01 -.107E-01 -.207E-02 0.271E-02 -.176E-02
-.906E+00 -.222E+01 0.110E+01 0.817E+00 0.205E+01 -.120E+01 -.118E-01 -.681E-01 0.163E-01 0.297E-03 -.558E-03 0.860E-03
0.272E+01 -.170E+01 0.472E+01 -.282E+01 0.153E+01 -.448E+01 -.125E-01 -.323E-01 0.360E-01 -.153E-02 0.369E-03 0.149E-02
0.260E+01 -.133E+01 -.490E+01 -.259E+01 0.129E+01 0.487E+01 0.507E-01 0.497E-01 0.159E-01 0.108E-02 -.343E-02 -.112E-02
0.630E+01 0.662E+00 -.344E+01 -.602E+01 -.604E+00 0.329E+01 0.115E-01 -.327E-01 0.429E-02 0.160E-03 0.186E-02 -.776E-03
0.822E+01 0.236E+01 -.748E-01 -.798E+01 -.230E+01 -.201E-01 0.227E-01 0.352E-01 -.948E-01 -.129E-02 -.655E-03 0.517E-03
-.464E+00 0.192E+01 -.102E+01 0.673E+00 -.192E+01 0.108E+01 0.308E-01 0.895E-01 -.656E-02 0.192E-02 0.788E-03 0.730E-03
-.276E+01 -.106E+01 -.375E+01 0.260E+01 0.121E+01 0.365E+01 -.206E-01 -.546E-02 0.162E-01 0.195E-02 0.290E-03 0.103E-02
0.735E+01 -.212E+01 0.617E+01 -.723E+01 0.218E+01 -.604E+01 0.324E-01 -.487E-01 0.342E-01 -.158E-02 -.106E-02 0.247E-02
-.158E+01 0.163E+01 0.358E+01 0.172E+01 -.157E+01 -.353E+01 -.108E-01 -.300E-01 0.144E-02 0.130E-02 0.338E-03 0.730E-03
-----------------------------------------------------------------------------------------------
-.231E+00 -.448E+00 0.342E+01 0.933E-14 -.444E-15 0.000E+00 0.260E+00 0.460E+00 -.344E+01 -.302E-01 -.131E-01 0.469E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.65083 11.92847 6.34870 0.263771 -0.098755 -0.183138
14.73579 7.20663 9.83217 0.011879 -0.267816 -0.036886
6.60598 5.40786 5.40894 0.141002 0.014038 0.084780
1.41893 3.66802 10.13599 -0.026190 0.062075 -0.261377
3.92426 0.96489 5.62485 -0.107113 -0.104739 0.303195
7.58948 2.34243 10.35946 -0.239302 -0.394545 -0.138545
3.55533 0.09844 10.74534 -0.328333 0.458728 -0.180686
10.89744 0.20408 6.99026 0.217710 0.177839 0.103633
0.04910 8.85509 3.88467 0.030801 0.127546 0.077310
2.26497 5.45036 4.54301 -0.250417 0.020164 0.051791
1.19481 7.79527 3.72388 -0.105653 0.144541 0.130469
7.64390 7.90975 1.99027 -0.110568 -0.002104 0.102182
5.09249 1.61253 4.81346 -0.357521 -0.093796 -0.071715
12.37004 11.74786 11.22092 0.045122 -0.119072 -0.266302
1.48808 9.31434 0.70536 -0.084134 0.152026 0.210421
4.43608 8.73615 4.05394 0.009502 0.016654 -0.015914
3.96238 6.60900 8.75463 0.099048 -0.187521 0.089475
10.22990 8.75200 10.17429 -0.089854 0.114610 -0.107097
14.40489 3.86978 5.71562 -0.022702 -0.131810 0.356983
13.26001 2.95926 8.12813 0.159292 0.134486 -0.284804
10.17668 4.25711 5.91717 -0.101004 -0.239664 -0.081589
11.92412 2.58622 3.44749 -0.111355 -0.196338 0.270702
0.06607 10.62048 9.56232 0.060000 0.003719 -0.007302
11.81074 5.03113 10.06967 0.293776 0.027896 -0.142290
13.24643 8.75375 6.88511 0.259396 0.099345 -0.188869
7.63845 10.38256 8.58699 0.241909 0.095951 0.053991
7.25404 7.25155 8.82215 -0.180193 0.143225 -0.078586
13.15767 -0.60946 3.46802 0.152379 0.014585 0.165954
8.43050 1.78335 3.36413 0.128753 0.028733 0.044216
-----------------------------------------------------------------------------------
total drift: -0.000627 -0.000408 -0.008077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -24.5910067782 eV
energy without entropy= -24.2186860708 energy(sigma->0) = -24.46689988
d Force =-0.1907769E+00[-0.184E+00,-0.198E+00] d Energy =-0.1903844E+00-0.392E-03
d Force = 0.3521828E+01[ 0.348E+01, 0.356E+01] d Ewald = 0.3521846E+01-0.177E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.121E+00 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 129.9029
eigenvalue spectrum of G is487.0688296.9273296.9273141.0907 23.1122 23.1122 16.1860 4.2687 4.2687 6.0673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3686488E+01 (-0.5703402E+02)
number of electron 64.0000039 magnetization
augmentation part -0.5335866 magnetization
free energy = -0.209045215391E+02 energy without entropy= -0.205412503121E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.1675229E+02 (-0.7143428E+01)
number of electron 64.0000050 magnetization
augmentation part 0.4735997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1916
0.1916
free energy = -0.376568099291E+02 energy without entropy= -0.377273075411E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) : 0.7596839E+01 (-0.2348920E+01)
number of electron 64.0000010 magnetization
augmentation part -1.6779528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1489
0.2361 0.0617
free energy = -0.300599710198E+02 energy without entropy= -0.299825315811E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) : 0.4901962E+01 (-0.1516736E+01)
number of electron 64.0000048 magnetization
augmentation part -0.8665368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1612
0.3336 0.0750 0.0750
free energy = -0.251580089168E+02 energy without entropy= -0.249493920504E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4447025E-01 (-0.6813375E+00)
number of electron 64.0000004 magnetization
augmentation part -0.7256940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1958
0.5121 0.1439 0.0821 0.0449
free energy = -0.252024791692E+02 energy without entropy= -0.250670891531E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) : 0.1994789E+00 (-0.6537373E+00)
number of electron 64.0000035 magnetization
augmentation part -0.2629904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1710
0.5101 0.1788 0.0627 0.0627 0.0409
free energy = -0.250030002544E+02 energy without entropy= -0.249688291800E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1211987E+01 (-0.1760713E+00)
number of electron 64.0000043 magnetization
augmentation part -0.4494856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1664
0.4600 0.2874 0.0840 0.0840 0.0415 0.0415
free energy = -0.237910128024E+02 energy without entropy= -0.235311810884E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.9272736E-01 (-0.3408756E+00)
number of electron 64.0000023 magnetization
augmentation part -0.5178500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1587
0.4166 0.3393 0.1081 0.1081 0.0606 0.0457 0.0321
free energy = -0.238837401658E+02 energy without entropy= -0.236571880171E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.4655109E-01 (-0.2425853E+00)
number of electron 64.0000052 magnetization
augmentation part -0.0775129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1883
0.5252 0.5252 0.1302 0.1302 0.0778 0.0423 0.0423 0.0329
free energy = -0.238371890753E+02 energy without entropy= -0.236761437849E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3487889E+00 (-0.7807318E-01)
number of electron 64.0000041 magnetization
augmentation part -0.3837620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1861
0.5289 0.5289 0.1607 0.1607 0.0894 0.0894 0.0425 0.0425 0.0322
free energy = -0.234884001352E+02 energy without entropy= -0.231301982696E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 11) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) : 0.7287882E-02 (-0.3109318E-01)
number of electron 64.0000037 magnetization
augmentation part -0.5090627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1947
0.5410 0.5410 0.3169 0.1400 0.1286 0.0812 0.0812 0.0424 0.0424 0.0323
free energy = -0.234811122533E+02 energy without entropy= -0.230894581397E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4247344E-02 (-0.1406100E-01)
number of electron 64.0000038 magnetization
augmentation part -0.4682408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2395
0.7686 0.7686 0.3548 0.2348 0.1201 0.1201 0.0753 0.0753 0.0425 0.0425
0.0323
free energy = -0.234853595972E+02 energy without entropy= -0.230946060975E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 13) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1469606E-01 (-0.1682037E-01)
number of electron 64.0000033 magnetization
augmentation part -0.6170236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2898
1.0634 1.0634 0.3457 0.3457 0.1617 0.1165 0.1165 0.0736 0.0736 0.0424
0.0424 0.0323
free energy = -0.235000556538E+02 energy without entropy= -0.230748757688E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6610297E-02 (-0.1252687E-01)
number of electron 64.0000031 magnetization
augmentation part -0.5786808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3106
1.2216 1.2216 0.3782 0.3782 0.1998 0.1438 0.1149 0.1149 0.0740 0.0740
0.0424 0.0424 0.0323
free energy = -0.235066659503E+02 energy without entropy= -0.230831303048E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 15) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.2383756E-01 (-0.8262535E-02)
number of electron 64.0000030 magnetization
augmentation part -0.6499061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3166
1.2868 1.2868 0.4109 0.4109 0.2347 0.1685 0.1446 0.1122 0.1122 0.0737
0.0737 0.0424 0.0424 0.0323
free energy = -0.234828283894E+02 energy without entropy= -0.230192823044E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1028989E-01 (-0.6637674E-02)
number of electron 64.0000032 magnetization
augmentation part -0.6344063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3190
1.3275 1.3275 0.4233 0.4233 0.2536 0.2536 0.1679 0.1155 0.1155 0.1122
0.0738 0.0738 0.0424 0.0424 0.0323
free energy = -0.234725385014E+02 energy without entropy= -0.230263276662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 17) ---------------------------------------
eigenvalue-minimisations : 659
total energy-change (2. order) : 0.1867528E-02 (-0.2304389E-02)
number of electron 64.0000033 magnetization
augmentation part -0.5917264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3379
1.3799 1.3799 0.4981 0.4981 0.3521 0.3521 0.1835 0.1562 0.1151 0.1151
0.1110 0.0738 0.0738 0.0424 0.0424 0.0323
free energy = -0.234706709730E+02 energy without entropy= -0.230288445776E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4211845E-02 (-0.1925072E-02)
number of electron 64.0000032 magnetization
augmentation part -0.6324154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3590
1.4631 1.4631 0.6244 0.6244 0.3872 0.3872 0.2380 0.1583 0.1583 0.1141
0.1141 0.1066 0.0738 0.0738 0.0323 0.0424 0.0424
free energy = -0.234748828177E+02 energy without entropy= -0.230293497769E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 19) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.3848329E-04 (-0.2074925E-02)
number of electron 64.0000032 magnetization
augmentation part -0.6084787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3746
1.8131 1.3102 0.7152 0.7152 0.4241 0.4241 0.2805 0.1663 0.1603 0.0323
0.0424 0.0424 0.0738 0.0738 0.1350 0.1141 0.1141 0.1062
free energy = -0.234748443344E+02 energy without entropy= -0.230331401439E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3017007E-02 (-0.1499244E-02)
number of electron 64.0000035 magnetization
augmentation part -0.5764394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3767
2.0221 1.2007 0.7655 0.7655 0.4368 0.4368 0.2625 0.2279 0.1603 0.1603
0.0323 0.0424 0.0424 0.0738 0.0738 0.1139 0.1139 0.1216 0.1053
free energy = -0.234718273271E+02 energy without entropy= -0.230435976006E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 21) ---------------------------------------
eigenvalue-minimisations : 659
total energy-change (2. order) :-0.1566236E-03 (-0.6519575E-03)
number of electron 64.0000034 magnetization
augmentation part -0.5621072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3904
2.2093 1.1311 0.8372 0.8372 0.4582 0.4582 0.3470 0.3470 0.1644 0.1644
0.0323 0.0424 0.0424 0.1438 0.0738 0.0738 0.1140 0.1140 0.1123 0.1047
free energy = -0.234719839507E+02 energy without entropy= -0.230456214948E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 22) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4685397E-03 (-0.3315025E-03)
number of electron 64.0000035 magnetization
augmentation part -0.5500257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3953
2.3710 0.9873 0.9873 0.7960 0.5129 0.4449 0.4449 0.3755 0.1897 0.1897
0.0323 0.0424 0.0424 0.1485 0.1485 0.0738 0.0738 0.1141 0.1141 0.1092
0.1042
free energy = -0.234724524904E+02 energy without entropy= -0.230500367112E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 23) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.5626700E-04 (-0.1727701E-03)
number of electron 64.0000034 magnetization
augmentation part -0.5525958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4019
2.4377 1.0950 1.0950 0.7303 0.5055 0.5055 0.4370 0.4370 0.2501 0.1868
0.0323 0.0424 0.0424 0.1591 0.1591 0.0738 0.0738 0.1372 0.1141 0.1141
0.1097 0.1043
free energy = -0.234725087574E+02 energy without entropy= -0.230500416131E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 24) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3880651E-05 (-0.9616290E-04)
number of electron 64.0000034 magnetization
augmentation part -0.5627634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4189
2.5109 1.2476 1.2476 0.7275 0.7275 0.4529 0.4529 0.4058 0.3321 0.2195
0.1774 0.0323 0.0424 0.0424 0.1502 0.1502 0.0738 0.0738 0.1141 0.1141
0.1256 0.1095 0.1039
free energy = -0.234725126380E+02 energy without entropy= -0.230478861201E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 25) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.9949745E-05 (-0.5617679E-04)
number of electron 64.0000035 magnetization
augmentation part -0.5563377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4302
2.5939 1.3604 1.3604 0.7335 0.7335 0.4586 0.4586 0.4112 0.4112 0.2886
0.2055 0.1795 0.0323 0.0424 0.0424 0.1505 0.1505 0.0738 0.0738 0.1141
0.1141 0.1219 0.1097 0.1040
free energy = -0.234725225878E+02 energy without entropy= -0.230507573437E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 26) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.8198675E-04 (-0.2074479E-04)
number of electron 64.0000035 magnetization
augmentation part -0.5583105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4342
2.6815 1.4279 1.4279 0.7543 0.7543 0.4484 0.4484 0.4663 0.4663 0.3050
0.2175 0.0323 0.0424 0.0424 0.1782 0.0738 0.0738 0.1536 0.1536 0.1453
0.1141 0.1141 0.1200 0.1096 0.1039
free energy = -0.234726045745E+02 energy without entropy= -0.230500065612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 27) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) : 0.9024025E-05 (-0.8662879E-05)
number of electron 64.0000035 magnetization
augmentation part -0.5583105 magnetization
free energy = -0.234725955505E+02 energy without entropy= -0.230495896224E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8275 2 -74.0700 3 -74.0237 4 -96.2871 5 -95.7463
6 -96.1760 7 -96.0468 8 -96.4820 9 -95.4721 10 -78.9378
11 -40.6660 12 -40.6052 13 -41.0201 14 -40.5098 15 -40.1900
16 -40.5556 17 -40.5750 18 -40.7837 19 -40.9677 20 -40.4965
21 -40.6724 22 -40.7591 23 -40.8462 24 -40.6605 25 -40.4949
26 -40.3011 27 -40.8092 28 -40.5485 29 -40.2891
E-fermi : -4.8200 XC(G=0): -3.3760 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6777 2.00000
2 -16.3130 2.00000
3 -16.3009 2.00000
4 -16.2448 2.00000
5 -12.5468 2.00000
6 -12.1224 2.00000
7 -11.7670 2.00000
8 -11.7194 2.00000
9 -11.6893 2.00000
10 -11.5416 2.00000
11 -7.2467 2.00000
12 -6.9092 2.00000
13 -5.4572 2.00006
14 -5.3883 2.00044
15 -5.3801 2.00055
16 -5.2810 2.00530
17 -5.2095 2.01890
18 -5.1439 2.04437
19 -5.1059 2.06132
20 -5.0557 2.07021
21 -5.0390 2.06473
22 -5.0157 2.04547
23 -4.9874 1.99782
24 -4.9687 1.94829
25 -4.9157 1.71574
26 -4.9032 1.64107
27 -4.8961 1.59460
28 -4.8725 1.42716
29 -4.8612 1.33996
30 -4.8524 1.26965
31 -4.8329 1.10889
32 -4.8268 1.05726
33 -4.8058 0.87949
34 -4.7994 0.82590
35 -4.7858 0.71464
36 -4.7809 0.67544
37 -4.7498 0.44391
38 -4.7319 0.32854
39 -4.7209 0.26430
40 -4.7074 0.19429
41 -4.6997 0.15845
42 -4.6616 0.02405
43 -4.6555 0.00869
44 -4.6148 -0.05530
45 -4.5955 -0.06725
46 -4.5859 -0.06995
47 -4.5505 -0.06701
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6775 2.00000
2 -16.3130 2.00000
3 -16.3009 2.00000
4 -16.2447 2.00000
5 -12.5468 2.00000
6 -12.1224 2.00000
7 -11.7670 2.00000
8 -11.7194 2.00000
9 -11.6893 2.00000
10 -11.5416 2.00000
11 -7.2467 2.00000
12 -6.9092 2.00000
13 -5.4912 2.00002
14 -5.3977 2.00034
15 -5.3427 2.00138
16 -5.2579 2.00827
17 -5.2035 2.02070
18 -5.1158 2.05719
19 -5.0913 2.06649
20 -5.0868 2.06778
21 -5.0688 2.07081
22 -5.0057 2.03198
23 -4.9750 1.96675
24 -4.9457 1.86475
25 -4.9269 1.77652
26 -4.9038 1.64464
27 -4.8960 1.59396
28 -4.8745 1.44231
29 -4.8628 1.35273
30 -4.8499 1.24918
31 -4.8473 1.22854
32 -4.8336 1.11477
33 -4.8114 0.92652
34 -4.7983 0.81682
35 -4.7902 0.75085
36 -4.7813 0.67909
37 -4.7639 0.54521
38 -4.7554 0.48321
39 -4.7263 0.29521
40 -4.7159 0.23765
41 -4.6939 0.13317
42 -4.6732 0.05760
43 -4.6399 -0.02313
44 -4.6276 -0.04148
45 -4.5923 -0.06837
46 -4.5683 -0.07058
47 -4.5561 -0.06848
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6775 2.00000
2 -16.3130 2.00000
3 -16.3009 2.00000
4 -16.2447 2.00000
5 -12.5468 2.00000
6 -12.1224 2.00000
7 -11.7670 2.00000
8 -11.7194 2.00000
9 -11.6893 2.00000
10 -11.5416 2.00000
11 -7.2466 2.00000
12 -6.9091 2.00000
13 -5.4493 2.00008
14 -5.4336 2.00013
15 -5.3785 2.00057
16 -5.2369 2.01206
17 -5.1772 2.02996
18 -5.1329 2.04944
19 -5.1077 2.06059
20 -5.0812 2.06911
21 -5.0565 2.07032
22 -5.0197 2.04991
23 -4.9666 1.94166
24 -4.9620 1.92634
25 -4.9225 1.75379
26 -4.9104 1.68512
27 -4.8919 1.56662
28 -4.8877 1.53791
29 -4.8623 1.34889
30 -4.8473 1.22804
31 -4.8386 1.15592
32 -4.8266 1.05517
33 -4.8200 0.99927
34 -4.7973 0.80875
35 -4.7883 0.73484
36 -4.7552 0.48202
37 -4.7465 0.42180
38 -4.7326 0.33267
39 -4.7236 0.27961
40 -4.6978 0.14989
41 -4.6934 0.13128
42 -4.6794 0.07789
43 -4.6621 0.02523
44 -4.6150 -0.05509
45 -4.5898 -0.06907
46 -4.5841 -0.07025
47 -4.5484 -0.06637
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6774 2.00000
2 -16.3129 2.00000
3 -16.3008 2.00000
4 -16.2447 2.00000
5 -12.5468 2.00000
6 -12.1224 2.00000
7 -11.7670 2.00000
8 -11.7194 2.00000
9 -11.6893 2.00000
10 -11.5416 2.00000
11 -7.2466 2.00000
12 -6.9091 2.00000
13 -5.4757 2.00004
14 -5.4403 2.00010
15 -5.3649 2.00080
16 -5.2069 2.01965
17 -5.1448 2.04394
18 -5.1113 2.05911
19 -5.1024 2.06266
20 -5.0815 2.06904
21 -5.0614 2.07081
22 -5.0262 2.05609
23 -4.9928 2.00913
24 -4.9593 1.91723
25 -4.9282 1.78316
26 -4.9223 1.75271
27 -4.8915 1.56376
28 -4.8755 1.44986
29 -4.8656 1.37485
30 -4.8600 1.33062
31 -4.8435 1.19705
32 -4.8304 1.08757
33 -4.8221 1.01697
34 -4.8011 0.84083
35 -4.7906 0.75381
36 -4.7728 0.61264
37 -4.7586 0.50614
38 -4.7349 0.34666
39 -4.7187 0.25270
40 -4.7134 0.22423
41 -4.7052 0.18388
42 -4.6741 0.06030
43 -4.6543 0.00585
44 -4.6176 -0.05273
45 -4.5918 -0.06853
46 -4.5656 -0.07027
47 -4.5508 -0.06709
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.926 16.723 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.723 20.084 -0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.343 0.004 0.001 -10.183 0.007 0.002
-0.000 -0.000 0.004 -7.345 -0.002 0.007 -10.185 -0.003
-0.000 -0.000 0.001 -0.002 -7.344 0.002 -0.003 -10.184
0.000 0.000 -10.183 0.007 0.002 -13.473 0.010 0.002
0.000 0.000 0.007 -10.185 -0.003 0.010 -13.477 -0.004
-0.000 -0.000 0.002 -0.003 -10.184 0.002 -0.004 -13.475
total augmentation occupancy for first ion, spin component: 1
2.697 -0.325 -0.009 -0.012 0.022 0.000 0.001 -0.004
-0.325 0.046 0.011 0.012 -0.017 0.000 -0.000 0.001
-0.009 0.011 1.034 0.047 0.012 -0.004 -0.002 -0.002
-0.012 0.012 0.047 1.019 -0.019 -0.001 -0.006 0.001
0.022 -0.017 0.012 -0.019 1.028 -0.002 0.001 -0.005
0.000 0.000 -0.004 -0.001 -0.002 0.000 0.000 0.000
0.001 -0.000 -0.002 -0.006 0.001 0.000 0.000 -0.000
-0.004 0.001 -0.002 0.001 -0.005 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -276.24237 -94.88131 -328.80069 -36.93135 -22.66051 -8.56641
Hartree 292.43355 477.61748 278.20367 -26.68450 -18.00596 2.09587
E(xc) -193.02305 -192.98541 -193.19361 0.00722 -0.07502 -0.06937
Local -652.78674 -1014.90488 -569.47665 67.87263 42.49687 13.31813
n-local 173.14955 167.52751 163.37378 -1.86463 -1.02223 -3.03788
augment -34.99678 -33.62495 -32.39295 0.39719 0.31182 0.82950
Kinetic 664.75608 664.60188 661.06871 -3.30146 0.61054 -3.06226
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.2404587 -21.1803890 -15.7484485 -0.5049071 1.6555030 1.5075746
in kB -15.7550840 -15.7105274 -11.6813922 -0.3745142 1.2279673 1.1182416
external PRESSURE = -14.3823345 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.113E+02 -.228E+01 -.142E+01 -.115E+02 0.263E+01 0.173E+01 0.341E+00 -.441E+00 -.447E+00 0.120E-01 -.360E-02 -.123E-01
0.128E+02 0.172E+00 -.993E+01 -.132E+02 0.583E-01 0.996E+01 0.447E+00 -.132E+00 -.823E-01 0.137E-01 0.692E-03 -.925E-02
-.302E+02 -.763E+01 0.343E+01 0.301E+02 0.781E+01 -.363E+01 0.132E+00 -.113E+00 0.278E+00 -.358E-01 -.141E-01 -.776E-02
-.908E+00 0.294E+01 -.117E+02 0.736E+00 -.250E+01 0.126E+02 -.807E-02 -.507E+00 -.120E+01 0.173E-01 0.188E-01 0.721E-02
-.671E+01 0.132E+02 0.738E+00 0.443E+01 -.153E+02 0.220E+01 0.235E+01 0.215E+01 -.279E+01 0.149E-01 0.373E-01 -.173E-01
-.702E+01 -.207E+01 -.969E+01 0.709E+01 0.240E+01 0.986E+01 -.500E-01 -.518E+00 -.267E+00 -.126E-01 0.102E-01 -.643E-02
-.124E+02 0.480E+01 -.888E+01 0.130E+02 -.538E+01 0.910E+01 -.110E+01 0.890E+00 -.348E+00 0.184E-01 0.275E-03 0.959E-02
0.118E+02 0.305E+01 0.149E+01 -.114E+02 -.298E+01 -.187E+01 -.468E+00 -.418E-01 0.531E+00 -.179E-01 0.103E-01 -.496E-02
0.295E+02 -.114E+02 0.116E+02 -.328E+02 0.121E+02 -.112E+02 0.317E+01 -.593E+00 -.435E+00 0.296E-01 -.490E-01 0.693E-02
-.829E+00 0.951E+01 0.125E+02 0.140E+01 -.926E+01 -.125E+02 -.801E+00 -.286E+00 0.310E-01 0.383E-01 0.194E-02 -.725E-02
-.100E+02 0.629E+01 0.618E+01 0.121E+02 -.801E+01 -.632E+01 -.219E+01 0.187E+01 0.223E+00 0.133E-01 -.259E-01 0.774E-02
-.303E+01 -.132E+01 0.227E+01 0.295E+01 0.131E+01 -.219E+01 -.625E-02 0.121E-01 -.901E-02 -.559E-02 -.528E-02 0.564E-02
-.195E+02 -.408E+01 0.100E+02 0.214E+02 0.509E+01 -.112E+02 -.228E+01 -.113E+01 0.112E+01 0.169E-02 0.127E-01 -.184E-02
0.370E+01 -.760E+00 -.267E+01 -.362E+01 0.655E+00 0.260E+01 -.985E-02 0.168E-01 -.309E-01 -.188E-02 -.276E-03 -.227E-02
-.209E+01 -.111E+01 0.123E+01 0.199E+01 0.122E+01 -.112E+01 -.651E-02 0.478E-01 0.102E+00 0.381E-02 -.538E-02 0.427E-02
-.629E+01 -.407E+01 0.276E+01 0.634E+01 0.397E+01 -.276E+01 -.180E-01 0.914E-01 -.424E-02 -.410E-02 -.141E-01 0.250E-02
-.397E+01 -.202E+01 -.377E+01 0.406E+01 0.191E+01 0.380E+01 0.139E-02 -.488E-01 0.530E-01 0.242E-02 -.354E-02 -.903E-02
0.260E+01 0.233E+00 -.292E+01 -.265E+01 -.281E+00 0.285E+01 -.156E-01 0.166E-01 -.125E-01 -.157E-02 0.727E-03 -.304E-02
0.714E+01 -.126E+00 0.159E+01 -.711E+01 0.511E-01 -.156E+01 -.147E-01 -.139E-01 0.347E-02 0.130E-01 0.118E-01 -.530E-02
0.516E+01 -.757E+00 -.179E+01 -.495E+01 0.874E+00 0.180E+01 0.446E-01 -.211E-01 0.361E-01 -.492E-02 0.345E-02 -.543E-02
-.799E+00 -.194E+01 0.108E+01 0.743E+00 0.180E+01 -.114E+01 -.127E-01 -.611E-01 0.167E-01 -.906E-02 0.591E-03 -.140E-02
0.296E+01 -.137E+01 0.382E+01 -.293E+01 0.129E+01 -.359E+01 0.300E-02 -.136E-01 0.246E-01 -.341E-02 0.416E-02 0.401E-02
0.235E+01 -.268E+01 -.388E+01 -.236E+01 0.245E+01 0.390E+01 0.435E-01 0.248E-01 0.156E-01 0.837E-03 -.358E-02 -.453E-03
0.468E+01 0.505E+00 -.291E+01 -.458E+01 -.467E+00 0.280E+01 -.207E-01 -.370E-01 0.967E-02 -.211E-02 -.968E-03 -.238E-02
0.762E+01 0.199E+01 0.349E+00 -.740E+01 -.194E+01 -.377E+00 0.213E-01 0.346E-01 -.827E-01 0.117E-02 -.416E-02 -.258E-02
-.176E+00 0.184E+01 -.139E+01 0.484E+00 -.175E+01 0.133E+01 0.439E-01 0.100E+00 -.254E-01 -.848E-03 0.497E-03 -.184E-02
-.250E+01 -.135E+01 -.352E+01 0.238E+01 0.145E+01 0.345E+01 -.175E-01 -.224E-01 0.230E-01 -.416E-02 -.710E-02 -.700E-02
0.710E+01 -.218E+01 0.530E+01 -.694E+01 0.221E+01 -.524E+01 0.408E-01 -.550E-01 0.268E-01 -.853E-03 -.166E-02 0.233E-02
-.207E+01 0.144E+01 0.332E+01 0.220E+01 -.143E+01 -.326E+01 -.134E-01 -.322E-01 0.632E-02 -.455E-02 0.671E-02 0.390E-02
-----------------------------------------------------------------------------------------------
0.324E+00 -.117E+01 0.328E+01 0.400E-14 0.622E-14 0.115E-13 -.390E+00 0.118E+01 -.323E+01 0.711E-01 -.186E-01 -.537E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.51302 12.00752 6.29775 0.104485 -0.094860 -0.146100
14.73508 7.31492 9.87763 0.054311 0.098841 -0.060858
6.45775 5.45480 5.38267 0.010561 0.055050 0.074736
1.41154 3.58924 10.31813 -0.162919 -0.045818 -0.311469
3.98435 1.03823 5.48380 0.091768 0.048327 0.131310
7.82171 2.63614 10.45302 0.007444 -0.175307 -0.104166
3.75583 -0.09092 10.89825 -0.384959 0.305090 -0.110715
10.61462 0.08401 6.90642 -0.118888 0.040071 0.147650
0.02037 8.75934 3.79554 -0.027129 0.107082 -0.048093
2.41629 5.42179 4.50626 -0.187973 -0.033295 0.051176
1.21517 7.76697 3.66985 -0.031830 0.120308 0.096515
7.70189 7.91301 1.93240 -0.093925 0.000455 0.079288
5.26293 1.66491 4.83019 -0.364970 -0.114515 -0.009466
12.35820 11.86880 11.51268 0.065922 -0.088233 -0.108462
1.46780 9.17629 0.66761 -0.100701 0.148357 0.221238
4.46857 8.70079 4.05934 0.027631 -0.022075 -0.000713
3.91372 6.72084 8.69754 0.093294 -0.154151 0.072972
10.28205 8.64563 10.23963 -0.072223 -0.030255 -0.088853
14.38790 3.93626 5.45652 0.035880 -0.076772 0.028806
13.27841 2.92910 8.29774 0.243045 0.100273 0.041943
10.24106 4.40142 6.01103 -0.078707 -0.207998 -0.041474
12.01679 2.71412 3.24170 0.026584 -0.085103 0.254629
0.00484 10.58997 9.63976 0.030534 -0.207266 0.032922
11.61044 5.12762 10.23090 0.076355 0.000897 -0.101742
13.14459 8.59009 6.87721 0.241426 0.076089 -0.112465
7.56451 10.38471 8.51226 0.351051 0.196586 -0.087892
7.35065 7.11982 8.85559 -0.140647 0.071911 -0.055885
13.12993 -0.68742 3.31779 0.199913 -0.024289 0.088209
8.34938 1.71088 3.30774 0.104666 -0.009401 0.066957
-----------------------------------------------------------------------------------
total drift: 0.004711 -0.009716 -0.007290
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -23.4725955505 eV
energy without entropy= -23.0495896224 energy(sigma->0) = -23.33159357
d Force =-0.1113212E+01[-0.724E+00,-0.150E+01] d Energy =-0.1118411E+01 0.520E-02
d Force = 0.2770057E+02[ 0.240E+02, 0.314E+02] d Ewald = 0.2771098E+02-0.104E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.749E-01 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 101.2193
eigenvalue spectrum of G is500.0997245.0420 56.7185 56.7185 18.0791 18.0791 3.6057 6.3156 6.3156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3547693E-01 (-0.3624729E+01)
number of electron 64.0000005 magnetization
augmentation part -0.5573739 magnetization
free energy = -0.234371276470E+02 energy without entropy= -0.230123315592E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.1606396E+01 (-0.4485450E+00)
number of electron 63.9999993 magnetization
augmentation part -0.6713401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0388
0.0388
free energy = -0.250435239572E+02 energy without entropy= -0.248188179714E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.1441725E+01 (-0.1832851E+00)
number of electron 64.0000022 magnetization
augmentation part -0.2558448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0444
0.0601 0.0288
free energy = -0.236017993714E+02 energy without entropy= -0.233536052686E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.5928122E-01 (-0.1006523E+00)
number of electron 63.9999995 magnetization
augmentation part -0.6186798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1118
0.2768 0.0327 0.0259
free energy = -0.235425181473E+02 energy without entropy= -0.231098471021E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5025997E-01 (-0.4907498E-01)
number of electron 64.0000009 magnetization
augmentation part -0.8155907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1281
0.4149 0.0442 0.0266 0.0266
free energy = -0.235927781131E+02 energy without entropy= -0.231613808285E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.5968709E-01 (-0.4194294E-01)
number of electron 64.0000003 magnetization
augmentation part -0.4539703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1637
0.6070 0.1225 0.0360 0.0265 0.0265
free energy = -0.235330910229E+02 energy without entropy= -0.231251491664E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1781832E-01 (-0.1326256E-01)
number of electron 64.0000007 magnetization
augmentation part -0.5277036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1472
0.6096 0.1296 0.0543 0.0372 0.0264 0.0264
free energy = -0.235152726994E+02 energy without entropy= -0.231138473725E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1772050E-01 (-0.1590814E-01)
number of electron 63.9999996 magnetization
augmentation part -0.6006474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1420
0.5961 0.1818 0.1090 0.0366 0.0264 0.0264 0.0176
free energy = -0.235329931949E+02 energy without entropy= -0.230995896062E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.3165707E-01 (-0.1021258E-01)
number of electron 64.0000005 magnetization
augmentation part -0.5520052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1614
0.4709 0.4709 0.1417 0.1014 0.0365 0.0264 0.0264 0.0171
free energy = -0.235013361298E+02 energy without entropy= -0.230757676329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9802733E-02 (-0.1619959E-02)
number of electron 64.0000004 magnetization
augmentation part -0.5472333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2087
0.6839 0.6839 0.1839 0.1232 0.0966 0.0365 0.0264 0.0264 0.0171
free energy = -0.235111388625E+02 energy without entropy= -0.230881722049E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 11) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.7554096E-04 (-0.1062104E-02)
number of electron 64.0000004 magnetization
augmentation part -0.5529315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2352
0.8423 0.8423 0.2245 0.1376 0.1070 0.0919 0.0365 0.0264 0.0264 0.0171
free energy = -0.235112144034E+02 energy without entropy= -0.230856420741E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 12) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.4412901E-03 (-0.8554740E-03)
number of electron 64.0000004 magnetization
augmentation part -0.5496460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2726
1.0587 1.0587 0.3103 0.1745 0.1214 0.0974 0.0365 0.0264 0.0264 0.0717
0.0171
free energy = -0.235107731134E+02 energy without entropy= -0.230856343250E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.5894761E-03 (-0.4099379E-03)
number of electron 64.0000004 magnetization
augmentation part -0.5591594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3072
1.2453 1.2453 0.4229 0.2303 0.1524 0.1185 0.0956 0.0698 0.0365 0.0264
0.0264 0.0171
free energy = -0.235101836373E+02 energy without entropy= -0.230814790592E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 14) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.1171497E-03 (-0.2420979E-03)
number of electron 64.0000004 magnetization
augmentation part -0.5577737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3272
1.5856 1.1481 0.5575 0.2757 0.1674 0.1343 0.1140 0.0955 0.0695 0.0365
0.0264 0.0264 0.0171
free energy = -0.235103007870E+02 energy without entropy= -0.230828742622E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 15) ---------------------------------------
eigenvalue-minimisations : 705
total energy-change (2. order) : 0.1669813E-05 (-0.1611342E-03)
number of electron 64.0000004 magnetization
augmentation part -0.5602445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3407
1.8715 1.0416 0.6773 0.3175 0.2028 0.1583 0.1203 0.1094 0.0953 0.0365
0.0264 0.0264 0.0695 0.0171
free energy = -0.235102991172E+02 energy without entropy= -0.230816934607E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 16) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.9215308E-04 (-0.9471780E-04)
number of electron 64.0000004 magnetization
augmentation part -0.5581696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3509
2.0395 0.9498 0.7766 0.4150 0.2502 0.1844 0.1503 0.1205 0.1064 0.0953
0.0365 0.0264 0.0264 0.0695 0.0171
free energy = -0.235102069641E+02 energy without entropy= -0.230833688932E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2140071E-04 (-0.4371606E-04)
number of electron 64.0000004 magnetization
augmentation part -0.5565155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3679
2.2059 0.9349 0.9349 0.5451 0.2869 0.2051 0.1546 0.1296 0.1151 0.0954
0.1033 0.0695 0.0365 0.0264 0.0264 0.0171
free energy = -0.235102283648E+02 energy without entropy= -0.230834950764E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 18) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) : 0.1300279E-04 (-0.2236159E-04)
number of electron 64.0000004 magnetization
augmentation part -0.5566450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3830
2.3434 1.0254 1.0254 0.5912 0.3308 0.2420 0.1943 0.1513 0.0365 0.0264
0.0264 0.0171 0.1238 0.0695 0.1107 0.1012 0.0954
free energy = -0.235102153620E+02 energy without entropy= -0.230836005557E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 19) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) : 0.1736224E-05 (-0.7072486E-05)
number of electron 64.0000004 magnetization
augmentation part -0.5566450 magnetization
free energy = -0.235102136258E+02 energy without entropy= -0.230837925416E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8278 2 -74.0667 3 -74.0159 4 -96.2899 5 -95.7437
6 -96.1676 7 -96.0458 8 -96.4895 9 -95.4865 10 -78.9376
11 -40.6716 12 -40.5989 13 -41.0735 14 -40.5028 15 -40.1659
16 -40.5350 17 -40.5682 18 -40.7802 19 -40.9524 20 -40.4986
21 -40.6737 22 -40.7694 23 -40.8658 24 -40.6587 25 -40.5120
26 -40.3123 27 -40.8116 28 -40.5258 29 -40.2896
E-fermi : -4.8160 XC(G=0): -3.3748 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6766 2.00000
2 -16.3079 2.00000
3 -16.2958 2.00000
4 -16.2432 2.00000
5 -12.5854 2.00000
6 -12.1504 2.00000
7 -11.7674 2.00000
8 -11.7156 2.00000
9 -11.6861 2.00000
10 -11.5396 2.00000
11 -7.2610 2.00000
12 -6.9129 2.00000
13 -5.4652 2.00004
14 -5.4062 2.00024
15 -5.3818 2.00047
16 -5.2789 2.00509
17 -5.2249 2.01380
18 -5.1447 2.04213
19 -5.1014 2.06146
20 -5.0571 2.07080
21 -5.0284 2.06089
22 -5.0125 2.04644
23 -4.9813 1.99313
24 -4.9626 1.94187
25 -4.9128 1.72280
26 -4.9015 1.65564
27 -4.8936 1.60544
28 -4.8682 1.42599
29 -4.8600 1.36281
30 -4.8508 1.28992
31 -4.8283 1.10420
32 -4.8181 1.01768
33 -4.8039 0.89799
34 -4.7940 0.81554
35 -4.7839 0.73268
36 -4.7766 0.67351
37 -4.7464 0.44899
38 -4.7285 0.33239
39 -4.7159 0.25953
40 -4.7089 0.22224
41 -4.6946 0.15380
42 -4.6581 0.02552
43 -4.6500 0.00544
44 -4.6143 -0.05199
45 -4.5900 -0.06776
46 -4.5767 -0.07066
47 -4.5448 -0.06652
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6765 2.00000
2 -16.3079 2.00000
3 -16.2958 2.00000
4 -16.2432 2.00000
5 -12.5853 2.00000
6 -12.1504 2.00000
7 -11.7674 2.00000
8 -11.7156 2.00000
9 -11.6861 2.00000
10 -11.5397 2.00000
11 -7.2610 2.00000
12 -6.9129 2.00000
13 -5.4975 2.00002
14 -5.4087 2.00023
15 -5.3537 2.00096
16 -5.2566 2.00786
17 -5.2193 2.01515
18 -5.1088 2.05843
19 -5.0953 2.06377
20 -5.0844 2.06732
21 -5.0663 2.07070
22 -4.9979 2.02601
23 -4.9729 1.97205
24 -4.9392 1.85426
25 -4.9248 1.78696
26 -4.8983 1.63570
27 -4.8938 1.60660
28 -4.8711 1.44737
29 -4.8580 1.34679
30 -4.8468 1.25771
31 -4.8414 1.21351
32 -4.8275 1.09752
33 -4.8095 0.94489
34 -4.7948 0.82224
35 -4.7899 0.78130
36 -4.7742 0.65525
37 -4.7545 0.50616
38 -4.7537 0.50053
39 -4.7257 0.31543
40 -4.7102 0.22904
41 -4.6878 0.12496
42 -4.6678 0.05318
43 -4.6392 -0.01705
44 -4.6243 -0.04050
45 -4.5877 -0.06853
46 -4.5668 -0.07078
47 -4.5509 -0.06821
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6765 2.00000
2 -16.3079 2.00000
3 -16.2958 2.00000
4 -16.2432 2.00000
5 -12.5853 2.00000
6 -12.1504 2.00000
7 -11.7674 2.00000
8 -11.7157 2.00000
9 -11.6861 2.00000
10 -11.5396 2.00000
11 -7.2610 2.00000
12 -6.9128 2.00000
13 -5.4583 2.00005
14 -5.4452 2.00008
15 -5.3809 2.00048
16 -5.2493 2.00900
17 -5.1778 2.02817
18 -5.1363 2.04596
19 -5.1134 2.05644
20 -5.0791 2.06868
21 -5.0434 2.06826
22 -5.0130 2.04705
23 -4.9646 1.94813
24 -4.9556 1.91841
25 -4.9208 1.76627
26 -4.9092 1.70192
27 -4.8898 1.58025
28 -4.8824 1.52943
29 -4.8601 1.36341
30 -4.8421 1.21900
31 -4.8382 1.18717
32 -4.8197 1.03117
33 -4.8150 0.99204
34 -4.7919 0.79811
35 -4.7839 0.73227
36 -4.7542 0.50351
37 -4.7437 0.43046
38 -4.7311 0.34859
39 -4.7170 0.26543
40 -4.6929 0.14623
41 -4.6864 0.11933
42 -4.6769 0.08350
43 -4.6575 0.02390
44 -4.6097 -0.05621
45 -4.5879 -0.06847
46 -4.5781 -0.07051
47 -4.5479 -0.06742
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6764 2.00000
2 -16.3079 2.00000
3 -16.2957 2.00000
4 -16.2432 2.00000
5 -12.5853 2.00000
6 -12.1504 2.00000
7 -11.7674 2.00000
8 -11.7157 2.00000
9 -11.6861 2.00000
10 -11.5397 2.00000
11 -7.2609 2.00000
12 -6.9128 2.00000
13 -5.4834 2.00003
14 -5.4503 2.00007
15 -5.3682 2.00067
16 -5.2241 2.01399
17 -5.1512 2.03921
18 -5.1117 2.05719
19 -5.0994 2.06226
20 -5.0763 2.06928
21 -5.0638 2.07085
22 -5.0223 2.05617
23 -4.9841 1.99942
24 -4.9573 1.92449
25 -4.9228 1.77677
26 -4.9170 1.74579
27 -4.8877 1.56564
28 -4.8719 1.45342
29 -4.8607 1.36802
30 -4.8564 1.33422
31 -4.8417 1.21593
32 -4.8236 1.06474
33 -4.8175 1.01252
34 -4.7965 0.83639
35 -4.7837 0.73115
36 -4.7697 0.62017
37 -4.7551 0.51015
38 -4.7316 0.35181
39 -4.7105 0.23042
40 -4.7074 0.21437
41 -4.6969 0.16413
42 -4.6751 0.07727
43 -4.6514 0.00871
44 -4.6186 -0.04744
45 -4.5878 -0.06848
46 -4.5646 -0.07061
47 -4.5470 -0.06717
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.926 16.723 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.723 20.084 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.343 0.004 0.001 -10.183 0.007 0.001
0.000 0.000 0.004 -7.345 -0.001 0.007 -10.185 -0.002
-0.000 -0.000 0.001 -0.001 -7.344 0.001 -0.002 -10.184
0.000 0.000 -10.183 0.007 0.001 -13.473 0.010 0.002
0.000 0.000 0.007 -10.185 -0.002 0.010 -13.477 -0.003
-0.000 -0.000 0.001 -0.002 -10.184 0.002 -0.003 -13.475
total augmentation occupancy for first ion, spin component: 1
2.697 -0.325 -0.008 -0.009 0.022 0.000 0.001 -0.004
-0.325 0.046 0.010 0.008 -0.015 0.000 -0.000 0.001
-0.008 0.010 1.028 0.045 0.011 -0.004 -0.001 -0.002
-0.009 0.008 0.045 1.018 -0.016 -0.001 -0.006 0.001
0.022 -0.015 0.011 -0.016 1.025 -0.002 0.001 -0.004
0.000 0.000 -0.004 -0.001 -0.002 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.006 0.001 0.000 0.000 -0.000
-0.004 0.001 -0.002 0.001 -0.004 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -275.43515 -92.05705 -329.87526 -37.04619 -24.50277 -9.56471
Hartree 293.80050 480.73083 277.67525 -27.14134 -19.75226 1.14084
E(xc) -193.05981 -193.00914 -193.22335 0.00912 -0.06831 -0.06084
Local -654.77490 -1021.05286 -567.57210 68.50798 45.75981 15.17039
n-local 173.24129 167.68841 163.17662 -1.81530 -0.96594 -3.12035
augment -34.99254 -33.63613 -32.30804 0.37788 0.29073 0.84608
Kinetic 665.15169 664.93314 661.31586 -3.35347 0.79444 -3.03913
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5996245 -20.9335189 -15.3417218 -0.4613183 1.5557047 1.3722863
in kB -15.2797460 -15.5274118 -11.3797032 -0.3421823 1.1539420 1.0178917
external PRESSURE = -14.0622870 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.108E+02 -.225E+01 -.978E+00 -.110E+02 0.259E+01 0.114E+01 0.257E+00 -.436E+00 -.252E+00 -.148E-01 -.884E-03 0.711E-02
0.128E+02 0.997E+00 -.104E+02 -.132E+02 -.844E+00 0.106E+02 0.444E+00 0.163E-01 -.196E+00 -.123E-01 -.116E-02 -.855E-02
-.299E+02 -.784E+01 0.369E+01 0.297E+02 0.803E+01 -.390E+01 0.174E+00 -.160E+00 0.268E+00 0.179E-01 0.289E-02 0.594E-02
-.801E+00 0.263E+01 -.121E+02 0.705E+00 -.218E+01 0.130E+02 -.487E-01 -.507E+00 -.121E+01 -.195E-01 0.186E-01 -.758E-02
-.600E+01 0.135E+02 0.108E+01 0.368E+01 -.155E+02 0.159E+01 0.232E+01 0.207E+01 -.250E+01 -.925E-02 -.215E-02 -.277E-02
-.727E+01 -.215E+01 -.987E+01 0.738E+01 0.254E+01 0.100E+02 -.154E+00 -.604E+00 -.260E+00 0.128E-01 0.607E-02 -.102E-01
-.125E+02 0.463E+01 -.937E+01 0.131E+02 -.520E+01 0.959E+01 -.100E+01 0.871E+00 -.323E+00 -.816E-02 -.555E-02 -.404E-02
0.123E+02 0.303E+01 0.165E+01 -.121E+02 -.299E+01 -.199E+01 -.207E+00 0.901E-02 0.470E+00 0.912E-02 0.595E-02 -.507E-02
0.297E+02 -.122E+02 0.118E+02 -.328E+02 0.130E+02 -.113E+02 0.315E+01 -.695E+00 -.538E+00 -.920E-02 -.871E-03 0.809E-02
-.111E+01 0.974E+01 0.126E+02 0.180E+01 -.948E+01 -.126E+02 -.888E+00 -.327E+00 0.498E-01 -.281E-01 0.451E-02 0.750E-02
-.985E+01 0.633E+01 0.635E+01 0.121E+02 -.817E+01 -.649E+01 -.220E+01 0.192E+01 0.227E+00 -.247E-02 -.345E-03 0.154E-02
-.304E+01 -.133E+01 0.227E+01 0.295E+01 0.131E+01 -.218E+01 -.620E-02 0.119E-01 -.882E-02 0.154E-02 -.409E-03 0.151E-02
-.196E+02 -.410E+01 0.995E+01 0.217E+02 0.520E+01 -.111E+02 -.235E+01 -.116E+01 0.112E+01 -.141E-02 -.633E-03 0.907E-03
0.374E+01 -.814E+00 -.298E+01 -.368E+01 0.704E+00 0.288E+01 -.108E-01 0.157E-01 -.331E-01 0.163E-02 0.581E-03 0.161E-02
-.206E+01 -.106E+01 0.107E+01 0.197E+01 0.117E+01 -.933E+00 -.471E-02 0.488E-01 0.102E+00 -.484E-02 -.408E-02 -.564E-03
-.638E+01 -.398E+01 0.275E+01 0.642E+01 0.388E+01 -.274E+01 -.205E-01 0.928E-01 -.416E-02 -.902E-03 -.378E-03 0.115E-02
-.396E+01 -.195E+01 -.378E+01 0.407E+01 0.185E+01 0.380E+01 0.289E-02 -.483E-01 0.527E-01 -.287E-02 -.460E-04 -.519E-03
0.263E+01 0.371E+00 -.297E+01 -.269E+01 -.389E+00 0.290E+01 -.156E-01 0.198E-01 -.129E-01 0.271E-02 -.354E-02 -.156E-02
0.729E+01 0.806E-02 0.156E+01 -.720E+01 -.480E-01 -.157E+01 -.112E-01 -.112E-01 0.332E-03 -.431E-02 0.425E-03 0.138E-02
0.508E+01 -.885E+00 -.178E+01 -.492E+01 0.101E+01 0.183E+01 0.392E-01 -.213E-01 0.381E-01 -.337E-03 0.364E-02 -.419E-02
-.855E+00 -.202E+01 0.107E+01 0.784E+00 0.186E+01 -.114E+01 -.120E-01 -.617E-01 0.153E-01 0.489E-02 0.656E-03 0.107E-02
0.291E+01 -.141E+01 0.397E+01 -.289E+01 0.133E+01 -.373E+01 0.237E-02 -.158E-01 0.279E-01 0.229E-02 0.261E-02 0.320E-02
0.232E+01 -.276E+01 -.418E+01 -.234E+01 0.251E+01 0.417E+01 0.429E-01 0.204E-01 0.135E-01 -.277E-02 -.429E-02 -.952E-03
0.470E+01 0.350E+00 -.301E+01 -.458E+01 -.360E+00 0.288E+01 -.170E-01 -.406E-01 0.766E-02 0.380E-02 0.287E-02 -.143E-02
0.764E+01 0.204E+01 0.727E+00 -.744E+01 -.200E+01 -.693E+00 0.145E-01 0.347E-01 -.736E-01 0.120E-02 -.370E-02 -.125E-02
-.318E+00 0.181E+01 -.129E+01 0.590E+00 -.174E+01 0.126E+01 0.381E-01 0.968E-01 -.212E-01 0.294E-02 -.112E-02 -.387E-02
-.256E+01 -.127E+01 -.351E+01 0.242E+01 0.138E+01 0.344E+01 -.196E-01 -.191E-01 0.226E-01 0.214E-02 -.102E-02 -.191E-02
0.686E+01 -.199E+01 0.534E+01 -.675E+01 0.206E+01 -.527E+01 0.312E-01 -.466E-01 0.292E-01 0.128E-02 0.401E-04 0.138E-02
-.213E+01 0.150E+01 0.342E+01 0.224E+01 -.147E+01 -.336E+01 -.144E-01 -.325E-01 0.637E-02 0.390E-02 0.162E-03 0.272E-02
-----------------------------------------------------------------------------------------------
0.521E+00 -.107E+01 0.298E+01 -.151E-13 0.178E-14 -.222E-14 -.466E+00 0.104E+01 -.297E+01 -.531E-01 0.188E-01 -.929E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.51458 12.00450 6.36594 0.072416 -0.099586 -0.082939
14.73203 7.35615 9.85931 0.044930 0.168886 -0.100464
6.48056 5.43176 5.37269 0.028911 0.035901 0.071639
1.39468 3.59925 10.28352 -0.164005 -0.046906 -0.309494
3.99384 1.04156 5.47161 -0.014762 -0.006092 0.169876
7.78147 2.60239 10.44094 -0.029274 -0.205118 -0.098260
3.74773 -0.10644 10.86675 -0.358371 0.298078 -0.108910
10.65565 0.09662 6.90720 -0.025722 0.058679 0.124650
0.04354 8.75769 3.79209 0.006672 0.109165 -0.101151
2.40647 5.42380 4.51171 -0.219126 -0.053443 0.056472
1.22243 7.75523 3.66560 0.003882 0.074899 0.087347
7.70140 7.91204 1.93402 -0.091180 -0.001098 0.078127
5.27109 1.66356 4.83989 -0.232786 -0.051910 -0.052950
12.35879 11.83654 11.45788 0.056303 -0.093538 -0.128802
1.48291 9.19664 0.65555 -0.091285 0.154107 0.233717
4.45174 8.71052 4.06180 0.015943 -0.004010 -0.002123
3.93371 6.72504 8.70002 0.112008 -0.148232 0.072302
10.27672 8.65466 10.23424 -0.071320 -0.001371 -0.089689
14.41580 3.94396 5.45700 0.071279 -0.050183 -0.010708
13.23945 2.91513 8.32444 0.198754 0.104058 0.085004
10.23993 4.38505 5.99237 -0.078762 -0.212757 -0.053830
12.01538 2.70712 3.28082 0.026660 -0.099076 0.266783
0.00706 10.58134 9.61624 0.022980 -0.234383 0.000997
11.61999 5.07443 10.19131 0.100480 -0.046827 -0.124191
13.13744 8.63157 6.93718 0.218846 0.075086 -0.040674
7.55750 10.37385 8.52168 0.312626 0.167574 -0.057849
7.33553 7.13478 8.85945 -0.158302 0.093709 -0.055417
13.11152 -0.65531 3.34819 0.144257 0.020351 0.105106
8.35045 1.73545 3.32753 0.097946 -0.005961 0.065433
-----------------------------------------------------------------------------------
total drift: 0.001568 -0.016230 0.003381
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -23.5102136258 eV
energy without entropy= -23.0837925416 energy(sigma->0) = -23.36807326
d Force = 0.3766655E-01[ 0.561E-01, 0.192E-01] d Energy = 0.3761808E-01 0.485E-04
d Force =-0.2557503E+01[-0.269E+01,-0.242E+01] d Ewald =-0.2556923E+01-0.580E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.680E-01 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 147.7032
eigenvalue spectrum of G is823.7885439.5768 64.4608 49.7578 49.7578 16.2749 16.2749 3.5487 6.7960 6.7960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4230329E-02 (-0.9661407E-01)
number of electron 64.0000008 magnetization
augmentation part -0.5564343 magnetization
free energy = -0.235144456908E+02 energy without entropy= -0.230870654338E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7651859E-01 (-0.2251887E-01)
number of electron 64.0000014 magnetization
augmentation part -0.5513990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0230
0.0230
free energy = -0.235909642836E+02 energy without entropy= -0.232189531827E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) : 0.8673475E-01 (-0.2216868E-01)
number of electron 64.0000007 magnetization
augmentation part -0.5373370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0385
0.0551 0.0220
free energy = -0.235042295311E+02 energy without entropy= -0.230814280037E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1537356E-01 (-0.3967358E-02)
number of electron 64.0000008 magnetization
augmentation part -0.5775322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0984
0.2522 0.0243 0.0186
free energy = -0.235196030882E+02 energy without entropy= -0.230907291724E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2454576E-02 (-0.3396132E-02)
number of electron 64.0000005 magnetization
augmentation part -0.6035835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1004
0.3269 0.0333 0.0235 0.0180
free energy = -0.235171485121E+02 energy without entropy= -0.230777544727E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) : 0.1906106E-03 (-0.2524979E-02)
number of electron 64.0000011 magnetization
augmentation part -0.5250701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1223
0.4567 0.0911 0.0250 0.0176 0.0210
free energy = -0.235169579016E+02 energy without entropy= -0.231023169467E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3754087E-02 (-0.2938097E-02)
number of electron 64.0000005 magnetization
augmentation part -0.5218363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1457
0.6352 0.1463 0.0317 0.0242 0.0194 0.0174
free energy = -0.235207119883E+02 energy without entropy= -0.230945406754E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.6198593E-02 (-0.1483163E-02)
number of electron 64.0000008 magnetization
augmentation part -0.5587270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1581
0.6307 0.2536 0.1295 0.0317 0.0242 0.0195 0.0174
free energy = -0.235145133955E+02 energy without entropy= -0.230871545481E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1647975E-02 (-0.1826735E-03)
number of electron 64.0000008 magnetization
augmentation part -0.5560234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1629
0.5491 0.4292 0.1346 0.0974 0.0317 0.0242 0.0195 0.0174
free energy = -0.235161613702E+02 energy without entropy= -0.230888061918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5595266E-04 (-0.1054249E-03)
number of electron 64.0000008 magnetization
augmentation part -0.5580002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1815
0.5701 0.5701 0.1914 0.1332 0.0757 0.0317 0.0242 0.0174 0.0195
free energy = -0.235162173228E+02 energy without entropy= -0.230886177259E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3836316E-04 (-0.6212195E-04)
number of electron 64.0000008 magnetization
augmentation part -0.5555085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2261
0.7633 0.7633 0.3099 0.1372 0.1240 0.0708 0.0317 0.0242 0.0174 0.0195
free energy = -0.235161789597E+02 energy without entropy= -0.230898265940E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1351766E-04 (-0.3552332E-04)
number of electron 64.0000008 magnetization
augmentation part -0.5572568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2837
1.0718 1.0718 0.3924 0.1807 0.1357 0.1060 0.0699 0.0317 0.0242 0.0174
0.0195
free energy = -0.235161654420E+02 energy without entropy= -0.230886585502E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.6825843E-05 (-0.1841224E-04)
number of electron 64.0000008 magnetization
augmentation part -0.5560589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3056
1.2319 1.2319 0.4154 0.2496 0.1420 0.1321 0.1021 0.0317 0.0174 0.0195
0.0242 0.0697
free energy = -0.235161586162E+02 energy without entropy= -0.230896338200E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 14) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.1360293E-04 (-0.7623472E-05)
number of electron 64.0000008 magnetization
augmentation part -0.5560882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3197
1.6281 1.0201 0.3976 0.3976 0.1675 0.1537 0.1286 0.0317 0.0174 0.0195
0.0242 0.1000 0.0697
free energy = -0.235161450132E+02 energy without entropy= -0.230890233709E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 15) ---------------------------------------
eigenvalue-minimisations : 274
total energy-change (2. order) :-0.2468422E-05 (-0.2108661E-05)
number of electron 64.0000008 magnetization
augmentation part -0.5560882 magnetization
free energy = -0.235161474816E+02 energy without entropy= -0.230891925879E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8288 2 -74.0665 3 -74.0153 4 -96.2912 5 -95.7460
6 -96.1665 7 -96.0469 8 -96.4887 9 -95.4869 10 -78.9387
11 -40.6674 12 -40.5984 13 -41.0819 14 -40.5025 15 -40.1589
16 -40.5334 17 -40.5682 18 -40.7786 19 -40.9519 20 -40.4914
21 -40.6738 22 -40.7714 23 -40.8687 24 -40.6583 25 -40.5152
26 -40.3111 27 -40.8119 28 -40.5253 29 -40.2890
E-fermi : -4.8155 XC(G=0): -3.3748 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6769 2.00000
2 -16.3073 2.00000
3 -16.2951 2.00000
4 -16.2434 2.00000
5 -12.5916 2.00000
6 -12.1487 2.00000
7 -11.7657 2.00000
8 -11.7144 2.00000
9 -11.6853 2.00000
10 -11.5418 2.00000
11 -7.2645 2.00000
12 -6.9118 2.00000
13 -5.4628 2.00005
14 -5.4082 2.00023
15 -5.3814 2.00047
16 -5.2786 2.00508
17 -5.2269 2.01324
18 -5.1459 2.04139
19 -5.1017 2.06118
20 -5.0583 2.07088
21 -5.0274 2.06047
22 -5.0119 2.04629
23 -4.9810 1.99340
24 -4.9620 1.94137
25 -4.9125 1.72341
26 -4.9014 1.65774
27 -4.8933 1.60655
28 -4.8678 1.42635
29 -4.8603 1.36833
30 -4.8504 1.29036
31 -4.8278 1.10366
32 -4.8172 1.01382
33 -4.8035 0.89807
34 -4.7935 0.81505
35 -4.7833 0.73075
36 -4.7756 0.66946
37 -4.7463 0.45094
38 -4.7283 0.33368
39 -4.7156 0.26012
40 -4.7090 0.22487
41 -4.6937 0.15166
42 -4.6578 0.02589
43 -4.6495 0.00538
44 -4.6146 -0.05122
45 -4.5899 -0.06764
46 -4.5750 -0.07076
47 -4.5439 -0.06637
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6768 2.00000
2 -16.3073 2.00000
3 -16.2951 2.00000
4 -16.2434 2.00000
5 -12.5916 2.00000
6 -12.1487 2.00000
7 -11.7657 2.00000
8 -11.7144 2.00000
9 -11.6853 2.00000
10 -11.5418 2.00000
11 -7.2645 2.00000
12 -6.9117 2.00000
13 -5.4957 2.00002
14 -5.4097 2.00022
15 -5.3537 2.00095
16 -5.2560 2.00789
17 -5.2216 2.01448
18 -5.1091 2.05811
19 -5.0957 2.06348
20 -5.0840 2.06729
21 -5.0667 2.07063
22 -4.9983 2.02751
23 -4.9731 1.97387
24 -4.9391 1.85591
25 -4.9239 1.78459
26 -4.8982 1.63761
27 -4.8930 1.60424
28 -4.8708 1.44824
29 -4.8579 1.35011
30 -4.8464 1.25792
31 -4.8399 1.20474
32 -4.8274 1.10050
33 -4.8091 0.94557
34 -4.7948 0.82525
35 -4.7899 0.78490
36 -4.7729 0.64814
37 -4.7541 0.50614
38 -4.7535 0.50178
39 -4.7259 0.31967
40 -4.7096 0.22821
41 -4.6867 0.12244
42 -4.6670 0.05230
43 -4.6397 -0.01519
44 -4.6239 -0.04040
45 -4.5864 -0.06879
46 -4.5664 -0.07078
47 -4.5499 -0.06805
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6768 2.00000
2 -16.3073 2.00000
3 -16.2951 2.00000
4 -16.2434 2.00000
5 -12.5916 2.00000
6 -12.1487 2.00000
7 -11.7657 2.00000
8 -11.7145 2.00000
9 -11.6853 2.00000
10 -11.5418 2.00000
11 -7.2645 2.00000
12 -6.9117 2.00000
13 -5.4566 2.00006
14 -5.4457 2.00008
15 -5.3806 2.00048
16 -5.2509 2.00866
17 -5.1785 2.02772
18 -5.1375 2.04522
19 -5.1148 2.05563
20 -5.0792 2.06855
21 -5.0425 2.06810
22 -5.0117 2.04607
23 -4.9649 1.95029
24 -4.9550 1.91778
25 -4.9206 1.76754
26 -4.9089 1.70257
27 -4.8894 1.58067
28 -4.8818 1.52825
29 -4.8598 1.36488
30 -4.8414 1.21652
31 -4.8381 1.18943
32 -4.8196 1.03485
33 -4.8144 0.99022
34 -4.7909 0.79361
35 -4.7830 0.72891
36 -4.7544 0.50832
37 -4.7436 0.43274
38 -4.7307 0.34868
39 -4.7160 0.26219
40 -4.6930 0.14890
41 -4.6857 0.11841
42 -4.6760 0.08178
43 -4.6572 0.02428
44 -4.6090 -0.05637
45 -4.5884 -0.06815
46 -4.5780 -0.07047
47 -4.5479 -0.06753
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6767 2.00000
2 -16.3073 2.00000
3 -16.2951 2.00000
4 -16.2434 2.00000
5 -12.5915 2.00000
6 -12.1487 2.00000
7 -11.7657 2.00000
8 -11.7144 2.00000
9 -11.6853 2.00000
10 -11.5418 2.00000
11 -7.2644 2.00000
12 -6.9117 2.00000
13 -5.4818 2.00003
14 -5.4512 2.00007
15 -5.3673 2.00067
16 -5.2265 2.01333
17 -5.1516 2.03881
18 -5.1127 2.05657
19 -5.0991 2.06219
20 -5.0771 2.06902
21 -5.0644 2.07080
22 -5.0209 2.05535
23 -4.9841 2.00042
24 -4.9573 1.92586
25 -4.9224 1.77691
26 -4.9165 1.74573
27 -4.8873 1.56608
28 -4.8716 1.45482
29 -4.8592 1.36027
30 -4.8556 1.33181
31 -4.8413 1.21648
32 -4.8237 1.06894
33 -4.8170 1.01221
34 -4.7961 0.83622
35 -4.7824 0.72395
36 -4.7697 0.62302
37 -4.7552 0.51418
38 -4.7314 0.35339
39 -4.7104 0.23218
40 -4.7069 0.21407
41 -4.6954 0.15944
42 -4.6750 0.07831
43 -4.6512 0.00915
44 -4.6193 -0.04613
45 -4.5865 -0.06874
46 -4.5648 -0.07067
47 -4.5468 -0.06724
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.926 16.723 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.723 20.084 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.343 0.004 0.001 -10.183 0.007 0.001
0.000 0.000 0.004 -7.345 -0.001 0.007 -10.185 -0.002
-0.000 -0.000 0.001 -0.001 -7.344 0.001 -0.002 -10.184
0.000 0.000 -10.183 0.007 0.001 -13.474 0.010 0.002
0.000 0.000 0.007 -10.185 -0.002 0.010 -13.477 -0.003
-0.000 -0.000 0.001 -0.002 -10.184 0.002 -0.003 -13.475
total augmentation occupancy for first ion, spin component: 1
2.696 -0.325 -0.008 -0.009 0.021 0.000 0.001 -0.004
-0.325 0.046 0.010 0.008 -0.015 0.000 -0.000 0.001
-0.008 0.010 1.027 0.044 0.010 -0.004 -0.001 -0.001
-0.009 0.008 0.044 1.018 -0.016 -0.001 -0.006 0.001
0.021 -0.015 0.010 -0.016 1.026 -0.002 0.001 -0.004
0.000 0.000 -0.004 -0.001 -0.002 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.006 0.001 0.000 0.000 -0.000
-0.004 0.001 -0.001 0.001 -0.004 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -275.63717 -91.88421 -329.80371 -37.09863 -24.80610 -9.48474
Hartree 293.62937 480.97933 277.76069 -27.22255 -19.97244 1.11845
E(xc) -193.05752 -193.00391 -193.21953 0.00864 -0.06715 -0.05906
Local -654.37760 -1021.41880 -567.68306 68.59949 46.22358 15.06749
n-local 173.19720 167.61141 163.06221 -1.76584 -0.95107 -3.11047
augment -34.99737 -33.63062 -32.29610 0.36434 0.28773 0.84462
Kinetic 665.18441 664.91847 661.39453 -3.35338 0.82884 -3.03871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5893844 -20.9590350 -15.3156984 -0.4679391 1.5433928 1.3375843
in kB -15.2721505 -15.5463383 -11.3604004 -0.3470932 1.1448097 0.9921515
external PRESSURE = -14.0596297 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.107E+02 -.227E+01 -.893E+00 -.109E+02 0.260E+01 0.105E+01 0.234E+00 -.442E+00 -.221E+00 0.487E-02 0.179E-02 -.638E-02
0.128E+02 0.104E+01 -.104E+02 -.132E+02 -.879E+00 0.105E+02 0.470E+00 0.702E-02 -.194E+00 -.117E-01 -.102E-02 0.292E-02
-.299E+02 -.788E+01 0.370E+01 0.297E+02 0.807E+01 -.391E+01 0.174E+00 -.162E+00 0.268E+00 0.486E-02 0.236E-02 0.958E-02
-.849E+00 0.272E+01 -.121E+02 0.756E+00 -.229E+01 0.130E+02 -.907E-01 -.462E+00 -.121E+01 0.248E-02 -.379E-02 0.104E-03
-.582E+01 0.136E+02 0.107E+01 0.346E+01 -.156E+02 0.153E+01 0.235E+01 0.206E+01 -.244E+01 -.374E-02 0.172E-02 0.507E-02
-.719E+01 -.216E+01 -.990E+01 0.731E+01 0.255E+01 0.101E+02 -.137E+00 -.595E+00 -.260E+00 0.769E-03 0.314E-03 -.761E-02
-.125E+02 0.456E+01 -.937E+01 0.131E+02 -.511E+01 0.958E+01 -.987E+00 0.837E+00 -.309E+00 0.450E-02 0.449E-02 -.258E-02
0.123E+02 0.305E+01 0.166E+01 -.121E+02 -.299E+01 -.203E+01 -.211E+00 0.341E-03 0.494E+00 -.243E-02 0.900E-03 0.138E-01
0.296E+02 -.122E+02 0.118E+02 -.328E+02 0.131E+02 -.114E+02 0.317E+01 -.719E+00 -.560E+00 -.272E-02 -.111E-02 -.104E-02
-.115E+01 0.975E+01 0.126E+02 0.182E+01 -.946E+01 -.126E+02 -.912E+00 -.348E+00 0.566E-01 0.539E-02 0.322E-02 -.206E-02
-.986E+01 0.631E+01 0.629E+01 0.120E+02 -.815E+01 -.642E+01 -.220E+01 0.191E+01 0.217E+00 -.212E-02 0.543E-03 -.282E-03
-.304E+01 -.133E+01 0.227E+01 0.295E+01 0.131E+01 -.218E+01 -.619E-02 0.119E-01 -.883E-02 0.128E-02 -.667E-03 -.157E-02
-.196E+02 -.408E+01 0.991E+01 0.218E+02 0.519E+01 -.111E+02 -.236E+01 -.116E+01 0.112E+01 -.305E-02 0.989E-03 0.159E-02
0.375E+01 -.808E+00 -.301E+01 -.368E+01 0.700E+00 0.291E+01 -.109E-01 0.157E-01 -.328E-01 -.127E-02 -.114E-02 -.147E-02
-.207E+01 -.108E+01 0.107E+01 0.198E+01 0.118E+01 -.930E+00 -.531E-02 0.485E-01 0.104E+00 -.704E-03 0.696E-03 -.275E-03
-.638E+01 -.397E+01 0.274E+01 0.641E+01 0.388E+01 -.274E+01 -.206E-01 0.930E-01 -.413E-02 0.144E-03 -.126E-02 -.570E-05
-.398E+01 -.195E+01 -.377E+01 0.409E+01 0.185E+01 0.379E+01 0.252E-02 -.484E-01 0.527E-01 0.176E-02 -.498E-03 0.724E-04
0.263E+01 0.377E+00 -.298E+01 -.269E+01 -.399E+00 0.290E+01 -.157E-01 0.192E-01 -.129E-01 -.386E-03 -.332E-03 -.103E-03
0.735E+01 0.646E-01 0.153E+01 -.725E+01 -.972E-01 -.156E+01 -.105E-01 -.103E-01 -.177E-02 -.823E-03 0.321E-03 0.189E-02
0.507E+01 -.913E+00 -.176E+01 -.491E+01 0.103E+01 0.182E+01 0.396E-01 -.211E-01 0.396E-01 -.220E-02 0.836E-03 -.904E-03
-.864E+00 -.202E+01 0.108E+01 0.797E+00 0.187E+01 -.115E+01 -.120E-01 -.615E-01 0.156E-01 -.290E-04 0.140E-02 0.368E-02
0.292E+01 -.141E+01 0.397E+01 -.290E+01 0.132E+01 -.373E+01 0.315E-02 -.155E-01 0.277E-01 0.115E-02 0.170E-02 0.803E-04
0.231E+01 -.278E+01 -.422E+01 -.233E+01 0.252E+01 0.420E+01 0.429E-01 0.197E-01 0.133E-01 -.436E-03 0.130E-02 0.149E-02
0.468E+01 0.317E+00 -.300E+01 -.456E+01 -.329E+00 0.287E+01 -.178E-01 -.408E-01 0.799E-02 -.275E-02 0.111E-02 -.400E-03
0.764E+01 0.207E+01 0.756E+00 -.743E+01 -.202E+01 -.719E+00 0.131E-01 0.350E-01 -.729E-01 -.156E-02 -.908E-03 -.275E-03
-.293E+00 0.182E+01 -.129E+01 0.568E+00 -.175E+01 0.125E+01 0.389E-01 0.977E-01 -.216E-01 0.189E-02 0.726E-03 0.191E-02
-.255E+01 -.127E+01 -.351E+01 0.241E+01 0.138E+01 0.343E+01 -.193E-01 -.193E-01 0.227E-01 0.260E-02 -.119E-02 0.797E-03
0.684E+01 -.198E+01 0.532E+01 -.673E+01 0.205E+01 -.525E+01 0.310E-01 -.459E-01 0.286E-01 0.115E-02 -.179E-02 -.359E-03
-.214E+01 0.150E+01 0.343E+01 0.225E+01 -.148E+01 -.337E+01 -.148E-01 -.326E-01 0.631E-02 -.273E-04 0.771E-03 -.658E-03
-----------------------------------------------------------------------------------------------
0.468E+00 -.100E+01 0.287E+01 -.107E-13 0.155E-14 -.107E-13 -.458E+00 0.980E+00 -.288E+01 -.315E-02 0.115E-01 0.171E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.50820 12.00252 6.37635 0.061400 -0.103910 -0.070476
14.73707 7.35904 9.86016 0.050611 0.168704 -0.099871
6.48004 5.43092 5.37220 0.029446 0.034801 0.071552
1.38699 3.60438 10.27821 -0.181219 -0.028424 -0.313291
3.99618 1.04402 5.46757 -0.018404 -0.003873 0.168335
7.78329 2.60254 10.44047 -0.023302 -0.201778 -0.099850
3.74758 -0.10989 10.86653 -0.352107 0.283476 -0.104143
10.65462 0.09840 6.91470 -0.027494 0.055987 0.131328
0.04588 8.75661 3.78602 0.028669 0.097670 -0.118332
2.40467 5.42129 4.51283 -0.228113 -0.060404 0.057960
1.22504 7.75279 3.66471 -0.004818 0.080551 0.088817
7.70155 7.91192 1.93382 -0.090940 -0.001461 0.077614
5.27504 1.66458 4.84088 -0.217089 -0.046776 -0.054218
12.35977 11.83528 11.45422 0.054383 -0.093106 -0.129410
1.48302 9.19803 0.65670 -0.093489 0.152651 0.240271
4.45048 8.71122 4.06251 0.015445 -0.001183 -0.002321
3.93350 6.72449 8.70025 0.110385 -0.148203 0.072151
10.27595 8.65197 10.23403 -0.072128 -0.002820 -0.090468
14.42280 3.94796 5.44487 0.081637 -0.042178 -0.028849
13.23565 2.90497 8.33521 0.198530 0.100702 0.099994
10.23838 4.38444 5.99149 -0.079946 -0.212370 -0.053449
12.01963 2.70737 3.28212 0.032086 -0.099278 0.267231
0.00552 10.57681 9.61136 0.022901 -0.238481 -0.005878
11.61625 5.07079 10.19016 0.095951 -0.051933 -0.123635
13.13511 8.64044 6.94248 0.213200 0.078492 -0.035548
7.56037 10.37626 8.51938 0.315856 0.171898 -0.059123
7.33553 7.13538 8.85997 -0.157200 0.092016 -0.054559
13.11038 -0.65159 3.34790 0.140278 0.025158 0.103239
8.35084 1.73593 3.32983 0.095470 -0.005930 0.064926
-----------------------------------------------------------------------------------
total drift: 0.006340 -0.008568 0.007559
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -23.5161474816 eV
energy without entropy= -23.0891925879 energy(sigma->0) = -23.37382918
d Force = 0.5954735E-02[ 0.675E-02, 0.516E-02] d Energy = 0.5933856E-02 0.209E-04
d Force =-0.4237879E-01[-0.456E-01,-0.392E-01] d Ewald =-0.4237896E-01 0.171E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.679E-01 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 136.2587
eigenvalue spectrum of G is873.3785 72.7504 41.6644 41.6644 34.9627 9.5015 9.5015 6.6462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1223647E+00 (-0.2022167E+01)
number of electron 64.0000011 magnetization
augmentation part -0.5450064 magnetization
free energy = -0.236385097000E+02 energy without entropy= -0.232172296179E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3249082E+00 (-0.1277710E+00)
number of electron 63.9999998 magnetization
augmentation part -0.8830153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0253
0.0253
free energy = -0.239634178631E+02 energy without entropy= -0.235968456604E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.3027602E+00 (-0.6124084E-01)
number of electron 64.0000012 magnetization
augmentation part -0.5386694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0834
0.1456 0.0212
free energy = -0.236606576515E+02 energy without entropy= -0.232655322079E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7095473E-01 (-0.3429230E-01)
number of electron 64.0000012 magnetization
augmentation part -0.4291215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1171
0.2987 0.0323 0.0205
free energy = -0.237316123767E+02 energy without entropy= -0.233441944364E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.2898275E-01 (-0.3572871E-01)
number of electron 64.0000014 magnetization
augmentation part -0.5242417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1231
0.3939 0.0546 0.0204 0.0234
free energy = -0.237026296313E+02 energy without entropy= -0.232947985076E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1813158E-01 (-0.3443515E-01)
number of electron 64.0000003 magnetization
augmentation part -0.7499111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1445
0.5535 0.0998 0.0305 0.0204 0.0184
free energy = -0.237207612075E+02 energy without entropy= -0.232536430101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2796977E-01 (-0.2556714E-01)
number of electron 64.0000015 magnetization
augmentation part -0.5763582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1325
0.5861 0.1106 0.0346 0.0259 0.0203 0.0175
free energy = -0.236927914392E+02 energy without entropy= -0.232988366983E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) : 0.1388379E-01 (-0.9136525E-02)
number of electron 64.0000010 magnetization
augmentation part -0.5437178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1378
0.5773 0.1954 0.0987 0.0317 0.0240 0.0203 0.0175
free energy = -0.236789076500E+02 energy without entropy= -0.232583346539E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.4337419E-02 (-0.2075575E-02)
number of electron 64.0000011 magnetization
augmentation part -0.5509310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1459
0.4293 0.4293 0.1212 0.0934 0.0318 0.0241 0.0202 0.0175
free energy = -0.236832450687E+02 energy without entropy= -0.232607065414E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5230249E-04 (-0.9932971E-03)
number of electron 64.0000011 magnetization
augmentation part -0.5548962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1790
0.5813 0.5813 0.1693 0.1041 0.0816 0.0318 0.0240 0.0202 0.0175
free energy = -0.236832973712E+02 energy without entropy= -0.232582213162E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1115416E-03 (-0.8867684E-03)
number of electron 64.0000011 magnetization
augmentation part -0.5447458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2322
0.8540 0.8540 0.2244 0.1267 0.0974 0.0719 0.0318 0.0240 0.0202 0.0175
free energy = -0.236834089128E+02 energy without entropy= -0.232632851049E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.6287229E-03 (-0.5577260E-03)
number of electron 64.0000012 magnetization
augmentation part -0.5502031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2740
1.0840 1.0840 0.2966 0.1753 0.1150 0.0948 0.0702 0.0318 0.0240 0.0202
0.0175
free energy = -0.236827801899E+02 energy without entropy= -0.232598301191E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 13) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) : 0.2387843E-03 (-0.2085675E-03)
number of electron 64.0000011 magnetization
augmentation part -0.5520450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3240
1.5585 1.0981 0.4723 0.2403 0.1505 0.1104 0.0938 0.0699 0.0318 0.0240
0.0175 0.0202
free energy = -0.236825414055E+02 energy without entropy= -0.232589624460E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8091427E-04 (-0.1435005E-03)
number of electron 64.0000011 magnetization
augmentation part -0.5556798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3407
1.9544 0.9744 0.5623 0.2643 0.1716 0.1348 0.1104 0.0936 0.0699 0.0318
0.0240 0.0175 0.0202
free energy = -0.236826223198E+02 energy without entropy= -0.232591436952E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 15) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2981833E-04 (-0.8422542E-04)
number of electron 64.0000011 magnetization
augmentation part -0.5582750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3412
2.0663 0.9366 0.6191 0.3035 0.2162 0.1535 0.1165 0.1084 0.0936 0.0699
0.0318 0.0175 0.0202 0.0240
free energy = -0.236826521381E+02 energy without entropy= -0.232573181367E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 16) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.3210893E-04 (-0.5270979E-04)
number of electron 64.0000011 magnetization
augmentation part -0.5584545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3502
2.1459 0.8041 0.8041 0.4421 0.2504 0.1865 0.0318 0.0175 0.0202 0.0240
0.1438 0.0699 0.0935 0.1139 0.1055
free energy = -0.236826200292E+02 energy without entropy= -0.232577370678E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1229334E-04 (-0.2630278E-04)
number of electron 64.0000011 magnetization
augmentation part -0.5571126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3698
2.2568 0.9340 0.9340 0.5440 0.2725 0.2184 0.0318 0.0175 0.0240 0.0202
0.1529 0.1333 0.0699 0.0936 0.1100 0.1041
free energy = -0.236826323226E+02 energy without entropy= -0.232579155487E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.1027365E-04 (-0.1421872E-04)
number of electron 64.0000011 magnetization
augmentation part -0.5569803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3891
2.3727 1.0662 1.0662 0.5745 0.3427 0.2622 0.1897 0.0318 0.0175 0.0240
0.0202 0.1506 0.0699 0.1227 0.1103 0.0936 0.1006
free energy = -0.236826220489E+02 energy without entropy= -0.232579870729E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 19) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.3848905E-05 (-0.2700437E-05)
number of electron 64.0000011 magnetization
augmentation part -0.5569803 magnetization
free energy = -0.236826258978E+02 energy without entropy= -0.232580950039E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8318 2 -74.0652 3 -74.0123 4 -96.2911 5 -95.7362
6 -96.1649 7 -96.0489 8 -96.4931 9 -95.4893 10 -78.9393
11 -40.6735 12 -40.6004 13 -41.1123 14 -40.5013 15 -40.1429
16 -40.5286 17 -40.5632 18 -40.7844 19 -40.9580 20 -40.4898
21 -40.6768 22 -40.7784 23 -40.8822 24 -40.6582 25 -40.5293
26 -40.3217 27 -40.8187 28 -40.5212 29 -40.2964
E-fermi : -4.8156 XC(G=0): -3.3715 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6781 2.00000
2 -16.3065 2.00000
3 -16.2944 2.00000
4 -16.2445 2.00000
5 -12.6090 2.00000
6 -12.1554 2.00000
7 -11.7643 2.00000
8 -11.7133 2.00000
9 -11.6835 2.00000
10 -11.5375 2.00000
11 -7.2691 2.00000
12 -6.9163 2.00000
13 -5.4790 2.00003
14 -5.4323 2.00012
15 -5.3908 2.00037
16 -5.2836 2.00458
17 -5.2394 2.01068
18 -5.1506 2.03926
19 -5.1070 2.05900
20 -5.0660 2.07069
21 -5.0253 2.05893
22 -5.0139 2.04852
23 -4.9813 1.99401
24 -4.9599 1.93455
25 -4.9153 1.73908
26 -4.9046 1.67687
27 -4.8949 1.61653
28 -4.8688 1.43316
29 -4.8621 1.38242
30 -4.8512 1.29647
31 -4.8279 1.10436
32 -4.8122 0.97204
33 -4.8046 0.90789
34 -4.7943 0.82163
35 -4.7849 0.74357
36 -4.7753 0.66685
37 -4.7455 0.44566
38 -4.7285 0.33523
39 -4.7163 0.26380
40 -4.7089 0.22448
41 -4.6930 0.14881
42 -4.6561 0.02137
43 -4.6472 0.00013
44 -4.6121 -0.05363
45 -4.5856 -0.06901
46 -4.5681 -0.07087
47 -4.5378 -0.06435
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6779 2.00000
2 -16.3065 2.00000
3 -16.2943 2.00000
4 -16.2445 2.00000
5 -12.6090 2.00000
6 -12.1554 2.00000
7 -11.7643 2.00000
8 -11.7132 2.00000
9 -11.6835 2.00000
10 -11.5375 2.00000
11 -7.2691 2.00000
12 -6.9163 2.00000
13 -5.5105 2.00001
14 -5.4295 2.00013
15 -5.3689 2.00065
16 -5.2612 2.00714
17 -5.2337 2.01179
18 -5.1142 2.05589
19 -5.1054 2.05967
20 -5.0894 2.06567
21 -5.0658 2.07071
22 -4.9999 2.02990
23 -4.9752 1.97908
24 -4.9402 1.86041
25 -4.9229 1.77921
26 -4.8981 1.63726
27 -4.8935 1.60751
28 -4.8713 1.45208
29 -4.8586 1.35518
30 -4.8483 1.27332
31 -4.8366 1.17744
32 -4.8270 1.09677
33 -4.8096 0.94953
34 -4.7950 0.82714
35 -4.7925 0.80657
36 -4.7731 0.64922
37 -4.7541 0.50592
38 -4.7513 0.48601
39 -4.7260 0.32016
40 -4.7084 0.22162
41 -4.6855 0.11738
42 -4.6652 0.04662
43 -4.6383 -0.01781
44 -4.6235 -0.04096
45 -4.5807 -0.07008
46 -4.5604 -0.07017
47 -4.5449 -0.06667
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6779 2.00000
2 -16.3065 2.00000
3 -16.2943 2.00000
4 -16.2445 2.00000
5 -12.6090 2.00000
6 -12.1554 2.00000
7 -11.7642 2.00000
8 -11.7133 2.00000
9 -11.6835 2.00000
10 -11.5375 2.00000
11 -7.2691 2.00000
12 -6.9163 2.00000
13 -5.4753 2.00003
14 -5.4645 2.00004
15 -5.3904 2.00037
16 -5.2612 2.00714
17 -5.1855 2.02519
18 -5.1444 2.04208
19 -5.1226 2.05210
20 -5.0843 2.06721
21 -5.0414 2.06772
22 -5.0122 2.04664
23 -4.9673 1.95733
24 -4.9525 1.90892
25 -4.9249 1.78912
26 -4.9104 1.71099
27 -4.8901 1.58505
28 -4.8831 1.53741
29 -4.8608 1.37263
30 -4.8415 1.21751
31 -4.8391 1.19779
32 -4.8210 1.04591
33 -4.8136 0.98381
34 -4.7908 0.79255
35 -4.7833 0.73097
36 -4.7548 0.51099
37 -4.7425 0.42492
38 -4.7305 0.34713
39 -4.7149 0.25616
40 -4.6914 0.14169
41 -4.6834 0.10922
42 -4.6769 0.08493
43 -4.6563 0.02194
44 -4.6062 -0.05862
45 -4.5838 -0.06944
46 -4.5722 -0.07090
47 -4.5416 -0.06562
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6778 2.00000
2 -16.3065 2.00000
3 -16.2943 2.00000
4 -16.2445 2.00000
5 -12.6090 2.00000
6 -12.1553 2.00000
7 -11.7642 2.00000
8 -11.7133 2.00000
9 -11.6835 2.00000
10 -11.5376 2.00000
11 -7.2690 2.00000
12 -6.9163 2.00000
13 -5.4987 2.00002
14 -5.4686 2.00004
15 -5.3787 2.00050
16 -5.2396 2.01064
17 -5.1597 2.03532
18 -5.1202 2.05319
19 -5.1051 2.05981
20 -5.0830 2.06760
21 -5.0656 2.07072
22 -5.0227 2.05689
23 -4.9842 2.00058
24 -4.9610 1.93812
25 -4.9217 1.77281
26 -4.9178 1.75236
27 -4.8865 1.56035
28 -4.8723 1.45958
29 -4.8591 1.35906
30 -4.8551 1.32762
31 -4.8415 1.21751
32 -4.8225 1.05876
33 -4.8186 1.02616
34 -4.7967 0.84095
35 -4.7815 0.71637
36 -4.7708 0.63163
37 -4.7549 0.51210
38 -4.7315 0.35342
39 -4.7071 0.21510
40 -4.7041 0.19996
41 -4.6917 0.14327
42 -4.6773 0.08651
43 -4.6512 0.00918
44 -4.6175 -0.04818
45 -4.5804 -0.07013
46 -4.5592 -0.07000
47 -4.5435 -0.06624
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.926 16.724 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.724 20.085 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.344 0.004 0.001 -10.184 0.007 0.001
0.000 0.000 0.004 -7.345 -0.001 0.007 -10.186 -0.002
-0.000 -0.000 0.001 -0.001 -7.344 0.001 -0.002 -10.184
0.000 0.000 -10.184 0.007 0.001 -13.475 0.010 0.001
0.000 0.000 0.007 -10.186 -0.002 0.010 -13.478 -0.003
-0.000 -0.000 0.001 -0.002 -10.184 0.001 -0.003 -13.476
total augmentation occupancy for first ion, spin component: 1
2.694 -0.324 -0.006 -0.011 0.022 -0.000 0.001 -0.004
-0.324 0.046 0.009 0.008 -0.015 0.000 -0.000 0.001
-0.006 0.009 1.027 0.045 0.009 -0.004 -0.001 -0.002
-0.011 0.008 0.045 1.018 -0.016 -0.001 -0.006 0.001
0.022 -0.015 0.009 -0.016 1.026 -0.002 0.001 -0.004
-0.000 0.000 -0.004 -0.001 -0.002 0.000 -0.000 0.000
0.001 -0.000 -0.001 -0.006 0.001 -0.000 0.000 -0.000
-0.004 0.001 -0.002 0.001 -0.004 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -277.78124 -86.27387 -328.86253 -36.60263 -26.27531 -10.63007
Hartree 291.99910 486.08418 278.38863 -26.79587 -21.02651 0.11523
E(xc) -193.07263 -193.01193 -193.23686 0.01149 -0.06498 -0.05567
Local -650.54043 -1032.22777 -569.32902 67.81410 48.69704 17.11491
n-local 173.16521 167.67212 163.14616 -1.79191 -1.03161 -3.16658
augment -34.98789 -33.64795 -32.32099 0.36981 0.30081 0.85389
Kinetic 665.03329 664.74972 661.33241 -3.51308 0.92051 -2.93441
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7153032 -21.1861996 -15.4129120 -0.5080899 1.5199496 1.2973048
in kB -15.3655506 -15.7148374 -11.4325084 -0.3768751 1.1274207 0.9622742
external PRESSURE = -14.1709654 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.105E+02 -.230E+01 -.460E+00 -.107E+02 0.265E+01 0.581E+00 0.252E+00 -.458E+00 -.183E+00 0.301E-02 -.198E-03 0.987E-03
0.128E+02 0.154E+01 -.109E+02 -.133E+02 -.140E+01 0.111E+02 0.459E+00 0.629E-01 -.249E+00 0.268E-02 -.244E-02 -.479E-02
-.294E+02 -.792E+01 0.403E+01 0.292E+02 0.812E+01 -.423E+01 0.209E+00 -.173E+00 0.271E+00 -.905E-02 -.102E-04 0.312E-02
-.822E+00 0.244E+01 -.126E+02 0.767E+00 -.197E+01 0.136E+02 -.145E+00 -.516E+00 -.124E+01 0.117E-03 0.414E-02 -.673E-02
-.600E+01 0.134E+02 0.116E+01 0.371E+01 -.155E+02 0.151E+01 0.220E+01 0.198E+01 -.246E+01 -.767E-03 0.108E-01 0.218E-02
-.718E+01 -.220E+01 -.102E+02 0.729E+01 0.263E+01 0.104E+02 -.126E+00 -.649E+00 -.305E+00 -.149E-02 -.123E-02 -.675E-02
-.128E+02 0.443E+01 -.100E+02 0.136E+02 -.496E+01 0.102E+02 -.110E+01 0.802E+00 -.287E+00 -.634E-02 0.204E-02 -.609E-02
0.127E+02 0.301E+01 0.179E+01 -.125E+02 -.295E+01 -.218E+01 -.176E+00 -.110E-01 0.550E+00 0.383E-02 0.106E-02 -.407E-02
0.296E+02 -.124E+02 0.122E+02 -.327E+02 0.132E+02 -.118E+02 0.319E+01 -.673E+00 -.605E+00 -.409E-02 -.741E-02 0.111E-02
-.153E+01 0.993E+01 0.129E+02 0.228E+01 -.963E+01 -.129E+02 -.989E+00 -.361E+00 0.781E-01 -.149E-01 -.609E-02 0.111E-01
-.988E+01 0.638E+01 0.623E+01 0.121E+02 -.824E+01 -.635E+01 -.219E+01 0.193E+01 0.199E+00 0.128E-02 -.611E-02 0.305E-02
-.304E+01 -.133E+01 0.230E+01 0.295E+01 0.131E+01 -.221E+01 -.620E-02 0.121E-01 -.839E-02 0.139E-02 -.437E-03 0.488E-03
-.196E+02 -.417E+01 0.103E+02 0.218E+02 0.532E+01 -.116E+02 -.237E+01 -.117E+01 0.117E+01 -.565E-02 0.106E-02 0.301E-02
0.384E+01 -.868E+00 -.331E+01 -.378E+01 0.756E+00 0.319E+01 -.121E-01 0.160E-01 -.355E-01 0.175E-03 -.641E-03 0.310E-02
-.207E+01 -.998E+00 0.102E+01 0.199E+01 0.111E+01 -.872E+00 -.489E-02 0.501E-01 0.106E+00 -.133E-02 -.147E-02 0.535E-03
-.644E+01 -.385E+01 0.277E+01 0.648E+01 0.377E+01 -.277E+01 -.210E-01 0.930E-01 -.384E-02 -.176E-02 -.374E-02 0.184E-02
-.407E+01 -.192E+01 -.379E+01 0.418E+01 0.183E+01 0.381E+01 0.237E-02 -.493E-01 0.520E-01 -.167E-02 -.111E-02 -.281E-02
0.264E+01 0.500E+00 -.304E+01 -.270E+01 -.506E+00 0.296E+01 -.159E-01 0.203E-01 -.132E-01 0.338E-03 -.120E-02 0.327E-03
0.747E+01 0.145E+00 0.157E+01 -.736E+01 -.164E+00 -.160E+01 -.851E-02 -.980E-02 -.277E-03 0.189E-02 0.258E-02 -.126E-02
0.518E+01 -.975E+00 -.173E+01 -.501E+01 0.110E+01 0.181E+01 0.430E-01 -.191E-01 0.416E-01 0.448E-03 0.188E-02 -.209E-02
-.883E+00 -.208E+01 0.110E+01 0.813E+00 0.192E+01 -.117E+01 -.113E-01 -.632E-01 0.154E-01 0.204E-02 0.155E-02 -.107E-03
0.292E+01 -.143E+01 0.409E+01 -.290E+01 0.134E+01 -.385E+01 0.202E-02 -.171E-01 0.286E-01 0.253E-02 0.711E-03 0.101E-02
0.232E+01 -.279E+01 -.438E+01 -.234E+01 0.252E+01 0.435E+01 0.458E-01 0.176E-01 0.145E-01 0.631E-03 -.869E-03 0.172E-02
0.478E+01 0.258E+00 -.307E+01 -.465E+01 -.286E+00 0.293E+01 -.155E-01 -.421E-01 0.730E-02 0.117E-02 0.239E-02 -.585E-03
0.772E+01 0.217E+01 0.900E+00 -.752E+01 -.212E+01 -.837E+00 0.890E-02 0.355E-01 -.686E-01 -.863E-03 -.325E-02 -.239E-02
-.195E+00 0.187E+01 -.129E+01 0.479E+00 -.179E+01 0.126E+01 0.410E-01 0.984E-01 -.215E-01 -.926E-04 -.149E-02 -.810E-03
-.256E+01 -.122E+01 -.354E+01 0.242E+01 0.134E+01 0.346E+01 -.196E-01 -.172E-01 0.220E-01 0.509E-03 0.654E-03 -.142E-02
0.685E+01 -.200E+01 0.540E+01 -.675E+01 0.208E+01 -.531E+01 0.300E-01 -.445E-01 0.288E-01 -.380E-03 -.532E-03 -.115E-02
-.208E+01 0.153E+01 0.349E+01 0.219E+01 -.150E+01 -.344E+01 -.149E-01 -.325E-01 0.626E-02 0.132E-02 0.415E-03 0.164E-02
-----------------------------------------------------------------------------------------------
0.771E+00 -.813E+00 0.290E+01 -.888E-14 0.155E-13 -.266E-14 -.743E+00 0.811E+00 -.289E+01 -.251E-01 -.900E-02 -.582E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.51966 11.98315 6.41068 0.064140 -0.110307 -0.060501
14.74534 7.38041 9.84967 0.043710 0.197516 -0.118639
6.49608 5.42369 5.37578 0.045512 0.029798 0.072449
1.36600 3.61327 10.23202 -0.200532 -0.044476 -0.316544
3.99348 1.04159 5.48309 -0.089506 -0.045179 0.210907
7.76884 2.56737 10.42383 -0.020484 -0.220979 -0.114906
3.68760 -0.09969 10.83652 -0.394969 0.272202 -0.100289
10.67442 0.10925 6.93727 -0.013744 0.051133 0.148427
0.05350 8.76807 3.78388 0.043011 0.110409 -0.145474
2.37835 5.41927 4.51938 -0.254241 -0.069234 0.065572
1.22633 7.75790 3.67315 0.011209 0.066738 0.085658
7.69188 7.91157 1.94272 -0.093405 -0.001538 0.081069
5.25615 1.65925 4.83758 -0.146510 -0.013637 -0.094123
12.37764 11.79676 11.38951 0.046955 -0.095645 -0.153154
1.48563 9.22715 0.66773 -0.087056 0.163230 0.253956
4.44569 8.71531 4.06280 0.014933 0.006418 -0.004443
3.94216 6.70570 8.71037 0.115146 -0.145768 0.070757
10.26160 8.65502 10.22245 -0.075442 0.013345 -0.094799
14.43937 3.94395 5.45735 0.105906 -0.025311 -0.032234
13.23885 2.90085 8.33538 0.211048 0.112421 0.119667
10.23028 4.35775 5.97860 -0.079544 -0.219525 -0.061211
12.01689 2.69498 3.32189 0.024303 -0.108815 0.272180
0.02019 10.56019 9.59342 0.028642 -0.248070 -0.014170
11.63392 5.05272 10.16785 0.108648 -0.066948 -0.129817
13.13880 8.69291 6.97587 0.201628 0.084854 -0.007315
7.58526 10.38342 8.52058 0.324865 0.174989 -0.054627
7.32283 7.15696 8.85549 -0.161028 0.097515 -0.055008
13.11994 -0.63751 3.36856 0.131832 0.035912 0.112420
8.36270 1.74766 3.34354 0.094972 -0.001052 0.064189
-----------------------------------------------------------------------------------
total drift: 0.003378 -0.010693 0.001749
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -23.6826258978 eV
energy without entropy= -23.2580950039 energy(sigma->0) = -23.54111560
d Force = 0.1663400E+00[ 0.173E+00, 0.160E+00] d Energy = 0.1664784E+00-0.138E-03
d Force =-0.4407490E+01[-0.450E+01,-0.431E+01] d Ewald =-0.4407447E+01-0.427E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.751E-01 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 133.0757
eigenvalue spectrum of G is919.9068 97.4159 39.2304 39.2304 44.5920 31.8594 9.5003 9.5003 6.4461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1870534E+01 (-0.3217039E+02)
number of electron 64.0000035 magnetization
augmentation part -0.5373440 magnetization
free energy = -0.218120880221E+02 energy without entropy= -0.214006341034E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.9236214E+01 (-0.3700338E+01)
number of electron 64.0000022 magnetization
augmentation part -0.5970124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1384
0.1384
free energy = -0.310483019044E+02 energy without entropy= -0.309897027261E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.4503507E+01 (-0.1130196E+01)
number of electron 64.0000000 magnetization
augmentation part 0.2156446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1191
0.1632 0.0750
free energy = -0.265447948821E+02 energy without entropy= -0.263996731894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) : 0.3078830E+01 (-0.3808484E+00)
number of electron 64.0000054 magnetization
augmentation part -0.6603752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1245
0.2476 0.0629 0.0629
free energy = -0.234659650542E+02 energy without entropy= -0.232765634249E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.7932135E+00 (-0.5206282E+00)
number of electron 63.9999990 magnetization
augmentation part -1.1373937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1763
0.5164 0.0825 0.0825 0.0238
free energy = -0.242591785226E+02 energy without entropy= -0.240800339913E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2950261E+00 (-0.4289171E+00)
number of electron 64.0000029 magnetization
augmentation part -0.0090444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1635
0.5548 0.1241 0.0617 0.0503 0.0266
free energy = -0.239641523736E+02 energy without entropy= -0.238320776498E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) : 0.3222870E+00 (-0.2256400E+00)
number of electron 64.0000013 magnetization
augmentation part -0.4705384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1528
0.5461 0.1837 0.0636 0.0636 0.0329 0.0268
free energy = -0.236418653852E+02 energy without entropy= -0.234317548574E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.5950358E+00 (-0.1132036E+00)
number of electron 64.0000032 magnetization
augmentation part -0.3724519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1540
0.5091 0.2439 0.1390 0.0650 0.0650 0.0280 0.0280
free energy = -0.230468295783E+02 energy without entropy= -0.226374328778E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3037527E-01 (-0.6476713E-01)
number of electron 64.0000035 magnetization
augmentation part -0.3378603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1589
0.4271 0.4271 0.1439 0.0970 0.0599 0.0599 0.0281 0.0281
free energy = -0.230772048497E+02 energy without entropy= -0.227464751446E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4700294E-01 (-0.2769478E-01)
number of electron 64.0000027 magnetization
augmentation part -0.4745390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1917
0.5796 0.5796 0.1856 0.1270 0.0768 0.0603 0.0603 0.0281 0.0281
free energy = -0.230302019068E+02 energy without entropy= -0.226237187334E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1282565E-01 (-0.2315950E-01)
number of electron 64.0000028 magnetization
augmentation part -0.5963126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2340
0.7920 0.7920 0.2291 0.1613 0.1177 0.0709 0.0603 0.0603 0.0281 0.0281
free energy = -0.230173762559E+02 energy without entropy= -0.225613967551E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5262650E-02 (-0.1722052E-01)
number of electron 64.0000025 magnetization
augmentation part -0.6722007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2644
0.9765 0.9765 0.2289 0.2289 0.1340 0.1181 0.0672 0.0609 0.0609 0.0281
0.0281
free energy = -0.230226389055E+02 energy without entropy= -0.225473692322E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4167902E-02 (-0.1285740E-01)
number of electron 64.0000027 magnetization
augmentation part -0.6696510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2902
1.1189 1.1189 0.3023 0.3023 0.1703 0.1119 0.1119 0.0679 0.0607 0.0607
0.0281 0.0281
free energy = -0.230184710038E+02 energy without entropy= -0.225462430353E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1312707E-01 (-0.8352555E-02)
number of electron 64.0000029 magnetization
augmentation part -0.6040272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3151
1.2758 1.2758 0.3784 0.3784 0.1647 0.1647 0.1065 0.1065 0.0676 0.0607
0.0607 0.0281 0.0281
free energy = -0.230053439335E+02 energy without entropy= -0.225455249732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 15) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1910418E-02 (-0.5224752E-02)
number of electron 64.0000031 magnetization
augmentation part -0.5253245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3220
1.3428 1.3428 0.4028 0.4028 0.2362 0.1752 0.1506 0.1048 0.1048 0.0676
0.0607 0.0607 0.0281 0.0281
free energy = -0.230072543520E+02 energy without entropy= -0.225785321243E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 16) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.1242081E-03 (-0.2248820E-02)
number of electron 64.0000031 magnetization
augmentation part -0.5285147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3392
1.4332 1.4332 0.4832 0.4832 0.3488 0.1671 0.1671 0.0281 0.0281 0.0607
0.0607 0.0676 0.1187 0.1044 0.1044
free energy = -0.230071301439E+02 energy without entropy= -0.225703077534E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 17) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.8832625E-03 (-0.1854712E-02)
number of electron 64.0000030 magnetization
augmentation part -0.5567934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3511
1.6459 1.3968 0.5023 0.5023 0.4393 0.2363 0.1652 0.1652 0.0281 0.0281
0.0607 0.0607 0.0676 0.1085 0.1055 0.1055
free energy = -0.230062468813E+02 energy without entropy= -0.225607255881E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1101792E-02 (-0.8886477E-03)
number of electron 64.0000030 magnetization
augmentation part -0.5570203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3547
1.8372 1.3187 0.6346 0.4623 0.4623 0.2895 0.1695 0.1695 0.0281 0.0281
0.0607 0.0607 0.0676 0.1271 0.1083 0.1031 0.1031
free energy = -0.230073486729E+02 energy without entropy= -0.225582495556E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 19) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) : 0.9823726E-03 (-0.5811515E-03)
number of electron 64.0000030 magnetization
augmentation part -0.5465348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3785
2.0854 1.2363 0.7384 0.7384 0.3853 0.3853 0.2367 0.1680 0.1599 0.0281
0.0281 0.0607 0.0607 0.0676 0.1241 0.1046 0.1046 0.1001
free energy = -0.230063663003E+02 energy without entropy= -0.225624782990E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3346339E-03 (-0.2771313E-03)
number of electron 64.0000030 magnetization
augmentation part -0.5578590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3888
2.2678 1.1726 0.8503 0.8503 0.4078 0.4078 0.2606 0.1858 0.1563 0.1563
0.0281 0.0281 0.0607 0.0607 0.0676 0.1184 0.1042 0.1042 0.1003
free energy = -0.230067009343E+02 energy without entropy= -0.225597812163E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 21) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.5833695E-04 (-0.2299467E-03)
number of electron 64.0000029 magnetization
augmentation part -0.5637105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3890
2.3662 1.0887 1.0887 0.7801 0.4285 0.4285 0.2787 0.2089 0.1623 0.1623
0.0281 0.0281 0.0607 0.0607 0.0676 0.1218 0.1131 0.1039 0.1039 0.0982
free energy = -0.230067592712E+02 energy without entropy= -0.225603688971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 22) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1232268E-03 (-0.1338445E-03)
number of electron 64.0000030 magnetization
augmentation part -0.5704244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4050
2.4335 1.1657 1.1657 0.8338 0.5087 0.5087 0.3100 0.2769 0.1958 0.1632
0.1632 0.0281 0.0281 0.0607 0.0607 0.0676 0.1237 0.1053 0.1053 0.1020
0.0975
free energy = -0.230066360445E+02 energy without entropy= -0.225576760047E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 23) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.4607883E-04 (-0.4437746E-04)
number of electron 64.0000030 magnetization
augmentation part -0.5668887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4166
2.5338 1.3071 1.3071 0.8014 0.5784 0.5396 0.3528 0.2735 0.2050 0.1648
0.1648 0.1584 0.0281 0.0281 0.0607 0.0607 0.0676 0.1240 0.1048 0.1048
0.1034 0.0975
free energy = -0.230066821233E+02 energy without entropy= -0.225583811046E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 24) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) : 0.8799366E-04 (-0.2631239E-04)
number of electron 64.0000030 magnetization
augmentation part -0.5603943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4352
2.6763 1.4147 1.4147 0.8079 0.8079 0.4365 0.4365 0.2871 0.2871 0.1975
0.1638 0.1638 0.0281 0.0281 0.0607 0.0607 0.0676 0.1372 0.1233 0.1049
0.1049 0.1026 0.0972
free energy = -0.230065941296E+02 energy without entropy= -0.225598744920E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 25) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1473256E-04 (-0.7529943E-04)
number of electron 64.0000030 magnetization
augmentation part -0.5492304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4392
2.7904 1.6601 1.2932 0.8431 0.8431 0.4664 0.4664 0.2913 0.2913 0.2039
0.1665 0.1633 0.1633 0.0281 0.0281 0.0607 0.0607 0.0676 0.1223 0.1223
0.1050 0.1050 0.1023 0.0972
free energy = -0.230066088622E+02 energy without entropy= -0.225635752583E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 26) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.6319127E-04 (-0.1223448E-04)
number of electron 64.0000030 magnetization
augmentation part -0.5481645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4502
2.8821 1.8199 1.2831 0.9064 0.9064 0.5136 0.5136 0.2874 0.2874 0.2773
0.1863 0.1797 0.1552 0.1552 0.0281 0.0281 0.0607 0.0607 0.0676 0.1233
0.1233 0.1049 0.1049 0.1027 0.0972
free energy = -0.230066720535E+02 energy without entropy= -0.225642693997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 27) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.3428007E-04 (-0.2699022E-05)
number of electron 64.0000030 magnetization
augmentation part -0.5508281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4601
2.9134 1.8586 1.4270 0.9243 0.9243 0.5517 0.5517 0.3353 0.3353 0.3170
0.2588 0.1988 0.0281 0.0281 0.1628 0.1628 0.0607 0.0607 0.1466 0.0676
0.1229 0.1158 0.1049 0.1049 0.1025 0.0972
free energy = -0.230066377734E+02 energy without entropy= -0.225635756055E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 28) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) : 0.5495845E-04 (-0.6861359E-05)
number of electron 64.0000030 magnetization
augmentation part -0.5542750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4703
2.9685 1.8807 1.6230 0.8664 0.8664 0.6366 0.6366 0.4473 0.3458 0.3458
0.2772 0.2382 0.1986 0.0281 0.0281 0.1625 0.1625 0.0607 0.0607 0.1488
0.0676 0.1228 0.1164 0.1049 0.1049 0.1025 0.0972
free energy = -0.230065828149E+02 energy without entropy= -0.225621074944E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 29) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) :-0.1948021E-04 (-0.3015029E-05)
number of electron 64.0000030 magnetization
augmentation part -0.5562867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4820
3.0978 2.0514 1.5565 0.9162 0.9162 0.7430 0.7430 0.4801 0.3372 0.3372
0.3189 0.2511 0.2020 0.0281 0.0281 0.1796 0.1629 0.1629 0.0607 0.0607
0.0676 0.1473 0.1227 0.1165 0.1049 0.1049 0.1025 0.0972
free energy = -0.230066022951E+02 energy without entropy= -0.225612513602E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 30) ---------------------------------------
eigenvalue-minimisations : 275
total energy-change (2. order) :-0.1037389E-04 (-0.3829224E-06)
number of electron 64.0000030 magnetization
augmentation part -0.5564597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4848
3.2098 2.1127 1.4982 0.9960 0.9960 0.7476 0.7476 0.4466 0.3654 0.3433
0.3433 0.2606 0.2606 0.0281 0.0281 0.1966 0.0607 0.0607 0.1628 0.1628
0.1674 0.0676 0.1486 0.1227 0.1165 0.1049 0.1049 0.1025 0.0972
free energy = -0.230066126690E+02 energy without entropy= -0.225612117830E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 31) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.9437281E-07 ( 0.1421055E-06)
number of electron 64.0000030 magnetization
augmentation part -0.5564597 magnetization
free energy = -0.230066125747E+02 energy without entropy= -0.225612435286E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8280 2 -74.0504 3 -74.0075 4 -96.2885 5 -95.7441
6 -96.1606 7 -96.0432 8 -96.4755 9 -95.5170 10 -78.9279
11 -40.6539 12 -40.5683 13 -41.1515 14 -40.5046 15 -40.1739
16 -40.4991 17 -40.5793 18 -40.7430 19 -40.8838 20 -40.4942
21 -40.6533 22 -40.7580 23 -40.8524 24 -40.6533 25 -40.4985
26 -40.2634 27 -40.7716 28 -40.4865 29 -40.2335
E-fermi : -4.8026 XC(G=0): -3.3843 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6656 2.00000
2 -16.2918 2.00000
3 -16.2837 2.00000
4 -16.2341 2.00000
5 -12.6478 2.00000
6 -12.1852 2.00000
7 -11.7600 2.00000
8 -11.7124 2.00000
9 -11.6837 2.00000
10 -11.5592 2.00000
11 -7.2843 2.00000
12 -6.9107 2.00000
13 -5.4116 2.00014
14 -5.3502 2.00075
15 -5.3372 2.00104
16 -5.2508 2.00681
17 -5.2126 2.01358
18 -5.1308 2.04240
19 -5.0753 2.06604
20 -5.0315 2.06869
21 -5.0189 2.06330
22 -4.9948 2.04114
23 -4.9611 1.97622
24 -4.9538 1.95583
25 -4.8942 1.69183
26 -4.8919 1.67829
27 -4.8665 1.51091
28 -4.8554 1.42947
29 -4.8490 1.38086
30 -4.8369 1.28530
31 -4.8154 1.10766
32 -4.8133 1.09024
33 -4.7885 0.88072
34 -4.7747 0.76618
35 -4.7660 0.69558
36 -4.7583 0.63457
37 -4.7442 0.52812
38 -4.7168 0.34214
39 -4.7026 0.25962
40 -4.6969 0.22930
41 -4.6813 0.15395
42 -4.6452 0.02664
43 -4.6416 0.01723
44 -4.6293 -0.01036
45 -4.5910 -0.06035
46 -4.5701 -0.06963
47 -4.5527 -0.07073
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6655 2.00000
2 -16.2918 2.00000
3 -16.2836 2.00000
4 -16.2341 2.00000
5 -12.6478 2.00000
6 -12.1852 2.00000
7 -11.7600 2.00000
8 -11.7124 2.00000
9 -11.6838 2.00000
10 -11.5593 2.00000
11 -7.2842 2.00000
12 -6.9107 2.00000
13 -5.4461 2.00005
14 -5.3561 2.00065
15 -5.3065 2.00213
16 -5.2326 2.00957
17 -5.2088 2.01445
18 -5.0880 2.06151
19 -5.0655 2.06873
20 -5.0545 2.07056
21 -5.0512 2.07082
22 -4.9789 2.01597
23 -4.9555 1.96071
24 -4.9287 1.86640
25 -4.9153 1.80586
26 -4.8863 1.64373
27 -4.8774 1.58617
28 -4.8571 1.44234
29 -4.8424 1.32946
30 -4.8347 1.26769
31 -4.8275 1.20850
32 -4.8152 1.10618
33 -4.7981 0.96174
34 -4.7827 0.83249
35 -4.7745 0.76415
36 -4.7498 0.56950
37 -4.7425 0.51577
38 -4.7402 0.49938
39 -4.7214 0.37113
40 -4.7013 0.25271
41 -4.6692 0.10415
42 -4.6586 0.06655
43 -4.6400 0.01321
44 -4.6114 -0.03994
45 -4.5887 -0.06185
46 -4.5805 -0.06625
47 -4.5626 -0.07072
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6655 2.00000
2 -16.2918 2.00000
3 -16.2836 2.00000
4 -16.2341 2.00000
5 -12.6478 2.00000
6 -12.1852 2.00000
7 -11.7599 2.00000
8 -11.7124 2.00000
9 -11.6838 2.00000
10 -11.5593 2.00000
11 -7.2843 2.00000
12 -6.9106 2.00000
13 -5.4056 2.00017
14 -5.3865 2.00029
15 -5.3359 2.00107
16 -5.2380 2.00867
17 -5.1601 2.02984
18 -5.1213 2.04675
19 -5.0909 2.06036
20 -5.0506 2.07085
21 -5.0262 2.06685
22 -4.9864 2.02910
23 -4.9582 1.96827
24 -4.9434 1.92245
25 -4.9044 1.74991
26 -4.8951 1.69744
27 -4.8757 1.57511
28 -4.8552 1.42843
29 -4.8490 1.38086
30 -4.8329 1.25285
31 -4.8200 1.14631
32 -4.8133 1.08976
33 -4.7861 0.86045
34 -4.7757 0.77449
35 -4.7642 0.68135
36 -4.7499 0.57060
37 -4.7390 0.49015
38 -4.7242 0.38955
39 -4.7015 0.25376
40 -4.6863 0.17689
41 -4.6757 0.13015
42 -4.6596 0.06975
43 -4.6369 0.00584
44 -4.6187 -0.02929
45 -4.5983 -0.05443
46 -4.5823 -0.06541
47 -4.5570 -0.07091
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6654 2.00000
2 -16.2918 2.00000
3 -16.2836 2.00000
4 -16.2341 2.00000
5 -12.6478 2.00000
6 -12.1852 2.00000
7 -11.7599 2.00000
8 -11.7124 2.00000
9 -11.6838 2.00000
10 -11.5593 2.00000
11 -7.2843 2.00000
12 -6.9106 2.00000
13 -5.4285 2.00009
14 -5.4019 2.00019
15 -5.3193 2.00158
16 -5.2140 2.01325
17 -5.1388 2.03877
18 -5.0949 2.05870
19 -5.0715 2.06720
20 -5.0536 2.07064
21 -5.0443 2.07083
22 -4.9950 2.04135
23 -4.9674 1.99184
24 -4.9319 1.87931
25 -4.9146 1.80226
26 -4.8900 1.66696
27 -4.8771 1.58427
28 -4.8583 1.45169
29 -4.8492 1.38213
30 -4.8395 1.30573
31 -4.8263 1.19834
32 -4.8142 1.09731
33 -4.7987 0.96688
34 -4.7806 0.81438
35 -4.7641 0.68072
36 -4.7556 0.61403
37 -4.7499 0.57024
38 -4.7200 0.36244
39 -4.7140 0.32548
40 -4.6984 0.23670
41 -4.6750 0.12700
42 -4.6686 0.10187
43 -4.6407 0.01500
44 -4.6195 -0.02804
45 -4.5920 -0.05960
46 -4.5852 -0.06394
47 -4.5556 -0.07088
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.926 16.723 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.723 20.084 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.344 0.004 0.000 -10.184 0.006 0.001
0.000 0.000 0.004 -7.345 -0.001 0.006 -10.186 -0.001
-0.000 -0.000 0.000 -0.001 -7.343 0.001 -0.001 -10.182
0.000 0.000 -10.184 0.006 0.001 -13.475 0.009 0.001
0.000 0.000 0.006 -10.186 -0.001 0.009 -13.477 -0.002
-0.000 -0.000 0.001 -0.001 -10.182 0.001 -0.002 -13.472
total augmentation occupancy for first ion, spin component: 1
2.689 -0.320 -0.009 -0.006 0.016 0.000 0.002 -0.003
-0.320 0.043 0.012 -0.001 -0.007 -0.000 -0.000 0.001
-0.009 0.012 1.014 0.040 0.007 -0.003 -0.001 -0.001
-0.006 -0.001 0.040 1.012 -0.009 -0.000 -0.005 0.000
0.016 -0.007 0.007 -0.009 1.030 -0.001 0.000 -0.003
0.000 -0.000 -0.003 -0.000 -0.001 0.000 -0.000 0.000
0.002 -0.000 -0.001 -0.005 0.000 -0.000 0.000 -0.000
-0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -263.83377 -112.39099 -334.94632 -40.58829 -22.94534 -4.89153
Hartree 303.24868 461.40925 273.95288 -30.57204 -19.70808 4.19565
E(xc) -193.14967 -193.07057 -193.25929 -0.00115 -0.05856 -0.04840
Local -676.45731 -981.66643 -558.22714 74.45646 43.41988 7.13650
n-local 174.06886 167.70348 162.79315 -1.20761 -0.44852 -2.84677
augment -35.15630 -33.60878 -32.18574 0.22272 0.15743 0.76397
Kinetic 666.35327 665.88973 661.33668 -2.58187 0.92995 -3.29341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.4569525 -20.2650305 -15.0664908 -0.2717877 1.3467728 1.0160167
in kB -14.4321705 -15.0315613 -11.1755509 -0.2015982 0.9989671 0.7536291
external PRESSURE = -13.5464276 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.916E+01 -.247E+01 -.139E+01 -.913E+01 0.281E+01 0.121E+01 -.986E-01 -.484E+00 0.317E+00 -.160E-02 0.119E-02 -.335E-02
0.125E+02 0.819E+00 -.921E+01 -.131E+02 -.604E+00 0.926E+01 0.622E+00 -.858E-01 -.984E-01 0.214E-02 0.475E-02 -.445E-02
-.315E+02 -.825E+01 0.266E+01 0.315E+02 0.849E+01 -.282E+01 0.515E-01 -.212E+00 0.216E+00 -.102E-02 -.239E-02 -.127E-02
-.919E+00 0.368E+01 -.106E+02 0.844E+00 -.354E+01 0.114E+02 -.963E-01 -.305E-01 -.111E+01 -.202E-02 -.759E-02 -.161E-02
-.152E+01 0.155E+02 0.106E+01 -.134E+01 -.175E+02 0.229E+00 0.273E+01 0.195E+01 -.123E+01 -.190E-01 -.762E-02 0.142E-02
-.736E+01 -.216E+01 -.884E+01 0.762E+01 0.251E+01 0.887E+01 -.343E+00 -.528E+00 -.742E-01 -.201E-02 -.414E-02 0.466E-03
-.112E+02 0.458E+01 -.728E+01 0.113E+02 -.512E+01 0.758E+01 -.195E+00 0.806E+00 -.427E+00 -.673E-02 0.953E-03 0.120E-03
0.120E+02 0.313E+01 0.163E+01 -.122E+02 -.315E+01 -.182E+01 0.231E+00 0.132E+00 0.229E+00 0.123E-01 -.976E-03 -.332E-03
0.299E+02 -.134E+02 0.101E+02 -.329E+02 0.146E+02 -.966E+01 0.307E+01 -.112E+01 -.600E+00 0.659E-03 0.105E-01 0.728E-02
0.484E+00 0.941E+01 0.111E+02 0.104E+00 -.904E+01 -.110E+02 -.716E+00 -.442E+00 0.377E-01 -.235E-01 -.780E-02 -.396E-02
-.954E+01 0.610E+01 0.670E+01 0.118E+02 -.795E+01 -.690E+01 -.224E+01 0.191E+01 0.292E+00 -.217E-02 0.248E-02 0.442E-03
-.302E+01 -.133E+01 0.204E+01 0.295E+01 0.131E+01 -.197E+01 -.673E-02 0.120E-01 -.977E-02 -.362E-03 0.110E-02 -.736E-03
-.204E+02 -.369E+01 0.741E+01 0.230E+02 0.491E+01 -.829E+01 -.257E+01 -.118E+01 0.859E+00 -.283E-02 -.261E-02 -.350E-03
0.338E+01 -.605E+00 -.237E+01 -.332E+01 0.510E+00 0.235E+01 -.986E-02 0.135E-01 -.231E-01 0.180E-02 0.986E-04 -.765E-03
-.206E+01 -.148E+01 0.813E+00 0.195E+01 0.153E+01 -.705E+00 -.485E-02 0.412E-01 0.982E-01 0.469E-04 0.145E-02 0.105E-02
-.620E+01 -.437E+01 0.249E+01 0.622E+01 0.427E+01 -.248E+01 -.247E-01 0.952E-01 -.589E-02 -.253E-02 0.280E-02 -.746E-03
-.363E+01 -.192E+01 -.363E+01 0.375E+01 0.182E+01 0.365E+01 0.473E-02 -.411E-01 0.539E-01 -.177E-02 0.879E-03 0.111E-02
0.263E+01 0.101E+00 -.277E+01 -.268E+01 -.151E+00 0.271E+01 -.149E-01 0.172E-01 -.112E-01 0.901E-03 0.121E-02 -.825E-03
0.714E+01 0.199E+00 0.126E+01 -.707E+01 -.235E+00 -.138E+01 -.133E-01 -.499E-02 -.166E-01 0.785E-03 -.317E-02 0.689E-03
0.432E+01 -.110E+01 -.190E+01 -.430E+01 0.117E+01 0.197E+01 0.125E-01 -.270E-01 0.323E-01 0.289E-02 -.278E-02 -.261E-02
-.914E+00 -.193E+01 0.102E+01 0.844E+00 0.180E+01 -.108E+01 -.128E-01 -.559E-01 0.129E-01 0.310E-02 -.101E-02 0.259E-03
0.286E+01 -.133E+01 0.365E+01 -.278E+01 0.127E+01 -.341E+01 0.930E-02 -.930E-02 0.265E-01 0.286E-02 -.831E-03 0.170E-02
0.212E+01 -.261E+01 -.457E+01 -.214E+01 0.240E+01 0.445E+01 0.330E-01 0.235E-01 0.862E-03 0.889E-03 0.306E-02 -.447E-02
0.403E+01 0.870E-01 -.283E+01 -.394E+01 -.145E+00 0.269E+01 -.236E-01 -.467E-01 0.646E-02 0.130E-02 -.742E-03 -.715E-03
0.731E+01 0.194E+01 0.921E+00 -.713E+01 -.190E+01 -.862E+00 0.149E-01 0.329E-01 -.700E-01 0.220E-02 0.288E-02 -.140E-02
-.945E+00 0.168E+01 -.988E+00 0.111E+01 -.163E+01 0.999E+00 0.183E-01 0.942E-01 -.113E-01 -.677E-04 0.103E-02 -.303E-04
-.258E+01 -.143E+01 -.329E+01 0.243E+01 0.152E+01 0.322E+01 -.210E-01 -.269E-01 0.258E-01 0.221E-03 0.116E-02 0.123E-02
0.607E+01 -.148E+01 0.499E+01 -.604E+01 0.159E+01 -.495E+01 0.172E-01 -.350E-01 0.301E-01 0.367E-02 0.570E-03 0.325E-02
-.255E+01 0.154E+01 0.333E+01 0.265E+01 -.152E+01 -.327E+01 -.189E-01 -.330E-01 0.673E-02 0.897E-05 -.124E-02 0.338E-04
-----------------------------------------------------------------------------------------------
-.378E+00 -.776E+00 0.146E+01 0.622E-14 0.111E-14 0.755E-14 0.419E+00 0.765E+00 -.144E+01 -.299E-01 -.677E-02 -.858E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.40319 12.05586 6.43874 -0.071389 -0.135076 0.126068
14.72388 7.35267 9.88300 0.096713 0.134102 -0.058429
6.44343 5.41556 5.33245 -0.026879 0.025128 0.054424
1.43280 3.60478 10.41103 -0.173986 0.100414 -0.280965
4.05227 1.08320 5.33832 -0.148628 -0.014943 0.061875
7.77590 2.70786 10.49905 -0.078656 -0.183719 -0.046348
4.04262 -0.20934 10.95762 -0.085204 0.271749 -0.132479
10.64342 0.09018 6.83329 0.117519 0.107564 0.035837
0.06289 8.68841 3.77333 0.094063 0.030260 -0.139677
2.50967 5.42522 4.49475 -0.152320 -0.074676 0.056258
1.24273 7.69607 3.61208 -0.030287 0.065998 0.087799
7.74893 7.91119 1.89201 -0.073088 -0.002212 0.058646
5.39212 1.68747 4.89041 0.018657 0.034648 -0.023239
12.28897 11.93707 11.62336 0.049000 -0.081315 -0.043244
1.50721 9.10994 0.57124 -0.116420 0.097175 0.206951
4.43392 8.71325 4.06977 -0.006771 -0.001928 0.003822
3.92954 6.81970 8.65922 0.118431 -0.144148 0.077447
10.32638 8.63916 10.27861 -0.056231 -0.030106 -0.072812
14.42229 3.99635 5.32880 0.054549 -0.043203 -0.128573
13.11531 2.84316 8.42885 0.034920 0.045068 0.102950
10.26930 4.48005 6.01283 -0.080370 -0.187880 -0.042656
12.04887 2.75908 3.17632 0.090348 -0.074621 0.273080
-0.06221 10.63279 9.57797 0.011528 -0.186885 -0.131253
11.52809 5.03441 10.21444 0.062678 -0.104432 -0.135190
13.07940 8.53328 6.94089 0.205543 0.072728 -0.013430
7.43948 10.34501 8.52568 0.184773 0.155145 -0.000425
7.36062 7.04518 8.89183 -0.168064 0.067734 -0.039887
13.02040 -0.63898 3.30771 0.054900 0.070771 0.078614
8.29796 1.73034 3.31335 0.074673 -0.013339 0.064836
-----------------------------------------------------------------------------------
total drift: 0.011515 -0.018249 0.009946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -23.0066125747 eV
energy without entropy= -22.5612435286 energy(sigma->0) = -22.85815623
d Force =-0.6757568E+00[-0.494E+00,-0.858E+00] d Energy =-0.6760133E+00 0.257E-03
d Force = 0.1825100E+02[ 0.166E+02, 0.199E+02] d Ewald = 0.1825348E+02-0.248E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.490E-01 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 171.7186
eigenvalue spectrum of G is946.9164416.6755 53.0499 37.2969 26.3859 26.3859 5.8626 14.8417 18.0529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.7481521E+00 (-0.1345939E+02)
number of electron 63.9999994 magnetization
augmentation part -0.5460409 magnetization
free energy = -0.222584605533E+02 energy without entropy= -0.218249811755E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2004399E+01 (-0.8818054E+00)
number of electron 63.9999969 magnetization
augmentation part -0.2739904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1313
0.1313
free energy = -0.242628596041E+02 energy without entropy= -0.239691694047E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) : 0.8562378E+00 (-0.3772212E+00)
number of electron 63.9999982 magnetization
augmentation part -0.5967946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0982
0.1577 0.0387
free energy = -0.234066217859E+02 energy without entropy= -0.231152342583E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.5582378E+00 (-0.9676189E-01)
number of electron 64.0000015 magnetization
augmentation part -0.8935182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1485
0.3529 0.0657 0.0268
free energy = -0.228483839454E+02 energy without entropy= -0.224084434135E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4359774E-01 (-0.1897231E+00)
number of electron 63.9999978 magnetization
augmentation part -0.2746161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1532
0.4308 0.1129 0.0419 0.0270
free energy = -0.228919816876E+02 energy without entropy= -0.225819953781E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.7366043E-01 (-0.1074120E+00)
number of electron 63.9999993 magnetization
augmentation part -0.3489517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1441
0.4621 0.1388 0.0571 0.0283 0.0344
free energy = -0.228183212559E+02 energy without entropy= -0.224200880723E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5762894E-01 (-0.6082384E-01)
number of electron 63.9999986 magnetization
augmentation part -0.6378470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1460
0.4768 0.2003 0.1006 0.0419 0.0261 0.0305
free energy = -0.227606923143E+02 energy without entropy= -0.223509325151E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) : 0.3970998E-01 (-0.3361560E-01)
number of electron 63.9999981 magnetization
augmentation part -0.4446274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1447
0.4047 0.3370 0.1132 0.0625 0.0376 0.0262 0.0314
free energy = -0.227209823296E+02 energy without entropy= -0.223209485020E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2624706E-01 (-0.3136158E-01)
number of electron 63.9999988 magnetization
augmentation part -0.3932319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1542
0.4516 0.4516 0.1257 0.0820 0.0399 0.0312 0.0273 0.0243
free energy = -0.227472293935E+02 energy without entropy= -0.223794098473E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.5063164E-01 (-0.2288800E-01)
number of electron 63.9999986 magnetization
augmentation part -0.5090859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1792
0.5717 0.5717 0.1633 0.1105 0.0738 0.0407 0.0308 0.0267 0.0237
free energy = -0.226965977523E+02 energy without entropy= -0.222702113304E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.4308042E-02 (-0.7680250E-02)
number of electron 63.9999991 magnetization
augmentation part -0.5341213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2123
0.7139 0.7139 0.2601 0.1326 0.1095 0.0712 0.0405 0.0308 0.0266 0.0237
free energy = -0.226922897103E+02 energy without entropy= -0.222395474995E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3411522E-02 (-0.4041972E-02)
number of electron 63.9999993 magnetization
augmentation part -0.5570919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2522
0.9041 0.9041 0.3617 0.1841 0.1217 0.1054 0.0711 0.0405 0.0308 0.0267
0.0237
free energy = -0.226957012322E+02 energy without entropy= -0.222344575398E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2074597E-02 (-0.2421219E-02)
number of electron 63.9999995 magnetization
augmentation part -0.5741783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3001
1.1641 1.1641 0.4554 0.2469 0.1573 0.1170 0.1033 0.0711 0.0405 0.0308
0.0267 0.0237
free energy = -0.226936266355E+02 energy without entropy= -0.222317859654E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 14) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.2353144E-02 (-0.1534787E-02)
number of electron 63.9999993 magnetization
augmentation part -0.5690647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3204
1.2994 1.2994 0.4651 0.3404 0.2038 0.1457 0.1147 0.1034 0.0710 0.0405
0.0308 0.0267 0.0237
free energy = -0.226912734910E+02 energy without entropy= -0.222340274886E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1617071E-02 (-0.8023604E-03)
number of electron 63.9999993 magnetization
augmentation part -0.5628237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3339
1.7793 1.0571 0.4630 0.4630 0.2287 0.1562 0.1198 0.1134 0.1017 0.0710
0.0405 0.0308 0.0267 0.0237
free energy = -0.226928905622E+02 energy without entropy= -0.222364524203E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1491283E-03 (-0.4425365E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5559696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3462
2.0022 0.9747 0.5175 0.5175 0.3061 0.2049 0.1505 0.1187 0.1043 0.1043
0.0710 0.0405 0.0308 0.0267 0.0237
free energy = -0.226930396906E+02 energy without entropy= -0.222422083471E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 17) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2782507E-03 (-0.2560885E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5551774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3615
2.1646 0.8229 0.6777 0.6777 0.3860 0.2204 0.1726 0.1452 0.1177 0.1034
0.1034 0.0710 0.0405 0.0308 0.0267 0.0237
free energy = -0.226933179412E+02 energy without entropy= -0.222414259653E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1927794E-03 (-0.2112708E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5596560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3766
2.3067 0.9277 0.9277 0.5835 0.4223 0.2400 0.2039 0.1480 0.1271 0.1164
0.1040 0.1024 0.0710 0.0405 0.0308 0.0267 0.0237
free energy = -0.226935107206E+02 energy without entropy= -0.222399950625E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 19) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.1044601E-03 (-0.1328896E-03)
number of electron 63.9999993 magnetization
augmentation part -0.5603003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3852
2.3711 1.0408 1.0408 0.4847 0.4847 0.3281 0.2162 0.1883 0.1467 0.0405
0.0308 0.0267 0.0237 0.0710 0.1204 0.1143 0.1021 0.1029
free energy = -0.226934062605E+02 energy without entropy= -0.222399258144E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3696140E-04 (-0.5228093E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5576754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4046
2.4659 1.1625 1.1625 0.5574 0.5574 0.4109 0.2350 0.2022 0.1568 0.1488
0.0405 0.0308 0.0267 0.0237 0.0710 0.1190 0.1115 0.1016 0.1038
free energy = -0.226933692991E+02 energy without entropy= -0.222404371184E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 21) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3746449E-04 (-0.2483715E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5543550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4140
2.5467 1.2377 1.2377 0.6113 0.6113 0.4137 0.2645 0.2395 0.1950 0.0405
0.0308 0.0267 0.0237 0.0710 0.1525 0.1427 0.1190 0.1111 0.1014 0.1038
free energy = -0.226934067636E+02 energy without entropy= -0.222420990418E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1370085E-04 (-0.1268799E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5545619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4243
2.6450 1.3387 1.2792 0.6661 0.6661 0.3971 0.3971 0.2411 0.1990 0.0405
0.0308 0.0237 0.0267 0.1710 0.0710 0.1492 0.1343 0.1190 0.1103 0.1013
0.1039
free energy = -0.226934204645E+02 energy without entropy= -0.222418083965E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 23) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) : 0.2704389E-05 (-0.1444078E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5549489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4384
2.7871 1.5517 1.2589 0.7030 0.7030 0.4562 0.4562 0.2401 0.2165 0.2052
0.0405 0.0308 0.0267 0.0237 0.0710 0.1629 0.1488 0.1274 0.1189 0.1102
0.1038 0.1012
free energy = -0.226934177601E+02 energy without entropy= -0.222419004581E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 24) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4986490E-05 (-0.5940208E-05)
number of electron 63.9999992 magnetization
augmentation part -0.5549489 magnetization
free energy = -0.226934227466E+02 energy without entropy= -0.222411851166E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8229 2 -74.0436 3 -74.0118 4 -96.2704 5 -95.7502
6 -96.1653 7 -96.0456 8 -96.4519 9 -95.5410 10 -78.9172
11 -40.6944 12 -40.5480 13 -41.0837 14 -40.5133 15 -40.2251
16 -40.5088 17 -40.5753 18 -40.7345 19 -40.8481 20 -40.5062
21 -40.6406 22 -40.7304 23 -40.8231 24 -40.6353 25 -40.4654
26 -40.2227 27 -40.7363 28 -40.4572 29 -40.1910
E-fermi : -4.7946 XC(G=0): -3.3907 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6561 2.00000
2 -16.2854 2.00000
3 -16.2797 2.00000
4 -16.2262 2.00000
5 -12.6067 2.00000
6 -12.2274 2.00000
7 -11.7539 2.00000
8 -11.7111 2.00000
9 -11.6842 2.00000
10 -11.5664 2.00000
11 -7.2691 2.00000
12 -6.9321 2.00000
13 -5.3769 2.00030
14 -5.3197 2.00130
15 -5.3086 2.00169
16 -5.2323 2.00829
17 -5.1734 2.02219
18 -5.1192 2.04402
19 -5.0543 2.06941
20 -5.0297 2.07012
21 -5.0080 2.06152
22 -4.9927 2.04821
23 -4.9516 1.97228
24 -4.9470 1.95944
25 -4.8868 1.69591
26 -4.8861 1.69154
27 -4.8523 1.46675
28 -4.8473 1.42936
29 -4.8385 1.36205
30 -4.8259 1.26105
31 -4.8127 1.15284
32 -4.8008 1.05248
33 -4.7770 0.85177
34 -4.7679 0.77626
35 -4.7539 0.66313
36 -4.7479 0.61643
37 -4.7401 0.55700
38 -4.7060 0.32535
39 -4.6923 0.24751
40 -4.6901 0.23573
41 -4.6720 0.14832
42 -4.6422 0.04058
43 -4.6314 0.01205
44 -4.6280 0.00390
45 -4.5948 -0.05008
46 -4.5739 -0.06560
47 -4.5625 -0.06952
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6559 2.00000
2 -16.2854 2.00000
3 -16.2796 2.00000
4 -16.2262 2.00000
5 -12.6067 2.00000
6 -12.2273 2.00000
7 -11.7539 2.00000
8 -11.7111 2.00000
9 -11.6842 2.00000
10 -11.5665 2.00000
11 -7.2691 2.00000
12 -6.9321 2.00000
13 -5.4159 2.00010
14 -5.3221 2.00122
15 -5.2761 2.00346
16 -5.2148 2.01137
17 -5.1790 2.02039
18 -5.0754 2.06325
19 -5.0570 2.06884
20 -5.0343 2.07070
21 -5.0294 2.07007
22 -4.9689 2.01239
23 -4.9405 1.93954
24 -4.9363 1.92567
25 -4.9002 1.77035
26 -4.8800 1.65476
27 -4.8686 1.58124
28 -4.8471 1.42783
29 -4.8360 1.34206
30 -4.8298 1.29294
31 -4.8165 1.18459
32 -4.8077 1.11053
33 -4.7857 0.92482
34 -4.7768 0.85015
35 -4.7642 0.74578
36 -4.7445 0.59041
37 -4.7356 0.52401
38 -4.7293 0.47881
39 -4.7162 0.38941
40 -4.6974 0.27517
41 -4.6625 0.10925
42 -4.6549 0.08143
43 -4.6317 0.01278
44 -4.6078 -0.03374
45 -4.5923 -0.05257
46 -4.5811 -0.06156
47 -4.5673 -0.06822
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6559 2.00000
2 -16.2854 2.00000
3 -16.2796 2.00000
4 -16.2262 2.00000
5 -12.6066 2.00000
6 -12.2273 2.00000
7 -11.7539 2.00000
8 -11.7111 2.00000
9 -11.6842 2.00000
10 -11.5664 2.00000
11 -7.2692 2.00000
12 -6.9320 2.00000
13 -5.3720 2.00035
14 -5.3495 2.00062
15 -5.3102 2.00162
16 -5.2048 2.01350
17 -5.1483 2.03133
18 -5.1084 2.04900
19 -5.0700 2.06516
20 -5.0304 2.07022
21 -5.0275 2.06970
22 -4.9770 2.02690
23 -4.9648 2.00400
24 -4.9350 1.92125
25 -4.8917 1.72427
26 -4.8793 1.65023
27 -4.8671 1.57128
28 -4.8466 1.42396
29 -4.8367 1.34745
30 -4.8261 1.26335
31 -4.8124 1.15018
32 -4.8020 1.06261
33 -4.7718 0.80864
34 -4.7659 0.76032
35 -4.7571 0.68889
36 -4.7417 0.56963
37 -4.7316 0.49515
38 -4.7148 0.38082
39 -4.7008 0.29489
40 -4.6779 0.17517
41 -4.6694 0.13743
42 -4.6505 0.06653
43 -4.6259 -0.00062
44 -4.6140 -0.02386
45 -4.6024 -0.04118
46 -4.5874 -0.05691
47 -4.5582 -0.07031
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6558 2.00000
2 -16.2854 2.00000
3 -16.2796 2.00000
4 -16.2262 2.00000
5 -12.6066 2.00000
6 -12.2273 2.00000
7 -11.7539 2.00000
8 -11.7111 2.00000
9 -11.6842 2.00000
10 -11.5665 2.00000
11 -7.2691 2.00000
12 -6.9320 2.00000
13 -5.3939 2.00019
14 -5.3729 2.00034
15 -5.2900 2.00257
16 -5.1774 2.02091
17 -5.1277 2.04014
18 -5.0824 2.06054
19 -5.0577 2.06867
20 -5.0502 2.07009
21 -5.0191 2.06723
22 -4.9834 2.03665
23 -4.9625 1.99888
24 -4.9198 1.86289
25 -4.9024 1.78155
26 -4.8779 1.64188
27 -4.8667 1.56833
28 -4.8521 1.46480
29 -4.8422 1.39085
30 -4.8272 1.27226
31 -4.8165 1.18434
32 -4.8106 1.13514
33 -4.7897 0.95874
34 -4.7706 0.79883
35 -4.7544 0.66773
36 -4.7499 0.63229
37 -4.7462 0.60367
38 -4.7157 0.38639
39 -4.7110 0.35623
40 -4.6917 0.24434
41 -4.6721 0.14904
42 -4.6599 0.09943
43 -4.6343 0.01928
44 -4.6116 -0.02786
45 -4.6010 -0.04296
46 -4.5895 -0.05510
47 -4.5448 -0.07074
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.925 16.723 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.723 20.083 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.344 0.004 0.001 -10.184 0.006 0.001
0.000 0.000 0.004 -7.345 -0.001 0.006 -10.185 -0.001
-0.000 -0.000 0.001 -0.001 -7.342 0.001 -0.001 -10.181
0.000 0.000 -10.184 0.006 0.001 -13.474 0.009 0.002
0.000 0.000 0.006 -10.185 -0.001 0.009 -13.476 -0.001
-0.000 -0.000 0.001 -0.001 -10.181 0.002 -0.001 -13.470
total augmentation occupancy for first ion, spin component: 1
2.687 -0.319 -0.010 -0.006 0.015 0.000 0.002 -0.003
-0.319 0.042 0.012 -0.002 -0.007 -0.000 -0.000 0.000
-0.010 0.012 1.015 0.039 0.009 -0.002 -0.000 -0.001
-0.006 -0.002 0.039 1.010 -0.007 -0.000 -0.005 0.000
0.015 -0.007 0.009 -0.007 1.034 -0.001 0.000 -0.003
0.000 -0.000 -0.002 -0.000 -0.001 0.000 -0.000 0.000
0.002 -0.000 -0.000 -0.005 0.000 -0.000 0.000 -0.000
-0.003 0.000 -0.001 0.000 -0.003 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -256.34680 -126.81046 -337.18864 -41.81098 -19.41741 -0.23091
Hartree 309.21411 448.27108 272.22685 -31.68532 -17.76221 7.89951
E(xc) -193.15928 -193.08355 -193.24547 -0.00316 -0.06636 -0.04625
Local -689.90917 -954.02161 -554.55063 76.98521 37.66984 -1.23257
n-local 174.36105 167.52771 162.92016 -1.34654 -0.09505 -2.56683
augment -35.20054 -33.55918 -32.20720 0.27051 0.07309 0.68977
Kinetic 666.46499 666.43071 661.47104 -2.65654 1.01931 -3.63018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1063518 -19.7760136 -15.1045992 -0.2468215 1.4212166 0.8825527
in kB -14.1721128 -14.6688337 -11.2038178 -0.1830795 1.0541856 0.6546324
external PRESSURE = -13.3482548 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.901E+01 -.265E+01 -.195E+01 -.898E+01 0.302E+01 0.173E+01 -.111E+00 -.486E+00 0.398E+00 0.171E-02 -.825E-02 -.135E-01
0.124E+02 0.820E+00 -.818E+01 -.129E+02 -.640E+00 0.814E+01 0.639E+00 -.507E-01 0.311E-01 0.527E-02 0.459E-02 0.100E-03
-.336E+02 -.808E+01 0.142E+01 0.336E+02 0.832E+01 -.155E+01 -.171E+00 -.204E+00 0.158E+00 -.935E-02 0.384E-02 -.667E-02
-.784E+00 0.390E+01 -.920E+01 0.639E+00 -.381E+01 0.997E+01 0.132E-02 0.315E-02 -.104E+01 0.710E-02 0.694E-02 0.960E-02
-.253E+00 0.160E+02 0.128E+01 -.284E+01 -.179E+02 -.487E+00 0.310E+01 0.205E+01 -.831E+00 0.328E-02 -.503E-03 -.853E-02
-.712E+01 -.179E+01 -.800E+01 0.728E+01 0.194E+01 0.798E+01 -.151E+00 -.207E+00 -.219E-01 -.442E-02 -.516E-02 0.493E-02
-.107E+02 0.445E+01 -.599E+01 0.107E+02 -.487E+01 0.640E+01 -.125E+00 0.644E+00 -.562E+00 0.499E-02 -.432E-02 0.859E-02
0.112E+02 0.305E+01 0.151E+01 -.113E+02 -.307E+01 -.156E+01 0.274E+00 0.130E+00 0.381E-01 -.670E-02 -.655E-02 -.478E-02
0.302E+02 -.130E+02 0.860E+01 -.333E+02 0.142E+02 -.808E+01 0.300E+01 -.115E+01 -.548E+00 0.756E-02 -.569E-02 -.199E-02
0.259E+01 0.881E+01 0.107E+02 -.225E+01 -.847E+01 -.106E+02 -.323E+00 -.393E+00 0.244E-02 -.779E-03 0.637E-02 -.890E-02
-.959E+01 0.598E+01 0.712E+01 0.119E+02 -.779E+01 -.745E+01 -.229E+01 0.186E+01 0.397E+00 0.255E-02 -.262E-02 0.711E-04
-.301E+01 -.134E+01 0.190E+01 0.296E+01 0.132E+01 -.185E+01 -.691E-02 0.126E-01 -.104E-01 -.149E-02 0.116E-02 0.233E-03
-.205E+02 -.329E+01 0.587E+01 0.230E+02 0.439E+01 -.648E+01 -.257E+01 -.113E+01 0.675E+00 0.123E-02 -.193E-03 -.167E-02
0.327E+01 -.581E+00 -.176E+01 -.320E+01 0.490E+00 0.181E+01 -.699E-02 0.138E-01 -.142E-01 -.162E-02 -.746E-03 0.112E-02
-.205E+01 -.165E+01 0.427E+00 0.194E+01 0.169E+01 -.413E+00 0.706E-03 0.398E-01 0.815E-01 0.160E-02 -.840E-03 0.128E-02
-.601E+01 -.486E+01 0.242E+01 0.602E+01 0.473E+01 -.240E+01 -.243E-01 0.943E-01 -.714E-02 -.757E-03 -.384E-03 -.112E-02
-.342E+01 -.189E+01 -.358E+01 0.350E+01 0.178E+01 0.360E+01 0.255E-02 -.369E-01 0.537E-01 -.721E-03 0.770E-03 -.443E-04
0.262E+01 -.272E+00 -.261E+01 -.265E+01 0.171E+00 0.256E+01 -.147E-01 0.124E-01 -.106E-01 -.394E-04 0.277E-02 -.264E-03
0.649E+01 -.842E-01 0.124E+01 -.652E+01 -.784E-02 -.134E+01 -.183E-01 -.460E-02 -.199E-01 0.174E-02 0.160E-02 -.491E-02
0.409E+01 -.108E+01 -.201E+01 -.407E+01 0.112E+01 0.201E+01 0.570E-02 -.299E-01 0.249E-01 -.141E-02 -.564E-03 0.842E-04
-.761E+00 -.177E+01 0.995E+00 0.714E+00 0.165E+01 -.103E+01 -.137E-01 -.520E-01 0.127E-01 -.788E-03 -.844E-03 -.300E-02
0.279E+01 -.120E+01 0.335E+01 -.268E+01 0.117E+01 -.310E+01 0.121E-01 -.293E-02 0.243E-01 -.362E-03 -.117E-02 -.625E-03
0.208E+01 -.249E+01 -.446E+01 -.209E+01 0.233E+01 0.431E+01 0.327E-01 0.298E-01 -.158E-02 -.709E-03 -.319E-02 0.164E-02
0.349E+01 0.232E+00 -.264E+01 -.348E+01 -.261E+00 0.252E+01 -.355E-01 -.456E-01 0.977E-02 0.171E-03 0.196E-02 0.154E-02
0.708E+01 0.177E+01 0.764E+00 -.688E+01 -.174E+01 -.736E+00 0.190E-01 0.331E-01 -.736E-01 -.679E-04 0.354E-03 0.362E-03
-.132E+01 0.149E+01 -.886E+00 0.142E+01 -.143E+01 0.922E+00 0.658E-02 0.940E-01 -.530E-02 0.164E-02 0.172E-03 0.188E-03
-.246E+01 -.157E+01 -.308E+01 0.235E+01 0.163E+01 0.304E+01 -.173E-01 -.349E-01 0.289E-01 -.145E-02 0.198E-02 0.411E-03
0.584E+01 -.151E+01 0.474E+01 -.580E+01 0.157E+01 -.474E+01 0.194E-01 -.408E-01 0.273E-01 -.112E-02 0.182E-02 -.263E-03
-.276E+01 0.149E+01 0.323E+01 0.285E+01 -.149E+01 -.316E+01 -.194E-01 -.333E-01 0.870E-02 0.920E-03 -.584E-03 0.713E-04
-----------------------------------------------------------------------------------------------
-.121E+01 -.111E+01 0.120E+01 -.444E-14 -.977E-14 0.888E-15 0.121E+01 0.111E+01 -.117E+01 0.799E-02 -.728E-02 -.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.36848 12.08928 6.42277 -0.077182 -0.126645 0.165535
14.70093 7.34372 9.91632 0.122070 0.134410 -0.006801
6.38897 5.42746 5.31466 -0.129410 0.036469 0.026669
1.50284 3.57258 10.53369 -0.136315 0.099182 -0.261914
4.06946 1.10533 5.26943 0.002259 0.090938 -0.050777
7.83220 2.82802 10.55107 0.000360 -0.059817 -0.033194
4.18006 -0.29016 11.00984 -0.047910 0.214234 -0.148401
10.57657 0.05068 6.73823 0.127066 0.103225 -0.021089
0.03436 8.64529 3.80743 -0.027577 0.054733 -0.030817
2.61227 5.44093 4.46720 0.010194 -0.039884 0.048650
1.23142 7.69124 3.58963 0.002125 0.049790 0.068628
7.77981 7.91308 1.86275 -0.064572 -0.000525 0.047242
5.45377 1.70150 4.91358 -0.119752 -0.036363 0.062534
12.28566 11.97662 11.73868 0.066776 -0.077728 0.036297
1.51370 9.03866 0.50817 -0.106904 0.077549 0.096285
4.44511 8.69620 4.06941 -0.010044 -0.039476 0.009753
3.90020 6.87408 8.63376 0.086956 -0.146452 0.076426
10.35335 8.61152 10.31338 -0.045145 -0.084992 -0.062835
14.35959 3.99385 5.31476 -0.047928 -0.094833 -0.120343
13.09203 2.85710 8.39645 0.023610 0.009547 0.032004
10.30819 4.55740 6.05532 -0.061534 -0.170787 -0.023508
12.05764 2.81621 3.07694 0.117148 -0.031502 0.272724
-0.06963 10.69283 9.59498 0.016019 -0.141161 -0.149318
11.46614 5.08815 10.28642 -0.024415 -0.072778 -0.104552
13.02582 8.44770 6.92973 0.212105 0.067940 -0.045103
7.34691 10.31133 8.52818 0.107098 0.155803 0.030576
7.40976 6.98273 8.90817 -0.129478 0.028193 -0.014811
12.99578 -0.68295 3.24718 0.061444 0.029280 0.026365
8.25798 1.70852 3.27882 0.072937 -0.028351 0.073775
-----------------------------------------------------------------------------------
total drift: -0.000226 -0.006579 0.005711
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.6934227466 eV
energy without entropy= -22.2411851166 energy(sigma->0) = -22.54267687
d Force =-0.3128143E+00[-0.243E+00,-0.383E+00] d Energy =-0.3131898E+00 0.376E-03
d Force = 0.9168536E+01[ 0.856E+01, 0.978E+01] d Ewald = 0.9174823E+01-0.629E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.373E-01 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 125.3566
eigenvalue spectrum of G is617.4806226.3571 46.3145 46.3145 7.3082 18.8187 18.8187 21.4411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5557654E-01 (-0.2001587E+01)
number of electron 63.9999998 magnetization
augmentation part -0.5460566 magnetization
free energy = -0.227489943021E+02 energy without entropy= -0.222992630805E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.2412250E+00 (-0.9528688E-01)
number of electron 63.9999998 magnetization
augmentation part -0.7762524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0303
0.0303
free energy = -0.229902192605E+02 energy without entropy= -0.225874965010E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.2080107E+00 (-0.4523719E-01)
number of electron 64.0000004 magnetization
augmentation part -0.5907671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0756
0.1254 0.0257
free energy = -0.227822085468E+02 energy without entropy= -0.223378503945E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.6670201E-01 (-0.4543786E-01)
number of electron 63.9999987 magnetization
augmentation part -0.3344131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1273
0.3278 0.0313 0.0228
free energy = -0.228489105597E+02 energy without entropy= -0.224811177009E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4445392E-01 (-0.1898822E-01)
number of electron 63.9999999 magnetization
augmentation part -0.5422061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1231
0.4002 0.0446 0.0216 0.0260
free energy = -0.228044566364E+02 energy without entropy= -0.223456066318E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.2639680E-02 (-0.1800820E-01)
number of electron 63.9999997 magnetization
augmentation part -0.6508539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1528
0.5667 0.1227 0.0318 0.0239 0.0187
free energy = -0.228018169569E+02 energy without entropy= -0.223465008527E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7419935E-02 (-0.2067418E-01)
number of electron 63.9999995 magnetization
augmentation part -0.5473677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1427
0.6131 0.1423 0.0343 0.0258 0.0223 0.0185
free energy = -0.228092368917E+02 energy without entropy= -0.223893340977E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2623153E-01 (-0.1170267E-01)
number of electron 63.9999998 magnetization
augmentation part -0.5505443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1556
0.6481 0.2345 0.1089 0.0328 0.0251 0.0218 0.0182
free energy = -0.227830053603E+02 energy without entropy= -0.223355456021E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5494617E-02 (-0.3224860E-02)
number of electron 63.9999998 magnetization
augmentation part -0.5446067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1653
0.5548 0.4526 0.1312 0.0860 0.0328 0.0250 0.0217 0.0182
free energy = -0.227884999774E+02 energy without entropy= -0.223416963652E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) : 0.4829238E-03 (-0.1358999E-02)
number of electron 63.9999998 magnetization
augmentation part -0.5531666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2160
0.7414 0.7414 0.1757 0.1163 0.0719 0.0328 0.0250 0.0217 0.0182
free energy = -0.227880170536E+02 energy without entropy= -0.223361031637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2430916E-03 (-0.1151304E-02)
number of electron 63.9999997 magnetization
augmentation part -0.5429371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2813
1.0881 1.0881 0.2282 0.1396 0.1025 0.0683 0.0328 0.0250 0.0217 0.0182
free energy = -0.227882601452E+02 energy without entropy= -0.223456335186E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.6103749E-03 (-0.6366767E-03)
number of electron 63.9999998 magnetization
augmentation part -0.5565698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3304
1.7357 1.0234 0.2962 0.1848 0.1289 0.0999 0.0678 0.0328 0.0250 0.0217
0.0182
free energy = -0.227876497703E+02 energy without entropy= -0.223365714497E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 13) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.2313596E-03 (-0.3965023E-03)
number of electron 63.9999998 magnetization
augmentation part -0.5620382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3436
2.0434 0.9656 0.3617 0.2169 0.1493 0.1214 0.0992 0.0678 0.0328 0.0250
0.0182 0.0217
free energy = -0.227874184107E+02 energy without entropy= -0.223338542131E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3298531E-04 (-0.1699998E-03)
number of electron 63.9999998 magnetization
augmentation part -0.5606331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3476
2.1842 0.9316 0.4320 0.2647 0.1929 0.1352 0.1146 0.0980 0.0678 0.0328
0.0250 0.0182 0.0217
free energy = -0.227873854254E+02 energy without entropy= -0.223353885030E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 15) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.2204102E-04 (-0.7723536E-04)
number of electron 63.9999998 magnetization
augmentation part -0.5599938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3431
2.2182 0.9094 0.3912 0.3912 0.2189 0.1729 0.1286 0.1096 0.0981 0.0678
0.0328 0.0182 0.0250 0.0217
free energy = -0.227873633844E+02 energy without entropy= -0.223362213191E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2588483E-04 (-0.5369061E-04)
number of electron 63.9999998 magnetization
augmentation part -0.5570098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3676
2.2665 0.8192 0.8192 0.5312 0.2549 0.1934 0.0328 0.0250 0.0182 0.0217
0.0678 0.1358 0.1243 0.0982 0.1054
free energy = -0.227873892692E+02 energy without entropy= -0.223366706293E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 17) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.1696118E-04 (-0.3321741E-04)
number of electron 63.9999998 magnetization
augmentation part -0.5559239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3884
2.3498 1.0416 1.0416 0.5137 0.2638 0.2099 0.1728 0.0328 0.0182 0.0250
0.0217 0.1360 0.0678 0.1186 0.0980 0.1027
free energy = -0.227874062304E+02 energy without entropy= -0.223376113423E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1378002E-04 (-0.1478126E-04)
number of electron 63.9999998 magnetization
augmentation part -0.5559990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3907
2.3845 1.1142 1.1142 0.4960 0.2783 0.2783 0.1941 0.1643 0.0328 0.0182
0.0250 0.0217 0.0678 0.1324 0.1189 0.0982 0.1034
free energy = -0.227873924504E+02 energy without entropy= -0.223370399297E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 19) ---------------------------------------
eigenvalue-minimisations : 339
total energy-change (2. order) : 0.3402165E-05 (-0.4031183E-05)
number of electron 63.9999998 magnetization
augmentation part -0.5559990 magnetization
free energy = -0.227873890482E+02 energy without entropy= -0.223372988844E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8229 2 -74.0436 3 -74.0115 4 -96.2739 5 -95.7367
6 -96.1620 7 -96.0436 8 -96.4575 9 -95.5342 10 -78.9172
11 -40.6923 12 -40.5527 13 -41.1584 14 -40.5105 15 -40.2269
16 -40.5190 17 -40.5728 18 -40.7428 19 -40.8575 20 -40.5195
21 -40.6441 22 -40.7343 23 -40.8240 24 -40.6341 25 -40.4649
26 -40.2393 27 -40.7529 28 -40.4491 29 -40.1999
E-fermi : -4.7958 XC(G=0): -3.3882 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6563 2.00000
2 -16.2864 2.00000
3 -16.2804 2.00000
4 -16.2277 2.00000
5 -12.6513 2.00000
6 -12.2169 2.00000
7 -11.7564 2.00000
8 -11.7106 2.00000
9 -11.6840 2.00000
10 -11.5601 2.00000
11 -7.2811 2.00000
12 -6.9304 2.00000
13 -5.3946 2.00019
14 -5.3289 2.00107
15 -5.3210 2.00130
16 -5.2369 2.00779
17 -5.1719 2.02309
18 -5.1185 2.04490
19 -5.0559 2.06933
20 -5.0318 2.07025
21 -5.0132 2.06390
22 -4.9940 2.04829
23 -4.9574 1.98400
24 -4.9471 1.95596
25 -4.8893 1.70308
26 -4.8850 1.67760
27 -4.8563 1.48652
28 -4.8475 1.42184
29 -4.8411 1.37219
30 -4.8264 1.25565
31 -4.8137 1.15042
32 -4.8021 1.05278
33 -4.7789 0.85730
34 -4.7701 0.78417
35 -4.7553 0.66488
36 -4.7479 0.60724
37 -4.7408 0.55317
38 -4.7087 0.33453
39 -4.6910 0.23363
40 -4.6906 0.23186
41 -4.6730 0.14747
42 -4.6433 0.04035
43 -4.6374 0.02391
44 -4.6259 -0.00334
45 -4.5962 -0.04989
46 -4.5712 -0.06729
47 -4.5593 -0.07033
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6562 2.00000
2 -16.2864 2.00000
3 -16.2804 2.00000
4 -16.2277 2.00000
5 -12.6512 2.00000
6 -12.2169 2.00000
7 -11.7564 2.00000
8 -11.7106 2.00000
9 -11.6841 2.00000
10 -11.5602 2.00000
11 -7.2811 2.00000
12 -6.9304 2.00000
13 -5.4299 2.00007
14 -5.3332 2.00097
15 -5.2904 2.00261
16 -5.2174 2.01111
17 -5.1781 2.02106
18 -5.0723 2.06479
19 -5.0605 2.06829
20 -5.0444 2.07082
21 -5.0381 2.07086
22 -4.9700 2.01198
23 -4.9386 1.92923
24 -4.9341 1.91371
25 -4.8984 1.75433
26 -4.8811 1.65377
27 -4.8693 1.57755
28 -4.8486 1.42951
29 -4.8393 1.35823
30 -4.8300 1.28442
31 -4.8206 1.20751
32 -4.8085 1.10666
33 -4.7880 0.93374
34 -4.7775 0.84580
35 -4.7660 0.75098
36 -4.7443 0.57993
37 -4.7368 0.52397
38 -4.7321 0.49013
39 -4.7164 0.38269
40 -4.6979 0.27124
41 -4.6673 0.12342
42 -4.6561 0.08118
43 -4.6312 0.00858
44 -4.6074 -0.03611
45 -4.5942 -0.05192
46 -4.5817 -0.06196
47 -4.5635 -0.06957
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6562 2.00000
2 -16.2864 2.00000
3 -16.2804 2.00000
4 -16.2277 2.00000
5 -12.6512 2.00000
6 -12.2169 2.00000
7 -11.7564 2.00000
8 -11.7106 2.00000
9 -11.6841 2.00000
10 -11.5602 2.00000
11 -7.2812 2.00000
12 -6.9304 2.00000
13 -5.3844 2.00026
14 -5.3681 2.00040
15 -5.3208 2.00130
16 -5.2031 2.01418
17 -5.1491 2.03151
18 -5.1060 2.05068
19 -5.0729 2.06458
20 -5.0369 2.07080
21 -5.0295 2.06986
22 -4.9793 2.02860
23 -4.9650 2.00168
24 -4.9384 1.92850
25 -4.8932 1.72548
26 -4.8825 1.66259
27 -4.8700 1.58258
28 -4.8479 1.42440
29 -4.8391 1.35701
30 -4.8268 1.25901
31 -4.8119 1.13523
32 -4.8054 1.08106
33 -4.7742 0.81777
34 -4.7673 0.76139
35 -4.7586 0.69072
36 -4.7422 0.56350
37 -4.7315 0.48554
38 -4.7150 0.37392
39 -4.6985 0.27475
40 -4.6792 0.17543
41 -4.6706 0.13712
42 -4.6525 0.06907
43 -4.6284 0.00202
44 -4.6166 -0.02141
45 -4.6029 -0.04206
46 -4.5840 -0.06045
47 -4.5563 -0.07068
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6561 2.00000
2 -16.2864 2.00000
3 -16.2804 2.00000
4 -16.2277 2.00000
5 -12.6512 2.00000
6 -12.2169 2.00000
7 -11.7564 2.00000
8 -11.7106 2.00000
9 -11.6841 2.00000
10 -11.5602 2.00000
11 -7.2811 2.00000
12 -6.9303 2.00000
13 -5.4099 2.00013
14 -5.3807 2.00028
15 -5.3058 2.00185
16 -5.1752 2.02200
17 -5.1282 2.04046
18 -5.0818 2.06127
19 -5.0619 2.06795
20 -5.0545 2.06959
21 -5.0267 2.06925
22 -4.9873 2.04024
23 -4.9636 1.99861
24 -4.9202 1.85931
25 -4.9013 1.76957
26 -4.8796 1.64453
27 -4.8693 1.57781
28 -4.8531 1.46315
29 -4.8434 1.39003
30 -4.8292 1.27788
31 -4.8203 1.20551
32 -4.8107 1.12517
33 -4.7906 0.95540
34 -4.7712 0.79350
35 -4.7556 0.66693
36 -4.7496 0.62042
37 -4.7471 0.60123
38 -4.7155 0.37746
39 -4.7111 0.34952
40 -4.6907 0.23215
41 -4.6759 0.16042
42 -4.6627 0.10559
43 -4.6344 0.01640
44 -4.6149 -0.02436
45 -4.6016 -0.04368
46 -4.5865 -0.05866
47 -4.5446 -0.07062
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.925 16.722 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.722 20.083 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.343 0.004 0.001 -10.183 0.006 0.001
0.000 0.000 0.004 -7.345 -0.001 0.006 -10.185 -0.001
-0.000 -0.000 0.001 -0.001 -7.342 0.001 -0.001 -10.181
0.000 0.000 -10.183 0.006 0.001 -13.474 0.010 0.002
0.000 0.000 0.006 -10.185 -0.001 0.010 -13.476 -0.001
-0.000 -0.000 0.001 -0.001 -10.181 0.002 -0.001 -13.471
total augmentation occupancy for first ion, spin component: 1
2.688 -0.319 -0.011 -0.006 0.016 0.000 0.002 -0.003
-0.319 0.043 0.013 -0.002 -0.008 -0.000 -0.000 0.001
-0.011 0.013 1.016 0.041 0.010 -0.003 -0.000 -0.001
-0.006 -0.002 0.041 1.010 -0.007 -0.000 -0.005 0.000
0.016 -0.008 0.010 -0.007 1.031 -0.001 0.000 -0.003
0.000 -0.000 -0.003 -0.000 -0.001 0.000 -0.000 0.000
0.002 -0.000 -0.000 -0.005 0.000 -0.000 0.000 -0.000
-0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -257.33899 -121.52260 -336.87453 -41.32230 -19.53901 -1.49280
Hartree 308.26695 453.53534 272.74418 -31.53835 -17.80375 7.16164
E(xc) -193.18218 -193.09584 -193.26068 -0.01126 -0.06605 -0.04468
Local -687.83034 -964.60464 -555.32278 76.50257 37.82398 0.93236
n-local 174.34330 167.45745 162.86613 -1.34052 -0.16240 -2.74836
augment -35.17734 -33.54431 -32.18729 0.28340 0.08720 0.72506
Kinetic 666.59186 666.45744 661.48899 -2.58574 1.08238 -3.65626
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8574479 -19.8478669 -15.0766833 -0.0122089 1.4223484 0.8769611
in kB -13.9874887 -14.7221307 -11.1831112 -0.0090560 1.0550252 0.6504848
external PRESSURE = -13.2975769 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.935E+01 -.251E+01 -.188E+01 -.936E+01 0.290E+01 0.163E+01 -.664E-01 -.511E+00 0.403E+00 0.145E-01 -.271E-02 0.661E-02
0.126E+02 0.819E+00 -.860E+01 -.131E+02 -.562E+00 0.857E+01 0.616E+00 -.154E+00 0.271E-01 0.572E-02 -.117E-01 -.223E-02
-.336E+02 -.801E+01 0.170E+01 0.336E+02 0.825E+01 -.184E+01 -.158E+00 -.206E+00 0.163E+00 0.207E-01 -.305E-02 0.874E-02
-.741E+00 0.366E+01 -.980E+01 0.569E+00 -.354E+01 0.106E+02 0.539E-01 -.215E-01 -.106E+01 0.196E-03 -.348E-02 -.808E-02
-.510E+00 0.158E+02 0.142E+01 -.250E+01 -.177E+02 -.598E+00 0.281E+01 0.195E+01 -.812E+00 0.275E-03 -.519E-02 0.812E-02
-.739E+01 -.177E+01 -.828E+01 0.757E+01 0.196E+01 0.830E+01 -.203E+00 -.286E+00 -.457E-01 0.266E-03 0.757E-03 -.383E-02
-.110E+02 0.453E+01 -.676E+01 0.112E+02 -.501E+01 0.718E+01 -.223E+00 0.721E+00 -.556E+00 -.664E-02 0.452E-02 -.986E-02
0.114E+02 0.306E+01 0.157E+01 -.116E+02 -.312E+01 -.159E+01 0.308E+00 0.168E+00 -.109E-01 0.603E-04 0.342E-02 -.460E-02
0.302E+02 -.126E+02 0.893E+01 -.332E+02 0.137E+02 -.838E+01 0.304E+01 -.109E+01 -.568E+00 -.570E-02 0.139E-01 0.602E-02
0.245E+01 0.880E+01 0.113E+02 -.213E+01 -.846E+01 -.112E+02 -.305E+00 -.356E+00 -.405E-02 0.118E-02 -.584E-02 0.128E-01
-.953E+01 0.606E+01 0.719E+01 0.118E+02 -.786E+01 -.752E+01 -.228E+01 0.186E+01 0.403E+00 -.399E-02 0.782E-02 -.314E-03
-.304E+01 -.135E+01 0.196E+01 0.297E+01 0.134E+01 -.190E+01 -.692E-02 0.125E-01 -.968E-02 0.729E-03 -.533E-03 0.124E-02
-.207E+02 -.340E+01 0.638E+01 0.234E+02 0.462E+01 -.711E+01 -.263E+01 -.116E+01 0.741E+00 0.398E-04 -.941E-03 0.172E-02
0.342E+01 -.685E+00 -.198E+01 -.334E+01 0.586E+00 0.200E+01 -.637E-02 0.138E-01 -.176E-01 -.526E-03 0.239E-02 0.151E-02
-.203E+01 -.159E+01 0.391E+00 0.192E+01 0.163E+01 -.378E+00 0.653E-03 0.410E-01 0.800E-01 0.123E-02 0.955E-03 -.153E-02
-.608E+01 -.484E+01 0.252E+01 0.610E+01 0.470E+01 -.251E+01 -.236E-01 0.940E-01 -.685E-02 0.284E-02 0.316E-02 0.140E-02
-.347E+01 -.190E+01 -.362E+01 0.356E+01 0.179E+01 0.365E+01 0.302E-02 -.395E-01 0.543E-01 0.286E-03 -.640E-04 0.696E-03
0.261E+01 -.216E+00 -.264E+01 -.264E+01 0.128E+00 0.259E+01 -.149E-01 0.131E-01 -.105E-01 -.111E-02 -.258E-02 -.462E-03
0.635E+01 -.265E+00 0.141E+01 -.640E+01 0.163E+00 -.147E+01 -.186E-01 -.733E-02 -.131E-01 -.201E-02 -.241E-02 0.114E-02
0.426E+01 -.109E+01 -.205E+01 -.422E+01 0.114E+01 0.203E+01 0.839E-02 -.292E-01 0.218E-01 0.783E-03 0.202E-03 0.126E-02
-.709E+00 -.186E+01 0.997E+00 0.666E+00 0.173E+01 -.104E+01 -.140E-01 -.546E-01 0.131E-01 -.183E-02 0.119E-02 0.671E-03
0.277E+01 -.124E+01 0.353E+01 -.268E+01 0.121E+01 -.328E+01 0.103E-01 -.525E-02 0.249E-01 -.782E-04 0.198E-03 0.185E-03
0.216E+01 -.233E+01 -.454E+01 -.218E+01 0.219E+01 0.441E+01 0.346E-01 0.337E-01 -.456E-04 0.328E-02 0.976E-03 -.311E-02
0.372E+01 0.338E+00 -.271E+01 -.368E+01 -.345E+00 0.259E+01 -.315E-01 -.433E-01 0.943E-02 -.826E-03 -.143E-02 -.328E-03
0.718E+01 0.181E+01 0.704E+00 -.699E+01 -.177E+01 -.684E+00 0.186E-01 0.337E-01 -.753E-01 -.108E-04 -.228E-03 -.871E-03
-.136E+01 0.146E+01 -.936E+00 0.146E+01 -.142E+01 0.971E+00 0.719E-02 0.915E-01 -.625E-02 -.180E-02 0.762E-03 -.146E-02
-.253E+01 -.148E+01 -.314E+01 0.241E+01 0.157E+01 0.309E+01 -.180E-01 -.308E-01 0.277E-01 0.826E-04 -.162E-02 -.173E-02
0.594E+01 -.163E+01 0.488E+01 -.589E+01 0.169E+01 -.486E+01 0.218E-01 -.435E-01 0.306E-01 0.296E-03 0.598E-03 0.210E-02
-.266E+01 0.149E+01 0.330E+01 0.276E+01 -.149E+01 -.323E+01 -.180E-01 -.342E-01 0.937E-02 -.758E-03 0.258E-04 0.599E-03
-----------------------------------------------------------------------------------------------
-.932E+00 -.981E+00 0.117E+01 -.488E-14 -.711E-14 0.844E-14 0.913E+00 0.959E+00 -.119E+01 0.272E-01 -.955E-03 0.164E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.41181 12.07369 6.43701 -0.057177 -0.132142 0.165403
14.70182 7.33860 9.91726 0.116634 0.092701 -0.006478
6.39427 5.42366 5.31909 -0.123214 0.035819 0.028880
1.49456 3.58173 10.48860 -0.118182 0.090488 -0.264665
4.05377 1.10158 5.29136 -0.204835 -0.006883 0.014388
7.81668 2.79742 10.53610 -0.022180 -0.086663 -0.037292
4.11108 -0.25972 10.95220 -0.085650 0.238564 -0.147085
10.59514 0.06307 6.72923 0.139782 0.114760 -0.036081
0.02544 8.66505 3.82893 -0.031845 0.061843 -0.015681
2.60366 5.44810 4.46980 0.016129 -0.028441 0.049015
1.22153 7.70759 3.60605 -0.008939 0.065371 0.066399
7.76705 7.91333 1.87366 -0.068098 -0.000666 0.052119
5.41803 1.69079 4.91322 0.070879 0.050765 0.007217
12.31954 11.92311 11.67914 0.071214 -0.081912 -0.000664
1.50302 9.05527 0.52515 -0.103957 0.082561 0.090776
4.44373 8.69261 4.06740 -0.009959 -0.043224 0.009468
3.91508 6.85206 8.64693 0.095055 -0.150738 0.078208
10.33593 8.61243 10.29993 -0.047343 -0.076293 -0.063309
14.34531 3.96655 5.37397 -0.067199 -0.111015 -0.071400
13.10981 2.88095 8.33803 0.042636 0.022635 -0.002363
10.30414 4.52438 6.05063 -0.058634 -0.185777 -0.026564
12.05176 2.80169 3.12483 0.101848 -0.040551 0.277744
-0.03821 10.69972 9.59535 0.014884 -0.107802 -0.142680
11.49410 5.09341 10.27346 -0.000754 -0.051264 -0.106169
13.03946 8.48876 6.94593 0.214521 0.070855 -0.055465
7.35880 10.30706 8.54010 0.109619 0.133056 0.027263
7.39543 7.00933 8.90164 -0.138908 0.058471 -0.020958
13.01678 -0.68235 3.26256 0.072789 0.014110 0.051167
8.26987 1.71901 3.28941 0.080883 -0.028628 0.078806
-----------------------------------------------------------------------------------
total drift: 0.008488 -0.023312 -0.002292
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.7873890482 eV
energy without entropy= -22.3372988844 energy(sigma->0) = -22.63735899
d Force = 0.9428655E-01[ 0.103E+00, 0.857E-01] d Energy = 0.9396630E-01 0.320E-03
d Force =-0.4610145E+01[-0.474E+01,-0.448E+01] d Ewald =-0.4609783E+01-0.362E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.386E-01 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 152.9036
eigenvalue spectrum of G is925.3417134.1671 51.1803 51.1803 25.2923 25.2923 5.3873 5.3873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9052566E-02 (-0.1046650E+01)
number of electron 63.9999980 magnetization
augmentation part -0.5481294 magnetization
free energy = -0.227964450162E+02 energy without entropy= -0.223461929245E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.2396431E+00 (-0.8007593E-01)
number of electron 63.9999972 magnetization
augmentation part -0.6492993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0264
0.0264
free energy = -0.230360881032E+02 energy without entropy= -0.226493992545E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) : 0.2423492E+00 (-0.3932125E-01)
number of electron 63.9999984 magnetization
augmentation part -0.6310268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0594
0.0940 0.0248
free energy = -0.227937389210E+02 energy without entropy= -0.223185344300E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4494223E-01 (-0.2456894E-01)
number of electron 63.9999970 magnetization
augmentation part -0.4102561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1097
0.2786 0.0280 0.0226
free energy = -0.228386811480E+02 energy without entropy= -0.224404513010E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1262175E-01 (-0.1630474E-01)
number of electron 63.9999983 magnetization
augmentation part -0.5251124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1195
0.3843 0.0473 0.0257 0.0209
free energy = -0.228260593954E+02 energy without entropy= -0.223758701059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.3025386E-02 (-0.1034981E-01)
number of electron 63.9999978 magnetization
augmentation part -0.6208408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1315
0.4988 0.0869 0.0285 0.0243 0.0191
free energy = -0.228290847816E+02 energy without entropy= -0.223866902567E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4024729E-03 (-0.1115172E-01)
number of electron 63.9999980 magnetization
augmentation part -0.5784773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1292
0.5636 0.1110 0.0342 0.0263 0.0219 0.0183
free energy = -0.228294872545E+02 energy without entropy= -0.223850998912E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1367333E-01 (-0.7560519E-02)
number of electron 63.9999979 magnetization
augmentation part -0.5408588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1353
0.6068 0.1698 0.0737 0.0322 0.0255 0.0214 0.0178
free energy = -0.228158139217E+02 energy without entropy= -0.223643141192E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5823095E-03 (-0.2477243E-02)
number of electron 63.9999979 magnetization
augmentation part -0.5511557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1429
0.5584 0.2915 0.1281 0.0683 0.0318 0.0257 0.0213 0.0178
free energy = -0.228163962312E+02 energy without entropy= -0.223650543233E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3703416E-03 (-0.6814407E-03)
number of electron 63.9999979 magnetization
augmentation part -0.5500193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1787
0.5746 0.5746 0.1812 0.1132 0.0677 0.0318 0.0257 0.0213 0.0178
free energy = -0.228167665727E+02 energy without entropy= -0.223656306178E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1510409E-03 (-0.3488337E-03)
number of electron 63.9999979 magnetization
augmentation part -0.5526511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2525
0.9361 0.9361 0.2479 0.1360 0.1050 0.0677 0.0318 0.0257 0.0213 0.0178
free energy = -0.228169176136E+02 energy without entropy= -0.223636974941E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8283754E-04 (-0.2752383E-03)
number of electron 63.9999979 magnetization
augmentation part -0.5510147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3092
1.2478 1.2478 0.3308 0.1798 0.1303 0.1002 0.0677 0.0318 0.0257 0.0213
0.0178
free energy = -0.228168347760E+02 energy without entropy= -0.223652227340E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.5672633E-04 (-0.1915102E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5570759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3205
1.7429 1.0007 0.3540 0.2096 0.1469 0.1280 0.0992 0.0677 0.0318 0.0257
0.0213 0.0178
free energy = -0.228167780497E+02 energy without entropy= -0.223623462826E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 14) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.3017319E-04 (-0.7598358E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5567521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3281
1.8888 0.9585 0.3589 0.3589 0.1808 0.1396 0.1161 0.0993 0.0677 0.0318
0.0257 0.0213 0.0178
free energy = -0.228167478765E+02 energy without entropy= -0.223638582439E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2400930E-04 (-0.5167768E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5585562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3432
2.0044 0.8995 0.5081 0.5081 0.1998 0.1784 0.1311 0.1118 0.0987 0.0677
0.0318 0.0257 0.0178 0.0213
free energy = -0.228167718858E+02 energy without entropy= -0.223627912287E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2328711E-04 (-0.3646846E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5571246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3838
2.2739 0.9670 0.9670 0.4802 0.2506 0.1878 0.0318 0.0257 0.0213 0.0178
0.0677 0.1362 0.1260 0.0986 0.1055
free energy = -0.228167951729E+02 energy without entropy= -0.223639158805E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1306611E-04 (-0.2717352E-04)
number of electron 63.9999979 magnetization
augmentation part -0.5557695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3919
2.4384 1.0183 1.0183 0.4807 0.2861 0.2137 0.1865 0.0178 0.0213 0.0257
0.0318 0.0677 0.1354 0.1251 0.0982 0.1051
free energy = -0.228167821068E+02 energy without entropy= -0.223641064791E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.2023795E-05 (-0.1217842E-04)
number of electron 63.9999979 magnetization
augmentation part -0.5561346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3856
2.4798 1.0265 1.0265 0.4722 0.3492 0.2418 0.1887 0.0178 0.0213 0.0257
0.0318 0.0677 0.1447 0.1390 0.1197 0.0984 0.1045
free energy = -0.228167800830E+02 energy without entropy= -0.223638305412E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 19) ---------------------------------------
eigenvalue-minimisations : 289
total energy-change (2. order) : 0.1725388E-05 (-0.1937095E-05)
number of electron 63.9999979 magnetization
augmentation part -0.5561346 magnetization
free energy = -0.228167783576E+02 energy without entropy= -0.223639424675E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8164 2 -74.0438 3 -74.0123 4 -96.2735 5 -95.7446
6 -96.1586 7 -96.0438 8 -96.4548 9 -95.5324 10 -78.9153
11 -40.6969 12 -40.5518 13 -41.1067 14 -40.5068 15 -40.2360
16 -40.5276 17 -40.5658 18 -40.7474 19 -40.8619 20 -40.5307
21 -40.6443 22 -40.7263 23 -40.8196 24 -40.6281 25 -40.4588
26 -40.2489 27 -40.7608 28 -40.4378 29 -40.2018
E-fermi : -4.7944 XC(G=0): -3.3874 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6546 2.00000
2 -16.2861 2.00000
3 -16.2799 2.00000
4 -16.2259 2.00000
5 -12.6183 2.00000
6 -12.2166 2.00000
7 -11.7564 2.00000
8 -11.7094 2.00000
9 -11.6838 2.00000
10 -11.5580 2.00000
11 -7.2701 2.00000
12 -6.9318 2.00000
13 -5.4050 2.00014
14 -5.3364 2.00086
15 -5.3276 2.00107
16 -5.2366 2.00763
17 -5.1649 2.02500
18 -5.1173 2.04483
19 -5.0514 2.06989
20 -5.0336 2.07065
21 -5.0124 2.06425
22 -4.9948 2.05065
23 -4.9581 1.98916
24 -4.9445 1.95235
25 -4.8894 1.71208
26 -4.8805 1.65924
27 -4.8564 1.49737
28 -4.8442 1.40672
29 -4.8392 1.36871
30 -4.8247 1.25261
31 -4.8119 1.14733
32 -4.7999 1.04622
33 -4.7783 0.86358
34 -4.7709 0.80206
35 -4.7536 0.66270
36 -4.7459 0.60248
37 -4.7398 0.55605
38 -4.7069 0.33226
39 -4.6897 0.23441
40 -4.6873 0.22172
41 -4.6714 0.14663
42 -4.6449 0.04905
43 -4.6388 0.03153
44 -4.6225 -0.00747
45 -4.5966 -0.04793
46 -4.5703 -0.06707
47 -4.5574 -0.07041
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6545 2.00000
2 -16.2861 2.00000
3 -16.2799 2.00000
4 -16.2259 2.00000
5 -12.6183 2.00000
6 -12.2166 2.00000
7 -11.7564 2.00000
8 -11.7094 2.00000
9 -11.6838 2.00000
10 -11.5580 2.00000
11 -7.2701 2.00000
12 -6.9318 2.00000
13 -5.4386 2.00005
14 -5.3392 2.00080
15 -5.2986 2.00211
16 -5.2172 2.01088
17 -5.1728 2.02231
18 -5.0718 2.06448
19 -5.0576 2.06866
20 -5.0464 2.07056
21 -5.0400 2.07091
22 -4.9688 2.01241
23 -4.9355 1.92353
24 -4.9317 1.91006
25 -4.8918 1.72581
26 -4.8800 1.65595
27 -4.8680 1.57863
28 -4.8468 1.42690
29 -4.8391 1.36808
30 -4.8275 1.27604
31 -4.8200 1.21484
32 -4.8064 1.10126
33 -4.7866 0.93412
34 -4.7773 0.85596
35 -4.7644 0.74899
36 -4.7434 0.58315
37 -4.7367 0.53294
38 -4.7316 0.49590
39 -4.7148 0.38169
40 -4.6966 0.27194
41 -4.6686 0.13460
42 -4.6560 0.08591
43 -4.6282 0.00475
44 -4.6064 -0.03546
45 -4.5946 -0.05011
46 -4.5822 -0.06070
47 -4.5601 -0.06999
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6545 2.00000
2 -16.2861 2.00000
3 -16.2799 2.00000
4 -16.2259 2.00000
5 -12.6183 2.00000
6 -12.2166 2.00000
7 -11.7564 2.00000
8 -11.7094 2.00000
9 -11.6838 2.00000
10 -11.5580 2.00000
11 -7.2702 2.00000
12 -6.9317 2.00000
13 -5.3937 2.00019
14 -5.3749 2.00032
15 -5.3288 2.00104
16 -5.1976 2.01518
17 -5.1479 2.03145
18 -5.1033 2.05130
19 -5.0715 2.06457
20 -5.0396 2.07092
21 -5.0268 2.06958
22 -4.9797 2.03144
23 -4.9663 2.00742
24 -4.9360 1.92502
25 -4.8899 1.71456
26 -4.8818 1.66673
27 -4.8690 1.58505
28 -4.8472 1.42994
29 -4.8374 1.35478
30 -4.8243 1.24969
31 -4.8099 1.13053
32 -4.8037 1.07846
33 -4.7738 0.82604
34 -4.7669 0.76981
35 -4.7568 0.68805
36 -4.7409 0.56422
37 -4.7283 0.47273
38 -4.7123 0.36596
39 -4.6973 0.27579
40 -4.6784 0.17804
41 -4.6696 0.13900
42 -4.6520 0.07195
43 -4.6284 0.00534
44 -4.6152 -0.02142
45 -4.6024 -0.04097
46 -4.5816 -0.06110
47 -4.5530 -0.07082
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6544 2.00000
2 -16.2860 2.00000
3 -16.2799 2.00000
4 -16.2259 2.00000
5 -12.6182 2.00000
6 -12.2166 2.00000
7 -11.7564 2.00000
8 -11.7094 2.00000
9 -11.6838 2.00000
10 -11.5580 2.00000
11 -7.2701 2.00000
12 -6.9317 2.00000
13 -5.4198 2.00009
14 -5.3834 2.00025
15 -5.3160 2.00141
16 -5.1683 2.02382
17 -5.1275 2.04017
18 -5.0805 2.06124
19 -5.0639 2.06701
20 -5.0542 2.06939
21 -5.0256 2.06932
22 -4.9886 2.04363
23 -4.9636 2.00168
24 -4.9187 1.85875
25 -4.8976 1.75719
26 -4.8771 1.63766
27 -4.8682 1.57999
28 -4.8509 1.45715
29 -4.8415 1.38656
30 -4.8271 1.27238
31 -4.8203 1.21649
32 -4.8093 1.12522
33 -4.7895 0.95837
34 -4.7689 0.78594
35 -4.7543 0.66807
36 -4.7487 0.62400
37 -4.7455 0.59942
38 -4.7139 0.37597
39 -4.7095 0.34805
40 -4.6885 0.22813
41 -4.6793 0.18258
42 -4.6611 0.10455
43 -4.6320 0.01385
44 -4.6150 -0.02179
45 -4.6014 -0.04228
46 -4.5846 -0.05901
47 -4.5405 -0.07033
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.925 16.722 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.722 20.082 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.342 0.004 0.001 -10.182 0.006 0.002
0.000 0.000 0.004 -7.344 -0.001 0.006 -10.184 -0.001
-0.000 -0.000 0.001 -0.001 -7.342 0.002 -0.001 -10.180
0.000 0.000 -10.182 0.006 0.002 -13.471 0.010 0.002
0.000 0.000 0.006 -10.184 -0.001 0.010 -13.474 -0.002
-0.000 -0.000 0.002 -0.001 -10.180 0.002 -0.002 -13.469
total augmentation occupancy for first ion, spin component: 1
2.692 -0.321 -0.011 -0.007 0.017 0.000 0.002 -0.003
-0.321 0.043 0.013 -0.001 -0.009 0.000 -0.000 0.001
-0.011 0.013 1.019 0.042 0.012 -0.003 -0.001 -0.001
-0.007 -0.001 0.042 1.012 -0.007 -0.001 -0.005 0.000
0.017 -0.009 0.012 -0.007 1.029 -0.001 0.000 -0.003
0.000 0.000 -0.003 -0.001 -0.001 0.000 -0.000 0.000
0.002 -0.000 -0.001 -0.005 0.000 -0.000 0.000 -0.000
-0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -256.89783 -119.75608 -337.38897 -40.79648 -19.10018 -1.26798
Hartree 308.70321 455.30004 272.28501 -31.12325 -17.51016 7.42500
E(xc) -193.15444 -193.07532 -193.24138 -0.01092 -0.06984 -0.04810
Local -688.56877 -968.12513 -554.47550 75.76786 37.03436 0.55809
n-local 174.26589 167.41869 162.90895 -1.49730 -0.11651 -2.73823
augment -35.17018 -33.54759 -32.20782 0.32180 0.07534 0.72558
Kinetic 666.31943 666.35518 661.52698 -2.67616 1.15621 -3.70434
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0334170 -19.9609138 -15.1234346 -0.0144483 1.4692088 0.9500108
in kB -14.1180135 -14.8059831 -11.2177889 -0.0107170 1.0897838 0.7046694
external PRESSURE = -13.3805952 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.989E+01 -.226E+01 -.192E+01 -.993E+01 0.263E+01 0.172E+01 0.736E-02 -.476E+00 0.335E+00 0.121E-01 -.313E-02 0.211E-02
0.127E+02 0.872E+00 -.867E+01 -.132E+02 -.631E+00 0.866E+01 0.587E+00 -.160E+00 0.125E-01 0.745E-02 0.944E-02 -.693E-02
-.340E+02 -.792E+01 0.166E+01 0.340E+02 0.815E+01 -.179E+01 -.201E+00 -.203E+00 0.150E+00 0.177E-02 0.603E-02 0.535E-02
-.682E+00 0.348E+01 -.100E+02 0.486E+00 -.334E+01 0.108E+02 0.897E-01 -.618E-01 -.107E+01 -.590E-03 -.763E-02 -.551E-02
-.135E+01 0.154E+02 0.183E+01 -.171E+01 -.174E+02 -.104E+01 0.297E+01 0.205E+01 -.818E+00 -.884E-02 -.120E-01 0.701E-02
-.746E+01 -.163E+01 -.836E+01 0.761E+01 0.181E+01 0.838E+01 -.159E+00 -.244E+00 -.568E-01 -.366E-03 -.604E-02 -.196E-02
-.113E+02 0.448E+01 -.718E+01 0.115E+02 -.495E+01 0.760E+01 -.325E+00 0.707E+00 -.550E+00 -.483E-02 -.136E-02 -.995E-02
0.113E+02 0.308E+01 0.160E+01 -.115E+02 -.315E+01 -.156E+01 0.299E+00 0.188E+00 -.978E-01 0.448E-02 -.171E-02 -.130E-02
0.303E+02 -.123E+02 0.886E+01 -.334E+02 0.134E+02 -.826E+01 0.304E+01 -.103E+01 -.604E+00 -.102E-02 0.118E-01 0.943E-02
0.277E+01 0.858E+01 0.116E+02 -.250E+01 -.828E+01 -.116E+02 -.221E+00 -.322E+00 -.685E-02 0.663E-02 0.904E-02 0.665E-02
-.951E+01 0.613E+01 0.726E+01 0.118E+02 -.792E+01 -.762E+01 -.228E+01 0.185E+01 0.420E+00 -.184E-02 0.561E-02 0.134E-02
-.305E+01 -.138E+01 0.198E+01 0.299E+01 0.136E+01 -.192E+01 -.659E-02 0.124E-01 -.940E-02 -.583E-03 0.123E-02 0.134E-02
-.207E+02 -.329E+01 0.641E+01 0.232E+02 0.442E+01 -.709E+01 -.258E+01 -.113E+01 0.730E+00 -.274E-02 -.336E-02 0.186E-02
0.353E+01 -.768E+00 -.202E+01 -.344E+01 0.664E+00 0.203E+01 -.526E-02 0.148E-01 -.186E-01 0.518E-03 0.253E-02 0.584E-04
-.202E+01 -.155E+01 0.304E+00 0.192E+01 0.159E+01 -.307E+00 0.163E-02 0.414E-01 0.772E-01 0.125E-02 0.224E-02 -.987E-03
-.611E+01 -.493E+01 0.258E+01 0.613E+01 0.478E+01 -.257E+01 -.233E-01 0.932E-01 -.651E-02 0.166E-03 0.410E-02 0.122E-02
-.347E+01 -.189E+01 -.366E+01 0.356E+01 0.177E+01 0.368E+01 0.226E-02 -.401E-01 0.542E-01 -.534E-03 0.187E-02 0.174E-03
0.261E+01 -.262E+00 -.264E+01 -.265E+01 0.165E+00 0.259E+01 -.151E-01 0.124E-01 -.101E-01 -.423E-04 0.165E-02 -.293E-03
0.618E+01 -.456E+00 0.154E+01 -.625E+01 0.332E+00 -.156E+01 -.202E-01 -.984E-02 -.827E-02 0.218E-03 -.211E-02 0.219E-03
0.438E+01 -.103E+01 -.210E+01 -.432E+01 0.110E+01 0.204E+01 0.118E-01 -.283E-01 0.195E-01 0.546E-03 -.346E-02 0.143E-02
-.638E+00 -.189E+01 0.996E+00 0.599E+00 0.175E+01 -.104E+01 -.142E-01 -.552E-01 0.135E-01 0.388E-03 -.979E-04 0.457E-03
0.276E+01 -.125E+01 0.360E+01 -.267E+01 0.122E+01 -.335E+01 0.958E-02 -.586E-02 0.253E-01 0.134E-02 -.184E-02 -.986E-03
0.223E+01 -.235E+01 -.441E+01 -.226E+01 0.220E+01 0.430E+01 0.367E-01 0.348E-01 0.341E-02 0.163E-02 0.224E-02 -.319E-02
0.377E+01 0.435E+00 -.272E+01 -.374E+01 -.425E+00 0.261E+01 -.318E-01 -.428E-01 0.989E-02 0.775E-03 -.377E-02 -.215E-04
0.720E+01 0.175E+01 0.695E+00 -.700E+01 -.172E+01 -.675E+00 0.188E-01 0.335E-01 -.756E-01 0.208E-02 0.275E-02 -.168E-02
-.145E+01 0.134E+01 -.967E+00 0.154E+01 -.133E+01 0.100E+01 0.554E-02 0.887E-01 -.595E-02 -.216E-02 0.265E-02 -.132E-02
-.253E+01 -.139E+01 -.313E+01 0.242E+01 0.151E+01 0.308E+01 -.172E-01 -.275E-01 0.271E-01 -.246E-02 -.260E-03 -.103E-02
0.599E+01 -.171E+01 0.491E+01 -.593E+01 0.176E+01 -.488E+01 0.233E-01 -.462E-01 0.318E-01 0.441E-03 0.831E-03 0.129E-02
-.264E+01 0.149E+01 0.336E+01 0.274E+01 -.149E+01 -.328E+01 -.168E-01 -.352E-01 0.991E-02 0.644E-03 -.186E-02 -.414E-03
-----------------------------------------------------------------------------------------------
-.120E+01 -.123E+01 0.141E+01 -.320E-13 -.377E-14 -.444E-15 0.118E+01 0.121E+01 -.141E+01 0.164E-01 0.153E-01 0.435E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.44756 12.08089 6.43360 -0.023360 -0.114869 0.137614
14.69384 7.34243 9.92105 0.109350 0.090439 -0.007587
6.38656 5.42129 5.31716 -0.141904 0.037114 0.021488
1.49323 3.58334 10.47316 -0.106715 0.074816 -0.267214
4.03845 1.10036 5.29629 -0.095585 0.039757 -0.018919
7.82100 2.80117 10.53355 -0.010929 -0.071162 -0.039302
4.07116 -0.25945 10.91071 -0.123514 0.231084 -0.141570
10.59115 0.05863 6.70489 0.138787 0.122914 -0.063204
0.01580 8.67108 3.84539 -0.061996 0.084720 0.010610
2.61835 5.45595 4.46693 0.052574 -0.014498 0.047870
1.21350 7.71765 3.61252 -0.006193 0.070357 0.059386
7.76373 7.91380 1.87595 -0.068201 -0.001447 0.052903
5.41354 1.69003 4.91454 -0.057878 -0.001883 0.047206
12.34428 11.89065 11.65859 0.084056 -0.086432 -0.015485
1.49485 9.05238 0.52842 -0.099679 0.086795 0.073475
4.44363 8.68661 4.06609 -0.010909 -0.055064 0.010313
3.92142 6.84756 8.65099 0.092837 -0.153639 0.077240
10.32963 8.60640 10.29682 -0.046427 -0.082527 -0.062651
14.32751 3.94795 5.41236 -0.096699 -0.134803 -0.024807
13.12051 2.90218 8.29573 0.070819 0.036388 -0.040205
10.30975 4.51308 6.05544 -0.051916 -0.194242 -0.025997
12.05183 2.80211 3.14297 0.094508 -0.042215 0.280104
-0.01732 10.70796 9.62343 0.012869 -0.104873 -0.106028
11.50182 5.10623 10.27690 -0.005031 -0.036508 -0.101316
13.04100 8.49806 6.95985 0.217554 0.066446 -0.057665
7.34652 10.28578 8.54704 0.099713 0.101864 0.029465
7.39886 7.02960 8.90087 -0.133922 0.087240 -0.020210
13.02735 -0.68886 3.26279 0.081098 -0.002078 0.058567
8.26986 1.72403 3.29291 0.086692 -0.033694 0.085919
-----------------------------------------------------------------------------------
total drift: -0.005766 -0.007572 0.002548
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.8167783576 eV
energy without entropy= -22.3639424675 energy(sigma->0) = -22.66583306
d Force = 0.2957135E-01[ 0.358E-01, 0.233E-01] d Energy = 0.2938931E-01 0.182E-03
d Force =-0.1693390E+01[-0.175E+01,-0.164E+01] d Ewald =-0.1693237E+01-0.153E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.370E-01 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 37.7928
eigenvalue spectrum of G is 68.1854 68.1854 2.3694 12.2454 37.8858 37.8858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1288562E+00 (-0.2978409E+01)
number of electron 63.9999985 magnetization
augmentation part -0.5669559 magnetization
free energy = -0.226879239177E+02 energy without entropy= -0.222386651710E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.8421868E+00 (-0.2565011E+00)
number of electron 63.9999989 magnetization
augmentation part -0.3339539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0369
0.0369
free energy = -0.235301107320E+02 energy without entropy= -0.233110384532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) : 0.7083004E+00 (-0.1342378E+00)
number of electron 63.9999978 magnetization
augmentation part -0.3641206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0409
0.0588 0.0231
free energy = -0.228218103101E+02 energy without entropy= -0.225017837126E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) : 0.5243955E-01 (-0.8032057E-01)
number of electron 63.9999980 magnetization
augmentation part -0.5668771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0761
0.1781 0.0307 0.0196
free energy = -0.227693707578E+02 energy without entropy= -0.223269909771E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.6027689E-01 (-0.5840106E-01)
number of electron 64.0000004 magnetization
augmentation part -0.8819513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1184
0.3953 0.0371 0.0206 0.0206
free energy = -0.228296476437E+02 energy without entropy= -0.223450101628E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.6288259E-01 (-0.4295570E-01)
number of electron 63.9999983 magnetization
augmentation part -0.5349837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1233
0.4946 0.0499 0.0322 0.0198 0.0198
free energy = -0.227667650542E+02 energy without entropy= -0.223597243492E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1460157E-01 (-0.3652109E-01)
number of electron 63.9999987 magnetization
augmentation part -0.4815208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1356
0.5937 0.1168 0.0368 0.0274 0.0194 0.0194
free energy = -0.227813666199E+02 energy without entropy= -0.223395118228E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.3187713E-01 (-0.1472121E-01)
number of electron 63.9999984 magnetization
augmentation part -0.5358856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1335
0.5955 0.1571 0.0782 0.0375 0.0272 0.0194 0.0194
free energy = -0.227494894944E+02 energy without entropy= -0.223110083599E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1179649E-02 (-0.4144366E-02)
number of electron 63.9999984 magnetization
augmentation part -0.5409716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1401
0.4960 0.3158 0.1348 0.0709 0.0371 0.0272 0.0194 0.0194
free energy = -0.227483098452E+02 energy without entropy= -0.223026179582E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 10) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1160353E-02 (-0.1535829E-02)
number of electron 63.9999985 magnetization
augmentation part -0.5360583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1795
0.5784 0.5784 0.1709 0.1155 0.0686 0.0372 0.0272 0.0194 0.0194
free energy = -0.227494701986E+02 energy without entropy= -0.223102347886E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1793999E-03 (-0.9541703E-03)
number of electron 63.9999985 magnetization
augmentation part -0.5571022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2527
0.9313 0.9313 0.2477 0.1388 0.1066 0.0685 0.0372 0.0272 0.0194 0.0194
free energy = -0.227492907987E+02 energy without entropy= -0.222970454358E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 12) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1121372E-03 (-0.4969612E-03)
number of electron 63.9999985 magnetization
augmentation part -0.5610226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2904
1.1620 1.1620 0.2918 0.1790 0.1268 0.1015 0.0684 0.0372 0.0272 0.0194
0.0194
free energy = -0.227491786615E+02 energy without entropy= -0.222988743717E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 13) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) : 0.2662961E-03 (-0.2902750E-03)
number of electron 63.9999986 magnetization
augmentation part -0.5644491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3000
1.2519 1.2519 0.2771 0.2771 0.1429 0.1271 0.1001 0.0684 0.0372 0.0194
0.0194 0.0272
free energy = -0.227489123654E+02 energy without entropy= -0.222968122635E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.5608631E-05 (-0.9816854E-04)
number of electron 63.9999985 magnetization
augmentation part -0.5607042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3071
1.2923 1.2923 0.3494 0.3494 0.1740 0.1465 0.0194 0.0194 0.0272 0.0372
0.0684 0.1174 0.0992
free energy = -0.227489067568E+02 energy without entropy= -0.222977314013E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4862711E-04 (-0.5942413E-04)
number of electron 63.9999985 magnetization
augmentation part -0.5587306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3370
1.6351 1.1470 0.5196 0.5196 0.2152 0.1667 0.0194 0.0194 0.0272 0.0372
0.0684 0.1311 0.1131 0.0993
free energy = -0.227489553839E+02 energy without entropy= -0.222980964707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9271724E-04 (-0.7743265E-04)
number of electron 63.9999985 magnetization
augmentation part -0.5575020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3786
2.2382 0.8743 0.8743 0.5959 0.2566 0.1872 0.0194 0.0194 0.0272 0.0372
0.0684 0.1444 0.1274 0.0993 0.1103
free energy = -0.227490481011E+02 energy without entropy= -0.222988606206E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3926433E-05 (-0.5416189E-04)
number of electron 63.9999985 magnetization
augmentation part -0.5554943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3747
2.3525 0.9000 0.9000 0.5716 0.2636 0.2034 0.0194 0.0194 0.0272 0.0372
0.0684 0.1561 0.1455 0.1245 0.0996 0.1073
free energy = -0.227490520275E+02 energy without entropy= -0.222992088864E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 18) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) : 0.2569585E-04 (-0.1746214E-04)
number of electron 63.9999985 magnetization
augmentation part -0.5561040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3871
2.4266 0.9213 0.9213 0.5387 0.5387 0.2630 0.1890 0.0194 0.0194 0.0272
0.0372 0.0684 0.1490 0.1342 0.1196 0.0994 0.1078
free energy = -0.227490263317E+02 energy without entropy= -0.222997186959E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 19) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.9815372E-05 (-0.5638509E-05)
number of electron 63.9999985 magnetization
augmentation part -0.5561040 magnetization
free energy = -0.227490361471E+02 energy without entropy= -0.222997296712E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8230 2 -74.0463 3 -74.0170 4 -96.2719 5 -95.7447
6 -96.1681 7 -96.0425 8 -96.4542 9 -95.5287 10 -78.9192
11 -40.6846 12 -40.5547 13 -41.1297 14 -40.5124 15 -40.2399
16 -40.5264 17 -40.5764 18 -40.7458 19 -40.8609 20 -40.5154
21 -40.6449 22 -40.7298 23 -40.8229 24 -40.6340 25 -40.4566
26 -40.2257 27 -40.7431 28 -40.4607 29 -40.1960
E-fermi : -4.7973 XC(G=0): -3.3896 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6578 2.00000
2 -16.2887 2.00000
3 -16.2832 2.00000
4 -16.2285 2.00000
5 -12.6354 2.00000
6 -12.2043 2.00000
7 -11.7566 2.00000
8 -11.7115 2.00000
9 -11.6857 2.00000
10 -11.5618 2.00000
11 -7.2780 2.00000
12 -6.9256 2.00000
13 -5.3865 2.00025
14 -5.3233 2.00127
15 -5.3126 2.00164
16 -5.2363 2.00810
17 -5.1671 2.02527
18 -5.1203 2.04477
19 -5.0588 2.06905
20 -5.0367 2.07066
21 -5.0123 2.06246
22 -4.9968 2.04968
23 -4.9577 1.98111
24 -4.9495 1.95870
25 -4.8893 1.69465
26 -4.8860 1.67480
27 -4.8561 1.47429
28 -4.8490 1.42144
29 -4.8408 1.35820
30 -4.8290 1.26385
31 -4.8154 1.15243
32 -4.8032 1.04924
33 -4.7800 0.85402
34 -4.7709 0.77839
35 -4.7562 0.65972
36 -4.7498 0.61033
37 -4.7421 0.55183
38 -4.7104 0.33579
39 -4.6940 0.24181
40 -4.6925 0.23400
41 -4.6748 0.14888
42 -4.6445 0.03947
43 -4.6359 0.01622
44 -4.6264 -0.00546
45 -4.5974 -0.05018
46 -4.5766 -0.06561
47 -4.5617 -0.07021
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6577 2.00000
2 -16.2887 2.00000
3 -16.2832 2.00000
4 -16.2285 2.00000
5 -12.6354 2.00000
6 -12.2043 2.00000
7 -11.7566 2.00000
8 -11.7115 2.00000
9 -11.6857 2.00000
10 -11.5618 2.00000
11 -7.2779 2.00000
12 -6.9255 2.00000
13 -5.4239 2.00009
14 -5.3253 2.00121
15 -5.2823 2.00322
16 -5.2174 2.01141
17 -5.1740 2.02287
18 -5.0757 2.06413
19 -5.0628 2.06811
20 -5.0421 2.07092
21 -5.0356 2.07055
22 -4.9740 2.01675
23 -4.9405 1.93068
24 -4.9372 1.91931
25 -4.9001 1.75539
26 -4.8833 1.65812
27 -4.8707 1.57658
28 -4.8498 1.42713
29 -4.8402 1.35363
30 -4.8321 1.28928
31 -4.8201 1.19120
32 -4.8106 1.11156
33 -4.7886 0.92605
34 -4.7797 0.85141
35 -4.7666 0.74341
36 -4.7482 0.59760
37 -4.7401 0.53698
38 -4.7318 0.47682
39 -4.7188 0.38858
40 -4.7005 0.27731
41 -4.6678 0.11957
42 -4.6564 0.07699
43 -4.6323 0.00759
44 -4.6078 -0.03757
45 -4.5956 -0.05200
46 -4.5819 -0.06281
47 -4.5673 -0.06902
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6577 2.00000
2 -16.2887 2.00000
3 -16.2832 2.00000
4 -16.2285 2.00000
5 -12.6353 2.00000
6 -12.2043 2.00000
7 -11.7566 2.00000
8 -11.7115 2.00000
9 -11.6857 2.00000
10 -11.5618 2.00000
11 -7.2780 2.00000
12 -6.9255 2.00000
13 -5.3769 2.00033
14 -5.3614 2.00049
15 -5.3138 2.00159
16 -5.2002 2.01526
17 -5.1462 2.03332
18 -5.1083 2.05030
19 -5.0713 2.06563
20 -5.0388 2.07082
21 -5.0336 2.07029
22 -4.9831 2.03206
23 -4.9685 2.00593
24 -4.9380 1.92214
25 -4.8931 1.71668
26 -4.8821 1.65056
27 -4.8695 1.56901
28 -4.8499 1.42834
29 -4.8407 1.35738
30 -4.8273 1.25006
31 -4.8153 1.15151
32 -4.8058 1.07112
33 -4.7754 0.81516
34 -4.7703 0.77356
35 -4.7610 0.69816
36 -4.7427 0.55599
37 -4.7320 0.47848
38 -4.7161 0.37131
39 -4.7026 0.28928
40 -4.6806 0.17498
41 -4.6725 0.13864
42 -4.6526 0.06419
43 -4.6295 0.00120
44 -4.6182 -0.02129
45 -4.6043 -0.04221
46 -4.5869 -0.05943
47 -4.5597 -0.07048
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6576 2.00000
2 -16.2886 2.00000
3 -16.2831 2.00000
4 -16.2285 2.00000
5 -12.6353 2.00000
6 -12.2043 2.00000
7 -11.7566 2.00000
8 -11.7115 2.00000
9 -11.6857 2.00000
10 -11.5619 2.00000
11 -7.2779 2.00000
12 -6.9255 2.00000
13 -5.4023 2.00016
14 -5.3767 2.00033
15 -5.2976 2.00230
16 -5.1708 2.02395
17 -5.1252 2.04253
18 -5.0827 2.06151
19 -5.0640 2.06781
20 -5.0558 2.06963
21 -5.0238 2.06795
22 -4.9893 2.04085
23 -4.9674 2.00358
24 -4.9235 1.86659
25 -4.9018 1.76398
26 -4.8808 1.64272
27 -4.8716 1.58307
28 -4.8552 1.46754
29 -4.8453 1.39344
30 -4.8298 1.27083
31 -4.8210 1.19865
32 -4.8124 1.12657
33 -4.7927 0.96035
34 -4.7732 0.79752
35 -4.7588 0.68003
36 -4.7519 0.62648
37 -4.7479 0.59544
38 -4.7183 0.38517
39 -4.7127 0.34978
40 -4.6930 0.23626
41 -4.6794 0.16947
42 -4.6614 0.09478
43 -4.6360 0.01646
44 -4.6149 -0.02691
45 -4.6034 -0.04337
46 -4.5871 -0.05929
47 -4.5447 -0.07048
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.925 16.723 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.723 20.083 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.343 0.004 0.001 -10.183 0.006 0.001
0.000 0.000 0.004 -7.345 -0.001 0.006 -10.185 -0.001
-0.000 -0.000 0.001 -0.001 -7.342 0.001 -0.001 -10.181
0.000 0.000 -10.183 0.006 0.001 -13.474 0.010 0.002
0.000 0.000 0.006 -10.185 -0.001 0.010 -13.476 -0.002
-0.000 -0.000 0.001 -0.001 -10.181 0.002 -0.002 -13.471
total augmentation occupancy for first ion, spin component: 1
2.689 -0.320 -0.011 -0.006 0.016 0.000 0.002 -0.003
-0.320 0.043 0.014 -0.001 -0.008 -0.000 -0.000 0.001
-0.011 0.014 1.020 0.042 0.010 -0.003 -0.001 -0.001
-0.006 -0.001 0.042 1.012 -0.008 -0.001 -0.005 0.000
0.016 -0.008 0.010 -0.008 1.035 -0.001 0.000 -0.003
0.000 -0.000 -0.003 -0.001 -0.001 0.000 -0.000 0.000
0.002 -0.000 -0.001 -0.005 0.000 -0.000 0.000 -0.000
-0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -257.25199 -124.24402 -336.39588 -41.13584 -18.93069 -0.98337
Hartree 308.34483 450.95654 272.95323 -31.32498 -17.16251 7.71040
E(xc) -193.16388 -193.08316 -193.24551 -0.01109 -0.06855 -0.04599
Local -688.08581 -959.24253 -556.06389 76.13487 36.78027 -0.10344
n-local 174.35878 167.42884 162.92875 -1.35130 -0.21722 -2.70931
augment -35.19145 -33.54037 -32.20538 0.28894 0.10434 0.71871
Kinetic 666.53576 666.44239 661.45252 -2.66047 0.95688 -3.71750
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9844633 -19.8130193 -15.1068607 -0.0598687 1.4625231 0.8695052
in kB -14.0817022 -14.6962826 -11.2054953 -0.0444075 1.0848247 0.6449544
external PRESSURE = -13.3278267 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.940E+01 -.269E+01 -.209E+01 -.938E+01 0.308E+01 0.193E+01 -.861E-01 -.516E+00 0.314E+00 0.589E-02 -.937E-03 -.150E-01
0.125E+02 0.688E+00 -.838E+01 -.130E+02 -.484E+00 0.832E+01 0.623E+00 -.824E-01 0.617E-01 0.178E-02 -.526E-02 0.629E-02
-.337E+02 -.794E+01 0.148E+01 0.338E+02 0.816E+01 -.161E+01 -.187E+00 -.182E+00 0.165E+00 -.174E-01 0.858E-02 -.982E-02
-.721E+00 0.372E+01 -.943E+01 0.523E+00 -.358E+01 0.102E+02 0.811E-01 -.815E-01 -.105E+01 0.517E-02 0.600E-02 0.987E-02
-.642E+00 0.158E+02 0.109E+01 -.238E+01 -.177E+02 -.155E+00 0.289E+01 0.200E+01 -.927E+00 0.152E-01 -.336E-02 -.103E-01
-.722E+01 -.174E+01 -.813E+01 0.737E+01 0.189E+01 0.813E+01 -.148E+00 -.213E+00 -.367E-01 -.459E-02 0.137E-02 0.795E-02
-.109E+02 0.459E+01 -.635E+01 0.110E+02 -.507E+01 0.672E+01 -.245E+00 0.736E+00 -.535E+00 0.484E-02 -.701E-02 0.143E-01
0.112E+02 0.304E+01 0.143E+01 -.113E+02 -.306E+01 -.150E+01 0.165E+00 0.131E+00 0.486E-01 -.779E-02 -.237E-02 -.299E-02
0.301E+02 -.122E+02 0.888E+01 -.332E+02 0.134E+02 -.836E+01 0.306E+01 -.109E+01 -.511E+00 0.119E-01 -.962E-02 -.114E-01
0.270E+01 0.873E+01 0.111E+02 -.241E+01 -.840E+01 -.111E+02 -.270E+00 -.364E+00 -.601E-02 0.130E-01 0.534E-02 -.793E-02
-.966E+01 0.599E+01 0.712E+01 0.119E+02 -.773E+01 -.744E+01 -.228E+01 0.183E+01 0.399E+00 0.459E-02 -.376E-04 -.233E-02
-.302E+01 -.134E+01 0.196E+01 0.297E+01 0.133E+01 -.190E+01 -.688E-02 0.125E-01 -.968E-02 -.432E-02 0.431E-03 0.135E-02
-.206E+02 -.340E+01 0.636E+01 0.232E+02 0.458E+01 -.708E+01 -.260E+01 -.115E+01 0.741E+00 -.358E-02 -.240E-02 -.129E-02
0.334E+01 -.629E+00 -.176E+01 -.327E+01 0.537E+00 0.181E+01 -.686E-02 0.150E-01 -.149E-01 0.190E-02 -.705E-03 -.429E-03
-.204E+01 -.161E+01 0.440E+00 0.193E+01 0.165E+01 -.437E+00 0.964E-03 0.403E-01 0.788E-01 0.190E-02 -.486E-03 -.990E-03
-.602E+01 -.489E+01 0.251E+01 0.604E+01 0.475E+01 -.249E+01 -.221E-01 0.932E-01 -.684E-02 0.386E-03 0.938E-03 -.135E-02
-.345E+01 -.193E+01 -.363E+01 0.353E+01 0.181E+01 0.365E+01 0.225E-02 -.391E-01 0.541E-01 0.182E-03 0.223E-02 0.548E-04
0.260E+01 -.282E+00 -.261E+01 -.264E+01 0.180E+00 0.256E+01 -.147E-01 0.118E-01 -.105E-01 0.199E-02 -.128E-02 0.755E-03
0.633E+01 -.265E+00 0.136E+01 -.639E+01 0.154E+00 -.142E+01 -.193E-01 -.735E-02 -.156E-01 0.457E-03 0.189E-02 -.109E-02
0.424E+01 -.103E+01 -.204E+01 -.419E+01 0.108E+01 0.201E+01 0.104E-01 -.292E-01 0.239E-01 -.143E-02 0.392E-02 0.162E-02
-.696E+00 -.180E+01 0.100E+01 0.653E+00 0.167E+01 -.103E+01 -.143E-01 -.534E-01 0.136E-01 -.496E-03 -.889E-04 -.140E-02
0.280E+01 -.122E+01 0.343E+01 -.270E+01 0.119E+01 -.318E+01 0.114E-01 -.352E-02 0.241E-01 -.870E-03 0.518E-03 -.151E-02
0.213E+01 -.244E+01 -.440E+01 -.215E+01 0.228E+01 0.427E+01 0.338E-01 0.309E-01 0.122E-03 0.442E-03 -.419E-02 0.562E-02
0.360E+01 0.346E+00 -.266E+01 -.359E+01 -.346E+00 0.255E+01 -.347E-01 -.437E-01 0.101E-01 0.310E-02 0.961E-03 0.143E-02
0.718E+01 0.180E+01 0.557E+00 -.697E+01 -.177E+01 -.565E+00 0.228E-01 0.330E-01 -.794E-01 0.987E-03 -.238E-02 0.356E-02
-.125E+01 0.152E+01 -.979E+00 0.138E+01 -.145E+01 0.998E+00 0.106E-01 0.944E-01 -.873E-02 -.554E-02 -.206E-02 0.254E-03
-.249E+01 -.158E+01 -.314E+01 0.238E+01 0.164E+01 0.309E+01 -.171E-01 -.348E-01 0.284E-01 -.439E-02 0.188E-02 -.522E-03
0.603E+01 -.168E+01 0.484E+01 -.596E+01 0.172E+01 -.483E+01 0.249E-01 -.458E-01 0.271E-01 -.848E-03 0.505E-04 -.332E-02
-.264E+01 0.146E+01 0.323E+01 0.275E+01 -.146E+01 -.316E+01 -.178E-01 -.335E-01 0.934E-02 -.305E-02 0.333E-03 0.196E-03
-----------------------------------------------------------------------------------------------
-.975E+00 -.107E+01 0.123E+01 0.266E-13 -.120E-13 -.124E-13 0.964E+00 0.106E+01 -.121E+01 0.194E-01 -.776E-02 -.184E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39120 12.07347 6.40032 -0.061457 -0.131070 0.136064
14.70379 7.33322 9.92063 0.121673 0.116966 0.002501
6.38045 5.43842 5.32462 -0.137073 0.045154 0.029462
1.50883 3.56753 10.51666 -0.111191 0.069664 -0.269270
4.05373 1.10108 5.29251 -0.121306 0.029810 0.000449
7.84089 2.81966 10.54529 -0.004425 -0.061427 -0.032942
4.13478 -0.25605 10.99016 -0.091743 0.247841 -0.144322
10.57435 0.05291 6.73178 0.090109 0.106650 -0.015713
0.01564 8.66092 3.82648 -0.048845 0.048328 0.005005
2.60860 5.44446 4.46770 0.029354 -0.028801 0.048406
1.22122 7.71103 3.60467 -0.028301 0.087161 0.075436
7.76930 7.91381 1.87110 -0.068789 -0.000044 0.051752
5.42144 1.69408 4.90794 -0.008700 0.017778 0.018722
12.30604 11.95713 11.72636 0.070760 -0.077943 0.027178
1.50056 9.04787 0.52339 -0.104576 0.079382 0.080086
4.45336 8.68849 4.06700 -0.002113 -0.051389 0.010528
3.90088 6.85186 8.64374 0.086580 -0.151196 0.077140
10.34343 8.60790 10.30512 -0.046329 -0.090781 -0.062734
14.33303 3.96869 5.35300 -0.076117 -0.115673 -0.079553
13.12578 2.88602 8.34766 0.057259 0.020055 0.000391
10.30480 4.53910 6.05880 -0.058124 -0.179764 -0.021041
12.05306 2.81037 3.09711 0.109096 -0.029080 0.274933
-0.05068 10.69461 9.59732 0.016515 -0.133140 -0.128811
11.48079 5.11320 10.29185 -0.022472 -0.042914 -0.097984
13.04598 8.45305 6.90996 0.230784 0.068403 -0.084021
7.36500 10.32356 8.53196 0.132744 0.157735 0.010587
7.40326 6.98985 8.90099 -0.130810 0.029471 -0.018308
13.02139 -0.69960 3.24594 0.094783 -0.000859 0.026900
8.26850 1.70224 3.27690 0.082715 -0.030320 0.079159
-----------------------------------------------------------------------------------
total drift: 0.007891 -0.016302 0.000157
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.7490361471 eV
energy without entropy= -22.2997296712 energy(sigma->0) = -22.59926732
d Force =-0.6783764E-01[-0.545E-01,-0.812E-01] d Energy =-0.6774221E-01-0.954E-04
d Force = 0.3849698E+01[ 0.372E+01, 0.398E+01] d Ewald = 0.3849014E+01 0.683E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.376E-01 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 124.0708
eigenvalue spectrum of G is685.5129 2.3907 11.5080 44.9262 44.9262 39.6159 39.6159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1311434E+00 (-0.2147647E+01)
number of electron 64.0000001 magnetization
augmentation part -0.5456225 magnetization
free energy = -0.226178829748E+02 energy without entropy= -0.221626880212E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2127732E+00 (-0.8777498E-01)
number of electron 64.0000006 magnetization
augmentation part -0.7803559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0289
0.0289
free energy = -0.228306561786E+02 energy without entropy= -0.224355035844E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1564824E+00 (-0.6840210E-01)
number of electron 64.0000000 magnetization
augmentation part -0.5744133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0862
0.1516 0.0207
free energy = -0.226741738124E+02 energy without entropy= -0.222240023390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4163064E-01 (-0.4025807E-01)
number of electron 63.9999996 magnetization
augmentation part -0.3486815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1204
0.3079 0.0341 0.0192
free energy = -0.227158044573E+02 energy without entropy= -0.223282767297E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4903199E-01 (-0.2799863E-01)
number of electron 64.0000007 magnetization
augmentation part -0.5974912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1271
0.3965 0.0667 0.0189 0.0264
free energy = -0.226667724648E+02 energy without entropy= -0.222048011986E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.4367894E-01 (-0.3372798E-01)
number of electron 63.9999992 magnetization
augmentation part -0.6133646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1622
0.6163 0.1244 0.0311 0.0185 0.0206
free energy = -0.227104514096E+02 energy without entropy= -0.222854102722E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.5307694E-01 (-0.1763163E-01)
number of electron 64.0000003 magnetization
augmentation part -0.6211945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1434
0.6284 0.1270 0.0337 0.0324 0.0203 0.0185
free energy = -0.226573744712E+02 energy without entropy= -0.221774358746E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.3981587E-02 (-0.7153529E-02)
number of electron 63.9999999 magnetization
augmentation part -0.5312263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1462
0.6047 0.2041 0.1216 0.0315 0.0228 0.0184 0.0200
free energy = -0.226613560581E+02 energy without entropy= -0.222175243141E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1964906E-02 (-0.2572214E-02)
number of electron 64.0000001 magnetization
augmentation part -0.5525957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1669
0.4901 0.4901 0.1430 0.1191 0.0314 0.0230 0.0184 0.0200
free energy = -0.226593911518E+02 energy without entropy= -0.222069807392E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2022844E-02 (-0.8526248E-03)
number of electron 64.0000001 magnetization
augmentation part -0.5532850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2043
0.6805 0.6805 0.1741 0.1228 0.0877 0.0314 0.0230 0.0184 0.0200
free energy = -0.226614139961E+02 energy without entropy= -0.222055351129E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2689155E-03 (-0.8450313E-03)
number of electron 64.0000001 magnetization
augmentation part -0.5466836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2358
0.8678 0.8678 0.2069 0.1375 0.1143 0.0711 0.0314 0.0230 0.0184 0.0200
free energy = -0.226611450806E+02 energy without entropy= -0.222080687791E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) : 0.7029270E-03 (-0.4345304E-03)
number of electron 64.0000001 magnetization
augmentation part -0.5539393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2714
1.0585 1.0585 0.2784 0.1921 0.1279 0.1086 0.0686 0.0314 0.0230 0.0184
0.0200
free energy = -0.226604421536E+02 energy without entropy= -0.222047956527E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7087590E-04 (-0.1728296E-03)
number of electron 64.0000001 magnetization
augmentation part -0.5540849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3133
1.2744 1.2744 0.4394 0.2342 0.1456 0.1257 0.1054 0.0680 0.0314 0.0230
0.0184 0.0200
free energy = -0.226603712777E+02 energy without entropy= -0.222049912759E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7336037E-04 (-0.1081870E-03)
number of electron 64.0000001 magnetization
augmentation part -0.5578823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3345
1.8658 0.9907 0.5261 0.2644 0.1767 0.1369 0.1229 0.1041 0.0679 0.0314
0.0230 0.0184 0.0200
free energy = -0.226604446381E+02 energy without entropy= -0.222029103548E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 15) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) : 0.3293963E-04 (-0.5317336E-04)
number of electron 64.0000001 magnetization
augmentation part -0.5570180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3374
1.9994 0.9524 0.5541 0.3213 0.2144 0.1681 0.1269 0.1230 0.1034 0.0679
0.0314 0.0184 0.0200 0.0230
free energy = -0.226604116985E+02 energy without entropy= -0.222051132567E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 16) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) : 0.8917777E-07 (-0.3332695E-04)
number of electron 64.0000001 magnetization
augmentation part -0.5585800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3576
2.1285 0.8091 0.8091 0.5279 0.2601 0.1770 0.1489 0.1248 0.1144 0.1034
0.0679 0.0314 0.0184 0.0200 0.0230
free energy = -0.226604116093E+02 energy without entropy= -0.222033958119E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 17) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.2449030E-04 (-0.2492912E-04)
number of electron 64.0000001 magnetization
augmentation part -0.5560083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3831
2.2724 1.0274 1.0274 0.5462 0.2781 0.1863 0.1673 0.0314 0.0184 0.0200
0.0230 0.0679 0.1303 0.1240 0.1080 0.1016
free energy = -0.226604360996E+02 energy without entropy= -0.222046585593E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 18) ---------------------------------------
eigenvalue-minimisations : 499
total energy-change (2. order) : 0.2198024E-04 (-0.1308862E-04)
number of electron 64.0000001 magnetization
augmentation part -0.5559635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3900
2.3569 1.1099 1.1099 0.5440 0.3133 0.2318 0.1972 0.0314 0.0230 0.0184
0.0200 0.1489 0.0679 0.1292 0.1225 0.1053 0.1007
free energy = -0.226604141194E+02 energy without entropy= -0.222044369540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 19) ---------------------------------------
eigenvalue-minimisations : 277
total energy-change (2. order) : 0.1685799E-05 (-0.3043043E-05)
number of electron 64.0000001 magnetization
augmentation part -0.5559635 magnetization
free energy = -0.226604124336E+02 energy without entropy= -0.222045440127E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8228 2 -74.0415 3 -74.0106 4 -96.2774 5 -95.7390
6 -96.1631 7 -96.0508 8 -96.4515 9 -95.5374 10 -78.9170
11 -40.6715 12 -40.5531 13 -41.1576 14 -40.5176 15 -40.2264
16 -40.5144 17 -40.5749 18 -40.7440 19 -40.8642 20 -40.5204
21 -40.6456 22 -40.7192 23 -40.8056 24 -40.6399 25 -40.4541
26 -40.2347 27 -40.7433 28 -40.4632 29 -40.1976
E-fermi : -4.7973 XC(G=0): -3.3908 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6572 2.00000
2 -16.2867 2.00000
3 -16.2810 2.00000
4 -16.2293 2.00000
5 -12.6514 2.00000
6 -12.2023 2.00000
7 -11.7558 2.00000
8 -11.7139 2.00000
9 -11.6857 2.00000
10 -11.5685 2.00000
11 -7.2820 2.00000
12 -6.9240 2.00000
13 -5.3805 2.00030
14 -5.3220 2.00131
15 -5.3056 2.00192
16 -5.2278 2.00947
17 -5.1625 2.02691
18 -5.1182 2.04575
19 -5.0555 2.06969
20 -5.0332 2.07025
21 -5.0100 2.06101
22 -4.9916 2.04381
23 -4.9583 1.98242
24 -4.9498 1.95949
25 -4.8885 1.68967
26 -4.8856 1.67253
27 -4.8580 1.48814
28 -4.8479 1.41314
29 -4.8402 1.35388
30 -4.8288 1.26307
31 -4.8157 1.15430
32 -4.8043 1.05885
33 -4.7798 0.85184
34 -4.7726 0.79243
35 -4.7576 0.67079
36 -4.7497 0.60915
37 -4.7407 0.54135
38 -4.7106 0.33682
39 -4.6930 0.23664
40 -4.6911 0.22661
41 -4.6740 0.14522
42 -4.6440 0.03791
43 -4.6402 0.02741
44 -4.6285 -0.00093
45 -4.6023 -0.04471
46 -4.5840 -0.06147
47 -4.5676 -0.06893
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6571 2.00000
2 -16.2867 2.00000
3 -16.2810 2.00000
4 -16.2293 2.00000
5 -12.6514 2.00000
6 -12.2022 2.00000
7 -11.7558 2.00000
8 -11.7139 2.00000
9 -11.6857 2.00000
10 -11.5686 2.00000
11 -7.2819 2.00000
12 -6.9239 2.00000
13 -5.4193 2.00010
14 -5.3241 2.00125
15 -5.2714 2.00405
16 -5.2101 2.01293
17 -5.1697 2.02433
18 -5.0710 2.06573
19 -5.0585 2.06911
20 -5.0463 2.07080
21 -5.0333 2.07026
22 -4.9729 2.01465
23 -4.9404 1.93033
24 -4.9341 1.90804
25 -4.8989 1.74862
26 -4.8822 1.65171
27 -4.8690 1.56518
28 -4.8501 1.42954
29 -4.8404 1.35490
30 -4.8315 1.28483
31 -4.8229 1.21412
32 -4.8090 1.09823
33 -4.7893 0.93211
34 -4.7777 0.83505
35 -4.7662 0.74009
36 -4.7474 0.59136
37 -4.7384 0.52459
38 -4.7334 0.48852
39 -4.7180 0.38346
40 -4.6994 0.27129
41 -4.6689 0.12394
42 -4.6579 0.08207
43 -4.6347 0.01325
44 -4.6111 -0.03290
45 -4.5994 -0.04801
46 -4.5882 -0.05852
47 -4.5712 -0.06784
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6571 2.00000
2 -16.2867 2.00000
3 -16.2810 2.00000
4 -16.2293 2.00000
5 -12.6514 2.00000
6 -12.2022 2.00000
7 -11.7558 2.00000
8 -11.7139 2.00000
9 -11.6857 2.00000
10 -11.5685 2.00000
11 -7.2820 2.00000
12 -6.9239 2.00000
13 -5.3710 2.00038
14 -5.3499 2.00066
15 -5.3168 2.00148
16 -5.1953 2.01651
17 -5.1445 2.03401
18 -5.1062 2.05129
19 -5.0679 2.06669
20 -5.0383 2.07079
21 -5.0276 2.06909
22 -4.9761 2.02063
23 -4.9599 1.98648
24 -4.9379 1.92163
25 -4.8947 1.72562
26 -4.8825 1.65320
27 -4.8713 1.58085
28 -4.8481 1.41447
29 -4.8423 1.37025
30 -4.8249 1.23065
31 -4.8139 1.13958
32 -4.8078 1.08835
33 -4.7752 0.81394
34 -4.7702 0.77251
35 -4.7585 0.67778
36 -4.7420 0.55122
37 -4.7349 0.49925
38 -4.7178 0.38242
39 -4.7025 0.28869
40 -4.6831 0.18681
41 -4.6722 0.13749
42 -4.6545 0.07057
43 -4.6303 0.00299
44 -4.6213 -0.01565
45 -4.6099 -0.03463
46 -4.5905 -0.05667
47 -4.5607 -0.07036
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6570 2.00000
2 -16.2867 2.00000
3 -16.2809 2.00000
4 -16.2293 2.00000
5 -12.6514 2.00000
6 -12.2022 2.00000
7 -11.7558 2.00000
8 -11.7139 2.00000
9 -11.6857 2.00000
10 -11.5686 2.00000
11 -7.2819 2.00000
12 -6.9239 2.00000
13 -5.3988 2.00018
14 -5.3667 2.00043
15 -5.2975 2.00231
16 -5.1642 2.02628
17 -5.1225 2.04375
18 -5.0792 2.06284
19 -5.0601 2.06876
20 -5.0567 2.06948
21 -5.0231 2.06769
22 -4.9808 2.02857
23 -4.9609 1.98898
24 -4.9229 1.86404
25 -4.9031 1.77106
26 -4.8815 1.64731
27 -4.8710 1.57874
28 -4.8526 1.44840
29 -4.8443 1.38523
30 -4.8308 1.27924
31 -4.8216 1.20398
32 -4.8120 1.12375
33 -4.7916 0.95115
34 -4.7739 0.80284
35 -4.7578 0.67292
36 -4.7504 0.61505
37 -4.7476 0.59318
38 -4.7168 0.37563
39 -4.7135 0.35517
40 -4.6940 0.24180
41 -4.6824 0.18341
42 -4.6611 0.09377
43 -4.6388 0.02368
44 -4.6195 -0.01893
45 -4.6096 -0.03514
46 -4.5900 -0.05704
47 -4.5474 -0.07073
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.925 16.723 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.723 20.083 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.343 0.004 0.001 -10.183 0.006 0.001
0.000 0.000 0.004 -7.345 -0.001 0.006 -10.185 -0.001
-0.000 -0.000 0.001 -0.001 -7.342 0.001 -0.001 -10.181
0.000 0.000 -10.183 0.006 0.001 -13.473 0.010 0.002
0.000 0.000 0.006 -10.185 -0.001 0.010 -13.476 -0.002
-0.000 -0.000 0.001 -0.001 -10.181 0.002 -0.002 -13.471
total augmentation occupancy for first ion, spin component: 1
2.690 -0.320 -0.011 -0.006 0.017 0.000 0.002 -0.003
-0.320 0.043 0.013 -0.001 -0.008 -0.000 -0.000 0.001
-0.011 0.013 1.018 0.041 0.011 -0.003 -0.001 -0.001
-0.006 -0.001 0.041 1.009 -0.007 -0.001 -0.005 0.000
0.017 -0.008 0.011 -0.007 1.031 -0.001 0.000 -0.003
0.000 -0.000 -0.003 -0.001 -0.001 0.000 -0.000 0.000
0.002 -0.000 -0.001 -0.005 0.000 -0.000 0.000 -0.000
-0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -258.13641 -124.87830 -336.92139 -41.07923 -18.99861 -1.96101
Hartree 307.59273 450.06780 272.49762 -31.09710 -17.05743 7.02000
E(xc) -193.17736 -193.09693 -193.26630 -0.01449 -0.06908 -0.04904
Local -686.14594 -957.94716 -555.20127 75.81606 36.62822 1.66077
n-local 174.17894 167.51990 162.95299 -1.31158 -0.20317 -2.86808
augment -35.14391 -33.57340 -32.22130 0.27698 0.09803 0.75891
Kinetic 666.49269 666.67432 661.73902 -2.57964 1.06395 -3.56744
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8699671 -19.7644743 -14.9513470 0.0109973 1.4618992 0.9941111
in kB -13.9967747 -14.6602744 -11.0901431 0.0081572 1.0843620 0.7373807
external PRESSURE = -13.2490641 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.969E+01 -.236E+01 -.220E+01 -.970E+01 0.272E+01 0.204E+01 -.483E-01 -.479E+00 0.289E+00 0.674E-02 0.327E-02 -.965E-02
0.126E+02 -.103E-01 -.800E+01 -.131E+02 0.392E+00 0.792E+01 0.614E+00 -.358E+00 0.107E+00 -.519E-02 -.152E-01 0.776E-03
-.328E+02 -.792E+01 0.164E+01 0.328E+02 0.817E+01 -.179E+01 -.954E-01 -.201E+00 0.187E+00 -.170E-03 -.669E-02 -.197E-02
-.100E+01 0.409E+01 -.923E+01 0.826E+00 -.402E+01 0.999E+01 0.321E-01 0.595E-01 -.103E+01 0.132E-01 -.658E-02 0.655E-02
-.680E+00 0.157E+02 0.797E+00 -.227E+01 -.177E+02 0.227E+00 0.274E+01 0.195E+01 -.989E+00 0.947E-02 0.158E-02 0.638E-04
-.719E+01 -.177E+01 -.808E+01 0.735E+01 0.194E+01 0.808E+01 -.170E+00 -.241E+00 -.269E-01 -.339E-02 0.712E-03 0.444E-03
-.107E+02 0.455E+01 -.618E+01 0.109E+02 -.500E+01 0.657E+01 -.234E+00 0.666E+00 -.531E+00 0.107E-01 0.243E-02 0.122E-02
0.109E+02 0.305E+01 0.144E+01 -.110E+02 -.306E+01 -.153E+01 0.217E+00 0.873E-01 0.960E-01 -.110E-01 0.301E-02 -.217E-04
0.301E+02 -.128E+02 0.865E+01 -.331E+02 0.139E+02 -.809E+01 0.306E+01 -.116E+01 -.594E+00 0.467E-02 0.765E-03 0.252E-02
0.185E+01 0.902E+01 0.106E+02 -.148E+01 -.872E+01 -.106E+02 -.397E+00 -.337E+00 -.148E-01 0.774E-02 0.198E-02 -.845E-02
-.945E+01 0.592E+01 0.716E+01 0.117E+02 -.768E+01 -.748E+01 -.226E+01 0.185E+01 0.399E+00 0.327E-02 -.224E-02 0.641E-03
-.300E+01 -.134E+01 0.193E+01 0.294E+01 0.132E+01 -.187E+01 -.706E-02 0.126E-01 -.998E-02 -.116E-02 -.143E-03 -.109E-02
-.206E+02 -.358E+01 0.656E+01 0.232E+02 0.481E+01 -.734E+01 -.261E+01 -.118E+01 0.774E+00 0.399E-02 0.788E-03 -.745E-03
0.331E+01 -.593E+00 -.182E+01 -.322E+01 0.496E+00 0.185E+01 -.628E-02 0.143E-01 -.177E-01 -.247E-02 0.279E-03 0.713E-03
-.200E+01 -.162E+01 0.608E+00 0.189E+01 0.167E+01 -.589E+00 0.544E-03 0.414E-01 0.811E-01 0.304E-02 0.122E-02 0.154E-02
-.604E+01 -.473E+01 0.245E+01 0.605E+01 0.460E+01 -.243E+01 -.234E-01 0.946E-01 -.693E-02 0.131E-02 -.176E-02 -.195E-03
-.346E+01 -.191E+01 -.355E+01 0.353E+01 0.180E+01 0.357E+01 0.218E-02 -.372E-01 0.538E-01 0.387E-02 -.706E-03 -.394E-03
0.258E+01 -.274E+00 -.263E+01 -.261E+01 0.179E+00 0.257E+01 -.150E-01 0.132E-01 -.110E-01 -.337E-02 -.766E-03 0.528E-03
0.651E+01 -.146E+00 0.130E+01 -.652E+01 0.548E-01 -.134E+01 -.161E-01 -.554E-02 -.116E-01 -.360E-03 -.991E-03 -.210E-02
0.419E+01 -.996E+00 -.203E+01 -.415E+01 0.104E+01 0.199E+01 0.597E-02 -.306E-01 0.203E-01 -.213E-02 -.573E-03 0.146E-03
-.783E+00 -.173E+01 0.991E+00 0.731E+00 0.162E+01 -.103E+01 -.144E-01 -.514E-01 0.130E-01 -.198E-02 -.186E-02 0.422E-04
0.272E+01 -.121E+01 0.328E+01 -.265E+01 0.115E+01 -.306E+01 0.836E-02 -.583E-02 0.208E-01 -.164E-02 0.135E-03 0.572E-03
0.214E+01 -.216E+01 -.431E+01 -.216E+01 0.204E+01 0.419E+01 0.342E-01 0.364E-01 0.111E-02 0.118E-02 0.174E-02 -.191E-02
0.379E+01 0.437E+00 -.265E+01 -.375E+01 -.421E+00 0.255E+01 -.315E-01 -.418E-01 0.959E-02 -.567E-02 -.124E-02 0.757E-03
0.700E+01 0.171E+01 0.574E+00 -.682E+01 -.167E+01 -.569E+00 0.183E-01 0.358E-01 -.756E-01 -.587E-03 0.130E-02 -.156E-02
-.126E+01 0.147E+01 -.953E+00 0.138E+01 -.141E+01 0.976E+00 0.944E-02 0.934E-01 -.751E-02 0.303E-03 0.114E-02 0.827E-03
-.243E+01 -.151E+01 -.313E+01 0.232E+01 0.159E+01 0.308E+01 -.166E-01 -.326E-01 0.282E-01 -.516E-03 -.119E-02 0.162E-02
0.599E+01 -.160E+01 0.477E+01 -.593E+01 0.166E+01 -.476E+01 0.230E-01 -.433E-01 0.277E-01 -.400E-03 0.591E-03 0.659E-03
-.270E+01 0.149E+01 0.320E+01 0.280E+01 -.148E+01 -.314E+01 -.190E-01 -.328E-01 0.785E-02 -.110E-02 -.335E-03 0.121E-03
-----------------------------------------------------------------------------------------------
-.830E+00 -.734E+00 0.123E+01 -.133E-14 -.577E-14 0.711E-14 0.804E+00 0.731E+00 -.121E+01 0.282E-01 -.193E-01 -.835E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.41063 12.09065 6.38434 -0.047441 -0.115700 0.125506
14.69173 7.28329 9.92739 0.121647 0.009774 0.020672
6.41152 5.42839 5.32207 -0.096708 0.037285 0.038962
1.51203 3.57584 10.54469 -0.132374 0.121943 -0.260757
4.06446 1.09183 5.30085 -0.196045 -0.029535 0.035487
7.83016 2.81234 10.54473 -0.011209 -0.070277 -0.031585
4.14061 -0.28096 10.99963 -0.090554 0.221104 -0.142351
10.56608 0.04684 6.74946 0.108481 0.086242 -0.002979
0.02854 8.65913 3.81887 0.014065 0.024605 -0.029427
2.58961 5.44690 4.46251 -0.021137 -0.025856 0.044188
1.22529 7.69590 3.59619 -0.047088 0.091045 0.076889
7.77699 7.91350 1.86598 -0.066760 0.000003 0.050053
5.41963 1.69042 4.90280 0.057165 0.053418 -0.010612
12.29946 11.96205 11.70370 0.078102 -0.081514 0.006824
1.51072 9.03467 0.52706 -0.101635 0.089855 0.100775
4.45153 8.69956 4.06493 -0.008639 -0.033425 0.009317
3.89223 6.87166 8.63403 0.079574 -0.148686 0.077529
10.34596 8.62600 10.31100 -0.045815 -0.081966 -0.064776
14.35575 3.98854 5.37199 -0.030902 -0.096761 -0.052508
13.11670 2.87152 8.33989 0.039473 0.011420 -0.019918
10.30731 4.55952 6.05955 -0.068384 -0.164659 -0.022969
12.03663 2.80356 3.06122 0.079085 -0.056483 0.243275
-0.04930 10.72308 9.61511 0.014378 -0.078755 -0.116864
11.49554 5.12131 10.30391 0.002686 -0.026609 -0.098404
13.01041 8.46143 6.91860 0.201335 0.079168 -0.071659
7.35291 10.29889 8.53099 0.127888 0.145764 0.016151
7.41775 6.99399 8.90123 -0.122793 0.045256 -0.021210
13.00941 -0.69189 3.24621 0.084770 0.016646 0.033188
8.25907 1.71093 3.26801 0.078835 -0.023302 0.067206
-----------------------------------------------------------------------------------
total drift: 0.002742 -0.022233 0.007847
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.6604124336 eV
energy without entropy= -22.2045440127 energy(sigma->0) = -22.50845629
d Force =-0.8864124E-01[-0.782E-01,-0.991E-01] d Energy =-0.8862371E-01-0.175E-04
d Force = 0.2044474E+01[ 0.197E+01, 0.212E+01] d Ewald = 0.2044215E+01 0.258E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.338E-01 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 48.4529
eigenvalue spectrum of G is199.2767 30.0888 27.8470 3.9894 14.7579 14.7579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3683559E+00 (-0.6094033E+01)
number of electron 63.9999972 magnetization
augmentation part -0.5268418 magnetization
free energy = -0.222920582147E+02 energy without entropy= -0.218273558646E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 529
total energy-change (2. order) :-0.8654382E+00 (-0.3369103E+00)
number of electron 63.9999969 magnetization
augmentation part -0.8883178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0381
0.0381
free energy = -0.231574964346E+02 energy without entropy= -0.228584836471E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) : 0.3964943E+00 (-0.1707290E+00)
number of electron 63.9999984 magnetization
augmentation part -0.5912387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0849
0.1459 0.0238
free energy = -0.227610021012E+02 energy without entropy= -0.223587786188E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2393774E+00 (-0.1488031E+00)
number of electron 63.9999961 magnetization
augmentation part -0.2435229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0990
0.2262 0.0484 0.0224
free energy = -0.225216246719E+02 energy without entropy= -0.221746479533E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.2583627E-01 (-0.6743595E-01)
number of electron 63.9999984 magnetization
augmentation part -0.7796877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1320
0.3822 0.0957 0.0216 0.0286
free energy = -0.224957883996E+02 energy without entropy= -0.220163378558E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1602567E+00 (-0.1028842E+00)
number of electron 63.9999956 magnetization
augmentation part -0.6960306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1473
0.5474 0.1111 0.0331 0.0209 0.0242
free energy = -0.226560450807E+02 energy without entropy= -0.222714873923E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2000215E+00 (-0.5899905E-01)
number of electron 63.9999979 magnetization
augmentation part -0.5547673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1507
0.6191 0.1298 0.0791 0.0324 0.0235 0.0204
free energy = -0.224560235948E+02 energy without entropy= -0.219866023394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.1973237E-01 (-0.1956952E-01)
number of electron 63.9999970 magnetization
augmentation part -0.5257496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1381
0.6103 0.1365 0.0887 0.0549 0.0322 0.0234 0.0204
free energy = -0.224362912263E+02 energy without entropy= -0.219808451601E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1450287E-01 (-0.1487038E-01)
number of electron 63.9999975 magnetization
augmentation part -0.6096738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1365
0.5706 0.2282 0.1193 0.0746 0.0322 0.0204 0.0241 0.0225
free energy = -0.224507940919E+02 energy without entropy= -0.219620496930E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.1628847E-01 (-0.1014101E-01)
number of electron 63.9999971 magnetization
augmentation part -0.5230996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1891
0.6447 0.6447 0.1339 0.1107 0.0710 0.0322 0.0236 0.0203 0.0212
free energy = -0.224345056205E+02 energy without entropy= -0.219775722242E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4796105E-02 (-0.3128326E-02)
number of electron 63.9999973 magnetization
augmentation part -0.5462018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2362
0.8914 0.8914 0.1811 0.1274 0.1030 0.0706 0.0322 0.0236 0.0203 0.0212
free energy = -0.224393017252E+02 energy without entropy= -0.219661790522E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 12) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) : 0.1981413E-02 (-0.1483045E-02)
number of electron 63.9999973 magnetization
augmentation part -0.5528079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2619
1.0455 1.0455 0.2507 0.1568 0.1187 0.0963 0.0706 0.0322 0.0236 0.0203
0.0212
free energy = -0.224373203126E+02 energy without entropy= -0.219633002252E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6543774E-03 (-0.9004726E-03)
number of electron 63.9999973 magnetization
augmentation part -0.5583126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3043
1.2416 1.2416 0.4503 0.2073 0.1336 0.1140 0.0956 0.0706 0.0322 0.0236
0.0203 0.0212
free energy = -0.224366659352E+02 energy without entropy= -0.219617996078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5757148E-03 (-0.6089539E-03)
number of electron 63.9999973 magnetization
augmentation part -0.5612335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3251
1.5788 1.1635 0.5790 0.2432 0.1541 0.1338 0.1096 0.0959 0.0706 0.0322
0.0236 0.0203 0.0212
free energy = -0.224372416499E+02 energy without entropy= -0.219616076331E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9199143E-04 (-0.3558156E-03)
number of electron 63.9999973 magnetization
augmentation part -0.5631618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3368
1.9082 1.0304 0.6379 0.2951 0.1951 0.1460 0.1283 0.1099 0.0958 0.0706
0.0322 0.0236 0.0203 0.0212
free energy = -0.224371496585E+02 energy without entropy= -0.219602042391E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 16) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) : 0.1987402E-03 (-0.2236744E-03)
number of electron 63.9999973 magnetization
augmentation part -0.5584777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3623
2.2189 0.8386 0.7639 0.5553 0.2556 0.1710 0.1392 0.1208 0.1069 0.0960
0.0706 0.0322 0.0236 0.0203 0.0212
free energy = -0.224369509183E+02 energy without entropy= -0.219627217027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1671076E-03 (-0.1439747E-03)
number of electron 63.9999973 magnetization
augmentation part -0.5584823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3758
2.3931 0.8784 0.8784 0.6390 0.2733 0.1795 0.1507 0.1348 0.1127 0.1098
0.0958 0.0706 0.0322 0.0236 0.0203 0.0212
free energy = -0.224371180259E+02 energy without entropy= -0.219621325882E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.9076959E-04 (-0.5784558E-04)
number of electron 63.9999973 magnetization
augmentation part -0.5551208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3804
2.4487 0.9282 0.9282 0.6690 0.3234 0.2311 0.1721 0.1515 0.1305 0.1147
0.1064 0.0959 0.0706 0.0322 0.0236 0.0203 0.0212
free energy = -0.224370272563E+02 energy without entropy= -0.219642558258E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2477130E-04 (-0.2758325E-04)
number of electron 63.9999973 magnetization
augmentation part -0.5554438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4106
2.5759 1.1209 1.1209 0.7027 0.5332 0.2597 0.1840 0.1479 0.1407 0.0706
0.1225 0.0958 0.1093 0.1093 0.0322 0.0236 0.0203 0.0212
free energy = -0.224370520276E+02 energy without entropy= -0.219639686771E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 20) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9584594E-05 (-0.1302050E-04)
number of electron 63.9999973 magnetization
augmentation part -0.5551821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4140
2.6470 1.2097 1.2097 0.6794 0.5890 0.2701 0.1974 0.1814 0.0322 0.0236
0.0203 0.0212 0.0706 0.1416 0.1416 0.0959 0.1059 0.1147 0.1147
free energy = -0.224370616122E+02 energy without entropy= -0.219639239909E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 21) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.1167363E-04 (-0.2281142E-05)
number of electron 63.9999973 magnetization
augmentation part -0.5552491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4222
2.7099 1.2787 1.2787 0.6697 0.6697 0.3785 0.2530 0.1887 0.0322 0.0236
0.0203 0.0212 0.0706 0.1488 0.1488 0.1289 0.0959 0.1153 0.1062 0.1062
free energy = -0.224370499385E+02 energy without entropy= -0.219640998668E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 22) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.5030033E-06 ( 0.1713450E-06)
number of electron 63.9999973 magnetization
augmentation part -0.5552491 magnetization
free energy = -0.224370494355E+02 energy without entropy= -0.219642093102E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8196 2 -74.0261 3 -74.0009 4 -96.2733 5 -95.7322
6 -96.1598 7 -96.0696 8 -96.4312 9 -95.5600 10 -78.9096
11 -40.6966 12 -40.5404 13 -41.1533 14 -40.5286 15 -40.2211
16 -40.4933 17 -40.5631 18 -40.7446 19 -40.8520 20 -40.5304
21 -40.6406 22 -40.6860 23 -40.7677 24 -40.6368 25 -40.4387
26 -40.2177 27 -40.7189 28 -40.4496 29 -40.1803
E-fermi : -4.7922 XC(G=0): -3.3953 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6520 2.00000
2 -16.2772 2.00000
3 -16.2743 2.00000
4 -16.2256 2.00000
5 -12.6474 2.00000
6 -12.2397 2.00000
7 -11.7464 2.00000
8 -11.7149 2.00000
9 -11.6852 2.00000
10 -11.5866 2.00000
11 -7.2770 2.00000
12 -6.9397 2.00000
13 -5.3559 2.00050
14 -5.3157 2.00135
15 -5.2838 2.00279
16 -5.2032 2.01333
17 -5.1401 2.03374
18 -5.1126 2.04595
19 -5.0411 2.07080
20 -5.0338 2.07083
21 -4.9955 2.05354
22 -4.9810 2.03656
23 -4.9532 1.98250
24 -4.9440 1.95758
25 -4.8847 1.69749
26 -4.8804 1.67166
27 -4.8533 1.49101
28 -4.8404 1.39530
29 -4.8344 1.34809
30 -4.8219 1.24798
31 -4.8106 1.15503
32 -4.7993 1.06031
33 -4.7751 0.85574
34 -4.7697 0.81104
35 -4.7540 0.68279
36 -4.7436 0.60218
37 -4.7342 0.53136
38 -4.7059 0.33930
39 -4.6878 0.23625
40 -4.6854 0.22341
41 -4.6658 0.13220
42 -4.6426 0.04883
43 -4.6344 0.02550
44 -4.6281 0.00975
45 -4.6061 -0.03269
46 -4.5946 -0.04768
47 -4.5767 -0.06280
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6519 2.00000
2 -16.2772 2.00000
3 -16.2743 2.00000
4 -16.2256 2.00000
5 -12.6474 2.00000
6 -12.2397 2.00000
7 -11.7464 2.00000
8 -11.7149 2.00000
9 -11.6852 2.00000
10 -11.5866 2.00000
11 -7.2769 2.00000
12 -6.9396 2.00000
13 -5.4003 2.00015
14 -5.3114 2.00149
15 -5.2447 2.00627
16 -5.1888 2.01689
17 -5.1548 2.02786
18 -5.0642 2.06627
19 -5.0496 2.06982
20 -5.0388 2.07089
21 -5.0172 2.06742
22 -4.9671 2.01350
23 -4.9354 1.93049
24 -4.9282 1.90545
25 -4.8882 1.71796
26 -4.8771 1.65182
27 -4.8619 1.55206
28 -4.8454 1.43283
29 -4.8350 1.35325
30 -4.8242 1.26667
31 -4.8190 1.22436
32 -4.8018 1.08125
33 -4.7835 0.92654
34 -4.7726 0.83515
35 -4.7600 0.73142
36 -4.7424 0.59247
37 -4.7316 0.51256
38 -4.7293 0.49547
39 -4.7132 0.38583
40 -4.6961 0.28180
41 -4.6635 0.12275
42 -4.6541 0.08684
43 -4.6324 0.02040
44 -4.6160 -0.01603
45 -4.6041 -0.03554
46 -4.5928 -0.04962
47 -4.5752 -0.06371
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6519 2.00000
2 -16.2772 2.00000
3 -16.2743 2.00000
4 -16.2256 2.00000
5 -12.6474 2.00000
6 -12.2397 2.00000
7 -11.7464 2.00000
8 -11.7149 2.00000
9 -11.6852 2.00000
10 -11.5866 2.00000
11 -7.2770 2.00000
12 -6.9396 2.00000
13 -5.3516 2.00056
14 -5.3176 2.00129
15 -5.3088 2.00159
16 -5.1767 2.02036
17 -5.1373 2.03491
18 -5.1004 2.05157
19 -5.0611 2.06717
20 -5.0311 2.07062
21 -5.0092 2.06370
22 -4.9593 1.99706
23 -4.9469 1.96601
24 -4.9317 1.91804
25 -4.8893 1.72402
26 -4.8750 1.63870
27 -4.8683 1.59509
28 -4.8410 1.39948
29 -4.8368 1.36729
30 -4.8164 1.20307
31 -4.8097 1.14727
32 -4.8002 1.06733
33 -4.7710 0.82169
34 -4.7668 0.78653
35 -4.7458 0.61854
36 -4.7386 0.56420
37 -4.7333 0.52466
38 -4.7159 0.40365
39 -4.6990 0.29849
40 -4.6845 0.21901
41 -4.6685 0.14350
42 -4.6496 0.07139
43 -4.6251 0.00285
44 -4.6189 -0.01032
45 -4.6138 -0.02000
46 -4.5986 -0.04299
47 -4.5586 -0.06985
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6518 2.00000
2 -16.2772 2.00000
3 -16.2743 2.00000
4 -16.2256 2.00000
5 -12.6474 2.00000
6 -12.2397 2.00000
7 -11.7464 2.00000
8 -11.7149 2.00000
9 -11.6852 2.00000
10 -11.5866 2.00000
11 -7.2770 2.00000
12 -6.9396 2.00000
13 -5.3806 2.00026
14 -5.3448 2.00066
15 -5.2794 2.00307
16 -5.1432 2.03244
17 -5.1166 2.04411
18 -5.0731 2.06321
19 -5.0577 2.06809
20 -5.0403 2.07084
21 -5.0140 2.06610
22 -4.9651 2.00944
23 -4.9444 1.95882
24 -4.9155 1.85464
25 -4.8963 1.76207
26 -4.8756 1.64240
27 -4.8644 1.56917
28 -4.8428 1.41365
29 -4.8369 1.36809
30 -4.8245 1.26973
31 -4.8155 1.19558
32 -4.8087 1.13895
33 -4.7852 0.94050
34 -4.7707 0.81890
35 -4.7518 0.66546
36 -4.7486 0.64056
37 -4.7406 0.57900
38 -4.7138 0.38951
39 -4.7081 0.35310
40 -4.6962 0.28235
41 -4.6781 0.18716
42 -4.6539 0.08622
43 -4.6397 0.04047
44 -4.6216 -0.00482
45 -4.6179 -0.01232
46 -4.5946 -0.04765
47 -4.5442 -0.07084
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.925 16.722 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.722 20.083 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.343 0.004 0.001 -10.182 0.006 0.002
0.000 0.000 0.004 -7.344 -0.001 0.006 -10.185 -0.001
-0.000 -0.000 0.001 -0.001 -7.342 0.002 -0.001 -10.181
0.000 0.000 -10.182 0.006 0.002 -13.472 0.009 0.003
0.000 0.000 0.006 -10.185 -0.001 0.009 -13.476 -0.001
-0.000 -0.000 0.002 -0.001 -10.181 0.003 -0.001 -13.469
total augmentation occupancy for first ion, spin component: 1
2.690 -0.320 -0.009 -0.005 0.018 0.000 0.002 -0.003
-0.320 0.043 0.010 -0.001 -0.009 -0.000 -0.000 0.001
-0.009 0.010 1.018 0.038 0.013 -0.002 -0.001 -0.001
-0.005 -0.001 0.038 1.008 -0.006 -0.000 -0.004 0.000
0.018 -0.009 0.013 -0.006 1.031 -0.001 0.000 -0.003
0.000 -0.000 -0.002 -0.000 -0.001 0.000 -0.000 0.000
0.002 -0.000 -0.001 -0.004 0.000 -0.000 0.000 -0.000
-0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -257.19604 -131.99049 -338.15253 -41.28535 -18.32682 -1.15154
Hartree 308.80418 442.83089 271.35681 -30.98339 -16.64331 7.75288
E(xc) -193.21582 -193.13458 -193.30736 -0.01534 -0.07745 -0.05207
Local -687.67803 -943.91264 -553.19939 76.14324 35.26540 0.18275
n-local 174.01584 167.57005 163.02213 -1.38119 -0.02098 -2.98175
augment -35.08489 -33.58369 -32.24240 0.29545 0.05462 0.78836
Kinetic 666.38392 667.32405 662.43326 -2.75523 1.34879 -3.42930
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5015354 -19.4271145 -14.6201804 0.0182023 1.6002579 1.1093200
in kB -13.7234910 -14.4100382 -10.8445008 0.0135015 1.1869893 0.8228367
external PRESSURE = -12.9926767 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.996E+01 -.207E+01 -.243E+01 -.998E+01 0.242E+01 0.227E+01 -.787E-02 -.427E+00 0.283E+00 -.542E-02 -.531E-02 -.108E-02
0.125E+02 -.787E+00 -.692E+01 -.130E+02 0.136E+01 0.677E+01 0.613E+00 -.673E+00 0.214E+00 0.112E-01 -.109E-01 0.833E-03
-.322E+02 -.779E+01 0.129E+01 0.321E+02 0.804E+01 -.146E+01 -.440E-01 -.221E+00 0.200E+00 0.922E-03 -.273E-02 0.959E-02
-.140E+01 0.475E+01 -.815E+01 0.129E+01 -.482E+01 0.888E+01 -.648E-01 0.256E+00 -.997E+00 0.854E-02 0.114E-02 0.838E-02
-.139E+00 0.159E+02 0.318E+00 -.279E+01 -.179E+02 0.679E+00 0.274E+01 0.196E+01 -.979E+00 0.294E-02 -.143E-02 0.166E-02
-.674E+01 -.157E+01 -.764E+01 0.678E+01 0.160E+01 0.762E+01 0.107E-01 -.279E-01 -.609E-02 -.426E-02 -.860E-03 -.476E-02
-.105E+02 0.415E+01 -.527E+01 0.107E+02 -.439E+01 0.565E+01 -.315E+00 0.356E+00 -.510E+00 -.165E-03 0.417E-02 0.519E-03
0.989E+01 0.298E+01 0.142E+01 -.100E+02 -.289E+01 -.157E+01 0.255E+00 -.788E-01 0.189E+00 -.431E-02 0.990E-03 0.609E-03
0.305E+02 -.137E+02 0.761E+01 -.335E+02 0.149E+02 -.691E+01 0.294E+01 -.116E+01 -.743E+00 -.369E-02 0.269E-02 0.143E-02
0.132E+01 0.939E+01 0.958E+01 -.893E+00 -.913E+01 -.950E+01 -.483E+00 -.287E+00 -.316E-01 0.270E-02 0.684E-02 -.127E-01
-.925E+01 0.575E+01 0.736E+01 0.115E+02 -.758E+01 -.775E+01 -.228E+01 0.187E+01 0.440E+00 -.127E-02 0.877E-04 -.146E-02
-.294E+01 -.133E+01 0.182E+01 0.289E+01 0.131E+01 -.176E+01 -.752E-02 0.131E-01 -.114E-01 -.140E-02 0.823E-03 -.789E-03
-.204E+02 -.371E+01 0.621E+01 0.231E+02 0.496E+01 -.697E+01 -.261E+01 -.119E+01 0.750E+00 0.207E-02 -.639E-03 0.746E-03
0.321E+01 -.532E+00 -.170E+01 -.311E+01 0.432E+00 0.173E+01 -.483E-02 0.133E-01 -.169E-01 0.961E-03 0.744E-03 -.422E-03
-.188E+01 -.165E+01 0.651E+00 0.181E+01 0.172E+01 -.645E+00 0.604E-02 0.456E-01 0.770E-01 -.119E-03 -.414E-03 -.120E-02
-.598E+01 -.467E+01 0.229E+01 0.598E+01 0.455E+01 -.228E+01 -.249E-01 0.955E-01 -.740E-02 -.999E-04 0.410E-03 -.212E-03
-.341E+01 -.182E+01 -.337E+01 0.345E+01 0.171E+01 0.339E+01 0.881E-04 -.332E-01 0.533E-01 0.135E-03 -.144E-02 0.286E-02
0.253E+01 -.434E+00 -.259E+01 -.255E+01 0.324E+00 0.254E+01 -.153E-01 0.132E-01 -.108E-01 0.134E-03 0.209E-02 -.613E-03
0.662E+01 0.252E-01 0.113E+01 -.660E+01 -.104E+00 -.114E+01 -.136E-01 -.200E-02 -.960E-02 -.114E-02 0.671E-04 -.111E-02
0.403E+01 -.958E+00 -.204E+01 -.401E+01 0.977E+00 0.196E+01 -.165E-02 -.328E-01 0.136E-01 -.969E-03 -.132E-02 0.249E-02
-.872E+00 -.150E+01 0.982E+00 0.810E+00 0.142E+01 -.101E+01 -.146E-01 -.461E-01 0.117E-01 -.207E-03 -.235E-02 0.753E-03
0.258E+01 -.110E+01 0.285E+01 -.254E+01 0.102E+01 -.268E+01 0.561E-02 -.570E-02 0.134E-01 0.567E-03 -.158E-02 -.141E-04
0.210E+01 -.178E+01 -.411E+01 -.213E+01 0.173E+01 0.401E+01 0.352E-01 0.428E-01 0.261E-02 -.631E-03 0.125E-03 0.355E-03
0.375E+01 0.591E+00 -.255E+01 -.373E+01 -.549E+00 0.246E+01 -.344E-01 -.394E-01 0.110E-01 0.370E-03 -.238E-02 -.374E-03
0.654E+01 0.155E+01 0.610E+00 -.642E+01 -.149E+01 -.590E+00 0.110E-01 0.406E-01 -.686E-01 0.177E-02 0.172E-02 -.530E-03
-.133E+01 0.132E+01 -.897E+00 0.143E+01 -.127E+01 0.932E+00 0.586E-02 0.941E-01 -.395E-02 0.693E-03 0.140E-02 -.310E-03
-.221E+01 -.150E+01 -.298E+01 0.214E+01 0.157E+01 0.294E+01 -.135E-01 -.357E-01 0.303E-01 -.385E-02 -.126E-02 0.703E-03
0.583E+01 -.150E+01 0.450E+01 -.578E+01 0.156E+01 -.452E+01 0.224E-01 -.416E-01 0.250E-01 -.352E-03 0.527E-03 -.261E-03
-.288E+01 0.153E+01 0.310E+01 0.297E+01 -.151E+01 -.306E+01 -.218E-01 -.321E-01 0.461E-02 0.916E-03 -.136E-02 0.151E-02
-----------------------------------------------------------------------------------------------
-.704E+00 -.453E+00 0.109E+01 -.102E-13 -.140E-13 0.577E-14 0.690E+00 0.468E+00 -.108E+01 0.605E-02 -.101E-01 0.657E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.41233 12.12729 6.35818 -0.034329 -0.088755 0.127876
14.66749 7.21175 9.95289 0.131197 -0.115305 0.062697
6.43760 5.42064 5.31259 -0.071317 0.028310 0.042668
1.54401 3.57239 10.64818 -0.165912 0.190651 -0.260549
4.09434 1.08635 5.28361 -0.183313 -0.039603 0.019117
7.86062 2.86687 10.56804 0.054345 0.004918 -0.027746
4.19423 -0.38239 11.05274 -0.114443 0.117464 -0.129901
10.50933 0.00665 6.75117 0.119232 0.014200 0.038602
0.04096 8.63079 3.81438 -0.009948 0.056455 -0.038155
2.59784 5.45494 4.44068 -0.049718 -0.014347 0.038625
1.22857 7.67073 3.57098 0.003987 0.043339 0.050834
7.80446 7.91416 1.84322 -0.060013 0.000120 0.041083
5.44925 1.69392 4.89992 0.062692 0.058986 -0.007125
12.29317 11.98436 11.70860 0.095765 -0.086167 0.013775
1.53780 8.99218 0.49878 -0.068425 0.115771 0.081214
4.45631 8.71108 4.06188 -0.018616 -0.021592 0.010033
3.85147 6.92490 8.60683 0.045384 -0.142712 0.077244
10.36050 8.63626 10.33728 -0.040224 -0.095624 -0.065681
14.37410 4.02740 5.37973 0.007962 -0.080479 -0.020440
13.09576 2.84507 8.32737 0.019662 -0.015185 -0.068976
10.32932 4.63466 6.08109 -0.077353 -0.129985 -0.016968
12.01234 2.82409 2.94649 0.047387 -0.079202 0.189085
-0.04963 10.78831 9.64381 0.012632 -0.005638 -0.104216
11.48221 5.16396 10.36369 -0.014326 0.000639 -0.082327
12.91346 8.45129 6.94416 0.140301 0.103571 -0.049569
7.29985 10.25201 8.52340 0.106149 0.141109 0.029277
7.47456 6.96895 8.90936 -0.083752 0.031733 -0.008158
12.98156 -0.70177 3.21340 0.076726 0.025179 0.010918
8.22558 1.71205 3.23452 0.068269 -0.017851 0.046764
-----------------------------------------------------------------------------------
total drift: -0.007389 0.005238 0.016822
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.4370494355 eV
energy without entropy= -21.9642093102 energy(sigma->0) = -22.27943606
d Force =-0.2240070E+00[-0.192E+00,-0.256E+00] d Energy =-0.2233630E+00-0.644E-03
d Force = 0.7403896E+01[ 0.704E+01, 0.777E+01] d Ewald = 0.7402949E+01 0.947E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.287E-01 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 164.6339
eigenvalue spectrum of G is969.1507100.5719 27.8668 27.8668 3.3742 11.8034 11.8034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3495405E-02 (-0.5207796E-02)
number of electron 63.9999973 magnetization
augmentation part -0.5535173 magnetization
free energy = -0.224335545332E+02 energy without entropy= -0.219607455277E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2797102E-02 (-0.9658044E-03)
number of electron 63.9999975 magnetization
augmentation part -0.5990136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0266
0.0266
free energy = -0.224363516349E+02 energy without entropy= -0.219529135372E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) : 0.3052506E-02 (-0.1112110E-02)
number of electron 63.9999972 magnetization
augmentation part -0.5545513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0423
0.0628 0.0219
free energy = -0.224332991285E+02 energy without entropy= -0.219604113988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7336310E-03 (-0.4223102E-03)
number of electron 63.9999974 magnetization
augmentation part -0.5490689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0637
0.1430 0.0296 0.0185
free energy = -0.224340327595E+02 energy without entropy= -0.219589225953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) : 0.4559492E-03 (-0.2103617E-03)
number of electron 63.9999972 magnetization
augmentation part -0.5504465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0697
0.1880 0.0465 0.0180 0.0262
free energy = -0.224335768103E+02 energy without entropy= -0.219628351788E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.1698280E-03 (-0.1088308E-03)
number of electron 63.9999973 magnetization
augmentation part -0.5606434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1106
0.3890 0.0945 0.0301 0.0178 0.0214
free energy = -0.224337466382E+02 energy without entropy= -0.219590998234E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.7774902E-04 (-0.1418293E-03)
number of electron 63.9999973 magnetization
augmentation part -0.5632039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1157
0.4940 0.1034 0.0319 0.0266 0.0176 0.0204
free energy = -0.224338243873E+02 energy without entropy= -0.219579089612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 577
total energy-change (2. order) : 0.1552982E-03 (-0.1117827E-03)
number of electron 63.9999973 magnetization
augmentation part -0.5505957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1354
0.6515 0.1289 0.0769 0.0308 0.0230 0.0174 0.0192
free energy = -0.224336690890E+02 energy without entropy= -0.219614078735E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) : 0.3136133E-04 (-0.3307580E-04)
number of electron 63.9999973 magnetization
augmentation part -0.5552358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1420
0.6897 0.1803 0.1059 0.0699 0.0305 0.0230 0.0192 0.0174
free energy = -0.224336377277E+02 energy without entropy= -0.219603669258E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) : 0.3907640E-05 (-0.5697603E-05)
number of electron 63.9999973 magnetization
augmentation part -0.5552358 magnetization
free energy = -0.224336338200E+02 energy without entropy= -0.219604268243E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8202 2 -74.0263 3 -74.0012 4 -96.2744 5 -95.7321
6 -96.1600 7 -96.0714 8 -96.4317 9 -95.5608 10 -78.9096
11 -40.6981 12 -40.5399 13 -41.1485 14 -40.5304 15 -40.2203
16 -40.4930 17 -40.5632 18 -40.7444 19 -40.8504 20 -40.5305
21 -40.6416 22 -40.6853 23 -40.7675 24 -40.6366 25 -40.4386
26 -40.2171 27 -40.7191 28 -40.4502 29 -40.1794
E-fermi : -4.7921 XC(G=0): -3.3955 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6518 2.00000
2 -16.2770 2.00000
3 -16.2742 2.00000
4 -16.2257 2.00000
5 -12.6431 2.00000
6 -12.2401 2.00000
7 -11.7467 2.00000
8 -11.7153 2.00000
9 -11.6851 2.00000
10 -11.5878 2.00000
11 -7.2757 2.00000
12 -6.9402 2.00000
13 -5.3552 2.00050
14 -5.3157 2.00135
15 -5.2834 2.00281
16 -5.2027 2.01344
17 -5.1398 2.03382
18 -5.1125 2.04594
19 -5.0410 2.07080
20 -5.0340 2.07084
21 -4.9955 2.05356
22 -4.9809 2.03657
23 -4.9530 1.98229
24 -4.9439 1.95765
25 -4.8847 1.69790
26 -4.8802 1.67095
27 -4.8532 1.49114
28 -4.8403 1.39469
29 -4.8342 1.34757
30 -4.8217 1.24746
31 -4.8106 1.15514
32 -4.7993 1.06034
33 -4.7751 0.85638
34 -4.7696 0.81052
35 -4.7538 0.68224
36 -4.7435 0.60176
37 -4.7341 0.53136
38 -4.7058 0.33957
39 -4.6880 0.23733
40 -4.6853 0.22353
41 -4.6655 0.13125
42 -4.6426 0.04908
43 -4.6342 0.02531
44 -4.6281 0.01005
45 -4.6060 -0.03277
46 -4.5949 -0.04731
47 -4.5770 -0.06260
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6517 2.00000
2 -16.2769 2.00000
3 -16.2742 2.00000
4 -16.2257 2.00000
5 -12.6431 2.00000
6 -12.2401 2.00000
7 -11.7467 2.00000
8 -11.7152 2.00000
9 -11.6852 2.00000
10 -11.5879 2.00000
11 -7.2756 2.00000
12 -6.9402 2.00000
13 -5.3999 2.00015
14 -5.3112 2.00150
15 -5.2441 2.00633
16 -5.1884 2.01699
17 -5.1548 2.02786
18 -5.0642 2.06622
19 -5.0496 2.06981
20 -5.0388 2.07089
21 -5.0169 2.06731
22 -4.9673 2.01388
23 -4.9352 1.93030
24 -4.9283 1.90603
25 -4.8879 1.71663
26 -4.8770 1.65145
27 -4.8619 1.55264
28 -4.8452 1.43222
29 -4.8349 1.35321
30 -4.8241 1.26666
31 -4.8188 1.22327
32 -4.8017 1.08124
33 -4.7835 0.92731
34 -4.7726 0.83545
35 -4.7598 0.73037
36 -4.7424 0.59345
37 -4.7316 0.51270
38 -4.7292 0.49541
39 -4.7130 0.38472
40 -4.6961 0.28175
41 -4.6633 0.12219
42 -4.6543 0.08780
43 -4.6324 0.02057
44 -4.6160 -0.01580
45 -4.6044 -0.03514
46 -4.5929 -0.04944
47 -4.5753 -0.06360
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6517 2.00000
2 -16.2769 2.00000
3 -16.2742 2.00000
4 -16.2257 2.00000
5 -12.6431 2.00000
6 -12.2401 2.00000
7 -11.7467 2.00000
8 -11.7153 2.00000
9 -11.6852 2.00000
10 -11.5878 2.00000
11 -7.2757 2.00000
12 -6.9402 2.00000
13 -5.3512 2.00056
14 -5.3168 2.00131
15 -5.3087 2.00159
16 -5.1766 2.02037
17 -5.1371 2.03497
18 -5.1005 2.05153
19 -5.0611 2.06715
20 -5.0310 2.07062
21 -5.0090 2.06360
22 -4.9592 1.99711
23 -4.9468 1.96595
24 -4.9315 1.91757
25 -4.8892 1.72391
26 -4.8749 1.63853
27 -4.8681 1.59465
28 -4.8409 1.39976
29 -4.8367 1.36709
30 -4.8163 1.20285
31 -4.8097 1.14808
32 -4.7998 1.06503
33 -4.7709 0.82171
34 -4.7668 0.78751
35 -4.7455 0.61713
36 -4.7385 0.56399
37 -4.7333 0.52518
38 -4.7160 0.40463
39 -4.6990 0.29863
40 -4.6847 0.22036
41 -4.6686 0.14464
42 -4.6495 0.07118
43 -4.6248 0.00231
44 -4.6187 -0.01068
45 -4.6136 -0.02013
46 -4.5990 -0.04238
47 -4.5589 -0.06977
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6516 2.00000
2 -16.2769 2.00000
3 -16.2742 2.00000
4 -16.2256 2.00000
5 -12.6431 2.00000
6 -12.2401 2.00000
7 -11.7467 2.00000
8 -11.7152 2.00000
9 -11.6852 2.00000
10 -11.5879 2.00000
11 -7.2756 2.00000
12 -6.9401 2.00000
13 -5.3802 2.00026
14 -5.3445 2.00066
15 -5.2789 2.00310
16 -5.1430 2.03248
17 -5.1164 2.04415
18 -5.0732 2.06315
19 -5.0577 2.06807
20 -5.0402 2.07084
21 -5.0136 2.06597
22 -4.9649 2.00928
23 -4.9443 1.95858
24 -4.9155 1.85470
25 -4.8962 1.76225
26 -4.8754 1.64160
27 -4.8642 1.56814
28 -4.8427 1.41295
29 -4.8368 1.36751
30 -4.8244 1.26917
31 -4.8152 1.19393
32 -4.8088 1.14063
33 -4.7852 0.94178
34 -4.7706 0.81862
35 -4.7519 0.66702
36 -4.7487 0.64195
37 -4.7405 0.57892
38 -4.7137 0.38938
39 -4.7079 0.35248
40 -4.6964 0.28367
41 -4.6781 0.18776
42 -4.6536 0.08545
43 -4.6399 0.04101
44 -4.6216 -0.00464
45 -4.6178 -0.01227
46 -4.5951 -0.04706
47 -4.5461 -0.07091
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.925 16.722 -0.000 0.000 -0.000 0.000 0.000 -0.000
16.722 20.083 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.343 0.004 0.001 -10.182 0.006 0.002
0.000 0.000 0.004 -7.344 -0.001 0.006 -10.185 -0.001
-0.000 -0.000 0.001 -0.001 -7.342 0.002 -0.001 -10.181
0.000 0.000 -10.182 0.006 0.002 -13.472 0.009 0.003
0.000 0.000 0.006 -10.185 -0.001 0.009 -13.476 -0.001
-0.000 -0.000 0.002 -0.001 -10.181 0.003 -0.001 -13.470
total augmentation occupancy for first ion, spin component: 1
2.689 -0.320 -0.009 -0.005 0.018 0.000 0.002 -0.003
-0.320 0.042 0.010 -0.002 -0.010 -0.000 -0.000 0.001
-0.009 0.010 1.019 0.039 0.013 -0.002 -0.001 -0.001
-0.005 -0.002 0.039 1.007 -0.006 -0.000 -0.004 0.000
0.018 -0.010 0.013 -0.006 1.032 -0.001 0.000 -0.003
0.000 -0.000 -0.002 -0.000 -0.001 0.000 -0.000 0.000
0.002 -0.000 -0.001 -0.004 0.000 -0.000 0.000 -0.000
-0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -257.15468 -132.16860 -338.19691 -41.29896 -18.29696 -1.05642
Hartree 308.80228 442.58930 271.28474 -31.01004 -16.60345 7.84180
E(xc) -193.21001 -193.13013 -193.30413 -0.01506 -0.07804 -0.05259
Local -687.71015 -943.51008 -553.10173 76.19012 35.19993 -0.00753
n-local 174.00680 167.56536 163.04409 -1.38849 -0.01005 -2.96809
augment -35.08616 -33.58465 -32.25093 0.29601 0.05215 0.78594
Kinetic 666.33404 667.31634 662.42096 -2.76504 1.34568 -3.42287
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5485909 -19.4531631 -14.6346232 0.0085441 1.6092668 1.1202528
in kB -13.7583944 -14.4293597 -10.8552137 0.0063375 1.1936717 0.8309462
external PRESSURE = -13.0143226 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.995E+01 -.205E+01 -.244E+01 -.999E+01 0.240E+01 0.229E+01 -.608E-02 -.427E+00 0.284E+00 0.116E-01 -.113E-01 0.576E-03
0.125E+02 -.837E+00 -.688E+01 -.130E+02 0.139E+01 0.673E+01 0.618E+00 -.675E+00 0.216E+00 0.748E-02 0.627E-02 -.200E-02
-.322E+02 -.779E+01 0.129E+01 0.322E+02 0.804E+01 -.144E+01 -.471E-01 -.221E+00 0.200E+00 -.158E-01 0.121E-02 -.249E-02
-.142E+01 0.479E+01 -.811E+01 0.131E+01 -.486E+01 0.886E+01 -.735E-01 0.263E+00 -.101E+01 0.108E-01 0.492E-02 0.436E-02
-.170E+00 0.158E+02 0.328E+00 -.277E+01 -.178E+02 0.662E+00 0.277E+01 0.198E+01 -.974E+00 0.467E-02 0.156E-02 -.120E-02
-.670E+01 -.155E+01 -.763E+01 0.675E+01 0.158E+01 0.761E+01 0.173E-01 -.216E-01 -.134E-01 -.872E-02 -.114E-02 0.126E-02
-.105E+02 0.412E+01 -.524E+01 0.107E+02 -.436E+01 0.562E+01 -.325E+00 0.352E+00 -.516E+00 0.581E-02 0.676E-02 0.223E-02
0.986E+01 0.298E+01 0.142E+01 -.100E+02 -.289E+01 -.157E+01 0.263E+00 -.774E-01 0.190E+00 -.742E-02 -.292E-02 0.758E-03
0.305E+02 -.137E+02 0.759E+01 -.335E+02 0.149E+02 -.688E+01 0.295E+01 -.116E+01 -.744E+00 0.641E-02 -.123E-02 -.866E-03
0.134E+01 0.940E+01 0.955E+01 -.907E+00 -.912E+01 -.948E+01 -.480E+00 -.286E+00 -.333E-01 -.386E-02 -.424E-03 -.203E-02
-.926E+01 0.574E+01 0.735E+01 0.115E+02 -.757E+01 -.774E+01 -.228E+01 0.187E+01 0.440E+00 0.171E-02 -.733E-03 0.309E-03
-.294E+01 -.133E+01 0.181E+01 0.288E+01 0.131E+01 -.176E+01 -.763E-02 0.131E-01 -.115E-01 -.184E-02 0.449E-03 -.120E-02
-.204E+02 -.369E+01 0.618E+01 0.231E+02 0.494E+01 -.693E+01 -.261E+01 -.119E+01 0.746E+00 -.584E-02 -.264E-02 0.104E-02
0.321E+01 -.528E+00 -.169E+01 -.310E+01 0.429E+00 0.172E+01 -.476E-02 0.133E-01 -.167E-01 -.155E-02 -.101E-03 0.277E-03
-.188E+01 -.165E+01 0.649E+00 0.181E+01 0.173E+01 -.646E+00 0.614E-02 0.457E-01 0.769E-01 0.700E-03 -.197E-02 0.864E-03
-.598E+01 -.467E+01 0.229E+01 0.598E+01 0.456E+01 -.227E+01 -.249E-01 0.953E-01 -.746E-02 0.710E-03 -.117E-03 -.101E-02
-.341E+01 -.181E+01 -.337E+01 0.345E+01 0.171E+01 0.339E+01 0.209E-05 -.332E-01 0.535E-01 0.486E-03 -.181E-02 0.123E-02
0.253E+01 -.441E+00 -.259E+01 -.255E+01 0.331E+00 0.254E+01 -.153E-01 0.130E-01 -.107E-01 -.145E-02 0.525E-03 0.166E-02
0.662E+01 0.265E-01 0.113E+01 -.660E+01 -.106E+00 -.114E+01 -.136E-01 -.187E-02 -.987E-02 0.338E-02 0.878E-03 -.194E-02
0.403E+01 -.957E+00 -.204E+01 -.401E+01 0.974E+00 0.195E+01 -.169E-02 -.328E-01 0.136E-01 0.511E-03 -.123E-03 0.259E-02
-.871E+00 -.150E+01 0.983E+00 0.809E+00 0.141E+01 -.101E+01 -.146E-01 -.462E-01 0.117E-01 -.133E-02 -.922E-03 0.209E-03
0.258E+01 -.109E+01 0.284E+01 -.254E+01 0.102E+01 -.267E+01 0.573E-02 -.557E-02 0.133E-01 0.642E-03 -.108E-02 -.196E-02
0.210E+01 -.178E+01 -.410E+01 -.213E+01 0.173E+01 0.399E+01 0.352E-01 0.428E-01 0.277E-02 0.223E-03 -.165E-02 0.300E-03
0.374E+01 0.589E+00 -.255E+01 -.372E+01 -.548E+00 0.246E+01 -.349E-01 -.395E-01 0.111E-01 -.107E-02 -.244E-03 0.217E-02
0.653E+01 0.155E+01 0.608E+00 -.641E+01 -.149E+01 -.589E+00 0.110E-01 0.407E-01 -.687E-01 0.166E-02 0.111E-02 0.282E-03
-.133E+01 0.132E+01 -.897E+00 0.143E+01 -.127E+01 0.931E+00 0.583E-02 0.943E-01 -.388E-02 0.724E-03 0.977E-03 0.312E-03
-.221E+01 -.150E+01 -.298E+01 0.214E+01 0.157E+01 0.294E+01 -.135E-01 -.359E-01 0.304E-01 -.309E-02 -.122E-02 0.289E-02
0.583E+01 -.149E+01 0.449E+01 -.577E+01 0.156E+01 -.451E+01 0.224E-01 -.415E-01 0.248E-01 -.219E-03 -.469E-03 0.462E-04
-.288E+01 0.153E+01 0.310E+01 0.297E+01 -.151E+01 -.305E+01 -.218E-01 -.322E-01 0.466E-02 -.175E-02 -.136E-02 -.118E-02
-----------------------------------------------------------------------------------------------
-.742E+00 -.476E+00 0.111E+01 -.151E-13 0.167E-13 -.222E-14 0.733E+00 0.495E+00 -.110E+01 0.359E-02 -.685E-02 0.751E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.41176 12.12868 6.35719 -0.033920 -0.087890 0.127400
14.66749 7.21019 9.95390 0.132725 -0.117948 0.063724
6.43687 5.42085 5.31242 -0.072706 0.028319 0.042439
1.54371 3.57319 10.64986 -0.167322 0.193930 -0.261506
4.09453 1.08645 5.28240 -0.169532 -0.032433 0.014529
7.86292 2.86989 10.56891 0.057863 0.011922 -0.030343
4.19570 -0.38515 11.05388 -0.115319 0.114314 -0.130047
10.50773 0.00496 6.75090 0.119243 0.013943 0.039345
0.04099 8.63003 3.81366 -0.009518 0.055576 -0.038656
2.59877 5.45498 4.44028 -0.048908 -0.014319 0.038764
1.22886 7.67020 3.57032 0.002915 0.043446 0.050557
7.80504 7.91419 1.84263 -0.060041 -0.000184 0.041153
5.45093 1.69455 4.90005 0.049865 0.052559 -0.002110
12.29318 11.98547 11.71103 0.096176 -0.086237 0.015189
1.53797 8.99125 0.49816 -0.067810 0.115982 0.080767
4.45638 8.71101 4.06193 -0.018675 -0.022527 0.010147
3.85043 6.92575 8.60637 0.044145 -0.143044 0.077605
10.36111 8.63539 10.33785 -0.040322 -0.097496 -0.065577
14.37439 4.02808 5.37850 0.008307 -0.080601 -0.020850
13.09535 2.84434 8.32767 0.020102 -0.016273 -0.069006
10.32966 4.63634 6.08188 -0.077252 -0.129783 -0.016348
12.01251 2.82470 2.94397 0.047509 -0.079245 0.188371
-0.05018 10.78929 9.64537 0.012790 -0.005120 -0.102850
11.48070 5.16523 10.36517 -0.016798 0.000571 -0.081384
12.91206 8.45000 6.94401 0.139002 0.104031 -0.049952
7.29848 10.25128 8.52311 0.105638 0.141405 0.029536
7.47609 6.96841 8.90975 -0.082555 0.030145 -0.007130
12.98110 -0.70221 3.21197 0.076470 0.025048 0.009617
8.22483 1.71157 3.23380 0.067927 -0.018091 0.046618
-----------------------------------------------------------------------------------
total drift: -0.005596 0.012695 0.013758
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.4336338200 eV
energy without entropy= -21.9604268243 energy(sigma->0) = -22.27589815
d Force =-0.3382222E-02[-0.336E-02,-0.341E-02] d Energy =-0.3415615E-02 0.334E-04
d Force = 0.1811403E+00[ 0.181E+00, 0.182E+00] d Ewald = 0.1811403E+00-0.228E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.284E-01 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 154.3434
eigenvalue spectrum of G is961.6333130.6464 47.2455 47.2455 26.6449 12.7405 2.6818 5.9095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.4794016E+00 (-0.7696112E+01)
number of electron 64.0000001 magnetization
augmentation part -0.5579877 magnetization
free energy = -0.219542361770E+02 energy without entropy= -0.214713152643E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.1218465E+01 (-0.4838556E+00)
number of electron 63.9999973 magnetization
augmentation part -0.0821497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0524
0.0524
free energy = -0.231727006798E+02 energy without entropy= -0.230213646836E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.7369616E+00 (-0.2302189E+00)
number of electron 64.0000018 magnetization
augmentation part -0.5789596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0722
0.1200 0.0244
free energy = -0.224357391099E+02 energy without entropy= -0.220150568137E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) : 0.9738414E-01 (-0.1237884E+00)
number of electron 64.0000000 magnetization
augmentation part -0.7912059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1309
0.3322 0.0393 0.0213
free energy = -0.223383549681E+02 energy without entropy= -0.219393708070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4315118E-01 (-0.1025672E+00)
number of electron 64.0000003 magnetization
augmentation part -0.7045737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1307
0.4255 0.0478 0.0293 0.0202
free energy = -0.222952037922E+02 energy without entropy= -0.218039335947E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3735237E-01 (-0.1223175E+00)
number of electron 63.9999997 magnetization
augmentation part -0.2244245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1588
0.6010 0.1119 0.0383 0.0214 0.0214
free energy = -0.223325561576E+02 energy without entropy= -0.219796370125E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1144086E+00 (-0.4753340E-01)
number of electron 64.0000002 magnetization
augmentation part -0.4732220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1389
0.6024 0.1185 0.0376 0.0320 0.0215 0.0215
free energy = -0.222181475713E+02 energy without entropy= -0.217803389052E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 571
total energy-change (2. order) : 0.3624960E-01 (-0.3122323E-01)
number of electron 63.9999999 magnetization
augmentation part -0.5579688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1418
0.5687 0.2115 0.1070 0.0394 0.0224 0.0224 0.0209
free energy = -0.221818979667E+02 energy without entropy= -0.216907185233E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.4668673E-02 (-0.7681215E-02)
number of electron 64.0000001 magnetization
augmentation part -0.5045351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1553
0.4570 0.4570 0.1234 0.1002 0.0391 0.0224 0.0224 0.0209
free energy = -0.221772292940E+02 energy without entropy= -0.217046532823E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2845558E-02 (-0.4172159E-02)
number of electron 64.0000000 magnetization
augmentation part -0.5430696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1948
0.6454 0.6454 0.1729 0.1080 0.0765 0.0391 0.0209 0.0224 0.0224
free energy = -0.221800748520E+02 energy without entropy= -0.216941975816E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4027386E-03 (-0.4125520E-02)
number of electron 64.0000002 magnetization
augmentation part -0.5378682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2520
0.9432 0.9432 0.2285 0.1285 0.1028 0.0691 0.0391 0.0209 0.0224 0.0224
free energy = -0.221796721133E+02 energy without entropy= -0.216986683559E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1298283E-02 (-0.2437991E-02)
number of electron 64.0000001 magnetization
augmentation part -0.5747239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2906
1.1712 1.1712 0.2932 0.1716 0.1174 0.1001 0.0674 0.0391 0.0209 0.0224
0.0224
free energy = -0.221783738301E+02 energy without entropy= -0.216821335988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 13) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9198802E-03 (-0.1305940E-02)
number of electron 64.0000001 magnetization
augmentation part -0.5761953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3129
1.3203 1.3203 0.3822 0.2157 0.1375 0.1095 0.0974 0.0675 0.0391 0.0209
0.0224 0.0224
free energy = -0.221774539499E+02 energy without entropy= -0.216846060837E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4556201E-05 (-0.5894091E-03)
number of electron 64.0000001 magnetization
augmentation part -0.5788107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3207
1.7057 1.1116 0.4214 0.2561 0.1697 0.1309 0.1064 0.0953 0.0673 0.0391
0.0209 0.0224 0.0224
free energy = -0.221774585061E+02 energy without entropy= -0.216826202046E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 15) ---------------------------------------
eigenvalue-minimisations : 689
total energy-change (2. order) : 0.2017802E-03 (-0.4581206E-03)
number of electron 64.0000001 magnetization
augmentation part -0.5678721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3302
1.8458 1.0743 0.4156 0.4156 0.2197 0.1594 0.1207 0.1041 0.0949 0.0674
0.0391 0.0209 0.0224 0.0224
free energy = -0.221772567259E+02 energy without entropy= -0.216849099046E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 16) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2368902E-03 (-0.3076316E-03)
number of electron 64.0000001 magnetization
augmentation part -0.5577157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3639
2.1320 0.9958 0.6445 0.6445 0.2434 0.1765 0.0391 0.0209 0.0224 0.0224
0.1362 0.0674 0.1160 0.1028 0.0947
free energy = -0.221774936161E+02 energy without entropy= -0.216887735649E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1677323E-03 (-0.2077246E-03)
number of electron 64.0000001 magnetization
augmentation part -0.5545028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3629
2.2210 0.9270 0.7278 0.7278 0.2510 0.1864 0.1615 0.0391 0.0209 0.0224
0.0224 0.0674 0.1236 0.1097 0.1033 0.0947
free energy = -0.221776613483E+02 energy without entropy= -0.216888095271E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1965708E-03 (-0.1013925E-03)
number of electron 64.0000001 magnetization
augmentation part -0.5512101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3704
2.2932 0.8904 0.8904 0.6890 0.3717 0.2467 0.1782 0.0391 0.0224 0.0224
0.0209 0.1405 0.0674 0.1212 0.1084 0.0941 0.1013
free energy = -0.221774647776E+02 energy without entropy= -0.216903375117E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.4855612E-04 (-0.5066694E-04)
number of electron 64.0000001 magnetization
augmentation part -0.5545773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3871
2.3746 1.0454 1.0454 0.5986 0.5986 0.2506 0.1819 0.0209 0.0224 0.0224
0.0391 0.1508 0.1332 0.0674 0.1180 0.0941 0.1018 0.1018
free energy = -0.221775133337E+02 energy without entropy= -0.216885397342E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 20) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.7381144E-05 (-0.2690320E-04)
number of electron 64.0000001 magnetization
augmentation part -0.5540806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3982
2.4858 1.1529 1.1529 0.6402 0.6402 0.2605 0.2056 0.1849 0.0391 0.0224
0.0224 0.0209 0.1436 0.0674 0.1239 0.1091 0.1051 0.0957 0.0937
free energy = -0.221775207148E+02 energy without entropy= -0.216896513669E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 21) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.2765142E-04 (-0.5234957E-05)
number of electron 64.0000001 magnetization
augmentation part -0.5558877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4080
2.5899 1.2356 1.2356 0.6628 0.6628 0.3429 0.2406 0.1868 0.1670 0.0391
0.0209 0.0224 0.0224 0.1404 0.0674 0.1233 0.1084 0.1030 0.0963 0.0932
free energy = -0.221774930634E+02 energy without entropy= -0.216889502446E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 22) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) : 0.1052658E-04 ( 0.2567201E-05)
number of electron 64.0000001 magnetization
augmentation part -0.5554288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4180
2.7160 1.2987 1.2987 0.6963 0.6963 0.4491 0.2425 0.2248 0.1744 0.0209
0.0224 0.0224 0.0391 0.1517 0.0674 0.1357 0.1220 0.1063 0.1041 0.0952
0.0929
free energy = -0.221774825368E+02 energy without entropy= -0.216893192557E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 23) ---------------------------------------
eigenvalue-minimisations : 321
total energy-change (2. order) : 0.8171311E-05 ( 0.6050940E-05)
number of electron 64.0000001 magnetization
augmentation part -0.5554288 magnetization
free energy = -0.221774743655E+02 energy without entropy= -0.216891395149E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8189 2 -74.0314 3 -73.9999 4 -96.2542 5 -95.7265
6 -96.1585 7 -96.0623 8 -96.4205 9 -95.5778 10 -78.9077
11 -40.6934 12 -40.5356 13 -41.1633 14 -40.5471 15 -40.2377
16 -40.4798 17 -40.5718 18 -40.7374 19 -40.8324 20 -40.5435
21 -40.6449 22 -40.6714 23 -40.7498 24 -40.6526 25 -40.4444
26 -40.2119 27 -40.6960 28 -40.4518 29 -40.1644
E-fermi : -4.7923 XC(G=0): -3.4004 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6517 2.00000
2 -16.2800 2.00000
3 -16.2738 2.00000
4 -16.2251 2.00000
5 -12.6527 2.00000
6 -12.2492 2.00000
7 -11.7477 2.00000
8 -11.7185 2.00000
9 -11.6811 2.00000
10 -11.5756 2.00000
11 -7.2776 2.00000
12 -6.9454 2.00000
13 -5.3356 2.00083
14 -5.3012 2.00189
15 -5.2594 2.00467
16 -5.1791 2.01966
17 -5.1318 2.03731
18 -5.1102 2.04709
19 -5.0376 2.07091
20 -5.0316 2.07066
21 -4.9890 2.04663
22 -4.9758 2.02865
23 -4.9435 1.95601
24 -4.9406 1.94711
25 -4.8850 1.69920
26 -4.8800 1.66933
27 -4.8508 1.47288
28 -4.8409 1.39805
29 -4.8312 1.32255
30 -4.8200 1.23218
31 -4.8128 1.17276
32 -4.8015 1.07799
33 -4.7735 0.84195
34 -4.7705 0.81691
35 -4.7555 0.69442
36 -4.7447 0.60990
37 -4.7338 0.52801
38 -4.7032 0.32245
39 -4.6889 0.24169
40 -4.6834 0.21303
41 -4.6703 0.15135
42 -4.6440 0.05288
43 -4.6352 0.02751
44 -4.6314 0.01777
45 -4.6196 -0.00900
46 -4.6057 -0.03333
47 -4.5851 -0.05693
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6515 2.00000
2 -16.2800 2.00000
3 -16.2737 2.00000
4 -16.2251 2.00000
5 -12.6527 2.00000
6 -12.2491 2.00000
7 -11.7477 2.00000
8 -11.7185 2.00000
9 -11.6811 2.00000
10 -11.5757 2.00000
11 -7.2775 2.00000
12 -6.9453 2.00000
13 -5.3819 2.00025
14 -5.2946 2.00220
15 -5.2156 2.01078
16 -5.1762 2.02056
17 -5.1498 2.02984
18 -5.0638 2.06641
19 -5.0457 2.07039
20 -5.0170 2.06732
21 -5.0043 2.06061
22 -4.9635 2.00619
23 -4.9343 1.92658
24 -4.9298 1.91078
25 -4.8913 1.73463
26 -4.8769 1.64993
27 -4.8615 1.54845
28 -4.8447 1.42716
29 -4.8336 1.34193
30 -4.8245 1.26861
31 -4.8180 1.21563
32 -4.8002 1.06732
33 -4.7763 0.86493
34 -4.7706 0.81751
35 -4.7593 0.72534
36 -4.7465 0.62365
37 -4.7317 0.51250
38 -4.7298 0.49872
39 -4.7140 0.39064
40 -4.6976 0.28974
41 -4.6619 0.11599
42 -4.6538 0.08549
43 -4.6395 0.03955
44 -4.6231 -0.00176
45 -4.6170 -0.01422
46 -4.6002 -0.04109
47 -4.5783 -0.06188
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6515 2.00000
2 -16.2800 2.00000
3 -16.2737 2.00000
4 -16.2251 2.00000
5 -12.6527 2.00000
6 -12.2491 2.00000
7 -11.7477 2.00000
8 -11.7185 2.00000
9 -11.6811 2.00000
10 -11.5756 2.00000
11 -7.2776 2.00000
12 -6.9453 2.00000
13 -5.3339 2.00087
14 -5.2932 2.00227
15 -5.2841 2.00277
16 -5.1718 2.02194
17 -5.1233 2.04108
18 -5.0982 2.05264
19 -5.0581 2.06801
20 -5.0197 2.06824
21 -5.0016 2.05864
22 -4.9594 1.99711
23 -4.9455 1.96175
24 -4.9238 1.88841
25 -4.8871 1.71106
26 -4.8717 1.61728
27 -4.8657 1.57710
28 -4.8400 1.39104
29 -4.8367 1.36555
30 -4.8156 1.19566
31 -4.8094 1.14469
32 -4.8013 1.07643
33 -4.7705 0.81718
34 -4.7631 0.75593
35 -4.7502 0.65237
36 -4.7408 0.57964
37 -4.7324 0.51788
38 -4.7229 0.44989
39 -4.7033 0.32305
40 -4.6806 0.19903
41 -4.6650 0.12869
42 -4.6518 0.07860
43 -4.6288 0.01136
44 -4.6260 0.00461
45 -4.6192 -0.00996
46 -4.6030 -0.03728
47 -4.5746 -0.06406
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6515 2.00000
2 -16.2800 2.00000
3 -16.2737 2.00000
4 -16.2251 2.00000
5 -12.6527 2.00000
6 -12.2491 2.00000
7 -11.7477 2.00000
8 -11.7185 2.00000
9 -11.6811 2.00000
10 -11.5757 2.00000
11 -7.2775 2.00000
12 -6.9453 2.00000
13 -5.3621 2.00042
14 -5.3242 2.00110
15 -5.2572 2.00489
16 -5.1334 2.03662
17 -5.1103 2.04707
18 -5.0704 2.06424
19 -5.0531 2.06917
20 -5.0258 2.06983
21 -4.9987 2.05629
22 -4.9609 2.00055
23 -4.9423 1.95242
24 -4.9137 1.84657
25 -4.8936 1.74746
26 -4.8744 1.63446
27 -4.8648 1.57129
28 -4.8445 1.42534
29 -4.8373 1.37014
30 -4.8223 1.25098
31 -4.8151 1.19208
32 -4.8056 1.11241
33 -4.7799 0.89574
34 -4.7738 0.84428
35 -4.7538 0.68133
36 -4.7478 0.63372
37 -4.7414 0.58485
38 -4.7137 0.38858
39 -4.7097 0.36273
40 -4.7005 0.30650
41 -4.6787 0.18984
42 -4.6511 0.07607
43 -4.6455 0.05760
44 -4.6340 0.02429
45 -4.6251 0.00267
46 -4.5961 -0.04611
47 -4.5539 -0.07056
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.925 16.722 0.000 0.000 -0.000 0.000 0.000 -0.000
16.722 20.083 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.342 0.004 0.001 -10.182 0.005 0.002
0.000 0.000 0.004 -7.344 -0.001 0.005 -10.185 -0.001
-0.000 -0.000 0.001 -0.001 -7.341 0.002 -0.001 -10.180
0.000 0.000 -10.182 0.005 0.002 -13.471 0.008 0.003
0.000 0.000 0.005 -10.185 -0.001 0.008 -13.476 -0.001
-0.000 -0.000 0.002 -0.001 -10.180 0.003 -0.001 -13.469
total augmentation occupancy for first ion, spin component: 1
2.690 -0.320 -0.009 -0.006 0.017 0.001 0.002 -0.003
-0.320 0.042 0.010 0.000 -0.009 -0.000 -0.000 0.001
-0.009 0.010 1.019 0.036 0.013 -0.002 -0.001 -0.001
-0.006 0.000 0.036 1.004 -0.007 -0.001 -0.004 0.000
0.017 -0.009 0.013 -0.007 1.031 -0.001 0.000 -0.002
0.001 -0.000 -0.002 -0.001 -0.001 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.004 0.000 0.000 0.000 -0.000
-0.003 0.001 -0.001 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -253.36978 -143.94962 -339.29319 -40.72199 -16.58051 -0.72698
Hartree 312.21681 431.56701 269.49524 -30.64543 -15.33554 8.53826
E(xc) -193.24429 -193.16523 -193.32544 -0.01571 -0.07365 -0.05014
Local -694.88771 -921.01532 -550.23073 75.24742 32.21091 -0.63603
n-local 174.08212 167.76782 163.12632 -1.30179 0.05695 -3.13970
augment -35.07006 -33.61488 -32.24167 0.28504 0.03992 0.82886
Kinetic 666.62052 667.86558 662.44747 -2.78264 1.17073 -3.74876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1830942 -19.0753384 -14.5527133 0.0649123 1.4888122 1.0655208
in kB -13.4872877 -14.1491087 -10.7944571 0.0481486 1.1043246 0.7903487
external PRESSURE = -12.8102845 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.999E+01 -.229E+01 -.285E+01 -.100E+02 0.262E+01 0.277E+01 -.269E-01 -.401E+00 0.202E+00 0.172E-02 -.209E-02 -.204E-01
0.119E+02 -.593E+00 -.626E+01 -.123E+02 0.960E+00 0.608E+01 0.433E+00 -.402E+00 0.242E+00 -.780E-03 0.454E-02 -.207E-03
-.317E+02 -.779E+01 0.759E+00 0.316E+02 0.804E+01 -.915E+00 -.237E-01 -.230E+00 0.206E+00 -.107E-01 0.459E-02 -.526E-02
-.949E+00 0.431E+01 -.634E+01 0.746E+00 -.422E+01 0.696E+01 0.120E+00 -.379E-01 -.841E+00 -.432E-03 0.976E-02 0.101E-01
0.923E+00 0.162E+02 -.744E+00 -.380E+01 -.182E+02 0.183E+01 0.268E+01 0.192E+01 -.106E+01 -.923E-03 -.192E-02 -.853E-02
-.688E+01 -.179E+01 -.688E+01 0.704E+01 0.183E+01 0.680E+01 -.140E+00 -.614E-01 0.766E-01 -.315E-02 0.345E-02 -.149E-02
-.956E+01 0.446E+01 -.389E+01 0.966E+01 -.484E+01 0.438E+01 -.144E+00 0.553E+00 -.663E+00 -.166E-02 -.816E-02 0.127E-01
0.880E+01 0.289E+01 0.126E+01 -.893E+01 -.278E+01 -.140E+01 0.240E+00 -.104E+00 0.171E+00 0.131E-02 -.345E-02 -.319E-02
0.305E+02 -.139E+02 0.662E+01 -.334E+02 0.152E+02 -.587E+01 0.290E+01 -.131E+01 -.765E+00 0.640E-02 -.248E-02 -.261E-02
0.123E+01 0.943E+01 0.831E+01 -.781E+00 -.920E+01 -.820E+01 -.505E+00 -.244E+00 -.555E-01 0.826E-03 0.103E-01 -.134E-01
-.905E+01 0.552E+01 0.779E+01 0.113E+02 -.732E+01 -.825E+01 -.227E+01 0.185E+01 0.508E+00 0.200E-02 -.120E-02 -.674E-03
-.289E+01 -.126E+01 0.171E+01 0.285E+01 0.125E+01 -.167E+01 -.864E-02 0.137E-01 -.127E-01 -.312E-02 0.864E-03 0.791E-03
-.203E+02 -.383E+01 0.592E+01 0.230E+02 0.512E+01 -.668E+01 -.262E+01 -.121E+01 0.745E+00 -.392E-02 -.155E-02 0.847E-04
0.289E+01 -.376E+00 -.134E+01 -.280E+01 0.288E+00 0.141E+01 -.601E-02 0.130E-01 -.125E-01 0.236E-02 -.299E-02 0.775E-03
-.189E+01 -.172E+01 0.755E+00 0.180E+01 0.177E+01 -.769E+00 0.498E-02 0.422E-01 0.728E-01 -.709E-03 -.147E-02 0.151E-02
-.581E+01 -.462E+01 0.213E+01 0.581E+01 0.451E+01 -.211E+01 -.255E-01 0.966E-01 -.853E-02 -.166E-02 -.683E-04 -.165E-02
-.314E+01 -.173E+01 -.331E+01 0.319E+01 0.164E+01 0.333E+01 0.150E-02 -.254E-01 0.515E-01 -.161E-02 -.955E-04 -.347E-03
0.250E+01 -.506E+00 -.250E+01 -.252E+01 0.398E+00 0.246E+01 -.153E-01 0.156E-01 -.992E-02 0.205E-02 -.166E-03 0.137E-03
0.659E+01 0.171E+00 0.882E+00 -.655E+01 -.242E+00 -.889E+00 -.124E-01 0.286E-02 -.120E-01 0.234E-02 0.231E-02 -.965E-03
0.365E+01 -.868E+00 -.207E+01 -.367E+01 0.875E+00 0.198E+01 -.117E-01 -.342E-01 0.103E-01 0.730E-03 0.208E-02 -.133E-02
-.919E+00 -.131E+01 0.920E+00 0.855E+00 0.125E+01 -.941E+00 -.141E-01 -.428E-01 0.932E-02 0.499E-03 0.631E-03 0.325E-03
0.242E+01 -.102E+01 0.244E+01 -.240E+01 0.948E+00 -.231E+01 0.463E-02 -.331E-02 0.792E-02 0.313E-02 -.432E-03 0.188E-02
0.194E+01 -.180E+01 -.390E+01 -.196E+01 0.174E+01 0.379E+01 0.319E-01 0.400E-01 0.179E-02 -.132E-02 -.405E-02 0.197E-02
0.368E+01 0.701E+00 -.249E+01 -.363E+01 -.649E+00 0.239E+01 -.305E-01 -.373E-01 0.936E-02 0.233E-02 0.280E-02 -.118E-02
0.633E+01 0.133E+01 0.636E+00 -.620E+01 -.129E+01 -.606E+00 0.146E-01 0.395E-01 -.665E-01 0.308E-02 -.120E-02 0.831E-03
-.140E+01 0.135E+01 -.761E+00 0.148E+01 -.128E+01 0.813E+00 0.300E-02 0.968E-01 0.194E-03 -.329E-03 -.145E-02 -.383E-03
-.211E+01 -.157E+01 -.291E+01 0.205E+01 0.161E+01 0.288E+01 -.139E-01 -.419E-01 0.317E-01 -.407E-03 0.305E-05 -.148E-03
0.566E+01 -.133E+01 0.434E+01 -.561E+01 0.140E+01 -.436E+01 0.214E-01 -.405E-01 0.246E-01 0.271E-02 -.210E-02 -.138E-02
-.309E+01 0.152E+01 0.294E+01 0.317E+01 -.150E+01 -.291E+01 -.241E-01 -.313E-01 0.356E-02 -.249E-02 -.651E-03 0.177E-02
-----------------------------------------------------------------------------------------------
-.579E+00 -.429E+00 0.116E+01 0.533E-14 -.147E-13 0.400E-14 0.561E+00 0.429E+00 -.113E+01 -.175E-02 0.581E-02 -.303E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.38206 12.16082 6.29345 -0.043720 -0.077322 0.100351
14.62100 7.19632 9.94876 0.077671 -0.030513 0.063365
6.46234 5.41993 5.29881 -0.063473 0.026533 0.044824
1.63297 3.49990 10.80713 -0.081375 0.065612 -0.207626
4.13245 1.08119 5.27105 -0.204262 -0.058228 0.026291
7.84150 2.88141 10.60422 0.011987 -0.014536 -0.002886
4.33999 -0.42638 11.16255 -0.041841 0.169635 -0.161763
10.45334 -0.00342 6.73430 0.110204 0.001237 0.033658
0.04386 8.59586 3.82399 0.015270 0.018948 -0.023542
2.62272 5.45833 4.41979 -0.055768 0.000453 0.033377
1.23096 7.64292 3.54195 -0.022860 0.054848 0.051976
7.83834 7.91499 1.81732 -0.053553 0.002544 0.031899
5.48289 1.69542 4.89220 0.091914 0.073817 -0.022448
12.22772 12.07279 11.77305 0.087269 -0.078193 0.059322
1.56483 8.92255 0.45830 -0.085160 0.095570 0.060430
4.46855 8.72307 4.05800 -0.024163 -0.012329 0.011067
3.82128 6.99818 8.56638 0.047950 -0.117522 0.067419
10.39138 8.67670 10.37412 -0.029468 -0.092607 -0.056247
14.36655 4.07314 5.35887 0.027194 -0.066526 -0.019832
13.07190 2.83560 8.36237 -0.031375 -0.025020 -0.079975
10.35822 4.72079 6.09731 -0.077682 -0.103854 -0.011300
11.99179 2.86051 2.81899 0.034397 -0.080426 0.144758
-0.07953 10.82403 9.65345 0.006669 -0.021141 -0.099571
11.47402 5.18299 10.41636 0.019715 0.016861 -0.088898
12.85107 8.36673 6.91522 0.147517 0.084614 -0.036198
7.24745 10.21743 8.50973 0.083647 0.164288 0.052497
7.51136 6.91360 8.91398 -0.077758 -0.005447 -0.003040
12.93860 -0.72030 3.18834 0.074633 0.025738 -0.001455
8.18976 1.70384 3.19695 0.056421 -0.017035 0.033545
-----------------------------------------------------------------------------------
total drift: -0.019769 0.005611 -0.001736
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -22.1774743655 eV
energy without entropy= -21.6891395149 energy(sigma->0) = -22.01469608
d Force =-0.2570291E+00[-0.227E+00,-0.287E+00] d Energy =-0.2561595E+00-0.870E-03
d Force = 0.9092427E+01[ 0.855E+01, 0.964E+01] d Ewald = 0.9092386E+01 0.404E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.226E-01 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 60.2061
eigenvalue spectrum of G is174.6571174.6571 41.9968 41.9968 26.0396 15.2578 1.9012 5.1425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.5928386E+00 (-0.1242113E+02)
number of electron 64.0000020 magnetization
augmentation part -0.5333686 magnetization
free energy = -0.215846439813E+02 energy without entropy= -0.210811746249E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.1707350E+01 (-0.6991326E+00)
number of electron 64.0000008 magnetization
augmentation part -0.3040794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0522
0.0522
free energy = -0.232919941964E+02 energy without entropy= -0.231552423637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1034626E+01 (-0.1686875E+00)
number of electron 64.0000025 magnetization
augmentation part -0.7111267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1226
0.2192 0.0260
free energy = -0.222573686056E+02 energy without entropy= -0.218080113606E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1338226E+00 (-0.1579455E+00)
number of electron 64.0000029 magnetization
augmentation part -0.6698225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1386
0.3484 0.0434 0.0241
free energy = -0.221235460122E+02 energy without entropy= -0.217569785244E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9035936E-01 (-0.1467451E+00)
number of electron 64.0000003 magnetization
augmentation part -0.4855458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1676
0.5296 0.0878 0.0305 0.0226
free energy = -0.222139053765E+02 energy without entropy= -0.217632019343E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4928055E-01 (-0.2019191E+00)
number of electron 64.0000032 magnetization
augmentation part -0.0781313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1549
0.5775 0.1080 0.0373 0.0235 0.0285
free energy = -0.222631859295E+02 energy without entropy= -0.219478739616E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3140516E+00 (-0.7650767E-01)
number of electron 64.0000015 magnetization
augmentation part -0.7008688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1500
0.5834 0.1441 0.0869 0.0352 0.0238 0.0267
free energy = -0.219491343194E+02 energy without entropy= -0.213907111915E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) : 0.6406661E-02 (-0.2711308E-01)
number of electron 64.0000022 magnetization
augmentation part -0.4958433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1420
0.5589 0.1895 0.1022 0.0601 0.0333 0.0239 0.0263
free energy = -0.219427276583E+02 energy without entropy= -0.214556181602E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2503904E-01 (-0.2396238E-01)
number of electron 64.0000018 magnetization
augmentation part -0.4537040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1395
0.4102 0.4102 0.1137 0.0747 0.0341 0.0266 0.0238 0.0228
free energy = -0.219677666984E+02 energy without entropy= -0.214980540964E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.3652583E-01 (-0.1836464E-01)
number of electron 64.0000021 magnetization
augmentation part -0.5294852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1716
0.5556 0.5556 0.1550 0.1013 0.0710 0.0345 0.0266 0.0238 0.0213
free energy = -0.219312408641E+02 energy without entropy= -0.214249160195E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2394463E-02 (-0.6472281E-02)
number of electron 64.0000020 magnetization
augmentation part -0.5348333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2089
0.7347 0.7347 0.2185 0.1281 0.0979 0.0694 0.0344 0.0266 0.0238 0.0213
free energy = -0.219336353274E+02 energy without entropy= -0.214221015626E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1261045E-02 (-0.3836039E-02)
number of electron 64.0000019 magnetization
augmentation part -0.5504614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2567
0.9846 0.9846 0.3097 0.1668 0.1117 0.0910 0.0694 0.0344 0.0266 0.0238
0.0213
free energy = -0.219323742827E+02 energy without entropy= -0.214177394169E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 13) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2377361E-03 (-0.2416334E-02)
number of electron 64.0000020 magnetization
augmentation part -0.5747312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2934
1.2187 1.2187 0.3954 0.1916 0.1319 0.1011 0.0882 0.0693 0.0344 0.0266
0.0238 0.0213
free energy = -0.219326120188E+02 energy without entropy= -0.214056531345E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 14) ---------------------------------------
eigenvalue-minimisations : 705
total energy-change (2. order) : 0.1450491E-02 (-0.1470437E-02)
number of electron 64.0000019 magnetization
augmentation part -0.5772646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3022
1.3050 1.3050 0.4139 0.2207 0.1945 0.1278 0.0982 0.0877 0.0692 0.0344
0.0266 0.0238 0.0213
free energy = -0.219311615279E+02 energy without entropy= -0.214087490398E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 15) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) : 0.6046366E-04 (-0.1014449E-02)
number of electron 64.0000019 magnetization
augmentation part -0.5732731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3150
1.3676 1.3676 0.4202 0.4202 0.2081 0.1472 0.1192 0.0978 0.0871 0.0692
0.0344 0.0266 0.0238 0.0213
free energy = -0.219311010643E+02 energy without entropy= -0.214083946395E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 16) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.5864914E-03 (-0.5506400E-03)
number of electron 64.0000019 magnetization
augmentation part -0.5654009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3358
1.7902 1.1410 0.5602 0.5602 0.2206 0.1707 0.1278 0.1060 0.0973 0.0874
0.0692 0.0344 0.0266 0.0238 0.0213
free energy = -0.219316875557E+02 energy without entropy= -0.214100790569E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4733728E-04 (-0.4980482E-03)
number of electron 64.0000020 magnetization
augmentation part -0.5554332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3489
2.1036 1.0280 0.6492 0.6492 0.2463 0.1905 0.1439 0.1227 0.0692 0.0964
0.0915 0.0851 0.0344 0.0266 0.0238 0.0213
free energy = -0.219317348930E+02 energy without entropy= -0.214171462696E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 18) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.3424382E-03 (-0.3130060E-03)
number of electron 64.0000020 magnetization
augmentation part -0.5530523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3469
2.1791 0.9862 0.6880 0.6880 0.2728 0.2173 0.1702 0.1351 0.0344 0.0266
0.0238 0.0213 0.1177 0.0692 0.0980 0.0874 0.0827
free energy = -0.219313924547E+02 energy without entropy= -0.214160930261E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 19) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.5262671E-04 (-0.1236117E-03)
number of electron 64.0000020 magnetization
augmentation part -0.5531782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3527
2.2498 0.9250 0.7592 0.7592 0.3924 0.2550 0.1837 0.0344 0.0266 0.0238
0.0213 0.1391 0.1250 0.1159 0.0692 0.0966 0.0885 0.0833
free energy = -0.219313398280E+02 energy without entropy= -0.214155625896E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 20) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.6220552E-04 (-0.6693949E-04)
number of electron 64.0000020 magnetization
augmentation part -0.5553587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3732
2.3489 0.9827 0.9827 0.8083 0.5106 0.2751 0.1917 0.1753 0.1448 0.0344
0.0266 0.0238 0.0213 0.1215 0.0692 0.1054 0.0978 0.0876 0.0827
free energy = -0.219314020336E+02 energy without entropy= -0.214146939182E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 21) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1487178E-04 (-0.4665718E-04)
number of electron 64.0000020 magnetization
augmentation part -0.5556053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3949
2.5045 1.1888 1.1888 0.7531 0.5747 0.3101 0.2371 0.1854 0.0344 0.0266
0.0238 0.0213 0.1542 0.1385 0.1199 0.0692 0.0998 0.0973 0.0879 0.0826
free energy = -0.219314169053E+02 energy without entropy= -0.214152271984E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 22) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.5051457E-05 (-0.3534146E-04)
number of electron 64.0000020 magnetization
augmentation part -0.5562466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4040
2.6221 1.2840 1.2840 0.6664 0.6664 0.3696 0.2572 0.2096 0.1770 0.0344
0.0266 0.0238 0.0213 0.1481 0.1368 0.1199 0.0692 0.0994 0.0980 0.0878
0.0826
free energy = -0.219314118539E+02 energy without entropy= -0.214151026474E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 23) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1365369E-04 (-0.1475880E-04)
number of electron 64.0000020 magnetization
augmentation part -0.5548976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4072
2.7058 1.4100 1.2409 0.6815 0.6815 0.4151 0.2994 0.2346 0.1766 0.1681
0.0344 0.0266 0.0238 0.0213 0.1515 0.1304 0.1205 0.0692 0.0984 0.0984
0.0878 0.0826
free energy = -0.219313982002E+02 energy without entropy= -0.214158150729E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 24) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.9498462E-05 (-0.4851683E-05)
number of electron 64.0000020 magnetization
augmentation part -0.5548976 magnetization
free energy = -0.219314076987E+02 energy without entropy= -0.214158909491E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8111 2 -74.0282 3 -73.9897 4 -96.2269 5 -95.7279
6 -96.1536 7 -96.0700 8 -96.3988 9 -95.6112 10 -78.8993
11 -40.7090 12 -40.5211 13 -41.1062 14 -40.5727 15 -40.2471
16 -40.4586 17 -40.5637 18 -40.7311 19 -40.8106 20 -40.5572
21 -40.6462 22 -40.6431 23 -40.7102 24 -40.6655 25 -40.4509
26 -40.2057 27 -40.6707 28 -40.4364 29 -40.1415
E-fermi : -4.7878 XC(G=0): -3.4056 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6465 2.00000
2 -16.2766 2.00000
3 -16.2675 2.00000
4 -16.2206 2.00000
5 -12.6157 2.00000
6 -12.2821 2.00000
7 -11.7433 2.00000
8 -11.7157 2.00000
9 -11.6753 2.00000
10 -11.5740 2.00000
11 -7.2634 2.00000
12 -6.9645 2.00000
13 -5.3215 2.00106
14 -5.2899 2.00221
15 -5.2416 2.00610
16 -5.1414 2.03139
17 -5.1205 2.04032
18 -5.1048 2.04755
19 -5.0312 2.07090
20 -5.0266 2.07061
21 -4.9777 2.03812
22 -4.9588 2.00551
23 -4.9380 1.95267
24 -4.9249 1.90921
25 -4.8862 1.73109
26 -4.8720 1.64739
27 -4.8462 1.47145
28 -4.8365 1.39845
29 -4.8253 1.31125
30 -4.8133 1.21358
31 -4.8065 1.15743
32 -4.7969 1.07702
33 -4.7751 0.89233
34 -4.7640 0.79979
35 -4.7541 0.71921
36 -4.7407 0.61309
37 -4.7288 0.52380
38 -4.6996 0.32809
39 -4.6851 0.24489
40 -4.6752 0.19439
41 -4.6690 0.16525
42 -4.6470 0.07743
43 -4.6371 0.04558
44 -4.6319 0.03069
45 -4.6233 0.00874
46 -4.6090 -0.02066
47 -4.5849 -0.05312
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6464 2.00000
2 -16.2766 2.00000
3 -16.2674 2.00000
4 -16.2206 2.00000
5 -12.6156 2.00000
6 -12.2821 2.00000
7 -11.7433 2.00000
8 -11.7156 2.00000
9 -11.6753 2.00000
10 -11.5741 2.00000
11 -7.2633 2.00000
12 -6.9645 2.00000
13 -5.3667 2.00033
14 -5.2825 2.00260
15 -5.1901 2.01541
16 -5.1533 2.02679
17 -5.1430 2.03073
18 -5.0611 2.06584
19 -5.0437 2.07007
20 -4.9925 2.05476
21 -4.9861 2.04843
22 -4.9545 1.99623
23 -4.9284 1.92194
24 -4.9243 1.90725
25 -4.8856 1.72804
26 -4.8712 1.64256
27 -4.8547 1.53255
28 -4.8408 1.43159
29 -4.8327 1.36915
30 -4.8165 1.24032
31 -4.8063 1.15595
32 -4.7922 1.03703
33 -4.7711 0.85927
34 -4.7611 0.77650
35 -4.7541 0.71909
36 -4.7431 0.63160
37 -4.7296 0.52940
38 -4.7271 0.51175
39 -4.7099 0.39251
40 -4.6964 0.30890
41 -4.6614 0.13208
42 -4.6573 0.11560
43 -4.6390 0.05143
44 -4.6239 0.01025
45 -4.6215 0.00471
46 -4.6031 -0.03058
47 -4.5757 -0.06062
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6464 2.00000
2 -16.2766 2.00000
3 -16.2674 2.00000
4 -16.2206 2.00000
5 -12.6156 2.00000
6 -12.2821 2.00000
7 -11.7433 2.00000
8 -11.7157 2.00000
9 -11.6753 2.00000
10 -11.5740 2.00000
11 -7.2634 2.00000
12 -6.9645 2.00000
13 -5.3228 2.00102
14 -5.2783 2.00286
15 -5.2531 2.00485
16 -5.1646 2.02284
17 -5.1049 2.04750
18 -5.0927 2.05312
19 -5.0557 2.06745
20 -5.0045 2.06352
21 -4.9852 2.04746
22 -4.9480 1.98065
23 -4.9367 1.94884
24 -4.9110 1.85423
25 -4.8812 1.70278
26 -4.8684 1.62473
27 -4.8618 1.58093
28 -4.8356 1.39159
29 -4.8275 1.32846
30 -4.8071 1.16252
31 -4.8054 1.14817
32 -4.7932 1.04575
33 -4.7692 0.84315
34 -4.7592 0.76056
35 -4.7477 0.66805
36 -4.7351 0.57090
37 -4.7286 0.52263
38 -4.7259 0.50305
39 -4.7021 0.34300
40 -4.6753 0.19482
41 -4.6611 0.13096
42 -4.6480 0.08104
43 -4.6381 0.04862
44 -4.6255 0.01412
45 -4.6171 -0.00506
46 -4.6039 -0.02936
47 -4.5852 -0.05291
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6463 2.00000
2 -16.2766 2.00000
3 -16.2674 2.00000
4 -16.2205 2.00000
5 -12.6156 2.00000
6 -12.2821 2.00000
7 -11.7433 2.00000
8 -11.7156 2.00000
9 -11.6753 2.00000
10 -11.5741 2.00000
11 -7.2633 2.00000
12 -6.9644 2.00000
13 -5.3493 2.00053
14 -5.3032 2.00163
15 -5.2366 2.00673
16 -5.1219 2.03973
17 -5.1041 2.04785
18 -5.0649 2.06458
19 -5.0489 2.06913
20 -5.0055 2.06408
21 -4.9807 2.04211
22 -4.9472 1.97847
23 -4.9334 1.93863
24 -4.9064 1.83383
25 -4.8860 1.73022
26 -4.8667 1.61357
27 -4.8610 1.57571
28 -4.8376 1.40700
29 -4.8336 1.37614
30 -4.8151 1.22858
31 -4.8071 1.16279
32 -4.7967 1.07492
33 -4.7750 0.89217
34 -4.7692 0.84297
35 -4.7518 0.70054
36 -4.7456 0.65163
37 -4.7335 0.55839
38 -4.7124 0.40959
39 -4.7048 0.35982
40 -4.7011 0.33726
41 -4.6788 0.21238
42 -4.6512 0.09225
43 -4.6454 0.07182
44 -4.6392 0.05203
45 -4.6291 0.02315
46 -4.5925 -0.04508
47 -4.5514 -0.07032
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.342 0.003 0.001 -10.180 0.005 0.002
0.000 0.000 0.003 -7.343 -0.001 0.005 -10.183 -0.001
-0.000 -0.000 0.001 -0.001 -7.341 0.002 -0.001 -10.179
0.000 0.000 -10.180 0.005 0.002 -13.469 0.007 0.003
0.000 0.000 0.005 -10.183 -0.001 0.007 -13.473 -0.002
-0.000 -0.000 0.002 -0.001 -10.179 0.003 -0.002 -13.467
total augmentation occupancy for first ion, spin component: 1
2.694 -0.322 -0.011 -0.007 0.018 0.001 0.002 -0.003
-0.322 0.042 0.011 0.003 -0.010 -0.000 -0.000 0.001
-0.011 0.011 1.019 0.032 0.015 -0.002 -0.001 -0.001
-0.007 0.003 0.032 1.003 -0.007 -0.001 -0.003 0.000
0.018 -0.010 0.015 -0.007 1.030 -0.001 0.000 -0.002
0.001 -0.000 -0.002 -0.001 -0.001 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.003 0.000 0.000 0.000 -0.000
-0.003 0.001 -0.001 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -249.49896 -155.15120 -341.61383 -39.74658 -14.55475 -0.04980
Hartree 316.14510 421.03305 266.69172 -29.70460 -13.96621 9.40015
E(xc) -193.25826 -193.18726 -193.34295 -0.01072 -0.07447 -0.05279
Local -702.23300 -899.62976 -545.38662 73.49994 28.44134 -1.84159
n-local 173.90430 167.98348 163.22386 -1.35763 0.31256 -3.28638
augment -35.01089 -33.66505 -32.25866 0.29910 -0.02170 0.87115
Kinetic 666.52994 668.39602 662.91947 -2.97173 1.26704 -3.88746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9524915 -18.7514337 -14.2977257 0.0077807 1.4038112 1.1532893
in kB -13.3162384 -13.9088528 -10.6053204 0.0057713 1.0412752 0.8554509
external PRESSURE = -12.6101372 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+02 -.204E+01 -.331E+01 -.106E+02 0.230E+01 0.328E+01 0.339E-01 -.321E+00 0.962E-01 -.626E-02 0.620E-02 -.562E-02
0.113E+02 -.560E+00 -.535E+01 -.115E+02 0.874E+00 0.513E+01 0.215E+00 -.333E+00 0.289E+00 0.861E-02 -.126E-02 0.701E-02
-.310E+02 -.768E+01 0.136E+00 0.309E+02 0.795E+01 -.299E+00 0.167E-01 -.253E+00 0.206E+00 -.104E-01 0.764E-03 -.256E-02
-.570E+00 0.412E+01 -.424E+01 0.335E+00 -.392E+01 0.475E+01 0.210E+00 -.228E+00 -.679E+00 -.288E-02 0.852E-02 0.121E-01
0.135E+01 0.162E+02 -.151E+01 -.425E+01 -.182E+02 0.262E+01 0.284E+01 0.199E+01 -.113E+01 -.351E-02 0.127E-01 -.423E-02
-.678E+01 -.178E+01 -.602E+01 0.695E+01 0.175E+01 0.589E+01 -.155E+00 0.393E-01 0.154E+00 -.189E-02 0.535E-02 -.142E-02
-.886E+01 0.437E+01 -.262E+01 0.897E+01 -.474E+01 0.323E+01 -.120E+00 0.514E+00 -.804E+00 -.126E-01 -.865E-02 0.657E-02
0.733E+01 0.275E+01 0.115E+01 -.751E+01 -.260E+01 -.127E+01 0.313E+00 -.190E+00 0.153E+00 0.332E-02 -.272E-02 -.512E-03
0.309E+02 -.147E+02 0.513E+01 -.337E+02 0.161E+02 -.421E+01 0.283E+01 -.141E+01 -.926E+00 0.429E-02 -.140E-01 -.731E-02
0.770E+00 0.956E+01 0.680E+01 -.279E+00 -.938E+01 -.668E+01 -.564E+00 -.148E+00 -.769E-01 -.433E-03 0.434E-03 -.137E-01
-.865E+01 0.528E+01 0.838E+01 0.109E+02 -.708E+01 -.895E+01 -.227E+01 0.185E+01 0.599E+00 0.104E-02 -.693E-02 -.231E-02
-.283E+01 -.121E+01 0.156E+01 0.280E+01 0.120E+01 -.153E+01 -.966E-02 0.148E-01 -.136E-01 -.466E-03 -.247E-03 -.116E-03
-.199E+02 -.393E+01 0.544E+01 0.225E+02 0.516E+01 -.613E+01 -.257E+01 -.121E+01 0.708E+00 0.174E-02 0.499E-02 -.365E-03
0.265E+01 -.272E+00 -.106E+01 -.256E+01 0.190E+00 0.116E+01 -.526E-02 0.114E-01 -.103E-01 0.355E-02 -.209E-02 0.300E-03
-.184E+01 -.174E+01 0.845E+00 0.176E+01 0.180E+01 -.880E+00 0.808E-02 0.422E-01 0.660E-01 -.115E-02 -.217E-02 0.574E-03
-.568E+01 -.453E+01 0.192E+01 0.567E+01 0.444E+01 -.190E+01 -.273E-01 0.995E-01 -.979E-02 -.127E-02 -.565E-02 -.882E-03
-.287E+01 -.155E+01 -.321E+01 0.291E+01 0.149E+01 0.321E+01 0.141E-02 -.158E-01 0.474E-01 -.246E-02 -.324E-02 0.499E-03
0.247E+01 -.668E+00 -.242E+01 -.248E+01 0.555E+00 0.238E+01 -.159E-01 0.164E-01 -.102E-01 0.174E-02 0.137E-02 0.755E-03
0.657E+01 0.305E+00 0.628E+00 -.651E+01 -.371E+00 -.604E+00 -.106E-01 0.751E-02 -.111E-01 0.115E-02 0.210E-02 -.325E-02
0.333E+01 -.740E+00 -.210E+01 -.338E+01 0.737E+00 0.198E+01 -.215E-01 -.355E-01 0.317E-02 0.270E-02 0.173E-02 0.651E-03
-.947E+00 -.103E+01 0.879E+00 0.884E+00 0.100E+01 -.886E+00 -.128E-01 -.364E-01 0.676E-02 0.770E-03 -.120E-03 -.233E-02
0.220E+01 -.917E+00 0.191E+01 -.220E+01 0.823E+00 -.183E+01 0.241E-02 -.311E-02 0.225E-03 0.438E-02 0.947E-03 0.154E-02
0.182E+01 -.166E+01 -.350E+01 -.185E+01 0.162E+01 0.343E+01 0.310E-01 0.424E-01 0.567E-02 -.115E-02 -.978E-03 0.318E-02
0.370E+01 0.939E+00 -.242E+01 -.362E+01 -.855E+00 0.232E+01 -.268E-01 -.344E-01 0.940E-02 0.315E-02 0.269E-02 -.592E-04
0.585E+01 0.102E+01 0.784E+00 -.575E+01 -.984E+00 -.725E+00 0.106E-01 0.418E-01 -.599E-01 0.194E-02 -.130E-02 0.790E-03
-.156E+01 0.121E+01 -.590E+00 0.159E+01 -.114E+01 0.679E+00 -.348E-02 0.972E-01 0.870E-02 0.195E-02 -.236E-02 0.580E-03
-.192E+01 -.154E+01 -.274E+01 0.187E+01 0.156E+01 0.272E+01 -.127E-01 -.451E-01 0.338E-01 -.756E-03 0.228E-02 -.141E-02
0.540E+01 -.115E+01 0.405E+01 -.536E+01 0.122E+01 -.408E+01 0.198E-01 -.399E-01 0.248E-01 0.168E-02 0.128E-02 -.338E-02
-.339E+01 0.154E+01 0.281E+01 0.345E+01 -.152E+01 -.280E+01 -.280E-01 -.309E-01 0.385E-03 0.137E-02 0.148E-02 0.288E-02
-----------------------------------------------------------------------------------------------
-.681E+00 -.438E+00 0.133E+01 -.204E-13 -.444E-15 0.266E-14 0.678E+00 0.430E+00 -.132E+01 -.185E-02 0.109E-02 -.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.38729 12.22291 6.22966 -0.023943 -0.049889 0.060806
14.55467 7.15664 9.95904 0.009816 -0.019613 0.072770
6.50270 5.40562 5.27713 -0.046395 0.017428 0.040229
1.72406 3.43201 10.98844 -0.028417 -0.016729 -0.156145
4.17337 1.07038 5.25208 -0.066535 -0.028615 -0.020383
7.83564 2.91906 10.64644 0.018036 0.019324 0.022010
4.46455 -0.52987 11.24717 -0.022380 0.140761 -0.187785
10.37548 -0.04028 6.70883 0.134062 -0.040561 0.034008
0.05585 8.55199 3.83619 0.053685 -0.010870 -0.014922
2.65320 5.47275 4.38789 -0.072402 0.031365 0.034761
1.23261 7.60560 3.50364 -0.019211 0.043669 0.027545
7.88244 7.91635 1.78231 -0.045240 0.006912 0.017821
5.53162 1.70010 4.88445 -0.038020 0.019100 0.014450
12.18568 12.13174 11.80346 0.096051 -0.072049 0.087324
1.60101 8.83843 0.40717 -0.078348 0.099146 0.031151
4.47619 8.74065 4.05267 -0.040784 0.006617 0.011443
3.77957 7.09414 8.51711 0.035686 -0.082453 0.051784
10.42215 8.71628 10.41876 -0.019916 -0.095129 -0.051051
14.37348 4.12902 5.37221 0.048435 -0.055782 0.009197
13.03327 2.81845 8.36309 -0.066186 -0.036565 -0.121318
10.39921 4.83057 6.12314 -0.074583 -0.067040 -0.002970
11.95809 2.90025 2.65666 0.008659 -0.096419 0.077104
-0.09141 10.89496 9.70404 -0.002952 0.002867 -0.059892
11.47058 5.22332 10.49032 0.056775 0.052622 -0.087926
12.73599 8.30557 6.93475 0.107981 0.081468 -0.000802
7.15787 10.13738 8.50126 0.035490 0.160396 0.098615
7.57944 6.87342 8.92375 -0.056626 -0.024061 0.011753
12.88706 -0.73652 3.15395 0.062001 0.026881 -0.009974
8.13772 1.70800 3.15132 0.035258 -0.012780 0.010397
-----------------------------------------------------------------------------------
total drift: -0.005227 -0.006133 0.001937
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.9314076987 eV
energy without entropy= -21.4158909491 energy(sigma->0) = -21.75956878
d Force =-0.2475592E+00[-0.206E+00,-0.289E+00] d Energy =-0.2460667E+00-0.149E-02
d Force = 0.9650300E+01[ 0.895E+01, 0.104E+02] d Ewald = 0.9651394E+01-0.109E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.164E-01 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 150.5040
eigenvalue spectrum of G is828.8600264.6442129.8621 42.1454 42.1454 1.8819 5.3623 15.2850 24.3495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5278460E-02 (-0.5230805E-01)
number of electron 64.0000023 magnetization
augmentation part -0.5541090 magnetization
free energy = -0.219366766599E+02 energy without entropy= -0.214206775267E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1954300E-01 (-0.6926966E-02)
number of electron 64.0000018 magnetization
augmentation part -0.5793987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0229
0.0229
free energy = -0.219562196574E+02 energy without entropy= -0.214292638346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 478
total energy-change (2. order) : 0.2300983E-01 (-0.5294980E-02)
number of electron 64.0000024 magnetization
augmentation part -0.5408686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0794
0.1361 0.0227
free energy = -0.219332098238E+02 energy without entropy= -0.214228743439E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5585045E-02 (-0.1090083E-02)
number of electron 64.0000022 magnetization
augmentation part -0.5953165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1005
0.2526 0.0222 0.0268
free energy = -0.219387948689E+02 energy without entropy= -0.214124702164E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) : 0.9917233E-03 (-0.8625393E-03)
number of electron 64.0000024 magnetization
augmentation part -0.5513855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1086
0.3381 0.0521 0.0209 0.0233
free energy = -0.219378031456E+02 energy without entropy= -0.214220620739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9349452E-03 (-0.7425580E-03)
number of electron 64.0000022 magnetization
augmentation part -0.5350439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1456
0.5442 0.1128 0.0299 0.0226 0.0188
free energy = -0.219387380907E+02 energy without entropy= -0.214252812578E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.1180990E-02 (-0.4296984E-03)
number of electron 64.0000023 magnetization
augmentation part -0.5561416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1495
0.6071 0.1405 0.0787 0.0292 0.0226 0.0188
free energy = -0.219375571010E+02 energy without entropy= -0.214215017287E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 659
total energy-change (2. order) :-0.7464629E-03 (-0.3079258E-03)
number of electron 64.0000023 magnetization
augmentation part -0.5526995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1419
0.6386 0.1761 0.0905 0.0293 0.0226 0.0188 0.0177
free energy = -0.219383035638E+02 energy without entropy= -0.214254100369E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.8929877E-03 (-0.2225856E-03)
number of electron 64.0000023 magnetization
augmentation part -0.5560227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1483
0.6097 0.2742 0.1242 0.0904 0.0294 0.0226 0.0188 0.0173
free energy = -0.219374105761E+02 energy without entropy= -0.214201668970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.2394828E-03 (-0.2894818E-04)
number of electron 64.0000023 magnetization
augmentation part -0.5542741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1736
0.5433 0.5433 0.1898 0.1098 0.0881 0.0294 0.0226 0.0188 0.0172
free energy = -0.219376500589E+02 energy without entropy= -0.214214850735E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1053643E-04 (-0.1566760E-04)
number of electron 64.0000023 magnetization
augmentation part -0.5549973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2227
0.7744 0.7744 0.2476 0.1498 0.1072 0.0860 0.0294 0.0226 0.0188 0.0172
free energy = -0.219376605954E+02 energy without entropy= -0.214209797799E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 12) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.3581445E-05 (-0.7467323E-05)
number of electron 64.0000023 magnetization
augmentation part -0.5549973 magnetization
free energy = -0.219376570139E+02 energy without entropy= -0.214212423192E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8115 2 -74.0296 3 -73.9902 4 -96.2273 5 -95.7266
6 -96.1536 7 -96.0707 8 -96.3981 9 -95.6124 10 -78.8992
11 -40.7194 12 -40.5218 13 -41.1082 14 -40.5745 15 -40.2482
16 -40.4558 17 -40.5630 18 -40.7328 19 -40.8121 20 -40.5604
21 -40.6471 22 -40.6432 23 -40.7111 24 -40.6657 25 -40.4515
26 -40.2062 27 -40.6703 28 -40.4340 29 -40.1408
E-fermi : -4.7878 XC(G=0): -3.4055 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6462 2.00000
2 -16.2772 2.00000
3 -16.2675 2.00000
4 -16.2204 2.00000
5 -12.6166 2.00000
6 -12.2895 2.00000
7 -11.7427 2.00000
8 -11.7159 2.00000
9 -11.6752 2.00000
10 -11.5732 2.00000
11 -7.2631 2.00000
12 -6.9678 2.00000
13 -5.3223 2.00103
14 -5.2909 2.00216
15 -5.2432 2.00591
16 -5.1428 2.03081
17 -5.1200 2.04054
18 -5.1045 2.04765
19 -5.0308 2.07089
20 -5.0266 2.07061
21 -4.9773 2.03764
22 -4.9585 2.00496
23 -4.9382 1.95350
24 -4.9250 1.90969
25 -4.8866 1.73347
26 -4.8715 1.64441
27 -4.8462 1.47191
28 -4.8362 1.39654
29 -4.8253 1.31145
30 -4.8132 1.21316
31 -4.8060 1.15370
32 -4.7970 1.07793
33 -4.7753 0.89494
34 -4.7639 0.79913
35 -4.7543 0.72090
36 -4.7408 0.61403
37 -4.7289 0.52495
38 -4.7001 0.33128
39 -4.6849 0.24422
40 -4.6748 0.19288
41 -4.6692 0.16648
42 -4.6476 0.07955
43 -4.6368 0.04482
44 -4.6315 0.02984
45 -4.6229 0.00788
46 -4.6093 -0.02019
47 -4.5844 -0.05356
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6461 2.00000
2 -16.2772 2.00000
3 -16.2675 2.00000
4 -16.2204 2.00000
5 -12.6165 2.00000
6 -12.2895 2.00000
7 -11.7427 2.00000
8 -11.7158 2.00000
9 -11.6752 2.00000
10 -11.5733 2.00000
11 -7.2630 2.00000
12 -6.9677 2.00000
13 -5.3676 2.00032
14 -5.2834 2.00255
15 -5.1927 2.01476
16 -5.1526 2.02706
17 -5.1437 2.03047
18 -5.0608 2.06593
19 -5.0437 2.07006
20 -4.9927 2.05496
21 -4.9861 2.04851
22 -4.9541 1.99535
23 -4.9283 1.92145
24 -4.9241 1.90669
25 -4.8852 1.72586
26 -4.8708 1.63991
27 -4.8550 1.53460
28 -4.8409 1.43259
29 -4.8333 1.37421
30 -4.8163 1.23839
31 -4.8060 1.15373
32 -4.7921 1.03681
33 -4.7709 0.85809
34 -4.7610 0.77602
35 -4.7542 0.72050
36 -4.7428 0.62960
37 -4.7301 0.53345
38 -4.7274 0.51372
39 -4.7093 0.38910
40 -4.6966 0.31034
41 -4.6616 0.13318
42 -4.6578 0.11761
43 -4.6390 0.05140
44 -4.6244 0.01160
45 -4.6212 0.00413
46 -4.6026 -0.03126
47 -4.5754 -0.06080
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6461 2.00000
2 -16.2772 2.00000
3 -16.2675 2.00000
4 -16.2204 2.00000
5 -12.6165 2.00000
6 -12.2895 2.00000
7 -11.7427 2.00000
8 -11.7159 2.00000
9 -11.6752 2.00000
10 -11.5732 2.00000
11 -7.2631 2.00000
12 -6.9677 2.00000
13 -5.3236 2.00100
14 -5.2797 2.00277
15 -5.2547 2.00470
16 -5.1641 2.02298
17 -5.1057 2.04710
18 -5.0922 2.05329
19 -5.0563 2.06728
20 -5.0047 2.06364
21 -4.9847 2.04693
22 -4.9474 1.97915
23 -4.9364 1.94815
24 -4.9111 1.85483
25 -4.8812 1.70279
26 -4.8685 1.62521
27 -4.8619 1.58237
28 -4.8356 1.39209
29 -4.8271 1.32594
30 -4.8069 1.16103
31 -4.8052 1.14692
32 -4.7932 1.04548
33 -4.7694 0.84521
34 -4.7596 0.76375
35 -4.7479 0.66997
36 -4.7347 0.56805
37 -4.7284 0.52114
38 -4.7262 0.50519
39 -4.7018 0.34175
40 -4.6751 0.19396
41 -4.6613 0.13202
42 -4.6483 0.08219
43 -4.6382 0.04908
44 -4.6256 0.01448
45 -4.6170 -0.00516
46 -4.6034 -0.03004
47 -4.5852 -0.05287
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6460 2.00000
2 -16.2771 2.00000
3 -16.2675 2.00000
4 -16.2204 2.00000
5 -12.6165 2.00000
6 -12.2895 2.00000
7 -11.7427 2.00000
8 -11.7158 2.00000
9 -11.6752 2.00000
10 -11.5733 2.00000
11 -7.2631 2.00000
12 -6.9677 2.00000
13 -5.3502 2.00051
14 -5.3042 2.00159
15 -5.2379 2.00656
16 -5.1215 2.03987
17 -5.1055 2.04718
18 -5.0645 2.06472
19 -5.0491 2.06908
20 -5.0051 2.06386
21 -4.9814 2.04299
22 -4.9471 1.97836
23 -4.9332 1.93789
24 -4.9062 1.83269
25 -4.8860 1.73010
26 -4.8662 1.61061
27 -4.8612 1.57734
28 -4.8373 1.40509
29 -4.8337 1.37715
30 -4.8151 1.22893
31 -4.8072 1.16372
32 -4.7964 1.07273
33 -4.7751 0.89280
34 -4.7688 0.84033
35 -4.7517 0.70039
36 -4.7453 0.64939
37 -4.7331 0.55566
38 -4.7127 0.41149
39 -4.7046 0.35928
40 -4.7018 0.34139
41 -4.6793 0.21500
42 -4.6515 0.09362
43 -4.6450 0.07082
44 -4.6391 0.05192
45 -4.6295 0.02437
46 -4.5922 -0.04535
47 -4.5505 -0.07043
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.342 0.003 0.001 -10.180 0.005 0.002
0.000 0.000 0.003 -7.343 -0.001 0.005 -10.183 -0.001
-0.000 -0.000 0.001 -0.001 -7.341 0.002 -0.001 -10.179
0.000 0.000 -10.180 0.005 0.002 -13.469 0.007 0.003
0.000 0.000 0.005 -10.183 -0.001 0.007 -13.473 -0.002
-0.000 -0.000 0.002 -0.001 -10.179 0.003 -0.002 -13.467
total augmentation occupancy for first ion, spin component: 1
2.693 -0.321 -0.011 -0.007 0.018 0.001 0.002 -0.003
-0.321 0.042 0.011 0.003 -0.010 -0.000 -0.000 0.001
-0.011 0.011 1.018 0.031 0.015 -0.002 -0.001 -0.001
-0.007 0.003 0.031 1.004 -0.007 -0.001 -0.003 0.000
0.018 -0.010 0.015 -0.007 1.030 -0.001 0.000 -0.002
0.001 -0.000 -0.002 -0.001 -0.001 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.003 0.000 0.000 0.000 -0.000
-0.003 0.001 -0.001 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -249.56611 -154.83676 -341.63438 -39.69732 -14.58561 -0.13078
Hartree 315.97563 421.27532 266.93435 -29.72541 -14.01185 9.40057
E(xc) -193.25915 -193.18762 -193.34315 -0.01062 -0.07485 -0.05158
Local -701.92799 -900.19549 -545.56777 73.52592 28.49754 -1.72457
n-local 173.85855 167.93195 163.15021 -1.37846 0.32682 -3.31534
augment -35.00690 -33.66246 -32.24960 0.30519 -0.02463 0.87651
Kinetic 666.58416 668.49568 663.01006 -3.00618 1.29686 -3.90645
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8725119 -18.7100913 -14.2309921 0.0131122 1.4242877 1.1483475
in kB -13.2569136 -13.8781871 -10.5558208 0.0097260 1.0564636 0.8517854
external PRESSURE = -12.5636405 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+02 -.205E+01 -.325E+01 -.106E+02 0.232E+01 0.324E+01 0.362E-01 -.320E+00 0.981E-01 0.683E-02 -.740E-02 -.213E-01
0.112E+02 -.427E+00 -.540E+01 -.114E+02 0.740E+00 0.519E+01 0.197E+00 -.320E+00 0.277E+00 0.308E-02 -.811E-02 -.278E-02
-.309E+02 -.766E+01 0.150E+00 0.309E+02 0.793E+01 -.316E+00 0.183E-01 -.254E+00 0.206E+00 -.287E-01 0.764E-02 0.268E-03
-.544E+00 0.401E+01 -.427E+01 0.291E+00 -.379E+01 0.479E+01 0.220E+00 -.248E+00 -.682E+00 0.940E-02 0.219E-02 0.637E-02
0.131E+01 0.161E+02 -.146E+01 -.421E+01 -.182E+02 0.256E+01 0.283E+01 0.199E+01 -.112E+01 0.146E-02 -.224E-02 -.398E-02
-.679E+01 -.176E+01 -.603E+01 0.696E+01 0.174E+01 0.591E+01 -.149E+00 0.453E-01 0.152E+00 -.331E-02 0.266E-02 -.457E-02
-.895E+01 0.434E+01 -.270E+01 0.905E+01 -.472E+01 0.330E+01 -.142E+00 0.515E+00 -.805E+00 0.907E-02 -.132E-02 0.641E-02
0.737E+01 0.273E+01 0.117E+01 -.755E+01 -.257E+01 -.130E+01 0.330E+00 -.192E+00 0.155E+00 -.105E-01 -.928E-02 0.406E-02
0.310E+02 -.148E+02 0.510E+01 -.337E+02 0.161E+02 -.417E+01 0.281E+01 -.138E+01 -.942E+00 0.171E-01 -.204E-02 0.475E-02
0.713E+00 0.961E+01 0.682E+01 -.241E+00 -.945E+01 -.671E+01 -.567E+00 -.135E+00 -.779E-01 0.220E-01 -.835E-04 -.155E-02
-.866E+01 0.528E+01 0.842E+01 0.109E+02 -.711E+01 -.901E+01 -.228E+01 0.186E+01 0.605E+00 0.747E-02 -.280E-02 0.293E-02
-.283E+01 -.121E+01 0.156E+01 0.279E+01 0.120E+01 -.153E+01 -.979E-02 0.149E-01 -.136E-01 -.240E-02 0.884E-03 0.813E-04
-.199E+02 -.395E+01 0.546E+01 0.225E+02 0.519E+01 -.615E+01 -.257E+01 -.121E+01 0.709E+00 -.443E-02 -.256E-02 0.137E-02
0.268E+01 -.296E+00 -.109E+01 -.258E+01 0.214E+00 0.119E+01 -.478E-02 0.112E-01 -.110E-01 -.202E-02 -.270E-02 -.160E-02
-.184E+01 -.172E+01 0.806E+00 0.176E+01 0.178E+01 -.849E+00 0.903E-02 0.429E-01 0.655E-01 0.273E-02 -.178E-03 0.606E-02
-.569E+01 -.453E+01 0.193E+01 0.568E+01 0.444E+01 -.191E+01 -.273E-01 0.987E-01 -.978E-02 -.189E-02 -.221E-03 0.164E-02
-.288E+01 -.154E+01 -.320E+01 0.291E+01 0.147E+01 0.321E+01 0.137E-02 -.159E-01 0.476E-01 0.289E-02 -.552E-03 -.401E-02
0.249E+01 -.669E+00 -.243E+01 -.249E+01 0.556E+00 0.239E+01 -.160E-01 0.163E-01 -.103E-01 -.322E-02 0.553E-03 -.180E-02
0.655E+01 0.296E+00 0.637E+00 -.650E+01 -.362E+00 -.610E+00 -.107E-01 0.728E-02 -.104E-01 0.609E-02 0.171E-02 -.228E-02
0.335E+01 -.754E+00 -.211E+01 -.339E+01 0.755E+00 0.198E+01 -.216E-01 -.354E-01 0.216E-02 -.552E-03 -.181E-02 0.833E-03
-.942E+00 -.103E+01 0.878E+00 0.883E+00 0.999E+00 -.889E+00 -.129E-01 -.367E-01 0.674E-02 -.291E-02 0.155E-02 0.149E-02
0.220E+01 -.914E+00 0.191E+01 -.220E+01 0.821E+00 -.184E+01 0.229E-02 -.309E-02 0.549E-03 0.191E-03 -.399E-03 0.107E-03
0.182E+01 -.167E+01 -.350E+01 -.186E+01 0.163E+01 0.344E+01 0.311E-01 0.424E-01 0.598E-02 0.350E-04 0.153E-02 -.271E-02
0.372E+01 0.968E+00 -.242E+01 -.363E+01 -.879E+00 0.233E+01 -.264E-01 -.338E-01 0.936E-02 -.622E-02 0.181E-02 -.104E-03
0.584E+01 0.103E+01 0.817E+00 -.575E+01 -.991E+00 -.751E+00 0.976E-02 0.424E-01 -.584E-01 -.971E-03 0.223E-02 -.274E-02
-.158E+01 0.120E+01 -.587E+00 0.161E+01 -.114E+01 0.680E+00 -.396E-02 0.971E-01 0.892E-02 0.305E-02 -.887E-03 -.239E-02
-.191E+01 -.153E+01 -.274E+01 0.187E+01 0.155E+01 0.271E+01 -.126E-01 -.446E-01 0.337E-01 0.988E-03 0.111E-02 0.203E-03
0.540E+01 -.116E+01 0.405E+01 -.536E+01 0.123E+01 -.408E+01 0.200E-01 -.401E-01 0.251E-01 0.161E-02 -.208E-02 0.203E-02
-.338E+01 0.155E+01 0.281E+01 0.345E+01 -.152E+01 -.280E+01 -.279E-01 -.308E-01 0.389E-03 -.416E-02 -.177E-02 0.181E-02
-----------------------------------------------------------------------------------------------
-.653E+00 -.468E+00 0.134E+01 -.266E-14 0.688E-14 -.622E-14 0.634E+00 0.483E+00 -.133E+01 0.227E-01 -.226E-01 -.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39126 12.22186 6.23406 -0.022981 -0.049282 0.061877
14.55146 7.16262 9.95979 0.003452 -0.015074 0.067687
6.50344 5.40448 5.27719 -0.045343 0.016343 0.040320
1.72600 3.42693 10.98589 -0.023039 -0.025611 -0.154410
4.17265 1.06939 5.25224 -0.074663 -0.032738 -0.017945
7.83652 2.91872 10.64720 0.018133 0.022282 0.021556
4.45575 -0.53215 11.23823 -0.028868 0.137031 -0.190959
10.37630 -0.04335 6.70763 0.137464 -0.041822 0.034749
0.05670 8.55151 3.83912 0.042408 0.001547 -0.002583
2.65253 5.47518 4.38759 -0.072319 0.034725 0.035219
1.23179 7.60715 3.50411 0.000316 0.028774 0.018180
7.88189 7.91671 1.78229 -0.045423 0.006852 0.017801
5.52983 1.70000 4.88436 -0.029912 0.023632 0.012788
12.19251 12.12260 11.79542 0.097240 -0.073442 0.082212
1.60098 8.84142 0.40532 -0.074126 0.102267 0.028148
4.47511 8.74114 4.05264 -0.041529 0.003292 0.011680
3.77955 7.09357 8.51783 0.035349 -0.081919 0.051858
10.42031 8.71447 10.41790 -0.019792 -0.095926 -0.051871
14.37399 4.12714 5.37855 0.046156 -0.057172 0.014048
13.03186 2.81930 8.35531 -0.065115 -0.035945 -0.126935
10.39964 4.82972 6.12346 -0.075378 -0.067493 -0.002809
11.95648 2.89958 2.65800 0.006845 -0.095934 0.077479
-0.08710 10.89600 9.70455 -0.004592 0.003840 -0.057938
11.47395 5.22608 10.48970 0.058341 0.056684 -0.087625
12.73276 8.31364 6.94446 0.104125 0.083882 0.005285
7.15595 10.13662 8.50434 0.032069 0.158696 0.099500
7.58080 6.87536 8.92405 -0.055818 -0.021107 0.011893
12.88899 -0.73648 3.15430 0.061587 0.025472 -0.008513
8.13750 1.70970 3.15144 0.035413 -0.011857 0.009309
-----------------------------------------------------------------------------------
total drift: 0.003686 -0.007784 0.002433
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.9376570139 eV
energy without entropy= -21.4212423192 energy(sigma->0) = -21.76551878
d Force = 0.6241670E-02[ 0.647E-02, 0.601E-02] d Energy = 0.6249315E-02-0.765E-05
d Force =-0.2267458E+00[-0.229E+00,-0.224E+00] d Ewald =-0.2267453E+00-0.540E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.163E-01 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 180.3849
eigenvalue spectrum of G is735.9215735.9215172.7488 47.0568 47.0568 25.0508 25.0508 1.4196 6.8111 6.8111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3138329E-01 (-0.1646220E+00)
number of electron 64.0000024 magnetization
augmentation part -0.5533515 magnetization
free energy = -0.219062773013E+02 energy without entropy= -0.213867756944E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.3936391E-01 (-0.1339615E-01)
number of electron 64.0000030 magnetization
augmentation part -0.5327214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0250
0.0250
free energy = -0.219456412098E+02 energy without entropy= -0.214744990601E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) : 0.4126762E-01 (-0.9744251E-02)
number of electron 64.0000023 magnetization
augmentation part -0.5797401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0627
0.1046 0.0207
free energy = -0.219043735897E+02 energy without entropy= -0.213752094615E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.1308024E-01 (-0.4808430E-02)
number of electron 64.0000022 magnetization
augmentation part -0.5258836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0858
0.2143 0.0245 0.0187
free energy = -0.219174538276E+02 energy without entropy= -0.214092390910E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.8386150E-02 (-0.3523432E-02)
number of electron 64.0000024 magnetization
augmentation part -0.5291704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1085
0.3299 0.0633 0.0230 0.0177
free energy = -0.219090676774E+02 energy without entropy= -0.213976955079E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4488713E-02 (-0.1891678E-02)
number of electron 64.0000023 magnetization
augmentation part -0.6205899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1373
0.5205 0.0978 0.0283 0.0222 0.0175
free energy = -0.219135563905E+02 energy without entropy= -0.213816355329E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2659083E-02 (-0.2007431E-02)
number of electron 64.0000025 magnetization
augmentation part -0.5479161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1291
0.5664 0.1048 0.0390 0.0175 0.0252 0.0215
free energy = -0.219108973072E+02 energy without entropy= -0.213958132157E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4908981E-03 (-0.1442758E-02)
number of electron 64.0000023 magnetization
augmentation part -0.5433520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1373
0.6277 0.1585 0.0864 0.0292 0.0226 0.0174 0.0192
free energy = -0.219113882053E+02 energy without entropy= -0.213952021289E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.1622620E-02 (-0.6348927E-03)
number of electron 64.0000024 magnetization
augmentation part -0.5561755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1374
0.6079 0.2148 0.1093 0.0791 0.0291 0.0226 0.0175 0.0190
free energy = -0.219097655855E+02 energy without entropy= -0.213901257388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2678565E-03 (-0.1467375E-03)
number of electron 64.0000024 magnetization
augmentation part -0.5519945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1676
0.5475 0.5475 0.1568 0.0972 0.0709 0.0291 0.0226 0.0175 0.0190
free energy = -0.219100334420E+02 energy without entropy= -0.213927750271E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 11) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.6629377E-04 (-0.8781504E-04)
number of electron 64.0000024 magnetization
augmentation part -0.5549053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2354
0.8984 0.8984 0.1852 0.1242 0.0913 0.0683 0.0291 0.0226 0.0175 0.0190
free energy = -0.219100997358E+02 energy without entropy= -0.213908456418E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 12) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.3686066E-04 (-0.6372147E-04)
number of electron 64.0000024 magnetization
augmentation part -0.5532925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2836
1.1993 1.1993 0.2095 0.1638 0.1047 0.0873 0.0678 0.0291 0.0226 0.0175
0.0190
free energy = -0.219100628751E+02 energy without entropy= -0.213922820098E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 13) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.4552836E-04 (-0.3072043E-04)
number of electron 64.0000024 magnetization
augmentation part -0.5545687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3030
1.6846 1.0389 0.2463 0.1938 0.1306 0.0995 0.0859 0.0676 0.0291 0.0226
0.0175 0.0190
free energy = -0.219100173468E+02 energy without entropy= -0.213908811516E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 14) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) : 0.6077325E-05 (-0.1345907E-04)
number of electron 64.0000024 magnetization
augmentation part -0.5543559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3184
1.9555 0.9777 0.3630 0.2276 0.1546 0.1245 0.0960 0.0851 0.0677 0.0291
0.0226 0.0175 0.0190
free energy = -0.219100112695E+02 energy without entropy= -0.213914612232E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 15) ---------------------------------------
eigenvalue-minimisations : 343
total energy-change (2. order) :-0.5909722E-05 (-0.6094263E-05)
number of electron 64.0000024 magnetization
augmentation part -0.5543559 magnetization
free energy = -0.219100171792E+02 energy without entropy= -0.213913051687E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8113 2 -74.0273 3 -73.9893 4 -96.2264 5 -95.7265
6 -96.1524 7 -96.0727 8 -96.3967 9 -95.6155 10 -78.8979
11 -40.7175 12 -40.5198 13 -41.1142 14 -40.5746 15 -40.2492
16 -40.4569 17 -40.5638 18 -40.7317 19 -40.8090 20 -40.5618
21 -40.6463 22 -40.6403 23 -40.7083 24 -40.6635 25 -40.4527
26 -40.2067 27 -40.6696 28 -40.4284 29 -40.1392
E-fermi : -4.7872 XC(G=0): -3.4061 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6451 2.00000
2 -16.2756 2.00000
3 -16.2669 2.00000
4 -16.2201 2.00000
5 -12.6190 2.00000
6 -12.2903 2.00000
7 -11.7425 2.00000
8 -11.7156 2.00000
9 -11.6747 2.00000
10 -11.5751 2.00000
11 -7.2641 2.00000
12 -6.9687 2.00000
13 -5.3213 2.00105
14 -5.2892 2.00222
15 -5.2410 2.00610
16 -5.1393 2.03197
17 -5.1180 2.04118
18 -5.1025 2.04832
19 -5.0295 2.07086
20 -5.0261 2.07063
21 -4.9764 2.03715
22 -4.9572 2.00354
23 -4.9368 1.95113
24 -4.9237 1.90740
25 -4.8856 1.73157
26 -4.8712 1.64618
27 -4.8460 1.47440
28 -4.8354 1.39510
29 -4.8248 1.31184
30 -4.8125 1.21216
31 -4.8058 1.15708
32 -4.7962 1.07638
33 -4.7747 0.89431
34 -4.7635 0.80133
35 -4.7540 0.72325
36 -4.7398 0.61087
37 -4.7281 0.52363
38 -4.6993 0.32976
39 -4.6846 0.24595
40 -4.6746 0.19437
41 -4.6684 0.16523
42 -4.6477 0.08221
43 -4.6370 0.04717
44 -4.6316 0.03168
45 -4.6225 0.00848
46 -4.6090 -0.01966
47 -4.5849 -0.05250
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6450 2.00000
2 -16.2756 2.00000
3 -16.2669 2.00000
4 -16.2201 2.00000
5 -12.6190 2.00000
6 -12.2902 2.00000
7 -11.7425 2.00000
8 -11.7155 2.00000
9 -11.6747 2.00000
10 -11.5751 2.00000
11 -7.2641 2.00000
12 -6.9686 2.00000
13 -5.3658 2.00034
14 -5.2824 2.00258
15 -5.1899 2.01530
16 -5.1499 2.02784
17 -5.1419 2.03092
18 -5.0594 2.06618
19 -5.0430 2.07007
20 -4.9914 2.05437
21 -4.9839 2.04670
22 -4.9528 1.99385
23 -4.9268 1.91830
24 -4.9239 1.90782
25 -4.8844 1.72487
26 -4.8702 1.64018
27 -4.8541 1.53246
28 -4.8402 1.43124
29 -4.8322 1.37047
30 -4.8155 1.23713
31 -4.8056 1.15537
32 -4.7914 1.03560
33 -4.7703 0.85753
34 -4.7605 0.77592
35 -4.7537 0.72109
36 -4.7422 0.62983
37 -4.7294 0.53297
38 -4.7265 0.51200
39 -4.7093 0.39280
40 -4.6961 0.31073
41 -4.6616 0.13583
42 -4.6577 0.11951
43 -4.6380 0.05017
44 -4.6246 0.01348
45 -4.6214 0.00592
46 -4.6031 -0.02961
47 -4.5756 -0.06032
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6450 2.00000
2 -16.2756 2.00000
3 -16.2669 2.00000
4 -16.2201 2.00000
5 -12.6190 2.00000
6 -12.2902 2.00000
7 -11.7425 2.00000
8 -11.7156 2.00000
9 -11.6747 2.00000
10 -11.5751 2.00000
11 -7.2641 2.00000
12 -6.9686 2.00000
13 -5.3224 2.00102
14 -5.2779 2.00284
15 -5.2512 2.00498
16 -5.1631 2.02312
17 -5.1036 2.04780
18 -5.0907 2.05374
19 -5.0554 2.06737
20 -5.0034 2.06324
21 -4.9836 2.04637
22 -4.9453 1.97511
23 -4.9358 1.94803
24 -4.9096 1.85090
25 -4.8801 1.70015
26 -4.8679 1.62524
27 -4.8618 1.58563
28 -4.8351 1.39260
29 -4.8263 1.32373
30 -4.8061 1.15948
31 -4.8047 1.14729
32 -4.7922 1.04230
33 -4.7690 0.84716
34 -4.7590 0.76395
35 -4.7475 0.67158
36 -4.7343 0.56894
37 -4.7280 0.52247
38 -4.7251 0.50169
39 -4.7016 0.34386
40 -4.6744 0.19369
41 -4.6608 0.13225
42 -4.6475 0.08117
43 -4.6386 0.05193
44 -4.6257 0.01621
45 -4.6170 -0.00385
46 -4.6043 -0.02765
47 -4.5851 -0.05236
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6449 2.00000
2 -16.2756 2.00000
3 -16.2669 2.00000
4 -16.2201 2.00000
5 -12.6190 2.00000
6 -12.2902 2.00000
7 -11.7425 2.00000
8 -11.7156 2.00000
9 -11.6747 2.00000
10 -11.5752 2.00000
11 -7.2641 2.00000
12 -6.9686 2.00000
13 -5.3489 2.00052
14 -5.3013 2.00168
15 -5.2361 2.00671
16 -5.1203 2.04015
17 -5.1031 2.04800
18 -5.0635 2.06487
19 -5.0484 2.06909
20 -5.0034 2.06327
21 -4.9799 2.04183
22 -4.9452 1.97503
23 -4.9327 1.93833
24 -4.9048 1.82906
25 -4.8844 1.72468
26 -4.8657 1.61120
27 -4.8601 1.57412
28 -4.8365 1.40357
29 -4.8331 1.37731
30 -4.8142 1.22623
31 -4.8067 1.16441
32 -4.7956 1.07073
33 -4.7746 0.89336
34 -4.7683 0.84072
35 -4.7512 0.70109
36 -4.7453 0.65403
37 -4.7324 0.55516
38 -4.7125 0.41414
39 -4.7041 0.35939
40 -4.7005 0.33703
41 -4.6790 0.21646
42 -4.6521 0.09801
43 -4.6450 0.07264
44 -4.6388 0.05261
45 -4.6295 0.02604
46 -4.5920 -0.04491
47 -4.5510 -0.07029
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.342 0.003 0.001 -10.180 0.005 0.002
0.000 0.000 0.003 -7.343 -0.001 0.005 -10.183 -0.001
-0.000 -0.000 0.001 -0.001 -7.341 0.002 -0.001 -10.179
0.000 0.000 -10.180 0.005 0.002 -13.469 0.007 0.003
0.000 0.000 0.005 -10.183 -0.001 0.007 -13.473 -0.001
-0.000 -0.000 0.002 -0.001 -10.179 0.003 -0.001 -13.467
total augmentation occupancy for first ion, spin component: 1
2.694 -0.321 -0.012 -0.007 0.018 0.001 0.002 -0.003
-0.321 0.042 0.011 0.003 -0.010 -0.000 -0.000 0.001
-0.012 0.011 1.019 0.032 0.015 -0.002 -0.001 -0.001
-0.007 0.003 0.032 1.003 -0.007 -0.001 -0.003 0.000
0.018 -0.010 0.015 -0.007 1.030 -0.001 0.000 -0.002
0.001 -0.000 -0.002 -0.001 -0.001 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.003 0.000 0.000 0.000 -0.000
-0.003 0.001 -0.001 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -249.04952 -156.00980 -341.79100 -39.69186 -14.36044 0.00263
Hartree 316.52970 420.21022 266.50699 -29.67819 -13.84986 9.46873
E(xc) -193.26256 -193.18997 -193.34658 -0.01096 -0.07529 -0.05227
Local -703.01527 -897.93616 -545.09852 73.41513 28.06696 -1.92267
n-local 173.87632 167.93585 163.22309 -1.36146 0.35346 -3.31837
augment -35.00757 -33.66123 -32.26603 0.30075 -0.03174 0.87733
Kinetic 666.59459 668.46127 663.02075 -2.96348 1.31037 -3.91345
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8650328 -18.7205361 -14.2820014 0.0099376 1.4134621 1.1419323
in kB -13.2513660 -13.8859345 -10.5936569 0.0073712 1.0484338 0.8470268
external PRESSURE = -12.5769858 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+02 -.198E+01 -.334E+01 -.107E+02 0.226E+01 0.330E+01 0.419E-01 -.322E+00 0.107E+00 -.239E-02 -.556E-02 -.283E-02
0.113E+02 -.573E+00 -.530E+01 -.115E+02 0.884E+00 0.507E+01 0.210E+00 -.338E+00 0.293E+00 -.672E-02 0.234E-02 0.141E-01
-.310E+02 -.769E+01 0.784E-01 0.309E+02 0.796E+01 -.242E+00 0.960E-02 -.259E+00 0.203E+00 -.857E-02 0.633E-02 -.722E-03
-.541E+00 0.416E+01 -.409E+01 0.316E+00 -.395E+01 0.461E+01 0.196E+00 -.219E+00 -.683E+00 -.909E-03 0.119E-02 0.993E-02
0.148E+01 0.162E+02 -.156E+01 -.439E+01 -.182E+02 0.266E+01 0.283E+01 0.198E+01 -.111E+01 -.440E-02 0.488E-02 -.403E-02
-.679E+01 -.175E+01 -.597E+01 0.696E+01 0.172E+01 0.584E+01 -.142E+00 0.517E-01 0.160E+00 -.147E-02 0.535E-02 -.425E-02
-.883E+01 0.430E+01 -.255E+01 0.896E+01 -.466E+01 0.317E+01 -.142E+00 0.482E+00 -.817E+00 -.647E-02 0.115E-02 0.348E-02
0.716E+01 0.275E+01 0.116E+01 -.735E+01 -.260E+01 -.127E+01 0.331E+00 -.193E+00 0.134E+00 -.212E-02 -.320E-02 0.428E-02
0.309E+02 -.148E+02 0.499E+01 -.337E+02 0.162E+02 -.404E+01 0.283E+01 -.140E+01 -.941E+00 0.942E-02 -.821E-02 -.101E-01
0.866E+00 0.948E+01 0.677E+01 -.361E+00 -.931E+01 -.664E+01 -.545E+00 -.144E+00 -.814E-01 -.262E-01 0.828E-02 -.120E-01
-.862E+01 0.530E+01 0.841E+01 0.109E+02 -.711E+01 -.900E+01 -.228E+01 0.185E+01 0.610E+00 0.453E-02 -.522E-02 -.729E-05
-.283E+01 -.121E+01 0.156E+01 0.280E+01 0.120E+01 -.152E+01 -.989E-02 0.150E-01 -.137E-01 -.113E-03 0.642E-03 -.162E-02
-.199E+02 -.390E+01 0.541E+01 0.225E+02 0.514E+01 -.610E+01 -.258E+01 -.121E+01 0.708E+00 -.176E-02 0.213E-02 -.471E-03
0.265E+01 -.279E+00 -.109E+01 -.255E+01 0.196E+00 0.118E+01 -.532E-02 0.113E-01 -.110E-01 0.209E-02 -.273E-02 0.549E-03
-.182E+01 -.173E+01 0.815E+00 0.174E+01 0.179E+01 -.859E+00 0.933E-02 0.424E-01 0.645E-01 -.171E-02 -.931E-03 0.314E-02
-.566E+01 -.454E+01 0.191E+01 0.565E+01 0.445E+01 -.188E+01 -.273E-01 0.992E-01 -.100E-01 -.258E-02 -.293E-02 -.210E-02
-.286E+01 -.153E+01 -.319E+01 0.289E+01 0.147E+01 0.319E+01 0.114E-02 -.153E-01 0.475E-01 -.767E-03 -.194E-02 -.986E-04
0.246E+01 -.671E+00 -.241E+01 -.246E+01 0.564E+00 0.237E+01 -.161E-01 0.169E-01 -.997E-02 -.541E-03 -.210E-02 0.312E-03
0.652E+01 0.290E+00 0.630E+00 -.647E+01 -.359E+00 -.601E+00 -.110E-01 0.773E-02 -.106E-01 0.336E-02 0.284E-02 -.150E-02
0.333E+01 -.721E+00 -.211E+01 -.337E+01 0.720E+00 0.198E+01 -.217E-01 -.349E-01 0.231E-02 0.233E-03 0.265E-02 0.212E-02
-.935E+00 -.102E+01 0.870E+00 0.875E+00 0.990E+00 -.881E+00 -.125E-01 -.361E-01 0.659E-02 0.578E-04 0.902E-03 0.167E-02
0.218E+01 -.897E+00 0.189E+01 -.218E+01 0.803E+00 -.181E+01 0.254E-02 -.317E-02 -.158E-03 0.253E-02 0.880E-03 0.742E-04
0.182E+01 -.162E+01 -.350E+01 -.185E+01 0.159E+01 0.343E+01 0.312E-01 0.430E-01 0.579E-02 0.131E-03 -.116E-02 0.270E-02
0.369E+01 0.947E+00 -.242E+01 -.361E+01 -.864E+00 0.232E+01 -.267E-01 -.345E-01 0.904E-02 0.793E-03 0.353E-02 -.112E-02
0.581E+01 0.996E+00 0.800E+00 -.571E+01 -.955E+00 -.739E+00 0.996E-02 0.420E-01 -.590E-01 0.453E-03 -.189E-02 0.129E-02
-.158E+01 0.117E+01 -.578E+00 0.162E+01 -.111E+01 0.671E+00 -.418E-02 0.961E-01 0.967E-02 0.296E-02 -.304E-03 0.153E-02
-.191E+01 -.151E+01 -.272E+01 0.187E+01 0.154E+01 0.270E+01 -.126E-01 -.443E-01 0.336E-01 0.415E-02 0.192E-02 0.134E-02
0.536E+01 -.115E+01 0.404E+01 -.532E+01 0.122E+01 -.407E+01 0.196E-01 -.400E-01 0.255E-01 0.267E-02 -.197E-02 -.192E-02
-.342E+01 0.155E+01 0.283E+01 0.348E+01 -.153E+01 -.281E+01 -.282E-01 -.313E-01 0.731E-03 -.106E-03 -.299E-03 0.619E-03
-----------------------------------------------------------------------------------------------
-.618E+00 -.424E+00 0.133E+01 -.120E-13 0.955E-14 0.755E-14 0.656E+00 0.409E+00 -.133E+01 -.334E-01 0.657E-02 0.434E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39317 12.22679 6.23255 -0.020634 -0.047965 0.063891
14.55126 7.15362 9.95882 0.007739 -0.024542 0.074242
6.50724 5.40216 5.27311 -0.048823 0.014420 0.037745
1.73012 3.43256 11.00236 -0.030400 -0.011777 -0.155376
4.17727 1.07174 5.25075 -0.082130 -0.036132 -0.016769
7.83290 2.91967 10.64716 0.019837 0.025611 0.026549
4.46840 -0.54449 11.25240 -0.023946 0.125210 -0.191258
10.36647 -0.03959 6.70070 0.136354 -0.042646 0.027598
0.05449 8.54905 3.84048 0.050646 -0.007233 -0.004061
2.66106 5.47372 4.38351 -0.066164 0.033850 0.035944
1.22955 7.60450 3.50239 -0.009586 0.035599 0.019677
7.88680 7.91615 1.77968 -0.044914 0.007441 0.016528
5.53567 1.69876 4.88499 -0.019112 0.027151 0.011741
12.18536 12.12818 11.79156 0.096348 -0.073721 0.080343
1.60643 8.82927 0.40151 -0.072483 0.103093 0.023739
4.47765 8.74121 4.05165 -0.042718 0.004866 0.011048
3.77704 7.10297 8.51291 0.033181 -0.079689 0.052027
10.42255 8.72195 10.42314 -0.019367 -0.092332 -0.049991
14.36955 4.13167 5.38067 0.041674 -0.058179 0.016109
13.03212 2.82053 8.35959 -0.064946 -0.032977 -0.127767
10.40633 4.83816 6.12505 -0.072532 -0.065197 -0.002514
11.95516 2.90697 2.64805 0.006997 -0.095881 0.074581
-0.08610 10.90432 9.70662 -0.004758 0.010461 -0.059964
11.46908 5.22325 10.49833 0.057705 0.052705 -0.088479
12.72117 8.30651 6.94348 0.102995 0.081633 0.002866
7.14805 10.12233 8.49868 0.030252 0.151867 0.104030
7.58581 6.87369 8.92392 -0.055538 -0.017056 0.011740
12.88193 -0.73802 3.15331 0.060138 0.025074 -0.005585
8.13285 1.71128 3.14958 0.034182 -0.013657 0.011367
-----------------------------------------------------------------------------------
total drift: 0.004550 -0.008285 0.005374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.9100171792 eV
energy without entropy= -21.3913051687 energy(sigma->0) = -21.73711318
d Force =-0.2765196E-01[-0.272E-01,-0.281E-01] d Energy =-0.2763983E-01-0.121E-04
d Force = 0.8130749E+00[ 0.805E+00, 0.822E+00] d Ewald = 0.8130737E+00 0.120E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.160E-01 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 180.4906
eigenvalue spectrum of G is778.6672778.6672162.3054124.7966 42.5252 34.3751 34.3751 15.1397 9.1197 1.7275
3.6981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.5774185E+00 (-0.1135685E+02)
number of electron 63.9999935 magnetization
augmentation part -0.5227045 magnetization
free energy = -0.213325927283E+02 energy without entropy= -0.207979591294E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.1806604E+01 (-0.6818378E+00)
number of electron 63.9999914 magnetization
augmentation part -0.6890146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0573
0.0573
free energy = -0.231391963674E+02 energy without entropy= -0.229022988281E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 550
total energy-change (2. order) : 0.6563550E+00 (-0.2381199E+00)
number of electron 63.9999922 magnetization
augmentation part -0.3532367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0769
0.1234 0.0303
free energy = -0.224828413312E+02 energy without entropy= -0.221752383727E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.3841454E+00 (-0.2559978E+00)
number of electron 63.9999987 magnetization
augmentation part -0.8046672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0956
0.2326 0.0271 0.0271
free energy = -0.220986959604E+02 energy without entropy= -0.216835111035E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.3783590E+00 (-0.1713952E+00)
number of electron 63.9999919 magnetization
augmentation part -0.4448508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1413
0.4169 0.0993 0.0245 0.0245
free energy = -0.217203369786E+02 energy without entropy= -0.212994432874E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1098873E+00 (-0.1122296E+00)
number of electron 63.9999946 magnetization
augmentation part -0.9112494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1446
0.5229 0.1071 0.0242 0.0242 0.0447
free energy = -0.218302242302E+02 energy without entropy= -0.212503547236E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2487110E-01 (-0.1080918E+00)
number of electron 63.9999924 magnetization
augmentation part -0.2148404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1452
0.5617 0.1515 0.0798 0.0301 0.0240 0.0240
free energy = -0.218053531296E+02 energy without entropy= -0.213745906292E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.1497126E+00 (-0.4342363E-01)
number of electron 63.9999931 magnetization
augmentation part -0.5217119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1419
0.5415 0.1918 0.1076 0.0736 0.0240 0.0240 0.0305
free energy = -0.216556405518E+02 energy without entropy= -0.211373192500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1772962E-01 (-0.1580041E-01)
number of electron 63.9999928 magnetization
augmentation part -0.4792225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1312
0.5057 0.2378 0.1183 0.0768 0.0240 0.0240 0.0292 0.0341
free energy = -0.216733701691E+02 energy without entropy= -0.211689022033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) : 0.6093849E-02 (-0.1293030E-01)
number of electron 63.9999932 magnetization
augmentation part -0.5283135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1599
0.5104 0.5104 0.1565 0.0921 0.0703 0.0304 0.0239 0.0239 0.0216
free energy = -0.216672763201E+02 energy without entropy= -0.211338977213E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4804071E-02 (-0.7925774E-02)
number of electron 63.9999931 magnetization
augmentation part -0.5061791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1974
0.7003 0.7003 0.1786 0.1391 0.0869 0.0692 0.0304 0.0239 0.0239 0.0212
free energy = -0.216624722488E+02 energy without entropy= -0.211377888252E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 12) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.1981864E-03 (-0.3169747E-02)
number of electron 63.9999932 magnetization
augmentation part -0.5339821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2330
0.9000 0.9000 0.2321 0.1672 0.1106 0.0843 0.0692 0.0304 0.0239 0.0239
0.0212
free energy = -0.216626704352E+02 energy without entropy= -0.211307719534E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1858697E-02 (-0.2515341E-02)
number of electron 63.9999934 magnetization
augmentation part -0.5539399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2713
1.1178 1.1178 0.3352 0.1859 0.1477 0.0990 0.0834 0.0691 0.0304 0.0239
0.0239 0.0212
free energy = -0.216608117383E+02 energy without entropy= -0.211193910623E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 14) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.7253470E-04 (-0.1342595E-02)
number of electron 63.9999935 magnetization
augmentation part -0.5710303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2881
1.2415 1.2415 0.4114 0.2222 0.1540 0.1288 0.0940 0.0830 0.0690 0.0304
0.0239 0.0239 0.0212
free energy = -0.216607392036E+02 energy without entropy= -0.211115316067E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5210074E-03 (-0.9101687E-03)
number of electron 63.9999936 magnetization
augmentation part -0.5760786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3035
1.3523 1.3523 0.5014 0.2850 0.1612 0.1538 0.1037 0.0893 0.0816 0.0691
0.0304 0.0239 0.0239 0.0212
free energy = -0.216612602110E+02 energy without entropy= -0.211143625953E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.5626429E-04 (-0.6715512E-03)
number of electron 63.9999936 magnetization
augmentation part -0.5759172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3127
1.7287 1.1346 0.5628 0.3607 0.1734 0.1734 0.1290 0.0967 0.0841 0.0690
0.0782 0.0304 0.0239 0.0239 0.0212
free energy = -0.216612039467E+02 energy without entropy= -0.211090155758E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 17) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.8876876E-03 (-0.3846303E-03)
number of electron 63.9999936 magnetization
augmentation part -0.5693671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3372
2.0674 0.9939 0.6435 0.5632 0.2497 0.1826 0.1445 0.1244 0.0957 0.0848
0.0691 0.0776 0.0304 0.0239 0.0239 0.0212
free energy = -0.216603162591E+02 energy without entropy= -0.211134350059E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 18) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.4102894E-03 (-0.2524696E-03)
number of electron 63.9999935 magnetization
augmentation part -0.5641509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3413
2.1977 0.8630 0.8630 0.5933 0.2675 0.1885 0.1451 0.1451 0.1133 0.0956
0.0842 0.0690 0.0772 0.0304 0.0239 0.0239 0.0212
free energy = -0.216607265485E+02 energy without entropy= -0.211152284624E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 19) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) : 0.2209094E-03 (-0.1405920E-03)
number of electron 63.9999935 magnetization
augmentation part -0.5581057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3559
2.2964 0.9027 0.9027 0.6963 0.3503 0.2727 0.1706 0.1572 0.1279 0.1053
0.0942 0.0848 0.0691 0.0774 0.0304 0.0239 0.0239 0.0212
free energy = -0.216605056391E+02 energy without entropy= -0.211179436969E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1294527E-03 (-0.1026070E-03)
number of electron 63.9999934 magnetization
augmentation part -0.5546769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3733
2.4063 1.0272 1.0272 0.7628 0.4517 0.2801 0.1719 0.1719 0.1418 0.1245
0.0239 0.0239 0.0304 0.0212 0.1026 0.0691 0.0944 0.0846 0.0773
free energy = -0.216606350918E+02 energy without entropy= -0.211194696893E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 21) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2678675E-04 (-0.7358070E-04)
number of electron 63.9999934 magnetization
augmentation part -0.5537730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3830
2.5137 1.1385 1.1385 0.7528 0.5029 0.2930 0.2180 0.1784 0.1501 0.0239
0.0239 0.0304 0.0212 0.1313 0.1187 0.0691 0.0773 0.0847 0.1001 0.0940
free energy = -0.216606618785E+02 energy without entropy= -0.211195886604E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 22) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2128788E-04 (-0.4372296E-04)
number of electron 63.9999934 magnetization
augmentation part -0.5504317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3851
2.5761 1.1926 1.1926 0.7383 0.5410 0.3350 0.2489 0.1927 0.1555 0.1555
0.0239 0.0239 0.0304 0.0212 0.1251 0.0691 0.1117 0.0773 0.0846 0.0984
0.0940
free energy = -0.216606405906E+02 energy without entropy= -0.211206116611E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 23) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) : 0.1498670E-04 (-0.1628646E-04)
number of electron 63.9999934 magnetization
augmentation part -0.5514661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3967
2.6385 1.2495 1.2495 0.6978 0.6978 0.4513 0.2799 0.2357 0.1735 0.1546
0.1446 0.0239 0.0239 0.0304 0.0212 0.1237 0.0691 0.1097 0.0773 0.0846
0.0976 0.0939
free energy = -0.216606256039E+02 energy without entropy= -0.211208649413E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 24) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7930715E-05 (-0.1069974E-04)
number of electron 63.9999934 magnetization
augmentation part -0.5527403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4082
2.7092 1.3162 1.3162 0.7953 0.7953 0.4727 0.3054 0.2616 0.1911 0.1737
0.1481 0.1481 0.0239 0.0239 0.0304 0.0212 0.1240 0.0691 0.0773 0.0846
0.1092 0.0939 0.0976
free energy = -0.216606335347E+02 energy without entropy= -0.211199523923E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 25) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1983995E-05 (-0.6106194E-05)
number of electron 63.9999934 magnetization
augmentation part -0.5527403 magnetization
free energy = -0.216606355187E+02 energy without entropy= -0.211199419348E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8076 2 -74.0160 3 -73.9819 4 -96.2154 5 -95.7154
6 -96.1392 7 -96.0849 8 -96.3714 9 -95.6421 10 -78.8873
11 -40.7585 12 -40.5104 13 -41.1022 14 -40.5779 15 -40.2600
16 -40.4470 17 -40.5601 18 -40.7182 19 -40.7783 20 -40.5771
21 -40.6528 22 -40.6235 23 -40.6846 24 -40.6521 25 -40.4603
26 -40.2313 27 -40.6658 28 -40.3991 29 -40.1214
E-fermi : -4.7834 XC(G=0): -3.4105 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6374 2.00000
2 -16.2690 2.00000
3 -16.2620 2.00000
4 -16.2165 2.00000
5 -12.6103 2.00000
6 -12.3354 2.00000
7 -11.7342 2.00000
8 -11.7156 2.00000
9 -11.6684 2.00000
10 -11.5884 2.00000
11 -7.2571 2.00000
12 -6.9925 2.00000
13 -5.3146 2.00112
14 -5.2752 2.00278
15 -5.2289 2.00717
16 -5.1127 2.04190
17 -5.1023 2.04663
18 -5.0847 2.05475
19 -5.0245 2.07080
20 -5.0148 2.06936
21 -4.9677 2.02987
22 -4.9468 1.98841
23 -4.9257 1.92748
24 -4.9082 1.86086
25 -4.8812 1.72772
26 -4.8687 1.65401
27 -4.8463 1.50418
28 -4.8316 1.39469
29 -4.8184 1.29122
30 -4.8083 1.20844
31 -4.8040 1.17281
32 -4.7913 1.06660
33 -4.7716 0.89966
34 -4.7610 0.81166
35 -4.7548 0.76019
36 -4.7373 0.62067
37 -4.7225 0.50988
38 -4.6938 0.31955
39 -4.6871 0.28056
40 -4.6717 0.19901
41 -4.6652 0.16807
42 -4.6535 0.11782
43 -4.6393 0.06631
44 -4.6281 0.03240
45 -4.6203 0.01204
46 -4.6038 -0.02210
47 -4.5871 -0.04623
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6373 2.00000
2 -16.2690 2.00000
3 -16.2620 2.00000
4 -16.2165 2.00000
5 -12.6103 2.00000
6 -12.3354 2.00000
7 -11.7342 2.00000
8 -11.7155 2.00000
9 -11.6684 2.00000
10 -11.5885 2.00000
11 -7.2571 2.00000
12 -6.9925 2.00000
13 -5.3531 2.00043
14 -5.2755 2.00276
15 -5.1689 2.02007
16 -5.1343 2.03250
17 -5.1281 2.03509
18 -5.0467 2.06863
19 -5.0347 2.07062
20 -4.9824 2.04914
21 -4.9626 2.02140
22 -4.9400 1.97097
23 -4.9236 1.92031
24 -4.9150 1.88868
25 -4.8787 1.71350
26 -4.8678 1.64813
27 -4.8482 1.51732
28 -4.8353 1.42299
29 -4.8234 1.33076
30 -4.8099 1.22193
31 -4.8035 1.16876
32 -4.7872 1.03228
33 -4.7680 0.86974
34 -4.7552 0.76339
35 -4.7503 0.72389
36 -4.7402 0.64353
37 -4.7278 0.54910
38 -4.7207 0.49726
39 -4.7092 0.41710
40 -4.6927 0.31299
41 -4.6659 0.17115
42 -4.6567 0.13109
43 -4.6309 0.04035
44 -4.6238 0.02085
45 -4.6190 0.00892
46 -4.6026 -0.02429
47 -4.5784 -0.05507
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6373 2.00000
2 -16.2690 2.00000
3 -16.2620 2.00000
4 -16.2165 2.00000
5 -12.6103 2.00000
6 -12.3354 2.00000
7 -11.7342 2.00000
8 -11.7156 2.00000
9 -11.6684 2.00000
10 -11.5884 2.00000
11 -7.2571 2.00000
12 -6.9924 2.00000
13 -5.3164 2.00108
14 -5.2641 2.00353
15 -5.2217 2.00822
16 -5.1603 2.02283
17 -5.0924 2.05123
18 -5.0755 2.05875
19 -5.0421 2.06959
20 -4.9906 2.05688
21 -4.9747 2.04000
22 -4.9374 1.96390
23 -4.9213 1.91234
24 -4.8963 1.80676
25 -4.8746 1.68954
26 -4.8647 1.62884
27 -4.8618 1.61042
28 -4.8324 1.40119
29 -4.8201 1.30450
30 -4.8023 1.15922
31 -4.7995 1.13564
32 -4.7844 1.00826
33 -4.7665 0.85691
34 -4.7554 0.76522
35 -4.7485 0.70957
36 -4.7304 0.56800
37 -4.7230 0.51348
38 -4.7188 0.48372
39 -4.7038 0.38192
40 -4.6725 0.20266
41 -4.6621 0.15397
42 -4.6440 0.08218
43 -4.6417 0.07420
44 -4.6232 0.01941
45 -4.6116 -0.00742
46 -4.6102 -0.01012
47 -4.5882 -0.04497
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6372 2.00000
2 -16.2689 2.00000
3 -16.2620 2.00000
4 -16.2165 2.00000
5 -12.6103 2.00000
6 -12.3354 2.00000
7 -11.7342 2.00000
8 -11.7156 2.00000
9 -11.6684 2.00000
10 -11.5885 2.00000
11 -7.2571 2.00000
12 -6.9924 2.00000
13 -5.3400 2.00060
14 -5.2830 2.00234
15 -5.2176 2.00886
16 -5.1203 2.03845
17 -5.0804 2.05663
18 -5.0533 2.06690
19 -5.0415 2.06970
20 -4.9906 2.05688
21 -4.9683 2.03078
22 -4.9324 1.94900
23 -4.9259 1.92830
24 -4.8961 1.80577
25 -4.8734 1.68270
26 -4.8621 1.61197
27 -4.8530 1.55087
28 -4.8326 1.40212
29 -4.8250 1.34374
30 -4.8074 1.20101
31 -4.8037 1.17021
32 -4.7892 1.04893
33 -4.7735 0.91580
34 -4.7636 0.83328
35 -4.7493 0.71576
36 -4.7447 0.67929
37 -4.7269 0.54218
38 -4.7131 0.44360
39 -4.7016 0.36727
40 -4.6934 0.31706
41 -4.6812 0.24749
42 -4.6556 0.12656
43 -4.6441 0.08263
44 -4.6337 0.04852
45 -4.6269 0.02917
46 -4.5890 -0.04396
47 -4.5556 -0.06840
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.468 0.007 0.003
0.000 0.000 0.004 -10.182 -0.001 0.007 -13.472 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466
total augmentation occupancy for first ion, spin component: 1
2.694 -0.321 -0.012 -0.007 0.017 0.001 0.002 -0.003
-0.321 0.042 0.012 0.003 -0.010 -0.000 -0.000 0.001
-0.012 0.012 1.020 0.030 0.014 -0.002 -0.001 -0.001
-0.007 0.003 0.030 1.003 -0.008 -0.001 -0.003 0.000
0.017 -0.010 0.014 -0.008 1.029 -0.001 0.000 -0.002
0.001 -0.000 -0.002 -0.001 -0.001 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.003 0.000 0.000 0.000 -0.000
-0.003 0.001 -0.001 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -245.93728 -166.04661 -342.47162 -38.77643 -13.03398 0.59199
Hartree 319.94820 411.19431 264.67345 -28.57882 -12.83915 10.35383
E(xc) -193.30642 -193.22623 -193.37470 -0.00001 -0.07421 -0.04613
Local -709.32069 -878.65466 -543.11080 71.09211 25.78817 -3.04879
n-local 173.82353 167.75585 163.36173 -1.31925 0.41926 -3.53542
augment -34.97020 -33.59904 -32.30937 0.28179 -0.04967 0.92700
Kinetic 667.07425 668.70148 663.60886 -2.86583 1.19260 -4.25931
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2193148 -18.4056082 -14.1531498 -0.1664322 1.4030201 0.9831701
in kB -12.7724055 -13.6523372 -10.4980814 -0.1234509 1.0406884 0.7292652
external PRESSURE = -12.3076080 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+02 -.172E+01 -.379E+01 -.110E+02 0.200E+01 0.377E+01 0.561E-01 -.330E+00 0.835E-01 -.833E-02 -.698E-04 -.369E-02
0.111E+02 -.104E+01 -.455E+01 -.113E+02 0.134E+01 0.431E+01 0.248E+00 -.334E+00 0.326E+00 0.478E-02 -.248E-02 0.448E-02
-.307E+02 -.792E+01 -.513E+00 0.307E+02 0.822E+01 0.348E+00 -.286E-01 -.291E+00 0.184E+00 -.111E-01 -.663E-02 0.578E-02
-.300E+00 0.489E+01 -.218E+01 0.153E+00 -.476E+01 0.263E+01 0.875E-01 -.114E+00 -.601E+00 0.530E-02 0.544E-02 0.976E-02
0.277E+01 0.165E+02 -.301E+01 -.564E+01 -.184E+02 0.424E+01 0.279E+01 0.189E+01 -.126E+01 0.814E-03 0.483E-02 -.970E-03
-.673E+01 -.176E+01 -.534E+01 0.684E+01 0.171E+01 0.517E+01 -.445E-01 0.805E-01 0.211E+00 -.824E-02 -.418E-02 -.629E-02
-.811E+01 0.397E+01 -.116E+01 0.828E+01 -.422E+01 0.169E+01 -.208E+00 0.302E+00 -.683E+00 0.240E-03 0.392E-02 0.210E-02
0.529E+01 0.290E+01 0.106E+01 -.538E+01 -.274E+01 -.108E+01 0.175E+00 -.216E+00 0.146E-01 -.382E-02 0.271E-02 0.281E-02
0.310E+02 -.151E+02 0.402E+01 -.338E+02 0.166E+02 -.302E+01 0.275E+01 -.146E+01 -.960E+00 0.340E-02 -.121E-01 -.397E-02
0.146E+01 0.851E+01 0.597E+01 -.104E+01 -.828E+01 -.581E+01 -.440E+00 -.204E+00 -.113E+00 -.172E-01 -.320E-02 -.173E-01
-.851E+01 0.548E+01 0.836E+01 0.108E+02 -.732E+01 -.902E+01 -.229E+01 0.186E+01 0.658E+00 0.135E-02 -.663E-02 -.875E-03
-.286E+01 -.114E+01 0.149E+01 0.283E+01 0.114E+01 -.147E+01 -.121E-01 0.175E-01 -.158E-01 -.102E-02 0.173E-02 -.277E-02
-.198E+02 -.357E+01 0.535E+01 0.223E+02 0.476E+01 -.609E+01 -.259E+01 -.117E+01 0.739E+00 0.283E-02 -.361E-03 0.922E-04
0.227E+01 -.113E+00 -.107E+01 -.218E+01 0.311E-01 0.115E+01 -.916E-02 0.108E-01 -.126E-01 0.160E-02 -.733E-03 0.739E-04
-.167E+01 -.174E+01 0.880E+00 0.162E+01 0.182E+01 -.942E+00 0.140E-01 0.456E-01 0.586E-01 -.982E-03 -.165E-02 -.576E-03
-.537E+01 -.448E+01 0.167E+01 0.535E+01 0.439E+01 -.165E+01 -.272E-01 0.101E+00 -.126E-01 -.300E-02 -.137E-02 -.208E-02
-.271E+01 -.145E+01 -.304E+01 0.273E+01 0.141E+01 0.304E+01 0.483E-03 -.846E-02 0.457E-01 -.211E-02 -.217E-02 0.242E-02
0.226E+01 -.637E+00 -.229E+01 -.225E+01 0.564E+00 0.227E+01 -.163E-01 0.220E-01 -.738E-02 0.103E-02 0.178E-05 -.963E-03
0.632E+01 0.403E+00 0.468E+00 -.628E+01 -.466E+00 -.438E+00 -.119E-01 0.132E-01 -.136E-01 0.240E-02 0.218E-02 -.219E-02
0.310E+01 -.383E+00 -.199E+01 -.314E+01 0.408E+00 0.189E+01 -.209E-01 -.299E-01 0.379E-02 -.934E-03 0.704E-03 -.270E-04
-.863E+00 -.860E+00 0.791E+00 0.825E+00 0.859E+00 -.798E+00 -.100E-01 -.327E-01 0.455E-02 0.219E-02 -.202E-02 0.164E-02
0.200E+01 -.724E+00 0.157E+01 -.200E+01 0.636E+00 -.153E+01 0.389E-02 -.206E-02 -.368E-02 0.259E-02 -.243E-03 0.746E-03
0.171E+01 -.153E+01 -.338E+01 -.175E+01 0.151E+01 0.330E+01 0.309E-01 0.426E-01 0.612E-02 -.479E-06 -.221E-02 0.238E-02
0.341E+01 0.748E+00 -.238E+01 -.334E+01 -.709E+00 0.227E+01 -.289E-01 -.385E-01 0.715E-02 0.160E-02 0.122E-02 -.650E-03
0.552E+01 0.650E+00 0.795E+00 -.543E+01 -.650E+00 -.731E+00 0.122E-01 0.380E-01 -.559E-01 0.176E-02 0.392E-03 0.135E-02
-.146E+01 0.899E+00 -.583E+00 0.152E+01 -.901E+00 0.674E+00 0.100E-02 0.917E-01 0.112E-01 0.111E-02 0.293E-02 0.201E-02
-.185E+01 -.139E+01 -.267E+01 0.181E+01 0.145E+01 0.264E+01 -.148E-01 -.407E-01 0.324E-01 -.613E-03 -.671E-03 0.286E-02
0.513E+01 -.105E+01 0.392E+01 -.509E+01 0.111E+01 -.392E+01 0.195E-01 -.401E-01 0.287E-01 0.610E-03 0.345E-03 -.485E-03
-.371E+01 0.155E+01 0.292E+01 0.377E+01 -.154E+01 -.289E+01 -.298E-01 -.340E-01 0.313E-02 0.961E-03 -.203E-02 0.245E-03
-----------------------------------------------------------------------------------------------
-.382E+00 -.155E+00 0.132E+01 0.400E-14 -.333E-14 -.266E-14 0.399E+00 0.173E+00 -.132E+01 -.228E-01 -.223E-01 -.407E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39378 12.26386 6.19778 -0.019282 -0.052421 0.057612
14.54278 7.11713 9.93220 0.028110 -0.033754 0.090977
6.55271 5.38533 5.23923 -0.062277 0.002390 0.025336
1.77911 3.44800 11.16964 -0.054111 0.028730 -0.141004
4.22517 1.08557 5.25623 -0.087620 -0.015324 -0.029724
7.80132 2.90925 10.64985 0.055053 0.028538 0.038570
4.57347 -0.65952 11.41596 -0.040435 0.057341 -0.159480
10.25967 -0.00937 6.66363 0.085361 -0.054391 -0.002062
0.04128 8.52022 3.84540 0.004224 0.011042 0.040187
2.72081 5.45297 4.34867 -0.030322 0.016899 0.031431
1.20989 7.58354 3.48567 0.028219 0.009870 -0.004966
7.93242 7.91189 1.75562 -0.042334 0.016325 0.003665
5.58935 1.68919 4.87425 -0.014297 0.025939 0.002898
12.10186 12.19790 11.74838 0.075724 -0.071265 0.063349
1.66679 8.72922 0.36225 -0.036369 0.129422 -0.003807
4.50687 8.74814 4.04173 -0.045054 0.013590 0.002769
3.74178 7.19036 8.46374 0.016426 -0.054096 0.047087
10.44482 8.80451 10.47412 -0.011323 -0.051274 -0.031456
14.33844 4.18820 5.37625 0.024553 -0.047237 0.015247
13.04736 2.83146 8.43832 -0.062452 -0.003969 -0.095676
10.46864 4.92291 6.13430 -0.045998 -0.036156 -0.000359
11.93772 2.98091 2.54084 0.007267 -0.090822 0.044612
-0.08603 10.94819 9.71802 -0.008609 0.023772 -0.068738
11.42969 5.19051 10.57771 0.047209 0.001746 -0.096808
12.61376 8.23633 6.93439 0.098758 0.038556 0.009648
7.09906 10.00366 8.43615 0.064971 0.093198 0.104345
7.63534 6.85454 8.91855 -0.057433 0.023058 0.002383
12.81925 -0.75603 3.14908 0.057888 0.016847 0.027143
8.09229 1.72004 3.12898 0.024152 -0.026555 0.026823
-----------------------------------------------------------------------------------
total drift: -0.006121 -0.003759 -0.006050
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.6606355187 eV
energy without entropy= -21.1199419348 energy(sigma->0) = -21.48040432
d Force =-0.2496805E+00[-0.222E+00,-0.277E+00] d Energy =-0.2493817E+00-0.299E-03
d Force = 0.7603683E+01[ 0.691E+01, 0.830E+01] d Ewald = 0.7605187E+01-0.150E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.118E-01 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 189.8876
eigenvalue spectrum of G is827.8840827.8840259.3844160.1840 58.7717 58.7717 27.9198 27.9198 16.0884 1.5633
7.3226 4.9579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.5102303E+00 (-0.1126132E+02)
number of electron 63.9999992 magnetization
augmentation part -0.5220520 magnetization
free energy = -0.211504032753E+02 energy without entropy= -0.206033288057E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.1388291E+01 (-0.6065680E+00)
number of electron 63.9999999 magnetization
augmentation part -0.4721485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0492
0.0492
free energy = -0.225386945424E+02 energy without entropy= -0.223628732433E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4622123E+00 (-0.2091519E+00)
number of electron 63.9999991 magnetization
augmentation part -0.7901186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1150
0.2068 0.0233
free energy = -0.220764822526E+02 energy without entropy= -0.216331412076E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.5427349E+00 (-0.1724131E+00)
number of electron 63.9999994 magnetization
augmentation part -0.3764303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1431
0.3359 0.0701 0.0232
free energy = -0.215337473736E+02 energy without entropy= -0.210997997958E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5770832E+00 (-0.1841967E+00)
number of electron 63.9999990 magnetization
augmentation part -1.1140261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1611
0.5045 0.0960 0.0236 0.0204
free energy = -0.221108306216E+02 energy without entropy= -0.216299755004E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) : 0.5786888E+00 (-0.1677473E+00)
number of electron 63.9999990 magnetization
augmentation part -0.6530121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1519
0.5604 0.1040 0.0526 0.0232 0.0193
free energy = -0.215321417981E+02 energy without entropy= -0.209897894896E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1997144E+00 (-0.1206191E+00)
number of electron 63.9999995 magnetization
augmentation part -0.4046924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1463
0.5893 0.1428 0.0796 0.0236 0.0236 0.0190
free energy = -0.217318562074E+02 energy without entropy= -0.213123371840E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.2530316E+00 (-0.7575277E-01)
number of electron 63.9999995 magnetization
augmentation part -0.4311860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1329
0.5729 0.1602 0.0836 0.0481 0.0234 0.0234 0.0188
free energy = -0.214788246106E+02 energy without entropy= -0.209653865739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1230229E-01 (-0.1955855E-01)
number of electron 63.9999989 magnetization
augmentation part -0.6441352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1311
0.5324 0.2255 0.1186 0.0764 0.0314 0.0230 0.0230 0.0189
free energy = -0.214911268996E+02 energy without entropy= -0.209429211011E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 10) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) : 0.7462993E-02 (-0.1393521E-01)
number of electron 63.9999993 magnetization
augmentation part -0.4848183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1575
0.5033 0.5033 0.1545 0.0903 0.0720 0.0286 0.0231 0.0231 0.0189
free energy = -0.214836639071E+02 energy without entropy= -0.209532999029E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1730129E-02 (-0.7213903E-02)
number of electron 63.9999992 magnetization
augmentation part -0.5343742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1950
0.6878 0.6878 0.1825 0.1405 0.0870 0.0706 0.0288 0.0231 0.0231 0.0189
free energy = -0.214819337784E+02 energy without entropy= -0.209302180079E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) : 0.2831517E-02 (-0.3316103E-02)
number of electron 63.9999993 magnetization
augmentation part -0.5454360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2414
0.9272 0.9272 0.2624 0.1715 0.1167 0.0855 0.0706 0.0288 0.0231 0.0231
0.0189
free energy = -0.214791022616E+02 energy without entropy= -0.209269623883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.7750349E-03 (-0.2273874E-02)
number of electron 63.9999993 magnetization
augmentation part -0.5519812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2830
1.1772 1.1772 0.3628 0.1826 0.1443 0.1032 0.0849 0.0705 0.0288 0.0189
0.0231 0.0231
free energy = -0.214783272267E+02 energy without entropy= -0.209237536089E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 14) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.3263434E-03 (-0.1372312E-02)
number of electron 63.9999991 magnetization
augmentation part -0.5726101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2873
1.2632 1.2632 0.4003 0.2016 0.1568 0.1153 0.0873 0.0828 0.0703 0.0288
0.0189 0.0231 0.0231
free energy = -0.214786535700E+02 energy without entropy= -0.209130927451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 15) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.5102183E-03 (-0.9684348E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5631651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3025
1.3615 1.3615 0.3789 0.3789 0.1753 0.1458 0.1061 0.0867 0.0705 0.0765
0.0288 0.0189 0.0231 0.0231
free energy = -0.214781433517E+02 energy without entropy= -0.209202179613E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 16) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.1552255E-03 (-0.5635589E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5639016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3141
1.6502 1.2062 0.4711 0.4711 0.1832 0.1703 0.1322 0.0189 0.0231 0.0231
0.0288 0.1033 0.0856 0.0703 0.0739
free energy = -0.214782985772E+02 energy without entropy= -0.209175585485E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2143065E-03 (-0.3989795E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5581823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3451
2.0944 1.0257 0.6350 0.6350 0.2588 0.1764 0.1484 0.1219 0.0189 0.0231
0.0231 0.0288 0.1013 0.0859 0.0704 0.0739
free energy = -0.214780842708E+02 energy without entropy= -0.209212917282E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2136202E-03 (-0.2659158E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5563709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3480
2.2031 0.9755 0.7018 0.7018 0.2767 0.2078 0.1554 0.1554 0.0189 0.0231
0.0231 0.0288 0.1145 0.1007 0.0856 0.0704 0.0736
free energy = -0.214782978909E+02 energy without entropy= -0.209212215504E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 19) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.1594680E-03 (-0.1250343E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5575500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3609
2.2697 0.9358 0.8255 0.8255 0.3570 0.2769 0.1663 0.1663 0.1361 0.0189
0.0231 0.0231 0.0288 0.1138 0.1006 0.0857 0.0704 0.0737
free energy = -0.214781384230E+02 energy without entropy= -0.209217371765E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4905837E-04 (-0.8425905E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5566110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3873
2.3863 1.0886 1.0886 0.8715 0.4714 0.2874 0.1844 0.1749 0.1437 0.0189
0.0231 0.0231 0.0288 0.1261 0.1112 0.1005 0.0856 0.0704 0.0737
free energy = -0.214781874814E+02 energy without entropy= -0.209219509369E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 21) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3035301E-05 (-0.5567197E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5548406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4003
2.5273 1.2368 1.2368 0.8135 0.5193 0.3037 0.2012 0.2012 0.1541 0.1541
0.0189 0.0231 0.0231 0.0288 0.1236 0.1104 0.1006 0.0856 0.0704 0.0737
free energy = -0.214781844461E+02 energy without entropy= -0.209226280447E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 22) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) : 0.7864480E-05 (-0.3240178E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5523089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3992
2.5994 1.2773 1.2773 0.7750 0.5593 0.3341 0.2276 0.2276 0.1609 0.1609
0.0189 0.0231 0.0231 0.0288 0.1335 0.1183 0.1087 0.1006 0.0856 0.0704
0.0737
free energy = -0.214781765816E+02 energy without entropy= -0.209238347988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 23) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) : 0.7899424E-05 (-0.1114454E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5523921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4047
2.6805 1.3082 1.3082 0.7105 0.7105 0.4267 0.2729 0.2467 0.1702 0.1702
0.0189 0.0231 0.0231 0.0288 0.1424 0.1236 0.0704 0.0737 0.0856 0.1112
0.1006 0.0978
free energy = -0.214781686822E+02 energy without entropy= -0.209241339891E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 24) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.9147466E-05 (-0.7926586E-05)
number of electron 63.9999992 magnetization
augmentation part -0.5523921 magnetization
free energy = -0.214781778296E+02 energy without entropy= -0.209237077544E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8064 2 -74.0127 3 -73.9765 4 -96.2070 5 -95.7064
6 -96.1341 7 -96.0942 8 -96.3546 9 -95.6664 10 -78.8830
11 -40.7648 12 -40.5063 13 -41.0731 14 -40.5940 15 -40.2684
16 -40.4342 17 -40.5658 18 -40.7019 19 -40.7555 20 -40.5827
21 -40.6671 22 -40.6220 23 -40.6616 24 -40.6567 25 -40.4830
26 -40.2553 27 -40.6632 28 -40.3893 29 -40.1123
E-fermi : -4.7835 XC(G=0): -3.4139 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6347 2.00000
2 -16.2684 2.00000
3 -16.2601 2.00000
4 -16.2164 2.00000
5 -12.5887 2.00000
6 -12.3536 2.00000
7 -11.7318 2.00000
8 -11.7181 2.00000
9 -11.6664 2.00000
10 -11.5938 2.00000
11 -7.2467 2.00000
12 -7.0062 2.00000
13 -5.3132 2.00116
14 -5.2651 2.00346
15 -5.2175 2.00889
16 -5.0979 2.04874
17 -5.0892 2.05275
18 -5.0713 2.06054
19 -5.0343 2.07066
20 -5.0018 2.06439
21 -4.9644 2.02431
22 -4.9409 1.97334
23 -4.9213 1.91203
24 -4.8945 1.79769
25 -4.8851 1.74914
26 -4.8677 1.64756
27 -4.8488 1.52152
28 -4.8370 1.43519
29 -4.8167 1.27644
30 -4.8085 1.21001
31 -4.8017 1.15314
32 -4.7932 1.08165
33 -4.7731 0.91212
34 -4.7616 0.81575
35 -4.7572 0.77986
36 -4.7411 0.64989
37 -4.7210 0.49832
38 -4.6970 0.33840
39 -4.6914 0.30489
40 -4.6707 0.19350
41 -4.6662 0.17208
42 -4.6586 0.13848
43 -4.6430 0.07865
44 -4.6301 0.03770
45 -4.6196 0.01030
46 -4.5994 -0.02957
47 -4.5874 -0.04598
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6346 2.00000
2 -16.2683 2.00000
3 -16.2601 2.00000
4 -16.2164 2.00000
5 -12.5887 2.00000
6 -12.3535 2.00000
7 -11.7318 2.00000
8 -11.7180 2.00000
9 -11.6664 2.00000
10 -11.5938 2.00000
11 -7.2467 2.00000
12 -7.0062 2.00000
13 -5.3448 2.00053
14 -5.2701 2.00311
15 -5.1493 2.02669
16 -5.1331 2.03303
17 -5.1185 2.03928
18 -5.0403 2.06992
19 -5.0334 2.07074
20 -4.9772 2.04307
21 -4.9517 1.99963
22 -4.9324 1.94876
23 -4.9242 1.92208
24 -4.9074 1.85717
25 -4.8783 1.71098
26 -4.8705 1.66487
27 -4.8440 1.48723
28 -4.8359 1.42736
29 -4.8197 1.30066
30 -4.8084 1.20874
31 -4.8005 1.14357
32 -4.7876 1.03463
33 -4.7707 0.89180
34 -4.7543 0.75596
35 -4.7503 0.72361
36 -4.7435 0.66921
37 -4.7277 0.54775
38 -4.7237 0.51821
39 -4.7061 0.39632
40 -4.6984 0.34679
41 -4.6677 0.17943
42 -4.6602 0.14547
43 -4.6303 0.03847
44 -4.6204 0.01210
45 -4.6171 0.00433
46 -4.6020 -0.02533
47 -4.5834 -0.05038
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6346 2.00000
2 -16.2683 2.00000
3 -16.2601 2.00000
4 -16.2164 2.00000
5 -12.5887 2.00000
6 -12.3535 2.00000
7 -11.7318 2.00000
8 -11.7181 2.00000
9 -11.6664 2.00000
10 -11.5938 2.00000
11 -7.2467 2.00000
12 -7.0061 2.00000
13 -5.3148 2.00112
14 -5.2519 2.00456
15 -5.1986 2.01244
16 -5.1642 2.02158
17 -5.0873 2.05358
18 -5.0664 2.06244
19 -5.0282 2.07092
20 -4.9841 2.05090
21 -4.9705 2.03395
22 -4.9384 1.96649
23 -4.9097 1.86696
24 -4.8902 1.77578
25 -4.8754 1.69382
26 -4.8674 1.64542
27 -4.8626 1.61460
28 -4.8333 1.40742
29 -4.8180 1.28692
30 -4.8067 1.19459
31 -4.7989 1.12957
32 -4.7806 0.97538
33 -4.7698 0.88449
34 -4.7587 0.79181
35 -4.7483 0.70692
36 -4.7300 0.56496
37 -4.7217 0.50396
38 -4.7160 0.46298
39 -4.7084 0.41162
40 -4.6775 0.22754
41 -4.6688 0.18467
42 -4.6505 0.10596
43 -4.6360 0.05548
44 -4.6208 0.01318
45 -4.6184 0.00742
46 -4.6102 -0.01041
47 -4.5847 -0.04894
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6345 2.00000
2 -16.2683 2.00000
3 -16.2601 2.00000
4 -16.2164 2.00000
5 -12.5887 2.00000
6 -12.3535 2.00000
7 -11.7318 2.00000
8 -11.7180 2.00000
9 -11.6664 2.00000
10 -11.5938 2.00000
11 -7.2467 2.00000
12 -7.0061 2.00000
13 -5.3343 2.00069
14 -5.2709 2.00305
15 -5.2031 2.01151
16 -5.1259 2.03605
17 -5.0630 2.06373
18 -5.0477 2.06843
19 -5.0397 2.07002
20 -4.9874 2.05407
21 -4.9598 2.01611
22 -4.9289 1.93786
23 -4.9168 1.89544
24 -4.8968 1.80883
25 -4.8728 1.67890
26 -4.8587 1.58950
27 -4.8495 1.52591
28 -4.8321 1.39850
29 -4.8203 1.30570
30 -4.8052 1.18235
31 -4.8036 1.16888
32 -4.7872 1.03123
33 -4.7783 0.95620
34 -4.7643 0.83819
35 -4.7547 0.75915
36 -4.7413 0.65178
37 -4.7256 0.53225
38 -4.7160 0.46339
39 -4.7045 0.38581
40 -4.6950 0.32641
41 -4.6810 0.24603
42 -4.6576 0.13448
43 -4.6425 0.07677
44 -4.6350 0.05217
45 -4.6233 0.01937
46 -4.5870 -0.04642
47 -4.5637 -0.06519
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.472 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.694 -0.321 -0.011 -0.007 0.017 0.001 0.001 -0.003
-0.321 0.041 0.010 0.004 -0.010 -0.000 -0.000 0.001
-0.011 0.010 1.020 0.028 0.012 -0.002 -0.001 -0.000
-0.007 0.004 0.028 1.000 -0.010 -0.001 -0.002 0.000
0.017 -0.010 0.012 -0.010 1.028 -0.000 0.000 -0.002
0.001 -0.000 -0.002 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.001 -0.000 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -243.54978 -174.48820 -343.09578 -37.32392 -11.55528 0.58421
Hartree 322.93844 403.51854 262.93875 -27.01409 -11.58790 10.76889
E(xc) -193.31909 -193.23426 -193.38098 0.01074 -0.07107 -0.04109
Local -714.59866 -862.43844 -541.12470 67.79811 23.22185 -3.03078
n-local 173.76360 167.81687 163.64216 -1.21895 0.43607 -3.79481
augment -34.92753 -33.57863 -32.35973 0.25007 -0.04995 0.99443
Kinetic 667.43960 668.73904 663.94226 -2.86142 0.89961 -4.62812
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7841331 -18.1957923 -13.9687310 -0.3594675 1.2933333 0.8527409
in kB -12.4496100 -13.4967065 -10.3612890 -0.2666346 0.9593284 0.6325195
external PRESSURE = -12.1025351 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.113E+02 -.152E+01 -.430E+01 -.114E+02 0.179E+01 0.434E+01 0.721E-01 -.316E+00 -.112E-01 -.367E-02 -.259E-02 -.508E-02
0.106E+02 -.140E+01 -.400E+01 -.108E+02 0.163E+01 0.374E+01 0.201E+00 -.259E+00 0.357E+00 -.145E-01 0.603E-02 0.233E-02
-.301E+02 -.813E+01 -.102E+01 0.301E+02 0.844E+01 0.853E+00 -.218E-01 -.310E+00 0.189E+00 0.168E-02 -.301E-02 0.243E-02
0.165E+00 0.527E+01 0.420E-01 -.308E+00 -.513E+01 0.307E+00 0.100E+00 -.137E+00 -.449E+00 0.579E-03 0.281E-02 0.825E-02
0.365E+01 0.166E+02 -.465E+01 -.648E+01 -.185E+02 0.613E+01 0.280E+01 0.185E+01 -.151E+01 0.863E-02 0.339E-02 -.462E-02
-.665E+01 -.193E+01 -.460E+01 0.676E+01 0.192E+01 0.437E+01 -.521E-01 0.724E-02 0.293E+00 -.150E-02 0.702E-02 -.363E-02
-.736E+01 0.398E+01 0.250E+00 0.753E+01 -.424E+01 0.154E+00 -.190E+00 0.326E+00 -.545E+00 -.355E-02 -.775E-02 0.943E-02
0.360E+01 0.304E+01 0.820E+00 -.358E+01 -.286E+01 -.806E+00 0.686E-02 -.236E+00 -.317E-01 -.160E-03 -.264E-02 0.240E-02
0.309E+02 -.154E+02 0.318E+01 -.336E+02 0.170E+02 -.214E+01 0.273E+01 -.160E+01 -.987E+00 -.783E-03 -.218E-02 -.633E-02
0.147E+01 0.780E+01 0.479E+01 -.108E+01 -.755E+01 -.459E+01 -.436E+00 -.249E+00 -.165E+00 0.166E-01 0.420E-02 -.151E-01
-.834E+01 0.545E+01 0.845E+01 0.106E+02 -.728E+01 -.916E+01 -.228E+01 0.185E+01 0.699E+00 0.301E-03 -.310E-03 -.311E-02
-.288E+01 -.103E+01 0.143E+01 0.285E+01 0.104E+01 -.142E+01 -.141E-01 0.205E-01 -.184E-01 -.709E-03 0.719E-03 -.117E-02
-.195E+02 -.344E+01 0.545E+01 0.220E+02 0.458E+01 -.623E+01 -.256E+01 -.114E+01 0.787E+00 0.985E-03 0.633E-03 -.477E-03
0.184E+01 0.127E+00 -.920E+00 -.178E+01 -.183E+00 0.101E+01 -.140E-01 0.112E-01 -.118E-01 0.331E-02 -.558E-02 -.175E-02
-.160E+01 -.180E+01 0.110E+01 0.156E+01 0.188E+01 -.117E+01 0.146E-01 0.447E-01 0.548E-01 -.156E-02 0.537E-04 0.184E-02
-.510E+01 -.429E+01 0.140E+01 0.508E+01 0.423E+01 -.140E+01 -.266E-01 0.103E+00 -.157E-01 -.305E-03 -.136E-02 -.108E-02
-.254E+01 -.141E+01 -.296E+01 0.255E+01 0.138E+01 0.296E+01 0.957E-03 -.187E-02 0.414E-01 0.622E-03 -.190E-02 0.228E-03
0.208E+01 -.590E+00 -.215E+01 -.207E+01 0.547E+00 0.214E+01 -.167E-01 0.264E-01 -.700E-02 0.216E-02 -.113E-02 -.186E-03
0.629E+01 0.605E+00 0.222E+00 -.624E+01 -.649E+00 -.204E+00 -.112E-01 0.189E-01 -.183E-01 0.263E-03 0.237E-02 0.160E-02
0.281E+01 -.612E-01 -.185E+01 -.286E+01 0.999E-01 0.179E+01 -.219E-01 -.271E-01 0.596E-02 -.736E-03 0.173E-02 0.177E-02
-.792E+00 -.635E+00 0.719E+00 0.785E+00 0.678E+00 -.719E+00 -.656E-02 -.261E-01 0.328E-02 -.957E-03 0.137E-02 0.279E-02
0.184E+01 -.620E+00 0.119E+01 -.184E+01 0.522E+00 -.119E+01 0.450E-02 -.294E-02 -.833E-02 0.108E-02 -.732E-03 0.127E-04
0.158E+01 -.151E+01 -.315E+01 -.161E+01 0.149E+01 0.307E+01 0.294E-01 0.405E-01 0.757E-02 -.288E-02 -.117E-02 0.362E-02
0.326E+01 0.611E+00 -.231E+01 -.317E+01 -.604E+00 0.220E+01 -.273E-01 -.397E-01 0.450E-02 0.460E-03 0.387E-02 -.343E-02
0.523E+01 0.293E+00 0.748E+00 -.516E+01 -.349E+00 -.691E+00 0.141E-01 0.321E-01 -.538E-01 0.258E-03 -.436E-03 0.197E-02
-.126E+01 0.743E+00 -.637E+00 0.136E+01 -.777E+00 0.715E+00 0.814E-02 0.877E-01 0.116E-01 0.834E-03 -.221E-02 0.137E-02
-.179E+01 -.132E+01 -.265E+01 0.174E+01 0.141E+01 0.261E+01 -.174E-01 -.385E-01 0.315E-01 0.166E-02 0.520E-03 -.151E-03
0.495E+01 -.911E+00 0.381E+01 -.491E+01 0.968E+00 -.379E+01 0.190E-01 -.395E-01 0.306E-01 0.189E-02 -.319E-02 -.421E-02
-.398E+01 0.152E+01 0.290E+01 0.403E+01 -.152E+01 -.288E+01 -.318E-01 -.355E-01 0.456E-02 -.272E-02 -.599E-04 0.216E-02
-----------------------------------------------------------------------------------------------
-.272E+00 0.190E-01 0.132E+01 0.355E-14 0.180E-13 0.977E-14 0.271E+00 -.368E-01 -.131E+01 0.733E-02 -.154E-02 -.810E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.38121 12.30364 6.12522 -0.015889 -0.046643 0.024427
14.52007 7.08102 9.90848 0.018327 -0.022338 0.097605
6.60148 5.37430 5.21359 -0.057776 -0.004590 0.026674
1.84208 3.42973 11.34635 -0.042658 0.009189 -0.091179
4.27044 1.08824 5.26768 -0.024369 0.008004 -0.035569
7.76632 2.89093 10.66373 0.057506 -0.002227 0.063027
4.70183 -0.74271 11.58412 -0.027715 0.051496 -0.132370
10.16242 0.01020 6.64852 0.024643 -0.060975 -0.015195
0.03680 8.49013 3.84515 0.027532 -0.029192 0.052072
2.75579 5.43367 4.32020 -0.035430 0.002905 0.019162
1.20135 7.55545 3.46192 0.004431 0.027750 -0.007111
7.97478 7.90993 1.73031 -0.042869 0.029954 -0.011903
5.63424 1.68289 4.85515 -0.064626 0.003400 -0.001994
12.00269 12.29812 11.75034 0.050395 -0.049825 0.072823
1.71943 8.63891 0.32874 -0.028113 0.132765 -0.012945
4.53223 8.76271 4.03243 -0.045203 0.035876 -0.010049
3.70498 7.27860 8.41362 0.008715 -0.030402 0.037517
10.47490 8.88973 10.52343 -0.006796 -0.016792 -0.015235
14.32464 4.25346 5.35559 0.033198 -0.021812 0.001740
13.05348 2.83468 8.52639 -0.075679 0.013956 -0.053703
10.51846 5.01466 6.14233 -0.014525 0.019141 0.006067
11.91547 3.03792 2.41255 0.002270 -0.100185 -0.008194
-0.10773 10.98073 9.73414 -0.009708 0.018538 -0.062250
11.40776 5.16611 10.64529 0.067333 -0.028057 -0.107783
12.52821 8.14129 6.89844 0.084959 -0.024341 0.005029
7.06409 9.91185 8.38433 0.109816 0.052579 0.090825
7.67793 6.82584 8.91304 -0.066329 0.051140 -0.011338
12.76048 -0.77254 3.14435 0.058626 0.015178 0.050789
8.05354 1.71940 3.10151 0.009936 -0.034494 0.029064
-----------------------------------------------------------------------------------
total drift: 0.005984 -0.019335 0.001362
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.4781778296 eV
energy without entropy= -20.9237077544 energy(sigma->0) = -21.29335447
d Force =-0.1815579E+00[-0.148E+00,-0.216E+00] d Energy =-0.1824577E+00 0.900E-03
d Force = 0.6677161E+01[ 0.596E+01, 0.739E+01] d Ewald = 0.6678255E+01-0.109E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.967E-02 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 163.7551
eigenvalue spectrum of G is873.7791358.2156 93.5548 51.8865 51.8865 28.2657 6.7013 6.7013 2.8056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2400733E-01 (-0.2403906E+01)
number of electron 63.9999942 magnetization
augmentation part -0.5470851 magnetization
free energy = -0.215021760094E+02 energy without entropy= -0.209600833254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.2636766E+00 (-0.1071825E+00)
number of electron 63.9999957 magnetization
augmentation part -0.5743706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0271
0.0271
free energy = -0.217658525734E+02 energy without entropy= -0.212715692963E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.2107549E+00 (-0.6426567E-01)
number of electron 63.9999939 magnetization
augmentation part -0.5217129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0788
0.1377 0.0200
free energy = -0.215550976511E+02 energy without entropy= -0.210264116395E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.6711221E-01 (-0.3607850E-01)
number of electron 63.9999943 magnetization
augmentation part -0.6066919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1029
0.2652 0.0254 0.0182
free energy = -0.216222098604E+02 energy without entropy= -0.211027110188E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.5437077E-01 (-0.2932779E-01)
number of electron 63.9999941 magnetization
augmentation part -0.5940694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1430
0.4644 0.0673 0.0224 0.0178
free energy = -0.215678390888E+02 energy without entropy= -0.210361599345E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4576854E-01 (-0.2639098E-01)
number of electron 63.9999947 magnetization
augmentation part -0.4136593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1444
0.5705 0.0863 0.0262 0.0218 0.0175
free energy = -0.216136076301E+02 energy without entropy= -0.211121409100E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) : 0.5162673E-01 (-0.2330292E-01)
number of electron 63.9999938 magnetization
augmentation part -0.4640170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1303
0.5844 0.0954 0.0395 0.0176 0.0239 0.0208
free energy = -0.215619809001E+02 energy without entropy= -0.210504195106E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.1750858E-02 (-0.7874579E-02)
number of electron 63.9999947 magnetization
augmentation part -0.6468530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1341
0.6007 0.1671 0.0820 0.0297 0.0223 0.0175 0.0193
free energy = -0.215602300424E+02 energy without entropy= -0.209851998254E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.5089468E-02 (-0.3773871E-02)
number of electron 63.9999942 magnetization
augmentation part -0.5373755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1523
0.4660 0.4660 0.1191 0.0789 0.0291 0.0224 0.0176 0.0192
free energy = -0.215551405744E+02 energy without entropy= -0.210102808738E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2605138E-02 (-0.1238552E-02)
number of electron 63.9999942 magnetization
augmentation part -0.5450869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2112
0.7372 0.7372 0.1586 0.1021 0.0770 0.0291 0.0224 0.0176 0.0192
free energy = -0.215577457127E+02 energy without entropy= -0.210110197242E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 11) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) : 0.5731343E-03 (-0.8087070E-03)
number of electron 63.9999942 magnetization
augmentation part -0.5440673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2531
0.9623 0.9623 0.1975 0.1466 0.0974 0.0769 0.0291 0.0224 0.0176 0.0192
free energy = -0.215571725784E+02 energy without entropy= -0.210119404880E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3859153E-03 (-0.6278621E-03)
number of electron 63.9999942 magnetization
augmentation part -0.5523703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2822
1.1457 1.1457 0.2887 0.1643 0.1073 0.0881 0.0763 0.0291 0.0224 0.0176
0.0192
free energy = -0.215567866631E+02 energy without entropy= -0.210082755292E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 13) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1168691E-03 (-0.4220953E-03)
number of electron 63.9999942 magnetization
augmentation part -0.5499829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3165
1.7104 1.0278 0.4152 0.1792 0.1310 0.0979 0.0291 0.0224 0.0176 0.0192
0.0769 0.0711
free energy = -0.215569035322E+02 energy without entropy= -0.210106421549E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2145986E-03 (-0.2220929E-03)
number of electron 63.9999942 magnetization
augmentation part -0.5537083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3281
1.9930 0.9599 0.4703 0.2207 0.1622 0.1274 0.0291 0.0176 0.0224 0.0192
0.0966 0.0767 0.0696
free energy = -0.215566889336E+02 energy without entropy= -0.210066080154E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 15) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.7290576E-04 (-0.1473406E-03)
number of electron 63.9999942 magnetization
augmentation part -0.5525014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3290
2.0752 0.9374 0.4836 0.3466 0.1690 0.1483 0.0291 0.0224 0.0176 0.0192
0.1156 0.0964 0.0768 0.0691
free energy = -0.215567618393E+02 energy without entropy= -0.210091539916E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4621703E-05 (-0.8712480E-04)
number of electron 63.9999942 magnetization
augmentation part -0.5533803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3403
2.1682 0.8672 0.6073 0.5448 0.1936 0.1692 0.0176 0.0192 0.0224 0.0291
0.1225 0.1023 0.0950 0.0768 0.0690
free energy = -0.215567572176E+02 energy without entropy= -0.210074452047E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1141491E-04 (-0.7250836E-04)
number of electron 63.9999942 magnetization
augmentation part -0.5523123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3559
2.2736 0.8985 0.8985 0.5261 0.2340 0.1695 0.1441 0.1247 0.0291 0.0176
0.0192 0.0224 0.0976 0.0931 0.0768 0.0690
free energy = -0.215567686325E+02 energy without entropy= -0.210085329918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) : 0.2860047E-04 (-0.3261950E-04)
number of electron 63.9999942 magnetization
augmentation part -0.5538504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3489
2.2942 0.9344 0.9344 0.5254 0.2467 0.1676 0.1676 0.0176 0.0192 0.0224
0.0291 0.1309 0.1105 0.0768 0.0689 0.0970 0.0880
free energy = -0.215567400321E+02 energy without entropy= -0.210073626096E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) : 0.1795426E-04 (-0.1167440E-04)
number of electron 63.9999942 magnetization
augmentation part -0.5528721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3650
2.3522 1.0118 1.0118 0.4900 0.4900 0.2537 0.1668 0.1569 0.0291 0.0224
0.0176 0.0192 0.1244 0.0689 0.0768 0.0986 0.0939 0.0855
free energy = -0.215567220778E+02 energy without entropy= -0.210081057023E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9880979E-05 (-0.7406217E-05)
number of electron 63.9999942 magnetization
augmentation part -0.5528721 magnetization
free energy = -0.215567319588E+02 energy without entropy= -0.210076672980E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8083 2 -74.0174 3 -73.9799 4 -96.2098 5 -95.7109
6 -96.1393 7 -96.0885 8 -96.3599 9 -95.6517 10 -78.8850
11 -40.7714 12 -40.5098 13 -41.0884 14 -40.5912 15 -40.2701
16 -40.4373 17 -40.5626 18 -40.7100 19 -40.7647 20 -40.5831
21 -40.6624 22 -40.6239 23 -40.6735 24 -40.6629 25 -40.4807
26 -40.2432 27 -40.6659 28 -40.3957 29 -40.1141
E-fermi : -4.7847 XC(G=0): -3.4124 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6367 2.00000
2 -16.2707 2.00000
3 -16.2620 2.00000
4 -16.2172 2.00000
5 -12.5993 2.00000
6 -12.3492 2.00000
7 -11.7319 2.00000
8 -11.7176 2.00000
9 -11.6683 2.00000
10 -11.5900 2.00000
11 -7.2521 2.00000
12 -7.0006 2.00000
13 -5.3143 2.00117
14 -5.2700 2.00320
15 -5.2250 2.00791
16 -5.1013 2.04773
17 -5.0992 2.04868
18 -5.0782 2.05817
19 -5.0324 2.07086
20 -5.0049 2.06536
21 -4.9669 2.02642
22 -4.9433 1.97624
23 -4.9242 1.91791
24 -4.9008 1.82180
25 -4.8853 1.74341
26 -4.8690 1.64750
27 -4.8493 1.51595
28 -4.8361 1.41910
29 -4.8184 1.28042
30 -4.8089 1.20273
31 -4.8036 1.15902
32 -4.7935 1.07389
33 -4.7734 0.90455
34 -4.7621 0.81003
35 -4.7578 0.77395
36 -4.7420 0.64725
37 -4.7229 0.50336
38 -4.6961 0.32528
39 -4.6906 0.29298
40 -4.6710 0.18892
41 -4.6692 0.18040
42 -4.6583 0.13205
43 -4.6429 0.07385
44 -4.6304 0.03501
45 -4.6213 0.01132
46 -4.6022 -0.02713
47 -4.5888 -0.04582
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6365 2.00000
2 -16.2707 2.00000
3 -16.2620 2.00000
4 -16.2172 2.00000
5 -12.5993 2.00000
6 -12.3492 2.00000
7 -11.7319 2.00000
8 -11.7175 2.00000
9 -11.6683 2.00000
10 -11.5901 2.00000
11 -7.2521 2.00000
12 -7.0006 2.00000
13 -5.3495 2.00048
14 -5.2737 2.00296
15 -5.1581 2.02398
16 -5.1339 2.03320
17 -5.1247 2.03711
18 -5.0435 2.06959
19 -5.0336 2.07080
20 -4.9802 2.04520
21 -4.9560 2.00611
22 -4.9353 1.95386
23 -4.9247 1.91956
24 -4.9124 1.87291
25 -4.8802 1.71469
26 -4.8709 1.65947
27 -4.8469 1.49921
28 -4.8370 1.42559
29 -4.8227 1.31465
30 -4.8110 1.22034
31 -4.8021 1.14660
32 -4.7890 1.03569
33 -4.7714 0.88695
34 -4.7556 0.75595
35 -4.7512 0.72051
36 -4.7441 0.66392
37 -4.7277 0.53841
38 -4.7246 0.51539
39 -4.7108 0.41920
40 -4.6972 0.33188
41 -4.6679 0.17430
42 -4.6611 0.14385
43 -4.6304 0.03499
44 -4.6227 0.01475
45 -4.6180 0.00370
46 -4.6028 -0.02604
47 -4.5839 -0.05115
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6365 2.00000
2 -16.2707 2.00000
3 -16.2620 2.00000
4 -16.2172 2.00000
5 -12.5993 2.00000
6 -12.3492 2.00000
7 -11.7319 2.00000
8 -11.7176 2.00000
9 -11.6683 2.00000
10 -11.5900 2.00000
11 -7.2521 2.00000
12 -7.0005 2.00000
13 -5.3167 2.00110
14 -5.2582 2.00411
15 -5.2089 2.01061
16 -5.1642 2.02197
17 -5.0913 2.05236
18 -5.0711 2.06113
19 -5.0320 2.07087
20 -4.9864 2.05191
21 -4.9733 2.03621
22 -4.9394 1.96590
23 -4.9163 1.88864
24 -4.8937 1.78736
25 -4.8756 1.68762
26 -4.8680 1.64162
27 -4.8645 1.61900
28 -4.8340 1.40304
29 -4.8197 1.29050
30 -4.8065 1.18299
31 -4.8005 1.13285
32 -4.7827 0.98264
33 -4.7690 0.86744
34 -4.7582 0.77769
35 -4.7501 0.71134
36 -4.7314 0.56617
37 -4.7226 0.50146
38 -4.7191 0.47632
39 -4.7086 0.40463
40 -4.6772 0.21995
41 -4.6683 0.17643
42 -4.6492 0.09628
43 -4.6400 0.06421
44 -4.6213 0.01137
45 -4.6160 -0.00076
46 -4.6096 -0.01388
47 -4.5894 -0.04507
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6364 2.00000
2 -16.2707 2.00000
3 -16.2620 2.00000
4 -16.2172 2.00000
5 -12.5993 2.00000
6 -12.3491 2.00000
7 -11.7318 2.00000
8 -11.7175 2.00000
9 -11.6683 2.00000
10 -11.5901 2.00000
11 -7.2521 2.00000
12 -7.0005 2.00000
13 -5.3379 2.00065
14 -5.2783 2.00267
15 -5.2086 2.01068
16 -5.1255 2.03677
17 -5.0698 2.06161
18 -5.0506 2.06801
19 -5.0400 2.07015
20 -4.9886 2.05399
21 -4.9643 2.02206
22 -4.9300 1.93758
23 -4.9228 1.91291
24 -4.9003 1.81977
25 -4.8741 1.67879
26 -4.8617 1.60092
27 -4.8521 1.53553
28 -4.8343 1.40566
29 -4.8224 1.31225
30 -4.8068 1.18519
31 -4.8044 1.16525
32 -4.7896 1.04117
33 -4.7782 0.94432
34 -4.7654 0.83737
35 -4.7539 0.74268
36 -4.7434 0.65827
37 -4.7280 0.54037
38 -4.7166 0.45892
39 -4.7055 0.38402
40 -4.6957 0.32311
41 -4.6827 0.24874
42 -4.6580 0.13067
43 -4.6435 0.07609
44 -4.6351 0.04887
45 -4.6248 0.01995
46 -4.5882 -0.04648
47 -4.5618 -0.06662
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.183 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.183 -0.001 0.006 -13.472 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466
total augmentation occupancy for first ion, spin component: 1
2.693 -0.321 -0.013 -0.007 0.017 0.001 0.001 -0.003
-0.321 0.041 0.012 0.003 -0.010 -0.000 -0.000 0.001
-0.013 0.012 1.019 0.028 0.012 -0.002 -0.001 -0.000
-0.007 0.003 0.028 1.000 -0.010 -0.001 -0.002 0.000
0.017 -0.010 0.012 -0.010 1.027 -0.000 0.000 -0.002
0.001 -0.000 -0.002 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.001 -0.000 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -245.14401 -170.74540 -342.72594 -37.37579 -12.05051 -0.01884
Hartree 321.06470 406.99032 263.54049 -27.21766 -11.95953 10.42936
E(xc) -193.31586 -193.23304 -193.38450 0.00907 -0.07218 -0.04238
Local -711.22524 -869.76382 -541.91151 68.16193 24.10306 -2.05923
n-local 173.80076 167.81928 163.58011 -1.24969 0.39699 -3.79209
augment -34.94568 -33.59045 -32.34510 0.25904 -0.03913 0.99270
Kinetic 667.28779 668.73692 663.74810 -2.92550 0.95942 -4.61195
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0082645 -18.3169062 -14.0290529 -0.3385901 1.3381105 0.8975687
in kB -12.6158592 -13.5865426 -10.4060326 -0.2511488 0.9925418 0.6657705
external PRESSURE = -12.2028115 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+02 -.184E+01 -.412E+01 -.113E+02 0.213E+01 0.413E+01 0.596E-01 -.342E+00 -.188E-02 -.326E-02 -.177E-02 0.113E-01
0.107E+02 -.107E+01 -.432E+01 -.109E+02 0.127E+01 0.408E+01 0.191E+00 -.221E+00 0.321E+00 0.119E-01 0.181E-01 0.130E-02
-.302E+02 -.800E+01 -.809E+00 0.302E+02 0.831E+01 0.650E+00 -.154E-01 -.297E+00 0.199E+00 -.120E-01 -.589E-02 -.107E-01
0.686E-01 0.492E+01 -.722E+00 -.219E+00 -.472E+01 0.114E+01 0.129E+00 -.210E+00 -.516E+00 -.978E-02 -.217E-02 -.593E-02
0.321E+01 0.165E+02 -.424E+01 -.602E+01 -.184E+02 0.574E+01 0.276E+01 0.186E+01 -.151E+01 -.209E-02 0.371E-02 -.512E-02
-.668E+01 -.195E+01 -.488E+01 0.677E+01 0.194E+01 0.465E+01 -.461E-01 0.173E-01 0.270E+00 0.822E-02 -.610E-02 0.127E-01
-.763E+01 0.401E+01 -.232E+00 0.787E+01 -.431E+01 0.693E+00 -.279E+00 0.370E+00 -.589E+00 -.930E-02 0.265E-03 -.315E-02
0.422E+01 0.292E+01 0.940E+00 -.421E+01 -.272E+01 -.960E+00 -.328E-02 -.282E+00 0.407E-01 0.906E-02 0.376E-02 -.877E-02
0.310E+02 -.152E+02 0.344E+01 -.337E+02 0.167E+02 -.243E+01 0.272E+01 -.150E+01 -.952E+00 0.230E-02 -.583E-02 0.168E-02
0.136E+01 0.821E+01 0.522E+01 -.906E+00 -.797E+01 -.507E+01 -.473E+00 -.231E+00 -.139E+00 -.295E-01 -.331E-02 0.136E-01
-.852E+01 0.539E+01 0.856E+01 0.109E+02 -.723E+01 -.928E+01 -.230E+01 0.185E+01 0.701E+00 0.100E-02 -.258E-02 0.237E-02
-.286E+01 -.105E+01 0.145E+01 0.283E+01 0.106E+01 -.144E+01 -.137E-01 0.194E-01 -.176E-01 0.117E-02 -.146E-03 0.128E-02
-.195E+02 -.357E+01 0.563E+01 0.220E+02 0.474E+01 -.643E+01 -.256E+01 -.116E+01 0.796E+00 0.212E-02 0.367E-03 -.427E-02
0.199E+01 0.370E-01 -.964E+00 -.192E+01 -.103E+00 0.105E+01 -.123E-01 0.114E-01 -.115E-01 0.552E-03 0.133E-02 0.601E-03
-.162E+01 -.172E+01 0.978E+00 0.158E+01 0.181E+01 -.105E+01 0.161E-01 0.466E-01 0.551E-01 -.810E-03 0.332E-03 -.101E-02
-.521E+01 -.430E+01 0.151E+01 0.519E+01 0.423E+01 -.150E+01 -.267E-01 0.103E+00 -.145E-01 -.209E-02 -.105E-02 0.264E-03
-.262E+01 -.141E+01 -.300E+01 0.264E+01 0.138E+01 0.300E+01 0.131E-02 -.532E-02 0.429E-01 -.286E-02 0.175E-02 -.129E-02
0.216E+01 -.575E+00 -.223E+01 -.216E+01 0.522E+00 0.221E+01 -.164E-01 0.254E-01 -.729E-02 0.249E-02 0.211E-02 0.140E-02
0.636E+01 0.584E+00 0.283E+00 -.631E+01 -.628E+00 -.261E+00 -.110E-01 0.167E-01 -.170E-01 0.835E-03 0.194E-03 -.769E-03
0.290E+01 -.163E+00 -.187E+01 -.295E+01 0.207E+00 0.180E+01 -.211E-01 -.274E-01 0.621E-02 0.129E-02 -.170E-02 -.104E-02
-.813E+00 -.696E+00 0.757E+00 0.790E+00 0.724E+00 -.754E+00 -.826E-02 -.291E-01 0.362E-02 0.292E-02 -.809E-03 -.260E-02
0.191E+01 -.678E+00 0.130E+01 -.191E+01 0.582E+00 -.129E+01 0.418E-02 -.309E-02 -.621E-02 -.152E-02 -.114E-02 0.361E-03
0.163E+01 -.161E+01 -.321E+01 -.166E+01 0.157E+01 0.314E+01 0.293E-01 0.397E-01 0.686E-02 -.219E-03 0.861E-03 0.221E-03
0.335E+01 0.675E+00 -.233E+01 -.326E+01 -.656E+00 0.222E+01 -.275E-01 -.392E-01 0.473E-02 0.180E-02 -.197E-02 0.153E-02
0.539E+01 0.455E+00 0.766E+00 -.531E+01 -.492E+00 -.702E+00 0.153E-01 0.350E-01 -.546E-01 0.927E-03 -.664E-03 -.118E-02
-.124E+01 0.858E+00 -.663E+00 0.135E+01 -.871E+00 0.730E+00 0.849E-02 0.915E-01 0.839E-02 -.211E-02 -.459E-04 -.940E-03
-.180E+01 -.132E+01 -.269E+01 0.176E+01 0.140E+01 0.264E+01 -.165E-01 -.393E-01 0.319E-01 -.172E-03 0.127E-03 -.319E-03
0.510E+01 -.989E+00 0.389E+01 -.504E+01 0.104E+01 -.387E+01 0.208E-01 -.408E-01 0.292E-01 -.192E-02 0.162E-02 -.575E-03
-.386E+01 0.151E+01 0.287E+01 0.391E+01 -.150E+01 -.284E+01 -.304E-01 -.345E-01 0.414E-02 0.135E-02 -.109E-03 -.896E-03
-----------------------------------------------------------------------------------------------
-.767E-01 -.373E-01 0.132E+01 -.666E-14 0.488E-14 0.444E-15 0.958E-01 0.289E-01 -.132E+01 -.295E-01 -.773E-03 0.131E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.37760 12.27792 6.14015 -0.018898 -0.057109 0.026741
14.52785 7.10998 9.92165 0.013934 -0.001301 0.083384
6.57913 5.38220 5.22922 -0.054775 0.001445 0.029541
1.82227 3.41881 11.27873 -0.031619 -0.011829 -0.106852
4.25013 1.08447 5.27016 -0.050605 -0.005335 -0.019812
7.78928 2.89016 10.66697 0.051250 0.002679 0.053378
4.64367 -0.70171 11.52205 -0.049051 0.071028 -0.131384
10.19130 -0.00621 6.66263 0.017649 -0.075345 0.011057
0.03873 8.49855 3.85252 -0.019101 0.005516 0.068568
2.73169 5.43833 4.33356 -0.047610 0.006084 0.025616
1.20638 7.57136 3.47021 0.036483 0.006664 -0.015779
7.95351 7.91462 1.73888 -0.041815 0.024069 -0.005543
5.60752 1.68615 4.85353 -0.044095 0.011689 -0.011123
12.03857 12.26370 11.75745 0.055093 -0.052575 0.072767
1.69984 8.69261 0.33894 -0.020233 0.137489 -0.017679
4.52207 8.76245 4.03400 -0.042551 0.033063 -0.004842
3.71338 7.24090 8.43545 0.012287 -0.040809 0.040159
10.46340 8.86172 10.50442 -0.008233 -0.025220 -0.022168
14.33294 4.23031 5.35686 0.039021 -0.026307 0.004107
13.05289 2.83902 8.49873 -0.071165 0.015674 -0.058806
10.49857 4.98550 6.13909 -0.028056 -0.002035 0.003282
11.92105 3.00828 2.45191 0.003034 -0.100605 0.006800
-0.10346 10.95735 9.71793 -0.007414 0.007194 -0.063970
11.42634 5.17369 10.61038 0.065546 -0.021900 -0.107875
12.57218 8.16862 6.90695 0.099470 -0.001855 0.007400
7.10240 9.95967 8.40890 0.115278 0.079213 0.074520
7.65587 6.83946 8.91103 -0.062075 0.040046 -0.009837
12.79338 -0.77018 3.15246 0.070253 0.011062 0.043091
8.07089 1.71117 3.11217 0.017999 -0.030689 0.025261
-----------------------------------------------------------------------------------
total drift: -0.010503 -0.009179 0.004934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.5567319588 eV
energy without entropy= -21.0076672980 energy(sigma->0) = -21.37371041
d Force = 0.7829038E-01[ 0.835E-01, 0.731E-01] d Energy = 0.7855413E-01-0.264E-03
d Force =-0.2518403E+01[-0.264E+01,-0.240E+01] d Ewald =-0.2518415E+01 0.125E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.102E-01 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 171.1277
eigenvalue spectrum of G is874.8537361.1442224.2804 84.5627 84.5627 37.5189 28.6548 6.3000 6.3000 3.0993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.4776709E-01 (-0.4819739E+00)
number of electron 63.9999954 magnetization
augmentation part -0.5566697 magnetization
free energy = -0.215089549904E+02 energy without entropy= -0.209576995391E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1411582E+00 (-0.4633854E-01)
number of electron 63.9999947 magnetization
augmentation part -0.4177926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0232
0.0232
free energy = -0.216501132074E+02 energy without entropy= -0.212139448871E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 535
total energy-change (2. order) : 0.1373610E+00 (-0.3673320E-01)
number of electron 63.9999956 magnetization
augmentation part -0.5167999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0480
0.0764 0.0197
free energy = -0.215127522206E+02 energy without entropy= -0.209703787753E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1979456E-01 (-0.9554120E-02)
number of electron 63.9999953 magnetization
augmentation part -0.6334786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0769
0.1875 0.0249 0.0182
free energy = -0.215325467834E+02 energy without entropy= -0.209760294480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1159643E-01 (-0.7961876E-02)
number of electron 63.9999954 magnetization
augmentation part -0.5978756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0846
0.2591 0.0393 0.0179 0.0221
free energy = -0.215209503517E+02 energy without entropy= -0.209654167905E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2263085E-02 (-0.4760957E-02)
number of electron 63.9999953 magnetization
augmentation part -0.4778338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1228
0.4540 0.0934 0.0284 0.0208 0.0177
free energy = -0.215232134364E+02 energy without entropy= -0.209984518533E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2228156E-02 (-0.4396555E-02)
number of electron 63.9999959 magnetization
augmentation part -0.5775989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1214
0.5274 0.1077 0.0323 0.0234 0.0177 0.0196
free energy = -0.215254415921E+02 energy without entropy= -0.209593953500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) : 0.6771800E-02 (-0.4213216E-02)
number of electron 63.9999952 magnetization
augmentation part -0.5610990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1352
0.6228 0.1566 0.0793 0.0296 0.0217 0.0175 0.0190
free energy = -0.215186697918E+02 energy without entropy= -0.209693259569E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.7047096E-03 (-0.1229610E-02)
number of electron 63.9999954 magnetization
augmentation part -0.5499032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1508
0.5109 0.4008 0.1283 0.0790 0.0295 0.0217 0.0176 0.0189
free energy = -0.215179650822E+02 energy without entropy= -0.209689929716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6472877E-03 (-0.3744137E-03)
number of electron 63.9999954 magnetization
augmentation part -0.5522165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2084
0.7285 0.7285 0.1463 0.1065 0.0779 0.0295 0.0217 0.0176 0.0189
free energy = -0.215186123699E+02 energy without entropy= -0.209701030902E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2926091E-03 (-0.3178917E-03)
number of electron 63.9999954 magnetization
augmentation part -0.5526182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2682
1.0675 1.0675 0.1774 0.1262 0.0816 0.0743 0.0295 0.0217 0.0176 0.0189
free energy = -0.215189049790E+02 energy without entropy= -0.209687334553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 12) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.4925685E-03 (-0.2144522E-03)
number of electron 63.9999954 magnetization
augmentation part -0.5512512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2930
1.3372 1.1327 0.2306 0.1612 0.1212 0.0801 0.0721 0.0295 0.0217 0.0176
0.0189
free energy = -0.215184124106E+02 energy without entropy= -0.209687294297E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2471410E-04 (-0.1113022E-03)
number of electron 63.9999954 magnetization
augmentation part -0.5508520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3142
1.7684 1.0012 0.3633 0.1731 0.1233 0.1031 0.0793 0.0716 0.0295 0.0217
0.0176 0.0189
free energy = -0.215184371247E+02 energy without entropy= -0.209704556270E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2760519E-04 (-0.7740322E-04)
number of electron 63.9999954 magnetization
augmentation part -0.5549719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3224
2.0216 0.9494 0.4670 0.1813 0.1355 0.1202 0.0295 0.0217 0.0176 0.0189
0.0827 0.0760 0.0702
free energy = -0.215184647299E+02 energy without entropy= -0.209672227899E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.5528743E-04 (-0.4276234E-04)
number of electron 63.9999954 magnetization
augmentation part -0.5530074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3244
2.1059 0.9220 0.5464 0.2422 0.1646 0.1336 0.1121 0.0295 0.0176 0.0189
0.0217 0.0822 0.0752 0.0691
free energy = -0.215184094424E+02 energy without entropy= -0.209685587973E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 16) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.8323123E-05 (-0.2156367E-04)
number of electron 63.9999954 magnetization
augmentation part -0.5541323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3323
2.1802 0.8232 0.7398 0.3694 0.1644 0.1644 0.0295 0.0217 0.0176 0.0189
0.1202 0.1103 0.0816 0.0746 0.0690
free energy = -0.215184177656E+02 energy without entropy= -0.209679934949E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 17) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) : 0.1449985E-04 (-0.1197020E-04)
number of electron 63.9999954 magnetization
augmentation part -0.5528427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3457
2.2547 0.8730 0.8730 0.4558 0.2212 0.1771 0.0295 0.0217 0.0176 0.0189
0.1348 0.1246 0.1029 0.0820 0.0748 0.0691
free energy = -0.215184032657E+02 energy without entropy= -0.209686196610E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 18) ---------------------------------------
eigenvalue-minimisations : 230
total energy-change (2. order) :-0.5239548E-05 (-0.3869115E-05)
number of electron 63.9999954 magnetization
augmentation part -0.5528427 magnetization
free energy = -0.215184085052E+02 energy without entropy= -0.209687865001E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8093 2 -74.0168 3 -73.9799 4 -96.2103 5 -95.7098
6 -96.1362 7 -96.0918 8 -96.3613 9 -95.6572 10 -78.8858
11 -40.7743 12 -40.5102 13 -41.0877 14 -40.5906 15 -40.2622
16 -40.4386 17 -40.5654 18 -40.7103 19 -40.7627 20 -40.5797
21 -40.6638 22 -40.6228 23 -40.6735 24 -40.6590 25 -40.4809
26 -40.2433 27 -40.6614 28 -40.3986 29 -40.1174
E-fermi : -4.7848 XC(G=0): -3.4131 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6370 2.00000
2 -16.2705 2.00000
3 -16.2620 2.00000
4 -16.2177 2.00000
5 -12.5990 2.00000
6 -12.3555 2.00000
7 -11.7330 2.00000
8 -11.7185 2.00000
9 -11.6669 2.00000
10 -11.5918 2.00000
11 -7.2519 2.00000
12 -7.0043 2.00000
13 -5.3103 2.00129
14 -5.2651 2.00355
15 -5.2214 2.00846
16 -5.1005 2.04812
17 -5.0967 2.04985
18 -5.0775 2.05845
19 -5.0321 2.07087
20 -5.0063 2.06601
21 -4.9664 2.02553
22 -4.9430 1.97544
23 -4.9241 1.91753
24 -4.8989 1.81291
25 -4.8856 1.74473
26 -4.8699 1.65306
27 -4.8497 1.51856
28 -4.8371 1.42672
29 -4.8179 1.27609
30 -4.8095 1.20775
31 -4.8038 1.16059
32 -4.7943 1.08041
33 -4.7744 0.91277
34 -4.7617 0.80647
35 -4.7577 0.77317
36 -4.7419 0.64628
37 -4.7227 0.50188
38 -4.6964 0.32674
39 -4.6907 0.29319
40 -4.6709 0.18827
41 -4.6697 0.18266
42 -4.6591 0.13542
43 -4.6435 0.07579
44 -4.6304 0.03504
45 -4.6210 0.01049
46 -4.6018 -0.02774
47 -4.5879 -0.04687
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6368 2.00000
2 -16.2705 2.00000
3 -16.2619 2.00000
4 -16.2177 2.00000
5 -12.5990 2.00000
6 -12.3554 2.00000
7 -11.7330 2.00000
8 -11.7185 2.00000
9 -11.6669 2.00000
10 -11.5919 2.00000
11 -7.2518 2.00000
12 -7.0043 2.00000
13 -5.3445 2.00055
14 -5.2696 2.00323
15 -5.1541 2.02541
16 -5.1355 2.03254
17 -5.1223 2.03818
18 -5.0434 2.06961
19 -5.0338 2.07079
20 -4.9793 2.04411
21 -4.9555 2.00517
22 -4.9350 1.95299
23 -4.9257 1.92296
24 -4.9124 1.87271
25 -4.8796 1.71116
26 -4.8708 1.65853
27 -4.8472 1.50101
28 -4.8369 1.42521
29 -4.8225 1.31323
30 -4.8102 1.21317
31 -4.8029 1.15255
32 -4.7890 1.03551
33 -4.7713 0.88663
34 -4.7552 0.75299
35 -4.7509 0.71758
36 -4.7427 0.65264
37 -4.7290 0.54753
38 -4.7234 0.50678
39 -4.7098 0.41252
40 -4.6974 0.33319
41 -4.6690 0.17965
42 -4.6607 0.14213
43 -4.6308 0.03616
44 -4.6227 0.01476
45 -4.6186 0.00489
46 -4.6033 -0.02529
47 -4.5825 -0.05248
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6368 2.00000
2 -16.2705 2.00000
3 -16.2619 2.00000
4 -16.2177 2.00000
5 -12.5990 2.00000
6 -12.3555 2.00000
7 -11.7329 2.00000
8 -11.7186 2.00000
9 -11.6669 2.00000
10 -11.5918 2.00000
11 -7.2519 2.00000
12 -7.0043 2.00000
13 -5.3121 2.00123
14 -5.2530 2.00457
15 -5.2042 2.01153
16 -5.1645 2.02188
17 -5.0903 2.05278
18 -5.0701 2.06151
19 -5.0342 2.07076
20 -4.9861 2.05166
21 -4.9725 2.03505
22 -4.9384 1.96281
23 -4.9164 1.88878
24 -4.8933 1.78540
25 -4.8762 1.69156
26 -4.8676 1.63901
27 -4.8635 1.61234
28 -4.8342 1.40478
29 -4.8199 1.29238
30 -4.8076 1.19184
31 -4.8002 1.13046
32 -4.7834 0.98838
33 -4.7692 0.86870
34 -4.7587 0.78184
35 -4.7489 0.70196
36 -4.7321 0.57096
37 -4.7231 0.50455
38 -4.7186 0.47266
39 -4.7089 0.40627
40 -4.6770 0.21843
41 -4.6690 0.17928
42 -4.6501 0.09951
43 -4.6394 0.06216
44 -4.6218 0.01244
45 -4.6171 0.00162
46 -4.6116 -0.01012
47 -4.5877 -0.04709
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6367 2.00000
2 -16.2705 2.00000
3 -16.2619 2.00000
4 -16.2177 2.00000
5 -12.5990 2.00000
6 -12.3554 2.00000
7 -11.7329 2.00000
8 -11.7185 2.00000
9 -11.6669 2.00000
10 -11.5919 2.00000
11 -7.2518 2.00000
12 -7.0042 2.00000
13 -5.3322 2.00075
14 -5.2749 2.00288
15 -5.2051 2.01136
16 -5.1255 2.03678
17 -5.0701 2.06152
18 -5.0499 2.06820
19 -5.0407 2.07005
20 -4.9890 2.05439
21 -4.9638 2.02103
22 -4.9300 1.93740
23 -4.9215 1.90828
24 -4.8973 1.80531
25 -4.8740 1.67855
26 -4.8624 1.60529
27 -4.8521 1.53556
28 -4.8336 1.40013
29 -4.8232 1.31893
30 -4.8070 1.18664
31 -4.8043 1.16441
32 -4.7887 1.03318
33 -4.7779 0.94197
34 -4.7653 0.83657
35 -4.7550 0.75093
36 -4.7434 0.65814
37 -4.7270 0.53321
38 -4.7162 0.45617
39 -4.7050 0.38069
40 -4.6959 0.32424
41 -4.6826 0.24781
42 -4.6583 0.13204
43 -4.6449 0.08091
44 -4.6349 0.04827
45 -4.6255 0.02188
46 -4.5879 -0.04684
47 -4.5626 -0.06625
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.183 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.183 -0.001 0.006 -13.472 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466
total augmentation occupancy for first ion, spin component: 1
2.693 -0.320 -0.012 -0.007 0.017 0.001 0.001 -0.003
-0.320 0.041 0.011 0.003 -0.010 -0.000 -0.000 0.000
-0.012 0.011 1.017 0.028 0.012 -0.001 -0.001 -0.000
-0.007 0.003 0.028 1.000 -0.009 -0.001 -0.002 0.000
0.017 -0.010 0.012 -0.009 1.028 -0.000 0.000 -0.002
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -244.66024 -172.14452 -342.63281 -37.96370 -12.38159 0.53270
Hartree 321.68230 405.50537 263.69045 -27.62731 -12.18299 10.57317
E(xc) -193.31972 -193.23561 -193.37920 0.00918 -0.07129 -0.04149
Local -712.27757 -866.86059 -542.14524 69.15127 24.67677 -2.94181
n-local 173.77318 167.83998 163.50281 -1.28406 0.38791 -3.71005
augment -34.93709 -33.59377 -32.33133 0.26441 -0.03758 0.97228
Kinetic 667.41479 668.80146 663.77342 -2.88681 0.94620 -4.51651
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8550756 -18.2183908 -14.0526122 -0.3370225 1.3374396 0.8682846
in kB -12.5022315 -13.5134689 -10.4235077 -0.2499861 0.9920442 0.6440490
external PRESSURE = -12.1464027 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+02 -.167E+01 -.408E+01 -.111E+02 0.194E+01 0.411E+01 0.506E-01 -.323E+00 0.242E-01 -.164E-02 0.568E-03 -.108E-01
0.107E+02 -.113E+01 -.421E+01 -.109E+02 0.135E+01 0.398E+01 0.204E+00 -.225E+00 0.323E+00 0.602E-02 0.192E-02 -.434E-02
-.301E+02 -.808E+01 -.787E+00 0.301E+02 0.839E+01 0.636E+00 -.357E-02 -.301E+00 0.193E+00 -.114E-01 -.257E-02 -.129E-01
0.793E-01 0.505E+01 -.594E+00 -.233E+00 -.488E+01 0.974E+00 0.117E+00 -.165E+00 -.491E+00 -.109E-02 -.672E-03 0.816E-02
0.348E+01 0.166E+02 -.426E+01 -.632E+01 -.185E+02 0.569E+01 0.279E+01 0.185E+01 -.145E+01 0.266E-02 -.306E-02 -.838E-02
-.667E+01 -.193E+01 -.486E+01 0.679E+01 0.191E+01 0.465E+01 -.605E-01 0.349E-01 0.263E+00 -.658E-04 -.445E-02 0.608E-02
-.756E+01 0.403E+01 -.105E+00 0.773E+01 -.432E+01 0.547E+00 -.195E+00 0.366E+00 -.602E+00 -.999E-03 -.264E-02 0.144E-01
0.420E+01 0.299E+01 0.907E+00 -.422E+01 -.282E+01 -.910E+00 0.583E-01 -.232E+00 0.187E-01 0.243E-02 0.711E-02 -.124E-01
0.310E+02 -.155E+02 0.360E+01 -.337E+02 0.170E+02 -.259E+01 0.270E+01 -.153E+01 -.953E+00 0.416E-02 0.473E-02 -.439E-02
0.133E+01 0.814E+01 0.504E+01 -.916E+00 -.790E+01 -.487E+01 -.463E+00 -.237E+00 -.151E+00 0.877E-02 0.653E-02 -.460E-02
-.842E+01 0.550E+01 0.830E+01 0.108E+02 -.738E+01 -.899E+01 -.230E+01 0.187E+01 0.669E+00 0.177E-02 0.114E-02 -.459E-03
-.287E+01 -.107E+01 0.145E+01 0.284E+01 0.107E+01 -.144E+01 -.138E-01 0.197E-01 -.176E-01 -.240E-02 0.761E-03 0.254E-02
-.195E+02 -.352E+01 0.546E+01 0.221E+02 0.469E+01 -.625E+01 -.257E+01 -.116E+01 0.780E+00 -.164E-02 -.206E-02 -.119E-02
0.195E+01 0.545E-01 -.983E+00 -.189E+01 -.125E+00 0.106E+01 -.127E-01 0.111E-01 -.119E-01 0.110E-02 0.366E-02 0.460E-02
-.165E+01 -.176E+01 0.108E+01 0.160E+01 0.185E+01 -.114E+01 0.129E-01 0.449E-01 0.584E-01 0.730E-03 0.179E-02 0.207E-02
-.517E+01 -.434E+01 0.147E+01 0.516E+01 0.427E+01 -.146E+01 -.268E-01 0.102E+00 -.150E-01 -.931E-03 0.148E-02 -.117E-02
-.260E+01 -.143E+01 -.299E+01 0.261E+01 0.139E+01 0.299E+01 0.107E-02 -.452E-02 0.426E-01 -.100E-02 -.104E-03 -.128E-02
0.215E+01 -.596E+00 -.221E+01 -.214E+01 0.540E+00 0.219E+01 -.166E-01 0.253E-01 -.721E-02 0.110E-02 0.173E-02 0.179E-02
0.634E+01 0.580E+00 0.274E+00 -.629E+01 -.621E+00 -.256E+00 -.112E-01 0.174E-01 -.184E-01 0.898E-04 -.147E-02 -.370E-02
0.287E+01 -.201E+00 -.190E+01 -.292E+01 0.232E+00 0.184E+01 -.217E-01 -.288E-01 0.581E-02 -.239E-03 -.142E-02 -.327E-03
-.861E+00 -.715E+00 0.736E+00 0.836E+00 0.743E+00 -.735E+00 -.828E-02 -.293E-01 0.353E-02 0.138E-02 -.231E-02 -.353E-02
0.190E+01 -.651E+00 0.132E+01 -.189E+01 0.559E+00 -.130E+01 0.463E-02 -.264E-02 -.568E-02 0.119E-03 -.229E-02 -.368E-03
0.158E+01 -.158E+01 -.324E+01 -.162E+01 0.155E+01 0.316E+01 0.292E-01 0.398E-01 0.662E-02 0.431E-03 -.713E-06 0.101E-02
0.326E+01 0.641E+00 -.234E+01 -.318E+01 -.619E+00 0.222E+01 -.284E-01 -.391E-01 0.495E-02 0.170E-02 -.392E-02 0.376E-02
0.534E+01 0.427E+00 0.806E+00 -.526E+01 -.465E+00 -.736E+00 0.141E-01 0.353E-01 -.535E-01 0.275E-02 0.192E-02 -.292E-02
-.130E+01 0.842E+00 -.620E+00 0.139E+01 -.854E+00 0.702E+00 0.608E-02 0.912E-01 0.113E-01 -.768E-03 0.178E-02 -.212E-02
-.179E+01 -.139E+01 -.266E+01 0.175E+01 0.146E+01 0.262E+01 -.167E-01 -.419E-01 0.324E-01 -.332E-02 -.150E-02 -.306E-03
0.501E+01 -.944E+00 0.384E+01 -.497E+01 0.999E+00 -.382E+01 0.187E-01 -.386E-01 0.292E-01 0.400E-03 0.337E-02 -.182E-03
-.390E+01 0.152E+01 0.289E+01 0.394E+01 -.152E+01 -.287E+01 -.315E-01 -.347E-01 0.389E-02 0.194E-02 -.942E-03 0.218E-03
-----------------------------------------------------------------------------------------------
-.229E+00 -.135E+00 0.135E+01 -.124E-13 0.104E-13 0.755E-14 0.222E+00 0.123E+00 -.131E+01 0.121E-01 0.907E-02 -.308E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.37388 12.28887 6.14762 -0.024755 -0.051582 0.037051
14.52749 7.10325 9.90516 0.016776 -0.002667 0.086897
6.59109 5.38083 5.22259 -0.049900 -0.001266 0.028026
1.82561 3.42772 11.29446 -0.037881 0.004184 -0.102779
4.26066 1.08603 5.26709 -0.048396 -0.004753 -0.029480
7.77290 2.89295 10.65434 0.057674 0.008589 0.051880
4.66766 -0.71219 11.54720 -0.027762 0.073031 -0.145778
10.19955 0.01073 6.66452 0.039387 -0.058752 0.002781
0.04201 8.50064 3.83439 -0.001510 0.000866 0.047823
2.73899 5.43798 4.33052 -0.045235 0.005040 0.022571
1.20556 7.56250 3.47060 0.042922 -0.005354 -0.013136
7.96286 7.90827 1.74053 -0.043132 0.024664 -0.005935
5.62192 1.68513 4.86045 -0.038961 0.012891 -0.005073
12.02625 12.27698 11.75051 0.055411 -0.055386 0.072682
1.70354 8.66367 0.34255 -0.036335 0.131763 0.001367
4.52752 8.75598 4.03703 -0.043914 0.028099 -0.006343
3.71545 7.24869 8.42783 0.010737 -0.038684 0.039254
10.46615 8.86197 10.50696 -0.008233 -0.028626 -0.021476
14.33180 4.23688 5.34887 0.037408 -0.025448 -0.005064
13.05686 2.82648 8.51387 -0.074744 0.001281 -0.059661
10.49895 4.98195 6.13667 -0.031701 -0.002960 0.001213
11.92311 3.02586 2.45570 0.005270 -0.096378 0.011936
-0.10642 10.95910 9.72361 -0.009628 0.008767 -0.068770
11.40965 5.17462 10.62782 0.056488 -0.020471 -0.104834
12.55433 8.17436 6.90583 0.094075 -0.000852 0.013182
7.07372 9.95174 8.39477 0.099141 0.081536 0.091189
7.66564 6.82448 8.91581 -0.062044 0.023129 -0.004947
12.77481 -0.76651 3.14203 0.056828 0.020231 0.040311
8.06787 1.71992 3.10761 0.012013 -0.030892 0.025114
-----------------------------------------------------------------------------------
total drift: 0.004919 -0.002711 0.004210
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.5184085052 eV
energy without entropy= -20.9687865001 energy(sigma->0) = -21.33520117
d Force =-0.3832080E-01[-0.367E-01,-0.399E-01] d Energy =-0.3832345E-01 0.265E-05
d Force = 0.8222375E+00[ 0.811E+00, 0.833E+00] d Ewald = 0.8222160E+00 0.215E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.986E-02 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 170.8032
eigenvalue spectrum of G is941.0791318.2296105.9138105.9138 2.9209 5.2381 11.4487 23.2426 23.2426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2303738E-01 (-0.2158553E+00)
number of electron 63.9999958 magnetization
augmentation part -0.5528547 magnetization
free energy = -0.214953658883E+02 energy without entropy= -0.209428978544E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.3997350E-01 (-0.1424789E-01)
number of electron 63.9999960 magnetization
augmentation part -0.5566545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0233
0.0233
free energy = -0.215353393868E+02 energy without entropy= -0.210001126539E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) : 0.4043357E-01 (-0.1249609E-01)
number of electron 63.9999959 magnetization
augmentation part -0.5444095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0614
0.1031 0.0196
free energy = -0.214949058160E+02 energy without entropy= -0.209469356181E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1212007E-01 (-0.4101697E-02)
number of electron 63.9999954 magnetization
augmentation part -0.5563492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0857
0.2159 0.0234 0.0178
free energy = -0.215070258827E+02 energy without entropy= -0.209713793124E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.8802738E-02 (-0.2998811E-02)
number of electron 63.9999958 magnetization
augmentation part -0.5781065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1109
0.3392 0.0652 0.0218 0.0174
free energy = -0.214982231447E+02 energy without entropy= -0.209394813384E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4625877E-02 (-0.1848434E-02)
number of electron 63.9999959 magnetization
augmentation part -0.4921556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1320
0.4941 0.0966 0.0173 0.0217 0.0302
free energy = -0.215028490215E+02 energy without entropy= -0.209657741340E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.3237538E-02 (-0.1398080E-02)
number of electron 63.9999957 magnetization
augmentation part -0.5540895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1337
0.5653 0.1130 0.0579 0.0173 0.0216 0.0271
free energy = -0.214996114831E+02 energy without entropy= -0.209479126185E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 8) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2750546E-02 (-0.1613524E-02)
number of electron 63.9999959 magnetization
augmentation part -0.5956155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1382
0.6497 0.1534 0.0788 0.0287 0.0215 0.0173 0.0182
free energy = -0.215023620286E+02 energy without entropy= -0.209371186374E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4508092E-02 (-0.1136990E-02)
number of electron 63.9999958 magnetization
augmentation part -0.5513201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1408
0.6238 0.2085 0.1310 0.0777 0.0284 0.0216 0.0173 0.0180
free energy = -0.214978539368E+02 energy without entropy= -0.209465603249E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 10) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.1413147E-02 (-0.1343639E-03)
number of electron 63.9999958 magnetization
augmentation part -0.5515967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1660
0.5390 0.5390 0.1513 0.1035 0.0758 0.0285 0.0216 0.0173 0.0181
free energy = -0.214992670839E+02 energy without entropy= -0.209489188086E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5505699E-04 (-0.9034386E-04)
number of electron 63.9999958 magnetization
augmentation part -0.5533716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2288
0.8634 0.8634 0.1715 0.1400 0.0895 0.0752 0.0285 0.0216 0.0173 0.0181
free energy = -0.214993221409E+02 energy without entropy= -0.209469742661E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3404632E-04 (-0.5340438E-04)
number of electron 63.9999958 magnetization
augmentation part -0.5506496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2856
1.2030 1.2030 0.2229 0.1576 0.1110 0.0849 0.0743 0.0285 0.0216 0.0173
0.0181
free energy = -0.214992880946E+02 energy without entropy= -0.209490744669E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3484045E-04 (-0.3088681E-04)
number of electron 63.9999958 magnetization
augmentation part -0.5526823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3101
1.7771 1.0154 0.2562 0.1871 0.1407 0.1016 0.0838 0.0743 0.0285 0.0216
0.0173 0.0181
free energy = -0.214992532541E+02 energy without entropy= -0.209473425621E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 14) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) : 0.3585514E-05 (-0.1339105E-04)
number of electron 63.9999958 magnetization
augmentation part -0.5528040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3127
1.9003 0.9907 0.2751 0.2751 0.1494 0.1308 0.1000 0.0834 0.0743 0.0285
0.0216 0.0173 0.0181
free energy = -0.214992496686E+02 energy without entropy= -0.209477929398E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 15) ---------------------------------------
eigenvalue-minimisations : 266
total energy-change (2. order) :-0.1506682E-04 (-0.7396388E-05)
number of electron 63.9999958 magnetization
augmentation part -0.5533505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3212
2.0419 0.9528 0.4675 0.3010 0.1616 0.1422 0.0285 0.0216 0.0173 0.0181
0.1052 0.0743 0.0851 0.0801
free energy = -0.214992647354E+02 energy without entropy= -0.209470436755E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 16) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4438644E-05 (-0.1192312E-04)
number of electron 63.9999958 magnetization
augmentation part -0.5525790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3361
2.2216 0.8186 0.8186 0.3053 0.1778 0.1546 0.1302 0.0285 0.0216 0.0173
0.0181 0.1007 0.0829 0.0743 0.0709
free energy = -0.214992691741E+02 energy without entropy= -0.209475804185E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 17) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1081721E-04 (-0.5527059E-05)
number of electron 63.9999958 magnetization
augmentation part -0.5528286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3433
2.3248 0.8714 0.8714 0.3269 0.2270 0.1914 0.1444 0.1229 0.0285 0.0216
0.0173 0.0181 0.1000 0.0829 0.0742 0.0698
free energy = -0.214992583569E+02 energy without entropy= -0.209475980860E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 18) ---------------------------------------
eigenvalue-minimisations : 223
total energy-change (2. order) : 0.3067744E-06 (-0.1340659E-05)
number of electron 63.9999958 magnetization
augmentation part -0.5528286 magnetization
free energy = -0.214992580501E+02 energy without entropy= -0.209476897635E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8084 2 -74.0169 3 -73.9793 4 -96.2103 5 -95.7099
6 -96.1334 7 -96.0906 8 -96.3598 9 -95.6582 10 -78.8853
11 -40.7797 12 -40.5110 13 -41.0829 14 -40.5891 15 -40.2611
16 -40.4375 17 -40.5666 18 -40.7085 19 -40.7610 20 -40.5810
21 -40.6641 22 -40.6239 23 -40.6735 24 -40.6582 25 -40.4848
26 -40.2521 27 -40.6665 28 -40.3948 29 -40.1194
E-fermi : -4.7849 XC(G=0): -3.4134 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6366 2.00000
2 -16.2706 2.00000
3 -16.2618 2.00000
4 -16.2176 2.00000
5 -12.5958 2.00000
6 -12.3604 2.00000
7 -11.7328 2.00000
8 -11.7189 2.00000
9 -11.6664 2.00000
10 -11.5904 2.00000
11 -7.2509 2.00000
12 -7.0067 2.00000
13 -5.3117 2.00125
14 -5.2657 2.00351
15 -5.2209 2.00856
16 -5.0994 2.04867
17 -5.0957 2.05035
18 -5.0759 2.05921
19 -5.0319 2.07088
20 -5.0040 2.06485
21 -4.9660 2.02478
22 -4.9427 1.97435
23 -4.9238 1.91598
24 -4.8978 1.80692
25 -4.8854 1.74333
26 -4.8693 1.64876
27 -4.8507 1.52480
28 -4.8374 1.42785
29 -4.8178 1.27423
30 -4.8103 1.21371
31 -4.8035 1.15660
32 -4.7949 1.08438
33 -4.7747 0.91433
34 -4.7617 0.80577
35 -4.7581 0.77593
36 -4.7429 0.65319
37 -4.7226 0.50021
38 -4.6969 0.32963
39 -4.6916 0.29788
40 -4.6716 0.19145
41 -4.6690 0.17888
42 -4.6596 0.13684
43 -4.6434 0.07527
44 -4.6308 0.03594
45 -4.6213 0.01104
46 -4.6016 -0.02830
47 -4.5882 -0.04662
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6364 2.00000
2 -16.2706 2.00000
3 -16.2618 2.00000
4 -16.2176 2.00000
5 -12.5958 2.00000
6 -12.3603 2.00000
7 -11.7328 2.00000
8 -11.7189 2.00000
9 -11.6664 2.00000
10 -11.5905 2.00000
11 -7.2508 2.00000
12 -7.0066 2.00000
13 -5.3449 2.00055
14 -5.2711 2.00313
15 -5.1536 2.02562
16 -5.1364 2.03221
17 -5.1197 2.03936
18 -5.0420 2.06987
19 -5.0328 2.07085
20 -4.9793 2.04396
21 -4.9537 2.00093
22 -4.9331 1.94699
23 -4.9261 1.92394
24 -4.9115 1.86879
25 -4.8800 1.71262
26 -4.8709 1.65867
27 -4.8480 1.50581
28 -4.8372 1.42673
29 -4.8222 1.31020
30 -4.8097 1.20800
31 -4.8030 1.15242
32 -4.7892 1.03700
33 -4.7714 0.88600
34 -4.7552 0.75215
35 -4.7513 0.72069
36 -4.7428 0.65275
37 -4.7294 0.54987
38 -4.7242 0.51160
39 -4.7096 0.41045
40 -4.6978 0.33520
41 -4.6691 0.17958
42 -4.6612 0.14384
43 -4.6307 0.03565
44 -4.6223 0.01353
45 -4.6184 0.00432
46 -4.6041 -0.02404
47 -4.5831 -0.05199
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6364 2.00000
2 -16.2706 2.00000
3 -16.2618 2.00000
4 -16.2176 2.00000
5 -12.5958 2.00000
6 -12.3603 2.00000
7 -11.7328 2.00000
8 -11.7190 2.00000
9 -11.6664 2.00000
10 -11.5904 2.00000
11 -7.2509 2.00000
12 -7.0066 2.00000
13 -5.3134 2.00120
14 -5.2535 2.00453
15 -5.2025 2.01190
16 -5.1643 2.02198
17 -5.0908 2.05261
18 -5.0686 2.06212
19 -5.0321 2.07088
20 -4.9862 2.05165
21 -4.9718 2.03395
22 -4.9385 1.96277
23 -4.9143 1.88009
24 -4.8923 1.77954
25 -4.8772 1.69657
26 -4.8679 1.63999
27 -4.8635 1.61157
28 -4.8343 1.40456
29 -4.8198 1.29063
30 -4.8085 1.19861
31 -4.8001 1.12853
32 -4.7830 0.98422
33 -4.7694 0.86937
34 -4.7594 0.78652
35 -4.7495 0.70562
36 -4.7327 0.57446
37 -4.7227 0.50078
38 -4.7180 0.46786
39 -4.7090 0.40657
40 -4.6779 0.22255
41 -4.6698 0.18269
42 -4.6507 0.10150
43 -4.6384 0.05880
44 -4.6219 0.01243
45 -4.6176 0.00251
46 -4.6119 -0.00955
47 -4.5882 -0.04657
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6363 2.00000
2 -16.2706 2.00000
3 -16.2617 2.00000
4 -16.2175 2.00000
5 -12.5958 2.00000
6 -12.3603 2.00000
7 -11.7328 2.00000
8 -11.7189 2.00000
9 -11.6664 2.00000
10 -11.5905 2.00000
11 -7.2508 2.00000
12 -7.0065 2.00000
13 -5.3334 2.00073
14 -5.2741 2.00293
15 -5.2052 2.01135
16 -5.1262 2.03652
17 -5.0679 2.06241
18 -5.0488 2.06849
19 -5.0403 2.07013
20 -4.9888 2.05407
21 -4.9636 2.02056
22 -4.9297 1.93603
23 -4.9199 1.90187
24 -4.8974 1.80532
25 -4.8737 1.67564
26 -4.8624 1.60441
27 -4.8516 1.53171
28 -4.8336 1.39908
29 -4.8228 1.31502
30 -4.8072 1.18795
31 -4.8049 1.16899
32 -4.7885 1.03062
33 -4.7779 0.94149
34 -4.7655 0.83670
35 -4.7550 0.75053
36 -4.7432 0.65586
37 -4.7271 0.53308
38 -4.7171 0.46141
39 -4.7052 0.38135
40 -4.6962 0.32541
41 -4.6824 0.24659
42 -4.6584 0.13192
43 -4.6448 0.07997
44 -4.6349 0.04789
45 -4.6257 0.02204
46 -4.5871 -0.04786
47 -4.5648 -0.06529
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.472 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466
total augmentation occupancy for first ion, spin component: 1
2.694 -0.321 -0.012 -0.007 0.017 0.001 0.001 -0.003
-0.321 0.041 0.011 0.003 -0.010 -0.000 -0.000 0.001
-0.012 0.011 1.018 0.028 0.012 -0.001 -0.001 -0.000
-0.007 0.003 0.028 1.000 -0.010 -0.001 -0.002 0.000
0.017 -0.010 0.012 -0.010 1.027 -0.000 0.000 -0.002
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.001 -0.000 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -244.66446 -172.48561 -342.60527 -37.85429 -12.43478 0.32392
Hartree 321.78920 405.24692 263.62769 -27.47753 -12.21921 10.42455
E(xc) -193.32146 -193.23705 -193.38159 0.01059 -0.07058 -0.04086
Local -712.35317 -866.19281 -542.18770 68.83905 24.78834 -2.49909
n-local 173.74136 167.84392 163.52691 -1.29500 0.38625 -3.74804
augment -34.92507 -33.59002 -32.33220 0.26473 -0.03589 0.98318
Kinetic 667.47280 668.76304 663.86928 -2.84446 0.91197 -4.58715
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7915065 -18.1823216 -14.0135829 -0.3569166 1.3261122 0.8565135
in kB -12.4550792 -13.4867145 -10.3945578 -0.2647424 0.9836421 0.6353178
external PRESSURE = -12.1121172 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+02 -.160E+01 -.411E+01 -.112E+02 0.187E+01 0.413E+01 0.618E-01 -.318E+00 0.115E-01 -.308E-02 -.317E-02 -.157E-02
0.107E+02 -.113E+01 -.424E+01 -.108E+02 0.134E+01 0.403E+01 0.194E+00 -.207E+00 0.303E+00 -.433E-02 0.855E-02 -.701E-02
-.300E+02 -.815E+01 -.777E+00 0.299E+02 0.846E+01 0.607E+00 0.386E-02 -.308E+00 0.195E+00 0.715E-02 0.110E-02 0.523E-02
0.153E+00 0.505E+01 -.475E+00 -.308E+00 -.488E+01 0.859E+00 0.118E+00 -.166E+00 -.485E+00 0.242E-03 0.172E-03 -.437E-03
0.347E+01 0.166E+02 -.441E+01 -.631E+01 -.184E+02 0.587E+01 0.279E+01 0.185E+01 -.149E+01 0.443E-02 -.700E-02 0.209E-02
-.675E+01 -.198E+01 -.484E+01 0.688E+01 0.199E+01 0.463E+01 -.853E-01 -.210E-01 0.279E+00 -.129E-02 -.286E-02 -.576E-02
-.750E+01 0.405E+01 -.347E-01 0.767E+01 -.435E+01 0.481E+00 -.194E+00 0.388E+00 -.589E+00 0.268E-02 -.409E-02 0.132E-02
0.404E+01 0.304E+01 0.905E+00 -.405E+01 -.288E+01 -.899E+00 0.585E-01 -.213E+00 -.138E-01 -.261E-02 0.534E-03 -.172E-03
0.310E+02 -.156E+02 0.358E+01 -.337E+02 0.171E+02 -.259E+01 0.268E+01 -.154E+01 -.944E+00 -.223E-02 0.511E-02 0.125E-02
0.133E+01 0.801E+01 0.500E+01 -.917E+00 -.777E+01 -.482E+01 -.458E+00 -.244E+00 -.156E+00 0.491E-03 0.728E-02 0.199E-02
-.839E+01 0.557E+01 0.826E+01 0.107E+02 -.747E+01 -.894E+01 -.230E+01 0.188E+01 0.668E+00 -.141E-02 0.340E-02 0.883E-04
-.288E+01 -.106E+01 0.146E+01 0.285E+01 0.107E+01 -.145E+01 -.139E-01 0.200E-01 -.178E-01 -.832E-03 0.124E-02 0.211E-03
-.195E+02 -.347E+01 0.554E+01 0.220E+02 0.462E+01 -.634E+01 -.257E+01 -.115E+01 0.792E+00 0.163E-02 -.165E-02 0.882E-03
0.192E+01 0.604E-01 -.103E+01 -.185E+01 -.130E+00 0.111E+01 -.136E-01 0.107E-01 -.136E-01 0.607E-03 -.133E-02 0.202E-03
-.163E+01 -.174E+01 0.111E+01 0.158E+01 0.183E+01 -.116E+01 0.126E-01 0.452E-01 0.586E-01 -.428E-03 0.131E-02 0.117E-03
-.516E+01 -.431E+01 0.145E+01 0.514E+01 0.424E+01 -.145E+01 -.269E-01 0.103E+00 -.153E-01 0.170E-03 0.205E-02 0.126E-03
-.259E+01 -.142E+01 -.298E+01 0.260E+01 0.138E+01 0.298E+01 0.959E-03 -.393E-02 0.424E-01 0.532E-03 0.886E-03 -.849E-04
0.214E+01 -.558E+00 -.220E+01 -.212E+01 0.512E+00 0.219E+01 -.165E-01 0.264E-01 -.712E-02 -.250E-04 -.194E-03 -.103E-02
0.632E+01 0.579E+00 0.260E+00 -.628E+01 -.622E+00 -.249E+00 -.113E-01 0.176E-01 -.184E-01 -.115E-02 0.185E-03 0.117E-02
0.285E+01 -.164E+00 -.189E+01 -.291E+01 0.200E+00 0.183E+01 -.214E-01 -.277E-01 0.642E-02 -.964E-03 -.239E-03 -.207E-02
-.862E+00 -.723E+00 0.716E+00 0.840E+00 0.751E+00 -.720E+00 -.799E-02 -.291E-01 0.336E-02 0.402E-03 -.162E-03 0.122E-02
0.188E+01 -.638E+00 0.133E+01 -.188E+01 0.548E+00 -.131E+01 0.484E-02 -.246E-02 -.552E-02 0.228E-03 -.865E-03 0.119E-02
0.158E+01 -.160E+01 -.322E+01 -.162E+01 0.156E+01 0.315E+01 0.293E-01 0.392E-01 0.716E-02 -.171E-03 -.108E-02 -.285E-03
0.326E+01 0.614E+00 -.234E+01 -.317E+01 -.603E+00 0.223E+01 -.271E-01 -.396E-01 0.439E-02 -.192E-03 0.105E-02 -.145E-02
0.534E+01 0.388E+00 0.831E+00 -.526E+01 -.431E+00 -.759E+00 0.145E-01 0.343E-01 -.527E-01 0.413E-03 0.500E-03 -.372E-03
-.130E+01 0.797E+00 -.623E+00 0.140E+01 -.827E+00 0.705E+00 0.675E-02 0.882E-01 0.116E-01 0.346E-03 0.140E-02 -.427E-03
-.181E+01 -.134E+01 -.268E+01 0.176E+01 0.143E+01 0.264E+01 -.173E-01 -.386E-01 0.314E-01 0.365E-04 0.150E-05 -.359E-03
0.498E+01 -.923E+00 0.384E+01 -.495E+01 0.984E+00 -.382E+01 0.182E-01 -.380E-01 0.306E-01 0.726E-03 -.119E-02 0.463E-03
-.392E+01 0.153E+01 0.292E+01 0.397E+01 -.153E+01 -.290E+01 -.314E-01 -.353E-01 0.466E-02 -.260E-03 -.166E-02 0.101E-02
-----------------------------------------------------------------------------------------------
-.206E+00 -.139E+00 0.136E+01 -.160E-13 -.400E-14 0.000E+00 0.205E+00 0.127E+00 -.136E+01 0.112E-02 0.930E-02 -.247E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.38105 12.29341 6.14615 -0.020044 -0.049142 0.031961
14.52561 7.10653 9.89524 0.014048 0.004149 0.079869
6.60151 5.37608 5.21747 -0.046154 -0.004607 0.029321
1.82786 3.43061 11.30561 -0.036250 0.003344 -0.102555
4.26435 1.08661 5.27299 -0.037230 0.000646 -0.030461
7.75821 2.87831 10.64907 0.043794 -0.012837 0.059400
4.67093 -0.71824 11.55969 -0.027440 0.079355 -0.141803
10.19372 0.02240 6.66079 0.041247 -0.051615 -0.007875
0.04229 8.50106 3.83332 -0.005519 0.005088 0.048271
2.74333 5.43478 4.32788 -0.044830 0.003069 0.021443
1.20283 7.56016 3.47110 0.051708 -0.013862 -0.016045
7.96678 7.90706 1.74025 -0.043015 0.025295 -0.006122
5.62578 1.68253 4.85859 -0.051504 0.007534 -0.005178
12.01529 12.28033 11.73203 0.051132 -0.059744 0.059454
1.70958 8.65233 0.34305 -0.035966 0.134371 0.004885
4.53024 8.75680 4.03585 -0.044639 0.030702 -0.007608
3.71688 7.25715 8.42288 0.010510 -0.036617 0.039055
10.46677 8.87626 10.51091 -0.006057 -0.019206 -0.018927
14.32904 4.24233 5.35288 0.035284 -0.024843 -0.005718
13.06079 2.82969 8.52589 -0.076711 0.007560 -0.051538
10.50537 4.98342 6.13360 -0.030078 -0.001524 -0.000066
11.92143 3.03333 2.45589 0.005793 -0.093507 0.014401
-0.10430 10.95820 9.72751 -0.011246 0.005120 -0.066221
11.40977 5.16309 10.63150 0.063839 -0.027150 -0.108471
12.54606 8.17137 6.90801 0.096975 -0.007488 0.018609
7.06939 9.93367 8.38703 0.101928 0.059717 0.092929
7.66703 6.82903 8.91413 -0.065943 0.046629 -0.011645
12.76646 -0.76449 3.14810 0.053506 0.021820 0.051008
8.06535 1.72508 3.10949 0.012862 -0.032256 0.029627
-----------------------------------------------------------------------------------
total drift: -0.000065 -0.002661 -0.000812
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.4992580501 eV
energy without entropy= -20.9476897635 energy(sigma->0) = -21.31540195
d Force =-0.1915528E-01[-0.181E-01,-0.202E-01] d Energy =-0.1915046E-01-0.482E-05
d Force = 0.3177777E+00[ 0.312E+00, 0.324E+00] d Ewald = 0.3177795E+00-0.171E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.977E-02 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 147.0284
eigenvalue spectrum of G is843.9285188.7911188.7911 22.8612 22.8612 4.8598 20.4920 17.2914 13.3793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.2241196E-02 (-0.4805312E-01)
number of electron 63.9999955 magnetization
augmentation part -0.5510949 magnetization
free energy = -0.214970171609E+02 energy without entropy= -0.209458310504E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5950756E-02 (-0.2175496E-02)
number of electron 63.9999955 magnetization
augmentation part -0.6118400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0270
0.0270
free energy = -0.215029679172E+02 energy without entropy= -0.209410947919E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) : 0.6279888E-02 (-0.1706009E-02)
number of electron 63.9999955 magnetization
augmentation part -0.5518915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0628
0.1044 0.0212
free energy = -0.214966880296E+02 energy without entropy= -0.209472888267E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2391393E-02 (-0.7233252E-03)
number of electron 63.9999956 magnetization
augmentation part -0.5314911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1176
0.3053 0.0288 0.0186
free energy = -0.214990794229E+02 energy without entropy= -0.209516663539E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.1179176E-02 (-0.5749721E-03)
number of electron 63.9999955 magnetization
augmentation part -0.5483415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1172
0.3719 0.0515 0.0270 0.0185
free energy = -0.214979002467E+02 energy without entropy= -0.209478761520E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.6758213E-03 (-0.4140239E-03)
number of electron 63.9999955 magnetization
augmentation part -0.5675870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1543
0.5763 0.1282 0.0286 0.0182 0.0200
free energy = -0.214985760681E+02 energy without entropy= -0.209432319571E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) : 0.3589300E-03 (-0.3090644E-03)
number of electron 63.9999956 magnetization
augmentation part -0.5619680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1386
0.6053 0.1352 0.0288 0.0253 0.0185 0.0185
free energy = -0.214982171380E+02 energy without entropy= -0.209419058793E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) : 0.3240296E-03 (-0.1882971E-03)
number of electron 63.9999955 magnetization
augmentation part -0.5477688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1413
0.6292 0.1710 0.1037 0.0287 0.0209 0.0185 0.0171
free energy = -0.214978931084E+02 energy without entropy= -0.209484862198E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.1849699E-04 (-0.5640506E-04)
number of electron 63.9999955 magnetization
augmentation part -0.5536777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1460
0.5652 0.2890 0.1364 0.0921 0.0286 0.0210 0.0185 0.0171
free energy = -0.214979116054E+02 energy without entropy= -0.209463237479E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4453400E-04 (-0.2085819E-04)
number of electron 63.9999955 magnetization
augmentation part -0.5528568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1833
0.6066 0.6066 0.1577 0.1129 0.0809 0.0286 0.0210 0.0185 0.0171
free energy = -0.214979561394E+02 energy without entropy= -0.209465539822E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 11) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) : 0.1621363E-05 (-0.1400550E-04)
number of electron 63.9999955 magnetization
augmentation part -0.5525088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2244
0.8337 0.8337 0.1718 0.1461 0.0986 0.0748 0.0286 0.0210 0.0185 0.0171
free energy = -0.214979545180E+02 energy without entropy= -0.209462809316E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 12) ---------------------------------------
eigenvalue-minimisations : 202
total energy-change (2. order) : 0.1569760E-04 (-0.6241320E-05)
number of electron 63.9999955 magnetization
augmentation part -0.5522280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2644
1.0541 1.0541 0.2408 0.1825 0.1261 0.0932 0.0722 0.0286 0.0210 0.0185
0.0171
free energy = -0.214979388204E+02 energy without entropy= -0.209466851613E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1396171E-05 (-0.3670177E-05)
number of electron 63.9999955 magnetization
augmentation part -0.5522280 magnetization
free energy = -0.214979402166E+02 energy without entropy= -0.209464633757E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8085 2 -74.0165 3 -73.9789 4 -96.2101 5 -95.7097
6 -96.1337 7 -96.0921 8 -96.3609 9 -95.6587 10 -78.8852
11 -40.7811 12 -40.5096 13 -41.0826 14 -40.5905 15 -40.2582
16 -40.4370 17 -40.5659 18 -40.7090 19 -40.7630 20 -40.5811
21 -40.6641 22 -40.6237 23 -40.6725 24 -40.6593 25 -40.4852
26 -40.2509 27 -40.6657 28 -40.3962 29 -40.1214
E-fermi : -4.7849 XC(G=0): -3.4134 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6367 2.00000
2 -16.2704 2.00000
3 -16.2616 2.00000
4 -16.2177 2.00000
5 -12.5955 2.00000
6 -12.3610 2.00000
7 -11.7334 2.00000
8 -11.7188 2.00000
9 -11.6665 2.00000
10 -11.5913 2.00000
11 -7.2507 2.00000
12 -7.0073 2.00000
13 -5.3113 2.00126
14 -5.2656 2.00353
15 -5.2204 2.00864
16 -5.0997 2.04853
17 -5.0954 2.05054
18 -5.0760 2.05918
19 -5.0321 2.07088
20 -5.0048 2.06520
21 -4.9658 2.02438
22 -4.9419 1.97209
23 -4.9243 1.91769
24 -4.8979 1.80709
25 -4.8859 1.74559
26 -4.8693 1.64868
27 -4.8512 1.52818
28 -4.8376 1.42898
29 -4.8178 1.27382
30 -4.8103 1.21263
31 -4.8034 1.15615
32 -4.7949 1.08450
33 -4.7748 0.91473
34 -4.7620 0.80714
35 -4.7581 0.77544
36 -4.7429 0.65266
37 -4.7225 0.49938
38 -4.6968 0.32851
39 -4.6918 0.29861
40 -4.6714 0.19010
41 -4.6688 0.17771
42 -4.6598 0.13759
43 -4.6437 0.07604
44 -4.6311 0.03661
45 -4.6213 0.01086
46 -4.6015 -0.02852
47 -4.5883 -0.04651
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6366 2.00000
2 -16.2704 2.00000
3 -16.2615 2.00000
4 -16.2177 2.00000
5 -12.5955 2.00000
6 -12.3609 2.00000
7 -11.7334 2.00000
8 -11.7188 2.00000
9 -11.6665 2.00000
10 -11.5913 2.00000
11 -7.2507 2.00000
12 -7.0072 2.00000
13 -5.3446 2.00055
14 -5.2707 2.00316
15 -5.1531 2.02580
16 -5.1365 2.03218
17 -5.1198 2.03937
18 -5.0421 2.06986
19 -5.0334 2.07082
20 -4.9790 2.04353
21 -4.9542 2.00197
22 -4.9336 1.94837
23 -4.9263 1.92440
24 -4.9115 1.86844
25 -4.8799 1.71219
26 -4.8710 1.65890
27 -4.8480 1.50556
28 -4.8374 1.42739
29 -4.8230 1.31559
30 -4.8095 1.20619
31 -4.8022 1.14590
32 -4.7891 1.03524
33 -4.7715 0.88654
34 -4.7552 0.75194
35 -4.7510 0.71768
36 -4.7427 0.65133
37 -4.7298 0.55276
38 -4.7237 0.50821
39 -4.7093 0.40811
40 -4.6981 0.33624
41 -4.6694 0.18071
42 -4.6612 0.14370
43 -4.6312 0.03681
44 -4.6223 0.01350
45 -4.6186 0.00461
46 -4.6041 -0.02418
47 -4.5832 -0.05197
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6366 2.00000
2 -16.2704 2.00000
3 -16.2615 2.00000
4 -16.2177 2.00000
5 -12.5955 2.00000
6 -12.3610 2.00000
7 -11.7333 2.00000
8 -11.7188 2.00000
9 -11.6666 2.00000
10 -11.5913 2.00000
11 -7.2507 2.00000
12 -7.0072 2.00000
13 -5.3131 2.00121
14 -5.2535 2.00454
15 -5.2020 2.01201
16 -5.1645 2.02193
17 -5.0903 2.05286
18 -5.0688 2.06208
19 -5.0333 2.07083
20 -4.9864 2.05180
21 -4.9713 2.03309
22 -4.9373 1.95922
23 -4.9147 1.88148
24 -4.8927 1.78140
25 -4.8771 1.69588
26 -4.8681 1.64077
27 -4.8637 1.61314
28 -4.8342 1.40332
29 -4.8201 1.29250
30 -4.8084 1.19703
31 -4.8002 1.12913
32 -4.7830 0.98384
33 -4.7697 0.87149
34 -4.7594 0.78636
35 -4.7496 0.70626
36 -4.7325 0.57259
37 -4.7231 0.50374
38 -4.7186 0.47141
39 -4.7089 0.40526
40 -4.6775 0.22033
41 -4.6695 0.18129
42 -4.6509 0.10189
43 -4.6386 0.05920
44 -4.6221 0.01290
45 -4.6180 0.00338
46 -4.6121 -0.00926
47 -4.5881 -0.04677
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6365 2.00000
2 -16.2704 2.00000
3 -16.2615 2.00000
4 -16.2177 2.00000
5 -12.5955 2.00000
6 -12.3609 2.00000
7 -11.7333 2.00000
8 -11.7188 2.00000
9 -11.6666 2.00000
10 -11.5913 2.00000
11 -7.2507 2.00000
12 -7.0071 2.00000
13 -5.3331 2.00074
14 -5.2740 2.00294
15 -5.2050 2.01140
16 -5.1261 2.03659
17 -5.0687 2.06211
18 -5.0488 2.06849
19 -5.0401 2.07017
20 -4.9890 2.05421
21 -4.9639 2.02109
22 -4.9289 1.93344
23 -4.9200 1.90213
24 -4.8969 1.80224
25 -4.8743 1.67914
26 -4.8623 1.60381
27 -4.8519 1.53327
28 -4.8338 1.40056
29 -4.8233 1.31799
30 -4.8072 1.18750
31 -4.8046 1.16553
32 -4.7880 1.02651
33 -4.7781 0.94267
34 -4.7655 0.83681
35 -4.7550 0.75019
36 -4.7433 0.65587
37 -4.7272 0.53375
38 -4.7173 0.46217
39 -4.7053 0.38186
40 -4.6960 0.32354
41 -4.6822 0.24535
42 -4.6585 0.13206
43 -4.6448 0.08002
44 -4.6354 0.04909
45 -4.6258 0.02218
46 -4.5874 -0.04753
47 -4.5648 -0.06534
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.472 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466
total augmentation occupancy for first ion, spin component: 1
2.693 -0.321 -0.012 -0.007 0.017 0.001 0.001 -0.003
-0.321 0.041 0.011 0.003 -0.010 -0.000 -0.000 0.001
-0.012 0.011 1.018 0.028 0.012 -0.001 -0.001 -0.000
-0.007 0.003 0.028 1.001 -0.009 -0.001 -0.002 0.000
0.017 -0.010 0.012 -0.009 1.027 -0.000 0.000 -0.002
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.001 -0.000 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -244.87701 -172.38760 -342.58715 -37.90499 -12.51456 0.22970
Hartree 321.65518 405.29317 263.56272 -27.50682 -12.26704 10.32500
E(xc) -193.32079 -193.23833 -193.38230 0.01103 -0.07077 -0.04141
Local -711.97135 -866.40727 -542.13980 68.95367 24.91493 -2.31465
n-local 173.72765 167.89311 163.54491 -1.30184 0.38761 -3.74345
augment -34.92086 -33.59864 -32.33400 0.26563 -0.03621 0.98273
Kinetic 667.41115 668.79167 663.84877 -2.87453 0.91893 -4.55289
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8267366 -18.1846000 -14.0175529 -0.3578413 1.3328824 0.8850216
in kB -12.4812111 -13.4884046 -10.3975025 -0.2654283 0.9886639 0.6564637
external PRESSURE = -12.1223727 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+02 -.155E+01 -.411E+01 -.112E+02 0.183E+01 0.413E+01 0.645E-01 -.313E+00 0.114E-01 0.374E-02 -.916E-02 0.253E-02
0.106E+02 -.120E+01 -.422E+01 -.108E+02 0.140E+01 0.399E+01 0.186E+00 -.228E+00 0.312E+00 0.179E-01 0.221E-01 -.136E-02
-.299E+02 -.815E+01 -.718E+00 0.298E+02 0.844E+01 0.558E+00 0.177E-01 -.308E+00 0.197E+00 -.915E-02 0.128E-01 -.624E-02
0.116E+00 0.506E+01 -.477E+00 -.272E+00 -.490E+01 0.865E+00 0.113E+00 -.162E+00 -.490E+00 0.487E-02 0.424E-02 -.169E-02
0.344E+01 0.165E+02 -.439E+01 -.626E+01 -.184E+02 0.585E+01 0.279E+01 0.186E+01 -.150E+01 -.387E-03 0.174E-02 0.105E-02
-.673E+01 -.198E+01 -.487E+01 0.686E+01 0.198E+01 0.465E+01 -.845E-01 -.148E-01 0.280E+00 -.525E-02 0.624E-02 0.165E-04
-.751E+01 0.404E+01 -.403E-01 0.767E+01 -.434E+01 0.490E+00 -.196E+00 0.385E+00 -.597E+00 -.836E-03 -.873E-02 0.252E-02
0.406E+01 0.304E+01 0.917E+00 -.408E+01 -.287E+01 -.915E+00 0.702E-01 -.222E+00 -.131E-02 -.377E-02 -.223E-02 -.217E-02
0.310E+02 -.157E+02 0.358E+01 -.337E+02 0.172E+02 -.259E+01 0.267E+01 -.155E+01 -.947E+00 0.652E-03 0.478E-03 -.681E-04
0.113E+01 0.811E+01 0.493E+01 -.740E+00 -.787E+01 -.475E+01 -.485E+00 -.234E+00 -.157E+00 0.441E-01 -.363E-02 0.206E-02
-.836E+01 0.557E+01 0.826E+01 0.107E+02 -.748E+01 -.894E+01 -.230E+01 0.189E+01 0.665E+00 -.304E-03 0.299E-02 -.943E-03
-.287E+01 -.107E+01 0.146E+01 0.285E+01 0.107E+01 -.145E+01 -.139E-01 0.199E-01 -.177E-01 -.138E-02 -.209E-03 0.273E-03
-.195E+02 -.350E+01 0.555E+01 0.220E+02 0.466E+01 -.635E+01 -.256E+01 -.115E+01 0.792E+00 -.147E-02 0.767E-03 0.949E-03
0.192E+01 0.624E-01 -.104E+01 -.186E+01 -.131E+00 0.111E+01 -.132E-01 0.106E-01 -.135E-01 0.487E-03 -.123E-02 -.131E-03
-.163E+01 -.174E+01 0.114E+01 0.158E+01 0.183E+01 -.119E+01 0.125E-01 0.454E-01 0.591E-01 0.999E-03 -.638E-03 -.171E-02
-.517E+01 -.429E+01 0.145E+01 0.515E+01 0.423E+01 -.144E+01 -.271E-01 0.103E+00 -.153E-01 0.339E-02 -.164E-02 -.113E-02
-.259E+01 -.142E+01 -.298E+01 0.260E+01 0.138E+01 0.298E+01 0.101E-02 -.389E-02 0.423E-01 0.480E-03 -.562E-03 0.109E-02
0.214E+01 -.564E+00 -.221E+01 -.213E+01 0.518E+00 0.219E+01 -.166E-01 0.262E-01 -.727E-02 -.216E-02 -.130E-02 0.300E-02
0.635E+01 0.589E+00 0.250E+00 -.630E+01 -.630E+00 -.238E+00 -.109E-01 0.177E-01 -.183E-01 -.421E-03 0.420E-03 0.450E-03
0.285E+01 -.178E+00 -.190E+01 -.291E+01 0.209E+00 0.184E+01 -.220E-01 -.285E-01 0.559E-02 0.121E-02 0.103E-02 0.728E-03
-.880E+00 -.721E+00 0.720E+00 0.856E+00 0.747E+00 -.723E+00 -.834E-02 -.291E-01 0.341E-02 -.136E-02 0.165E-02 -.752E-03
0.188E+01 -.639E+00 0.132E+01 -.188E+01 0.545E+00 -.130E+01 0.466E-02 -.271E-02 -.582E-02 0.458E-03 0.168E-02 -.199E-04
0.158E+01 -.156E+01 -.321E+01 -.162E+01 0.153E+01 0.314E+01 0.293E-01 0.399E-01 0.750E-02 0.181E-02 -.187E-02 -.177E-04
0.329E+01 0.633E+00 -.235E+01 -.319E+01 -.617E+00 0.224E+01 -.266E-01 -.386E-01 0.454E-02 -.817E-03 0.104E-02 0.600E-03
0.531E+01 0.392E+00 0.834E+00 -.523E+01 -.429E+00 -.763E+00 0.136E-01 0.352E-01 -.526E-01 0.132E-02 -.974E-03 -.308E-03
-.130E+01 0.809E+00 -.619E+00 0.140E+01 -.832E+00 0.701E+00 0.641E-02 0.891E-01 0.119E-01 -.132E-02 -.240E-02 0.199E-03
-.179E+01 -.135E+01 -.268E+01 0.175E+01 0.143E+01 0.263E+01 -.172E-01 -.397E-01 0.317E-01 -.285E-02 0.643E-03 0.473E-03
0.498E+01 -.917E+00 0.383E+01 -.494E+01 0.980E+00 -.381E+01 0.182E-01 -.378E-01 0.302E-01 0.596E-03 -.176E-02 -.230E-03
-.392E+01 0.153E+01 0.292E+01 0.397E+01 -.153E+01 -.289E+01 -.316E-01 -.352E-01 0.408E-02 -.153E-02 -.170E-03 0.893E-03
-----------------------------------------------------------------------------------------------
-.231E+00 -.151E+00 0.136E+01 -.244E-13 0.910E-14 0.311E-14 0.183E+00 0.126E+00 -.136E+01 0.490E-01 0.213E-01 0.677E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.38271 12.29536 6.14607 -0.019377 -0.047192 0.032321
14.52351 7.09935 9.89584 0.010012 -0.006970 0.082430
6.60550 5.37560 5.21779 -0.039422 -0.004658 0.030540
1.82823 3.43038 11.30642 -0.038194 0.005709 -0.103797
4.26520 1.08441 5.27355 -0.037233 -0.002320 -0.029642
7.75726 2.88004 10.64763 0.044497 -0.010818 0.059540
4.67023 -0.72024 11.55883 -0.027123 0.078102 -0.144221
10.19617 0.02009 6.66611 0.044991 -0.057507 -0.001424
0.04466 8.50165 3.83082 0.000700 0.006161 0.042877
2.73874 5.43649 4.32799 -0.054239 0.004726 0.021229
1.20352 7.55847 3.47026 0.054163 -0.017509 -0.017007
7.96764 7.90638 1.74035 -0.042805 0.024840 -0.005697
5.62568 1.68259 4.85885 -0.053049 0.007987 -0.004823
12.01693 12.28018 11.73071 0.052933 -0.059563 0.059623
1.71016 8.65084 0.34381 -0.035565 0.135872 0.008479
4.52966 8.75761 4.03648 -0.045477 0.033341 -0.007547
3.71661 7.25777 8.42225 0.010772 -0.036103 0.038607
10.46660 8.87474 10.51012 -0.006361 -0.020393 -0.020031
14.33397 4.24407 5.35531 0.040050 -0.023683 -0.005488
13.05905 2.82548 8.52232 -0.077258 0.003350 -0.055588
10.50351 4.98374 6.13366 -0.033532 -0.001238 -0.000160
11.91934 3.03155 2.45320 0.004308 -0.094965 0.012605
-0.10417 10.96188 9.73009 -0.011582 0.009989 -0.064619
11.41129 5.16738 10.63326 0.067560 -0.020875 -0.107537
12.54147 8.17679 6.90999 0.092405 -0.003469 0.018968
7.06580 9.93527 8.38688 0.100066 0.064078 0.094348
7.66950 6.82703 8.91529 -0.065086 0.040804 -0.009871
12.76559 -0.76305 3.14570 0.052564 0.022934 0.049268
8.06501 1.72706 3.10740 0.011283 -0.030628 0.026616
-----------------------------------------------------------------------------------
total drift: 0.001001 -0.004416 -0.002279
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.4979402166 eV
energy without entropy= -20.9464633757 energy(sigma->0) = -21.31411460
d Force =-0.1318847E-02[-0.107E-02,-0.157E-02] d Energy =-0.1317833E-02-0.101E-05
d Force = 0.9642625E-01[ 0.949E-01, 0.980E-01] d Ewald = 0.9642562E-01 0.632E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.990E-02 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 88.5242
eigenvalue spectrum of G is335.6484178.5309178.5309 30.9417 20.5123 20.5123 15.0347 12.0680 4.9388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.7408443E-02 (-0.1600100E+00)
number of electron 63.9999965 magnetization
augmentation part -0.5574501 magnetization
free energy = -0.214905303777E+02 energy without entropy= -0.209376548877E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.2909932E-01 (-0.9037775E-02)
number of electron 63.9999967 magnetization
augmentation part -0.3780440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0339
0.0339
free energy = -0.215196296988E+02 energy without entropy= -0.210237553612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) : 0.2941170E-01 (-0.5590290E-02)
number of electron 63.9999965 magnetization
augmentation part -0.5839623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0668
0.1079 0.0256
free energy = -0.214902179971E+02 energy without entropy= -0.209283382715E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.9191450E-02 (-0.3437068E-02)
number of electron 63.9999963 magnetization
augmentation part -0.5673296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1100
0.2809 0.0300 0.0191
free energy = -0.214994094473E+02 energy without entropy= -0.209531585248E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6344882E-02 (-0.2110725E-02)
number of electron 63.9999965 magnetization
augmentation part -0.5493256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1429
0.4314 0.0918 0.0297 0.0188
free energy = -0.214930645656E+02 energy without entropy= -0.209405503148E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4548417E-02 (-0.1547186E-02)
number of electron 63.9999966 magnetization
augmentation part -0.5611115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1407
0.5200 0.1124 0.0297 0.0187 0.0224
free energy = -0.214976129827E+02 energy without entropy= -0.209412221280E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) : 0.3803528E-02 (-0.1323020E-02)
number of electron 63.9999964 magnetization
augmentation part -0.5474836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1464
0.5948 0.1440 0.0717 0.0298 0.0186 0.0195
free energy = -0.214938094546E+02 energy without entropy= -0.209480248219E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2378088E-02 (-0.1047218E-02)
number of electron 63.9999965 magnetization
augmentation part -0.5485204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1380
0.6271 0.1676 0.0842 0.0298 0.0213 0.0188 0.0175
free energy = -0.214961875425E+02 energy without entropy= -0.209465681787E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) : 0.3026926E-02 (-0.6702841E-03)
number of electron 63.9999965 magnetization
augmentation part -0.5518577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1421
0.5940 0.2400 0.1363 0.0797 0.0298 0.0210 0.0186 0.0171
free energy = -0.214931606166E+02 energy without entropy= -0.209416523847E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9763580E-03 (-0.1064015E-03)
number of electron 63.9999965 magnetization
augmentation part -0.5516937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1696
0.5552 0.5552 0.1554 0.0985 0.0757 0.0298 0.0210 0.0187 0.0171
free energy = -0.214941369746E+02 energy without entropy= -0.209416592590E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 11) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1412968E-04 (-0.7263843E-04)
number of electron 63.9999965 magnetization
augmentation part -0.5502908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2070
0.7557 0.7557 0.1684 0.1420 0.0889 0.0729 0.0298 0.0210 0.0186 0.0172
free energy = -0.214941511043E+02 energy without entropy= -0.209435475895E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3906052E-04 (-0.4680893E-04)
number of electron 63.9999965 magnetization
augmentation part -0.5535474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2520
1.0130 1.0130 0.2342 0.1629 0.1073 0.0844 0.0709 0.0298 0.0210 0.0186
0.0172
free energy = -0.214941120438E+02 energy without entropy= -0.209415460594E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 13) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.2941843E-04 (-0.2232147E-04)
number of electron 63.9999965 magnetization
augmentation part -0.5517796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2872
1.2285 1.2285 0.3269 0.1793 0.1483 0.0959 0.0830 0.0700 0.0298 0.0210
0.0186 0.0172
free energy = -0.214940826253E+02 energy without entropy= -0.209423424998E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 14) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2630548E-05 (-0.9483632E-05)
number of electron 63.9999965 magnetization
augmentation part -0.5517796 magnetization
free energy = -0.214940852559E+02 energy without entropy= -0.209416896669E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8085 2 -74.0176 3 -73.9798 4 -96.2095 5 -95.7092
6 -96.1338 7 -96.0894 8 -96.3604 9 -95.6609 10 -78.8853
11 -40.7780 12 -40.5092 13 -41.0845 14 -40.5906 15 -40.2615
16 -40.4385 17 -40.5657 18 -40.7090 19 -40.7606 20 -40.5815
21 -40.6651 22 -40.6228 23 -40.6736 24 -40.6591 25 -40.4864
26 -40.2496 27 -40.6637 28 -40.3940 29 -40.1164
E-fermi : -4.7846 XC(G=0): -3.4135 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6362 2.00000
2 -16.2707 2.00000
3 -16.2619 2.00000
4 -16.2174 2.00000
5 -12.5954 2.00000
6 -12.3607 2.00000
7 -11.7336 2.00000
8 -11.7191 2.00000
9 -11.6658 2.00000
10 -11.5894 2.00000
11 -7.2508 2.00000
12 -7.0075 2.00000
13 -5.3111 2.00126
14 -5.2646 2.00358
15 -5.2198 2.00870
16 -5.0991 2.04870
17 -5.0953 2.05044
18 -5.0757 2.05917
19 -5.0325 2.07085
20 -5.0047 2.06530
21 -4.9660 2.02524
22 -4.9428 1.97547
23 -4.9232 1.91486
24 -4.8974 1.80628
25 -4.8855 1.74483
26 -4.8689 1.64794
27 -4.8496 1.51921
28 -4.8375 1.43097
29 -4.8175 1.27414
30 -4.8097 1.21055
31 -4.8031 1.15592
32 -4.7948 1.08595
33 -4.7745 0.91451
34 -4.7612 0.80313
35 -4.7577 0.77462
36 -4.7424 0.65146
37 -4.7223 0.50013
38 -4.6970 0.33152
39 -4.6914 0.29824
40 -4.6722 0.19540
41 -4.6687 0.17852
42 -4.6597 0.13837
43 -4.6438 0.07753
44 -4.6307 0.03631
45 -4.6206 0.01009
46 -4.6013 -0.02828
47 -4.5876 -0.04704
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6361 2.00000
2 -16.2707 2.00000
3 -16.2618 2.00000
4 -16.2174 2.00000
5 -12.5954 2.00000
6 -12.3607 2.00000
7 -11.7336 2.00000
8 -11.7190 2.00000
9 -11.6658 2.00000
10 -11.5895 2.00000
11 -7.2507 2.00000
12 -7.0075 2.00000
13 -5.3439 2.00056
14 -5.2698 2.00320
15 -5.1525 2.02594
16 -5.1360 2.03229
17 -5.1204 2.03894
18 -5.0426 2.06973
19 -5.0332 2.07082
20 -4.9792 2.04412
21 -4.9536 2.00139
22 -4.9331 1.94766
23 -4.9257 1.92355
24 -4.9111 1.86827
25 -4.8796 1.71197
26 -4.8704 1.65724
27 -4.8470 1.50031
28 -4.8368 1.42533
29 -4.8219 1.30928
30 -4.8090 1.20434
31 -4.8032 1.15691
32 -4.7891 1.03766
33 -4.7712 0.88675
34 -4.7548 0.75088
35 -4.7513 0.72209
36 -4.7427 0.65374
37 -4.7289 0.54825
38 -4.7237 0.50984
39 -4.7095 0.41141
40 -4.6982 0.33883
41 -4.6692 0.18090
42 -4.6615 0.14633
43 -4.6308 0.03666
44 -4.6219 0.01319
45 -4.6185 0.00509
46 -4.6035 -0.02469
47 -4.5825 -0.05235
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6361 2.00000
2 -16.2707 2.00000
3 -16.2618 2.00000
4 -16.2174 2.00000
5 -12.5954 2.00000
6 -12.3607 2.00000
7 -11.7336 2.00000
8 -11.7191 2.00000
9 -11.6658 2.00000
10 -11.5894 2.00000
11 -7.2508 2.00000
12 -7.0074 2.00000
13 -5.3127 2.00121
14 -5.2520 2.00465
15 -5.2020 2.01195
16 -5.1640 2.02199
17 -5.0904 2.05269
18 -5.0688 2.06198
19 -5.0324 2.07086
20 -4.9857 2.05139
21 -4.9724 2.03509
22 -4.9394 1.96604
23 -4.9140 1.87996
24 -4.8922 1.78055
25 -4.8765 1.69388
26 -4.8674 1.63878
27 -4.8629 1.60979
28 -4.8341 1.40500
29 -4.8192 1.28790
30 -4.8085 1.20074
31 -4.7996 1.12686
32 -4.7828 0.98470
33 -4.7694 0.87148
34 -4.7589 0.78448
35 -4.7486 0.70103
36 -4.7322 0.57304
37 -4.7227 0.50265
38 -4.7176 0.46688
39 -4.7090 0.40826
40 -4.6779 0.22384
41 -4.6700 0.18478
42 -4.6508 0.10275
43 -4.6380 0.05832
44 -4.6219 0.01316
45 -4.6179 0.00378
46 -4.6119 -0.00916
47 -4.5869 -0.04785
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6360 2.00000
2 -16.2706 2.00000
3 -16.2618 2.00000
4 -16.2174 2.00000
5 -12.5953 2.00000
6 -12.3607 2.00000
7 -11.7336 2.00000
8 -11.7190 2.00000
9 -11.6658 2.00000
10 -11.5895 2.00000
11 -7.2507 2.00000
12 -7.0074 2.00000
13 -5.3322 2.00075
14 -5.2732 2.00298
15 -5.2047 2.01140
16 -5.1256 2.03666
17 -5.0679 2.06232
18 -5.0492 2.06833
19 -5.0411 2.06996
20 -4.9886 2.05416
21 -4.9627 2.01934
22 -4.9304 1.93905
23 -4.9192 1.90032
24 -4.8975 1.80701
25 -4.8733 1.67477
26 -4.8619 1.60287
27 -4.8509 1.52813
28 -4.8331 1.39721
29 -4.8226 1.31499
30 -4.8069 1.18760
31 -4.8048 1.16998
32 -4.7881 1.02923
33 -4.7778 0.94267
34 -4.7649 0.83424
35 -4.7554 0.75585
36 -4.7429 0.65566
37 -4.7265 0.53081
38 -4.7169 0.46186
39 -4.7047 0.38000
40 -4.6965 0.32880
41 -4.6823 0.24704
42 -4.6585 0.13355
43 -4.6446 0.08013
44 -4.6351 0.04936
45 -4.6257 0.02267
46 -4.5867 -0.04807
47 -4.5644 -0.06537
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.472 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466
total augmentation occupancy for first ion, spin component: 1
2.693 -0.320 -0.012 -0.007 0.017 0.001 0.001 -0.003
-0.320 0.041 0.011 0.003 -0.010 -0.000 -0.000 0.000
-0.012 0.011 1.018 0.028 0.012 -0.001 -0.001 -0.000
-0.007 0.003 0.028 1.000 -0.009 -0.001 -0.002 0.000
0.017 -0.010 0.012 -0.009 1.028 -0.000 0.000 -0.002
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -244.03034 -173.23564 -342.80175 -37.86645 -12.16386 0.55491
Hartree 322.31813 404.53719 263.27318 -27.53843 -12.04693 10.65611
E(xc) -193.32153 -193.23627 -193.37935 0.00975 -0.07046 -0.04091
Local -713.60885 -864.77557 -541.62312 68.90830 24.30552 -2.98138
n-local 173.79005 167.86729 163.56473 -1.27811 0.39789 -3.72887
augment -34.93790 -33.59578 -32.34318 0.26089 -0.03934 0.97923
Kinetic 667.48687 668.75539 663.77964 -2.84870 0.92369 -4.59176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8342764 -18.2140941 -14.0605585 -0.3527505 1.3065096 0.8473230
in kB -12.4868037 -13.5102818 -10.4294019 -0.2616522 0.9691019 0.6285008
external PRESSURE = -12.1421625 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+02 -.160E+01 -.413E+01 -.112E+02 0.188E+01 0.416E+01 0.570E-01 -.317E+00 0.172E-01 0.272E-01 -.139E-01 -.826E-02
0.106E+02 -.108E+01 -.422E+01 -.108E+02 0.128E+01 0.400E+01 0.192E+00 -.190E+00 0.309E+00 0.285E-01 -.143E-03 -.105E-02
-.301E+02 -.815E+01 -.864E+00 0.301E+02 0.845E+01 0.706E+00 -.120E-01 -.309E+00 0.191E+00 -.546E-02 0.663E-02 -.524E-02
0.204E+00 0.502E+01 -.330E+00 -.378E+00 -.485E+01 0.708E+00 0.128E+00 -.178E+00 -.476E+00 0.145E-01 0.512E-02 0.115E-02
0.359E+01 0.166E+02 -.440E+01 -.644E+01 -.185E+02 0.583E+01 0.281E+01 0.185E+01 -.146E+01 0.513E-02 -.111E-01 -.333E-02
-.673E+01 -.196E+01 -.478E+01 0.688E+01 0.196E+01 0.455E+01 -.890E-01 -.828E-02 0.280E+00 -.979E-02 -.598E-02 0.643E-02
-.746E+01 0.408E+01 0.314E-01 0.761E+01 -.438E+01 0.428E+00 -.184E+00 0.398E+00 -.610E+00 0.782E-02 -.158E-01 0.461E-02
0.401E+01 0.304E+01 0.877E+00 -.402E+01 -.288E+01 -.862E+00 0.668E-01 -.214E+00 -.186E-01 -.137E-01 -.104E-03 -.712E-02
0.310E+02 -.156E+02 0.350E+01 -.337E+02 0.171E+02 -.249E+01 0.269E+01 -.154E+01 -.956E+00 0.227E-01 0.691E-02 -.358E-02
0.149E+01 0.795E+01 0.495E+01 -.107E+01 -.772E+01 -.479E+01 -.429E+00 -.243E+00 -.159E+00 -.288E-01 0.173E-01 0.136E-01
-.839E+01 0.556E+01 0.830E+01 0.107E+02 -.744E+01 -.899E+01 -.230E+01 0.188E+01 0.675E+00 0.820E-02 -.502E-03 0.131E-02
-.288E+01 -.106E+01 0.145E+01 0.285E+01 0.106E+01 -.144E+01 -.139E-01 0.202E-01 -.180E-01 -.470E-02 0.172E-02 0.731E-03
-.195E+02 -.345E+01 0.544E+01 0.220E+02 0.461E+01 -.622E+01 -.257E+01 -.115E+01 0.781E+00 -.292E-02 -.433E-02 -.240E-02
0.191E+01 0.658E-01 -.991E+00 -.184E+01 -.135E+00 0.107E+01 -.133E-01 0.108E-01 -.122E-01 -.274E-02 0.703E-03 0.243E-02
-.165E+01 -.176E+01 0.110E+01 0.159E+01 0.184E+01 -.116E+01 0.121E-01 0.441E-01 0.577E-01 0.640E-02 0.205E-02 0.139E-02
-.514E+01 -.434E+01 0.145E+01 0.512E+01 0.427E+01 -.144E+01 -.269E-01 0.102E+00 -.154E-01 0.193E-03 0.147E-02 -.854E-03
-.257E+01 -.142E+01 -.299E+01 0.258E+01 0.138E+01 0.298E+01 0.980E-03 -.352E-02 0.420E-01 0.179E-02 0.276E-02 -.505E-03
0.214E+01 -.581E+00 -.219E+01 -.213E+01 0.532E+00 0.217E+01 -.166E-01 0.259E-01 -.695E-02 -.469E-02 0.144E-02 0.252E-02
0.629E+01 0.574E+00 0.263E+00 -.625E+01 -.616E+00 -.247E+00 -.118E-01 0.178E-01 -.187E-01 0.498E-02 -.233E-03 -.202E-02
0.283E+01 -.165E+00 -.190E+01 -.289E+01 0.201E+00 0.184E+01 -.220E-01 -.279E-01 0.588E-02 -.149E-02 -.273E-02 -.605E-03
-.840E+00 -.707E+00 0.719E+00 0.826E+00 0.739E+00 -.719E+00 -.744E-02 -.287E-01 0.349E-02 -.444E-02 -.136E-02 -.229E-02
0.188E+01 -.636E+00 0.131E+01 -.187E+01 0.547E+00 -.129E+01 0.499E-02 -.244E-02 -.611E-02 -.448E-02 -.220E-02 0.148E-03
0.157E+01 -.160E+01 -.321E+01 -.161E+01 0.157E+01 0.314E+01 0.292E-01 0.391E-01 0.707E-02 0.380E-02 -.205E-02 -.761E-03
0.323E+01 0.621E+00 -.233E+01 -.314E+01 -.607E+00 0.222E+01 -.278E-01 -.396E-01 0.456E-02 -.281E-02 -.149E-02 0.243E-02
0.532E+01 0.374E+00 0.829E+00 -.524E+01 -.421E+00 -.757E+00 0.147E-01 0.337E-01 -.531E-01 0.879E-03 0.314E-02 -.169E-02
-.131E+01 0.796E+00 -.608E+00 0.141E+01 -.821E+00 0.693E+00 0.584E-02 0.888E-01 0.125E-01 -.531E-02 0.371E-04 -.120E-03
-.179E+01 -.136E+01 -.266E+01 0.175E+01 0.144E+01 0.262E+01 -.172E-01 -.400E-01 0.318E-01 -.751E-02 0.111E-02 0.127E-02
0.496E+01 -.917E+00 0.383E+01 -.493E+01 0.975E+00 -.381E+01 0.183E-01 -.383E-01 0.303E-01 -.327E-03 0.749E-03 0.582E-03
-.394E+01 0.153E+01 0.292E+01 0.398E+01 -.152E+01 -.289E+01 -.316E-01 -.356E-01 0.466E-02 -.170E-02 -.148E-02 -.168E-02
-----------------------------------------------------------------------------------------------
-.296E+00 -.132E+00 0.136E+01 0.240E-13 0.666E-15 -.178E-14 0.260E+00 0.141E+00 -.136E+01 0.313E-01 -.123E-01 -.291E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.37732 12.29583 6.14430 -0.022346 -0.047938 0.034108
14.52272 7.10834 9.89699 0.014886 0.009245 0.081200
6.59801 5.37681 5.21640 -0.053131 -0.004130 0.027798
1.83477 3.42496 11.31520 -0.031939 -0.004453 -0.096459
4.26622 1.08779 5.26783 -0.034765 0.002615 -0.032878
7.76004 2.88494 10.65357 0.043206 -0.007502 0.057733
4.68395 -0.72092 11.56296 -0.022346 0.082386 -0.146534
10.19119 0.02054 6.65462 0.040096 -0.051687 -0.010427
0.04113 8.49758 3.83555 -0.001795 0.000943 0.048323
2.74981 5.43620 4.32636 -0.035615 0.004697 0.021557
1.20285 7.55893 3.46906 0.044927 -0.007272 -0.015695
7.96886 7.90731 1.73806 -0.042513 0.025893 -0.007401
5.62966 1.68350 4.86020 -0.047841 0.008219 -0.001365
12.01371 12.28464 11.74230 0.052230 -0.057159 0.066855
1.70919 8.64740 0.33856 -0.040417 0.128671 0.000524
4.53047 8.75594 4.03595 -0.044841 0.028769 -0.007743
3.71520 7.26136 8.42091 0.011087 -0.035204 0.037498
10.46923 8.87465 10.51332 -0.006174 -0.022281 -0.018143
14.32561 4.24274 5.35057 0.031502 -0.025008 -0.005354
13.05719 2.82949 8.52476 -0.077668 0.005692 -0.054665
10.50738 4.98908 6.13613 -0.025859 0.001260 0.001281
11.92189 3.03661 2.44840 0.006340 -0.094149 0.010600
-0.10633 10.96120 9.72787 -0.010314 0.004919 -0.067051
11.40654 5.16636 10.63516 0.060827 -0.026416 -0.107206
12.54377 8.16434 6.90670 0.096378 -0.010330 0.017143
7.06259 9.93274 8.38858 0.096393 0.063687 0.097301
7.66965 6.82390 8.91535 -0.064968 0.038615 -0.008848
12.76412 -0.76676 3.14423 0.052752 0.021076 0.048487
8.06263 1.72337 3.10706 0.011905 -0.033158 0.029362
-----------------------------------------------------------------------------------
total drift: -0.005156 -0.003482 0.004302
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.4940852559 eV
energy without entropy= -20.9416896669 energy(sigma->0) = -21.30995339
d Force =-0.3851954E-02[-0.312E-02,-0.459E-02] d Energy =-0.3854961E-02 0.301E-05
d Force = 0.2159574E+00[ 0.209E+00, 0.223E+00] d Ewald = 0.2159605E+00-0.315E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.959E-02 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 149.1917
eigenvalue spectrum of G is750.0375302.9642173.1339173.1339 29.0762 16.9218 16.9218 15.9409 8.8483 4.9382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.4982130E-02 (-0.1613436E-01)
number of electron 63.9999969 magnetization
augmentation part -0.5541685 magnetization
free energy = -0.214891004955E+02 energy without entropy= -0.209365941345E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 446
total energy-change (2. order) :-0.6920585E-02 (-0.1922645E-02)
number of electron 63.9999968 magnetization
augmentation part -0.4973680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0236
0.0236
free energy = -0.214960210801E+02 energy without entropy= -0.209679348781E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) : 0.8103038E-02 (-0.1424421E-02)
number of electron 63.9999969 magnetization
augmentation part -0.5540648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0492
0.0791 0.0193
free energy = -0.214879180417E+02 energy without entropy= -0.209324626338E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1938233E-02 (-0.4062137E-03)
number of electron 63.9999969 magnetization
augmentation part -0.5703423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0581
0.1289 0.0273 0.0181
free energy = -0.214898562745E+02 energy without entropy= -0.209338607176E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.3185663E-03 (-0.3009149E-03)
number of electron 63.9999969 magnetization
augmentation part -0.5506806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0848
0.2396 0.0600 0.0177 0.0220
free energy = -0.214895377082E+02 energy without entropy= -0.209389907129E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5430207E-03 (-0.3025027E-03)
number of electron 63.9999970 magnetization
augmentation part -0.5366472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1139
0.4254 0.0784 0.0282 0.0204 0.0174
free energy = -0.214900807289E+02 energy without entropy= -0.209406198346E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 659
total energy-change (2. order) : 0.6151976E-03 (-0.2220406E-03)
number of electron 63.9999969 magnetization
augmentation part -0.5508970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1079
0.4649 0.0825 0.0371 0.0253 0.0174 0.0200
free energy = -0.214894655313E+02 energy without entropy= -0.209371963390E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 8) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9166992E-04 (-0.1399618E-03)
number of electron 63.9999969 magnetization
augmentation part -0.5590950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1246
0.5506 0.1602 0.0758 0.0286 0.0212 0.0173 0.0188
free energy = -0.214895572012E+02 energy without entropy= -0.209359275623E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 9) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) : 0.8936373E-04 (-0.6127664E-04)
number of electron 63.9999969 magnetization
augmentation part -0.5511829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1376
0.5165 0.3074 0.1164 0.0745 0.0285 0.0211 0.0173 0.0187
free energy = -0.214894678375E+02 energy without entropy= -0.209382935934E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 10) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2744245E-04 (-0.1655660E-04)
number of electron 63.9999969 magnetization
augmentation part -0.5533650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1671
0.5492 0.5492 0.1561 0.0896 0.0737 0.0285 0.0211 0.0173 0.0187
free energy = -0.214894952800E+02 energy without entropy= -0.209367085959E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3250962E-05 (-0.9499026E-05)
number of electron 63.9999969 magnetization
augmentation part -0.5533650 magnetization
free energy = -0.214894920290E+02 energy without entropy= -0.209373790038E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8081 2 -74.0170 3 -73.9794 4 -96.2064 5 -95.7097
6 -96.1339 7 -96.0905 8 -96.3599 9 -95.6617 10 -78.8851
11 -40.7799 12 -40.5106 13 -41.0844 14 -40.5907 15 -40.2674
16 -40.4383 17 -40.5657 18 -40.7068 19 -40.7590 20 -40.5814
21 -40.6647 22 -40.6224 23 -40.6714 24 -40.6581 25 -40.4864
26 -40.2505 27 -40.6614 28 -40.3935 29 -40.1164
E-fermi : -4.7843 XC(G=0): -3.4136 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6361 2.00000
2 -16.2704 2.00000
3 -16.2615 2.00000
4 -16.2172 2.00000
5 -12.5953 2.00000
6 -12.3620 2.00000
7 -11.7336 2.00000
8 -11.7176 2.00000
9 -11.6658 2.00000
10 -11.5896 2.00000
11 -7.2511 2.00000
12 -7.0083 2.00000
13 -5.3106 2.00126
14 -5.2640 2.00360
15 -5.2199 2.00863
16 -5.0989 2.04863
17 -5.0944 2.05075
18 -5.0752 2.05926
19 -5.0326 2.07083
20 -5.0046 2.06539
21 -4.9660 2.02559
22 -4.9427 1.97589
23 -4.9229 1.91449
24 -4.8970 1.80553
25 -4.8854 1.74579
26 -4.8687 1.64858
27 -4.8493 1.51864
28 -4.8375 1.43262
29 -4.8173 1.27455
30 -4.8097 1.21242
31 -4.8029 1.15624
32 -4.7946 1.08698
33 -4.7743 0.91477
34 -4.7607 0.80178
35 -4.7577 0.77655
36 -4.7420 0.65046
37 -4.7221 0.50057
38 -4.6968 0.33184
39 -4.6912 0.29885
40 -4.6717 0.19414
41 -4.6682 0.17766
42 -4.6592 0.13751
43 -4.6434 0.07715
44 -4.6305 0.03654
45 -4.6202 0.00977
46 -4.6009 -0.02848
47 -4.5875 -0.04687
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6360 2.00000
2 -16.2704 2.00000
3 -16.2614 2.00000
4 -16.2172 2.00000
5 -12.5953 2.00000
6 -12.3620 2.00000
7 -11.7336 2.00000
8 -11.7176 2.00000
9 -11.6658 2.00000
10 -11.5897 2.00000
11 -7.2510 2.00000
12 -7.0083 2.00000
13 -5.3434 2.00056
14 -5.2693 2.00322
15 -5.1524 2.02587
16 -5.1358 2.03225
17 -5.1202 2.03893
18 -5.0425 2.06969
19 -5.0330 2.07081
20 -4.9790 2.04430
21 -4.9533 2.00130
22 -4.9330 1.94808
23 -4.9255 1.92391
24 -4.9107 1.86771
25 -4.8795 1.71281
26 -4.8700 1.65627
27 -4.8465 1.49921
28 -4.8368 1.42738
29 -4.8215 1.30847
30 -4.8084 1.20207
31 -4.8030 1.15728
32 -4.7888 1.03761
33 -4.7709 0.88634
34 -4.7544 0.74982
35 -4.7511 0.72302
36 -4.7425 0.65448
37 -4.7286 0.54825
38 -4.7236 0.51131
39 -4.7093 0.41168
40 -4.6978 0.33804
41 -4.6686 0.17944
42 -4.6610 0.14543
43 -4.6308 0.03740
44 -4.6214 0.01266
45 -4.6182 0.00497
46 -4.6035 -0.02418
47 -4.5823 -0.05234
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6360 2.00000
2 -16.2704 2.00000
3 -16.2614 2.00000
4 -16.2172 2.00000
5 -12.5953 2.00000
6 -12.3620 2.00000
7 -11.7335 2.00000
8 -11.7177 2.00000
9 -11.6658 2.00000
10 -11.5896 2.00000
11 -7.2511 2.00000
12 -7.0082 2.00000
13 -5.3121 2.00122
14 -5.2514 2.00468
15 -5.2018 2.01194
16 -5.1642 2.02184
17 -5.0898 2.05282
18 -5.0686 2.06195
19 -5.0322 2.07085
20 -4.9856 2.05152
21 -4.9722 2.03532
22 -4.9393 1.96672
23 -4.9134 1.87877
24 -4.8918 1.77986
25 -4.8764 1.69515
26 -4.8674 1.63989
27 -4.8626 1.60961
28 -4.8340 1.40624
29 -4.8188 1.28645
30 -4.8085 1.20266
31 -4.7993 1.12601
32 -4.7825 0.98437
33 -4.7691 0.87164
34 -4.7588 0.78574
35 -4.7485 0.70187
36 -4.7319 0.57297
37 -4.7224 0.50263
38 -4.7173 0.46644
39 -4.7088 0.40818
40 -4.6777 0.22438
41 -4.6693 0.18272
42 -4.6504 0.10210
43 -4.6376 0.05786
44 -4.6218 0.01355
45 -4.6178 0.00420
46 -4.6118 -0.00888
47 -4.5865 -0.04799
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6359 2.00000
2 -16.2704 2.00000
3 -16.2614 2.00000
4 -16.2171 2.00000
5 -12.5953 2.00000
6 -12.3620 2.00000
7 -11.7335 2.00000
8 -11.7176 2.00000
9 -11.6658 2.00000
10 -11.5897 2.00000
11 -7.2511 2.00000
12 -7.0082 2.00000
13 -5.3316 2.00076
14 -5.2727 2.00299
15 -5.2044 2.01142
16 -5.1262 2.03630
17 -5.0672 2.06246
18 -5.0489 2.06833
19 -5.0413 2.06989
20 -4.9886 2.05438
21 -4.9624 2.01928
22 -4.9305 1.94043
23 -4.9187 1.89940
24 -4.8971 1.80608
25 -4.8731 1.67506
26 -4.8615 1.60206
27 -4.8505 1.52748
28 -4.8327 1.39661
29 -4.8225 1.31661
30 -4.8067 1.18807
31 -4.8046 1.17006
32 -4.7876 1.02713
33 -4.7777 0.94362
34 -4.7644 0.83211
35 -4.7553 0.75730
36 -4.7428 0.65653
37 -4.7262 0.53005
38 -4.7167 0.46196
39 -4.7045 0.38007
40 -4.6963 0.32922
41 -4.6816 0.24502
42 -4.6578 0.13171
43 -4.6446 0.08119
44 -4.6350 0.04973
45 -4.6254 0.02267
46 -4.5865 -0.04793
47 -4.5644 -0.06524
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.472 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466
total augmentation occupancy for first ion, spin component: 1
2.693 -0.320 -0.012 -0.007 0.017 0.001 0.001 -0.003
-0.320 0.041 0.011 0.003 -0.010 -0.000 -0.000 0.000
-0.012 0.011 1.018 0.028 0.012 -0.001 -0.001 -0.000
-0.007 0.003 0.028 1.000 -0.009 -0.001 -0.002 0.000
0.017 -0.010 0.012 -0.009 1.027 -0.000 0.000 -0.002
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -243.76460 -173.58642 -342.87457 -37.88458 -12.04809 0.59890
Hartree 322.65182 404.21960 263.20873 -27.50767 -12.04841 10.58917
E(xc) -193.32037 -193.23614 -193.37775 0.01093 -0.07033 -0.04143
Local -714.11601 -864.07742 -541.48305 68.91587 24.17517 -2.95035
n-local 173.74948 167.82633 163.50854 -1.28445 0.41557 -3.70999
augment -34.92976 -33.58786 -32.33128 0.26268 -0.04325 0.97485
Kinetic 667.47153 668.78301 663.81810 -2.86554 0.91634 -4.60836
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7886082 -18.1896180 -14.0619838 -0.3527644 1.2970047 0.8527845
in kB -12.4529294 -13.4921267 -10.4304591 -0.2616625 0.9620516 0.6325519
external PRESSURE = -12.1251717 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+02 -.158E+01 -.416E+01 -.112E+02 0.187E+01 0.417E+01 0.553E-01 -.316E+00 0.203E-01 0.124E-01 -.138E-01 0.524E-02
0.106E+02 -.108E+01 -.421E+01 -.108E+02 0.128E+01 0.398E+01 0.191E+00 -.184E+00 0.313E+00 0.265E-01 -.595E-02 -.495E-02
-.301E+02 -.816E+01 -.923E+00 0.301E+02 0.846E+01 0.734E+00 -.189E-01 -.308E+00 0.190E+00 -.105E-01 0.363E-02 0.259E-01
0.245E+00 0.503E+01 -.261E+00 -.409E+00 -.485E+01 0.643E+00 0.129E+00 -.182E+00 -.470E+00 0.333E-02 0.184E-02 -.704E-02
0.365E+01 0.166E+02 -.440E+01 -.650E+01 -.185E+02 0.581E+01 0.282E+01 0.185E+01 -.145E+01 -.497E-02 -.260E-02 0.383E-02
-.675E+01 -.196E+01 -.474E+01 0.689E+01 0.196E+01 0.452E+01 -.903E-01 -.897E-02 0.287E+00 -.832E-02 0.228E-02 -.456E-02
-.741E+01 0.406E+01 0.673E-01 0.758E+01 -.439E+01 0.409E+00 -.170E+00 0.405E+00 -.618E+00 -.128E-01 0.524E-02 -.755E-02
0.396E+01 0.305E+01 0.859E+00 -.399E+01 -.289E+01 -.848E+00 0.751E-01 -.208E+00 -.278E-01 -.281E-02 -.245E-03 0.393E-02
0.310E+02 -.156E+02 0.345E+01 -.337E+02 0.171E+02 -.245E+01 0.268E+01 -.155E+01 -.961E+00 0.979E-02 0.468E-02 0.513E-02
0.154E+01 0.793E+01 0.493E+01 -.112E+01 -.768E+01 -.476E+01 -.422E+00 -.243E+00 -.162E+00 -.299E-01 -.248E-02 0.187E-01
-.837E+01 0.556E+01 0.832E+01 0.107E+02 -.745E+01 -.902E+01 -.230E+01 0.188E+01 0.678E+00 0.272E-02 0.879E-03 0.298E-02
-.288E+01 -.106E+01 0.145E+01 0.286E+01 0.106E+01 -.144E+01 -.140E-01 0.203E-01 -.182E-01 -.185E-02 0.694E-04 -.414E-03
-.195E+02 -.345E+01 0.540E+01 0.220E+02 0.460E+01 -.617E+01 -.257E+01 -.115E+01 0.777E+00 -.299E-02 0.104E-03 -.780E-03
0.190E+01 0.692E-01 -.979E+00 -.183E+01 -.137E+00 0.106E+01 -.133E-01 0.107E-01 -.122E-01 0.233E-02 0.358E-03 -.111E-02
-.165E+01 -.177E+01 0.110E+01 0.160E+01 0.185E+01 -.115E+01 0.121E-01 0.438E-01 0.577E-01 0.160E-02 -.393E-03 -.264E-02
-.513E+01 -.435E+01 0.144E+01 0.512E+01 0.428E+01 -.144E+01 -.269E-01 0.102E+00 -.154E-01 -.247E-02 0.115E-02 0.402E-02
-.256E+01 -.141E+01 -.299E+01 0.257E+01 0.138E+01 0.298E+01 0.102E-02 -.317E-02 0.418E-01 -.838E-04 -.180E-02 0.685E-03
0.213E+01 -.587E+00 -.218E+01 -.212E+01 0.537E+00 0.217E+01 -.166E-01 0.258E-01 -.696E-02 0.469E-03 0.661E-03 -.266E-02
0.627E+01 0.570E+00 0.261E+00 -.623E+01 -.613E+00 -.247E+00 -.118E-01 0.179E-01 -.186E-01 0.280E-02 -.470E-03 0.316E-03
0.282E+01 -.166E+00 -.191E+01 -.288E+01 0.199E+00 0.184E+01 -.223E-01 -.281E-01 0.554E-02 0.306E-02 -.509E-03 0.316E-02
-.836E+00 -.704E+00 0.715E+00 0.822E+00 0.735E+00 -.718E+00 -.734E-02 -.285E-01 0.341E-02 -.276E-02 -.709E-03 0.100E-02
0.186E+01 -.635E+00 0.130E+01 -.186E+01 0.544E+00 -.129E+01 0.492E-02 -.240E-02 -.627E-02 0.924E-03 -.102E-02 -.107E-02
0.157E+01 -.159E+01 -.322E+01 -.161E+01 0.156E+01 0.314E+01 0.292E-01 0.394E-01 0.705E-02 0.203E-02 0.143E-02 -.639E-03
0.322E+01 0.622E+00 -.233E+01 -.314E+01 -.609E+00 0.222E+01 -.275E-01 -.393E-01 0.458E-02 0.189E-02 -.123E-03 -.891E-03
0.531E+01 0.366E+00 0.826E+00 -.523E+01 -.412E+00 -.758E+00 0.144E-01 0.337E-01 -.529E-01 0.155E-02 0.980E-03 0.186E-02
-.133E+01 0.793E+00 -.598E+00 0.142E+01 -.815E+00 0.687E+00 0.528E-02 0.887E-01 0.130E-01 -.212E-02 -.301E-02 -.724E-03
-.180E+01 -.136E+01 -.265E+01 0.175E+01 0.144E+01 0.262E+01 -.172E-01 -.402E-01 0.319E-01 -.491E-02 0.560E-03 -.201E-02
0.494E+01 -.912E+00 0.383E+01 -.491E+01 0.970E+00 -.381E+01 0.180E-01 -.382E-01 0.304E-01 0.253E-02 0.134E-02 -.494E-03
-.395E+01 0.152E+01 0.292E+01 0.399E+01 -.152E+01 -.289E+01 -.318E-01 -.356E-01 0.463E-02 -.612E-03 0.345E-03 0.641E-03
-----------------------------------------------------------------------------------------------
-.260E+00 -.145E+00 0.132E+01 0.000E+00 -.822E-14 0.888E-14 0.272E+00 0.152E+00 -.135E+01 -.130E-01 -.753E-02 0.398E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.37759 12.29775 6.14465 -0.023117 -0.047508 0.035661
14.52119 7.10712 9.89673 0.014109 0.010350 0.082111
6.59845 5.37608 5.21501 -0.055697 -0.004246 0.026996
1.83794 3.42357 11.32051 -0.031578 -0.004738 -0.094243
4.26758 1.08818 5.26631 -0.032685 0.005265 -0.035242
7.75768 2.88610 10.65399 0.042726 -0.007560 0.059529
4.68977 -0.72321 11.56511 -0.014531 0.082960 -0.149281
10.18995 0.02107 6.65208 0.044105 -0.050472 -0.012526
0.04078 8.49647 3.83654 -0.002922 0.001593 0.048300
2.75302 5.43692 4.32543 -0.031973 0.004664 0.020509
1.20207 7.55820 3.46812 0.044684 -0.008583 -0.016648
7.97053 7.90705 1.73713 -0.042670 0.026651 -0.008622
5.63208 1.68346 4.86120 -0.049588 0.006992 0.000820
12.01228 12.28630 11.74337 0.052360 -0.056967 0.068058
1.71012 8.64298 0.33628 -0.041940 0.127114 0.000193
4.53063 8.75582 4.03601 -0.045546 0.028038 -0.007703
3.71525 7.26450 8.41929 0.011316 -0.034322 0.036915
10.47012 8.87556 10.51463 -0.005935 -0.023263 -0.017777
14.32455 4.24371 5.35171 0.029717 -0.025534 -0.004430
13.05535 2.82911 8.52427 -0.078854 0.005074 -0.056283
10.50907 4.99145 6.13680 -0.024287 0.002543 0.001748
11.92150 3.03832 2.44527 0.006122 -0.094208 0.009210
-0.10634 10.96405 9.72872 -0.010806 0.006086 -0.067838
11.40552 5.16652 10.63730 0.061679 -0.025669 -0.107203
12.54064 8.16268 6.90707 0.095183 -0.011858 0.017401
7.05792 9.92986 8.38813 0.093196 0.063165 0.100527
7.67120 6.82205 8.91599 -0.065190 0.037420 -0.008277
12.76181 -0.76698 3.14312 0.051281 0.020840 0.048624
8.06114 1.72419 3.10617 0.010839 -0.033828 0.029469
-----------------------------------------------------------------------------------
total drift: -0.000677 -0.000345 0.004392
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.4894920290 eV
energy without entropy= -20.9373790038 energy(sigma->0) = -21.30545435
d Force =-0.4589818E-02[-0.452E-02,-0.466E-02] d Energy =-0.4593227E-02 0.341E-05
d Force = 0.1578577E+00[ 0.157E+00, 0.159E+00] d Ewald = 0.1578579E+00-0.181E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.964E-02 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 157.6050
eigenvalue spectrum of G is906.7568300.7147180.1550180.1550 76.5098 28.4732 15.7303 15.7303 15.6402 8.7335
5.0565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.5510312E-01 (-0.6322344E+00)
number of electron 63.9999990 magnetization
augmentation part -0.5530387 magnetization
free energy = -0.214343921639E+02 energy without entropy= -0.208769557932E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1335158E+00 (-0.4822657E-01)
number of electron 63.9999989 magnetization
augmentation part -0.5317867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0243
0.0243
free energy = -0.215679079213E+02 energy without entropy= -0.210628289209E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.1267331E+00 (-0.4364270E-01)
number of electron 63.9999993 magnetization
augmentation part -0.5070145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0575
0.0958 0.0192
free energy = -0.214411748323E+02 energy without entropy= -0.209006466629E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.2256553E-01 (-0.1175337E-01)
number of electron 63.9999988 magnetization
augmentation part -0.6512179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0828
0.2016 0.0283 0.0184
free energy = -0.214637403599E+02 energy without entropy= -0.209050574562E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1377230E-01 (-0.7653988E-02)
number of electron 63.9999989 magnetization
augmentation part -0.5925795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0895
0.2727 0.0442 0.0184 0.0227
free energy = -0.214499680605E+02 energy without entropy= -0.208806866038E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.5218097E-02 (-0.6889016E-02)
number of electron 63.9999992 magnetization
augmentation part -0.4560603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1282
0.4763 0.0982 0.0288 0.0177 0.0201
free energy = -0.214551861574E+02 energy without entropy= -0.209341601170E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3515320E-02 (-0.4146692E-02)
number of electron 63.9999989 magnetization
augmentation part -0.5527033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1228
0.5278 0.1087 0.0357 0.0271 0.0196 0.0177
free energy = -0.214516708379E+02 energy without entropy= -0.208928773408E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.7355411E-04 (-0.4122259E-02)
number of electron 63.9999991 magnetization
augmentation part -0.5808707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1375
0.6281 0.1635 0.0841 0.0292 0.0212 0.0189 0.0174
free energy = -0.214517443920E+02 energy without entropy= -0.208874411386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5251706E-02 (-0.2159006E-02)
number of electron 63.9999990 magnetization
augmentation part -0.5504837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1456
0.5918 0.2775 0.1271 0.0818 0.0290 0.0213 0.0188 0.0175
free energy = -0.214464926858E+02 energy without entropy= -0.208906783212E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 10) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.8153267E-03 (-0.4074523E-03)
number of electron 63.9999990 magnetization
augmentation part -0.5489949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2000
0.6846 0.6846 0.1566 0.1085 0.0789 0.0290 0.0212 0.0188 0.0175
free energy = -0.214473080125E+02 energy without entropy= -0.208914201448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3792662E-03 (-0.3301746E-03)
number of electron 63.9999991 magnetization
augmentation part -0.5518900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2660
1.0499 1.0499 0.1775 0.1315 0.0879 0.0764 0.0290 0.0212 0.0175 0.0188
free energy = -0.214476872787E+02 energy without entropy= -0.208911014920E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) : 0.2598959E-03 (-0.2937614E-03)
number of electron 63.9999990 magnetization
augmentation part -0.5490502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2917
1.3086 1.1784 0.2044 0.1616 0.1128 0.0834 0.0732 0.0290 0.0212 0.0175
0.0188
free energy = -0.214474273828E+02 energy without entropy= -0.208936825739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1247903E-03 (-0.1740197E-03)
number of electron 63.9999990 magnetization
augmentation part -0.5522336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3215
1.9346 0.9794 0.3055 0.1763 0.1283 0.0969 0.0800 0.0700 0.0290 0.0212
0.0175 0.0188
free energy = -0.214473025925E+02 energy without entropy= -0.208900348000E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.6058831E-04 (-0.7826297E-04)
number of electron 63.9999990 magnetization
augmentation part -0.5527222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3263
2.1022 0.9479 0.3809 0.1885 0.1660 0.1261 0.0943 0.0801 0.0697 0.0290
0.0212 0.0175 0.0188
free energy = -0.214472420042E+02 energy without entropy= -0.208908322826E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 15) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3034532E-04 (-0.4445738E-04)
number of electron 63.9999990 magnetization
augmentation part -0.5546245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3274
2.1798 0.9153 0.4673 0.2588 0.1711 0.1422 0.1186 0.0290 0.0212 0.0175
0.0188 0.0936 0.0801 0.0697
free energy = -0.214472723495E+02 energy without entropy= -0.208893717344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 16) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1129480E-04 (-0.2816044E-04)
number of electron 63.9999990 magnetization
augmentation part -0.5523346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3249
2.2179 0.8808 0.5618 0.3215 0.1684 0.1684 0.1265 0.0290 0.0175 0.0188
0.0212 0.0982 0.0929 0.0697 0.0803
free energy = -0.214472836443E+02 energy without entropy= -0.208911282129E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 17) ---------------------------------------
eigenvalue-minimisations : 365
total energy-change (2. order) : 0.2811543E-04 (-0.1768708E-04)
number of electron 63.9999990 magnetization
augmentation part -0.5530695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3398
2.2723 0.8246 0.8246 0.4284 0.2327 0.1826 0.1386 0.1234 0.0290 0.0175
0.0212 0.0188 0.0936 0.0697 0.0797 0.0797
free energy = -0.214472555288E+02 energy without entropy= -0.208903355926E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 18) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) :-0.7769100E-05 (-0.9680649E-05)
number of electron 63.9999990 magnetization
augmentation part -0.5530695 magnetization
free energy = -0.214472632979E+02 energy without entropy= -0.208907847082E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8069 2 -74.0157 3 -73.9781 4 -96.2039 5 -95.7062
6 -96.1329 7 -96.0948 8 -96.3555 9 -95.6670 10 -78.8828
11 -40.7848 12 -40.5084 13 -41.0752 14 -40.5917 15 -40.2549
16 -40.4389 17 -40.5685 18 -40.7042 19 -40.7519 20 -40.5778
21 -40.6645 22 -40.6202 23 -40.6696 24 -40.6542 25 -40.4927
26 -40.2536 27 -40.6614 28 -40.3927 29 -40.1134
E-fermi : -4.7835 XC(G=0): -3.4145 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6347 2.00000
2 -16.2698 2.00000
3 -16.2604 2.00000
4 -16.2165 2.00000
5 -12.5898 2.00000
6 -12.3698 2.00000
7 -11.7324 2.00000
8 -11.7176 2.00000
9 -11.6649 2.00000
10 -11.5932 2.00000
11 -7.2479 2.00000
12 -7.0127 2.00000
13 -5.3087 2.00130
14 -5.2590 2.00393
15 -5.2178 2.00883
16 -5.0964 2.04939
17 -5.0910 2.05188
18 -5.0719 2.06028
19 -5.0322 2.07081
20 -5.0033 2.06521
21 -4.9645 2.02449
22 -4.9408 1.97317
23 -4.9211 1.91124
24 -4.8931 1.79088
25 -4.8851 1.74902
26 -4.8677 1.64781
27 -4.8485 1.51953
28 -4.8372 1.43703
29 -4.8155 1.26767
30 -4.8089 1.21343
31 -4.8011 1.14907
32 -4.7942 1.09068
33 -4.7749 0.92753
34 -4.7602 0.80426
35 -4.7570 0.77839
36 -4.7425 0.66127
37 -4.7212 0.50032
38 -4.6972 0.34004
39 -4.6901 0.29729
40 -4.6724 0.20190
41 -4.6691 0.18623
42 -4.6585 0.13831
43 -4.6428 0.07786
44 -4.6295 0.03621
45 -4.6187 0.00825
46 -4.5987 -0.03053
47 -4.5863 -0.04713
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6346 2.00000
2 -16.2698 2.00000
3 -16.2604 2.00000
4 -16.2164 2.00000
5 -12.5898 2.00000
6 -12.3698 2.00000
7 -11.7324 2.00000
8 -11.7175 2.00000
9 -11.6649 2.00000
10 -11.5932 2.00000
11 -7.2478 2.00000
12 -7.0127 2.00000
13 -5.3397 2.00060
14 -5.2663 2.00337
15 -5.1483 2.02703
16 -5.1372 2.03134
17 -5.1160 2.04041
18 -5.0414 2.06973
19 -5.0320 2.07082
20 -4.9769 2.04277
21 -4.9499 1.99560
22 -4.9314 1.94583
23 -4.9254 1.92652
24 -4.9085 1.86207
25 -4.8776 1.70710
26 -4.8689 1.65539
27 -4.8453 1.49683
28 -4.8353 1.42283
29 -4.8193 1.29801
30 -4.8073 1.20018
31 -4.8024 1.15932
32 -4.7883 1.04094
33 -4.7708 0.89287
34 -4.7535 0.74944
35 -4.7502 0.72301
36 -4.7407 0.64725
37 -4.7298 0.56339
38 -4.7224 0.50889
39 -4.7086 0.41278
40 -4.6972 0.34017
41 -4.6679 0.18052
42 -4.6606 0.14718
43 -4.6304 0.03861
44 -4.6204 0.01238
45 -4.6163 0.00275
46 -4.6028 -0.02395
47 -4.5812 -0.05249
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6346 2.00000
2 -16.2698 2.00000
3 -16.2604 2.00000
4 -16.2164 2.00000
5 -12.5898 2.00000
6 -12.3698 2.00000
7 -11.7324 2.00000
8 -11.7176 2.00000
9 -11.6649 2.00000
10 -11.5932 2.00000
11 -7.2479 2.00000
12 -7.0127 2.00000
13 -5.3097 2.00126
14 -5.2467 2.00506
15 -5.1961 2.01296
16 -5.1642 2.02155
17 -5.0886 2.05296
18 -5.0665 2.06240
19 -5.0314 2.07085
20 -4.9840 2.05081
21 -4.9698 2.03301
22 -4.9384 1.96652
23 -4.9107 1.87106
24 -4.8899 1.77478
25 -4.8760 1.69767
26 -4.8665 1.64027
27 -4.8602 1.59956
28 -4.8332 1.40719
29 -4.8170 1.27926
30 -4.8081 1.20683
31 -4.7979 1.12216
32 -4.7822 0.98929
33 -4.7688 0.87597
34 -4.7589 0.79369
35 -4.7470 0.69689
36 -4.7314 0.57560
37 -4.7215 0.50285
38 -4.7165 0.46709
39 -4.7088 0.41454
40 -4.6774 0.22762
41 -4.6693 0.18711
42 -4.6507 0.10668
43 -4.6368 0.05812
44 -4.6204 0.01223
45 -4.6182 0.00706
46 -4.6119 -0.00671
47 -4.5841 -0.04959
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6345 2.00000
2 -16.2697 2.00000
3 -16.2604 2.00000
4 -16.2164 2.00000
5 -12.5898 2.00000
6 -12.3698 2.00000
7 -11.7324 2.00000
8 -11.7175 2.00000
9 -11.6649 2.00000
10 -11.5932 2.00000
11 -7.2478 2.00000
12 -7.0126 2.00000
13 -5.3280 2.00081
14 -5.2691 2.00317
15 -5.1998 2.01217
16 -5.1267 2.03570
17 -5.0657 2.06270
18 -5.0469 2.06859
19 -5.0417 2.06967
20 -4.9873 2.05406
21 -4.9592 2.01513
22 -4.9293 1.93933
23 -4.9157 1.89100
24 -4.8948 1.79909
25 -4.8718 1.67284
26 -4.8609 1.60396
27 -4.8490 1.52270
28 -4.8299 1.38166
29 -4.8203 1.30604
30 -4.8060 1.18929
31 -4.8034 1.16809
32 -4.7867 1.02741
33 -4.7773 0.94808
34 -4.7639 0.83524
35 -4.7562 0.77145
36 -4.7416 0.65459
37 -4.7249 0.52728
38 -4.7156 0.46097
39 -4.7040 0.38303
40 -4.6964 0.33471
41 -4.6810 0.24667
42 -4.6571 0.13229
43 -4.6446 0.08437
44 -4.6342 0.05002
45 -4.6239 0.02097
46 -4.5854 -0.04819
47 -4.5644 -0.06481
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.694 -0.321 -0.011 -0.007 0.017 0.001 0.001 -0.003
-0.321 0.041 0.010 0.003 -0.010 -0.000 -0.000 0.000
-0.011 0.010 1.016 0.027 0.012 -0.001 -0.001 -0.000
-0.007 0.003 0.027 0.999 -0.009 -0.001 -0.002 0.000
0.017 -0.010 0.012 -0.009 1.028 -0.000 0.000 -0.002
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -243.33162 -175.27677 -342.92350 -38.04431 -12.31719 1.39655
Hartree 323.13161 402.51151 263.16046 -27.50822 -12.12863 11.05534
E(xc) -193.32868 -193.24350 -193.37828 0.01289 -0.06971 -0.03916
Local -715.02918 -860.61071 -541.51080 69.11934 24.57638 -4.33515
n-local 173.74295 167.84812 163.52034 -1.34757 0.39690 -3.66686
augment -34.92578 -33.58950 -32.33989 0.27690 -0.04070 0.96239
Kinetic 667.62464 668.77036 663.91827 -2.89997 0.87985 -4.59145
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6467793 -18.1211936 -14.0841171 -0.3909378 1.2968978 0.7816713
in kB -12.3477280 -13.4413729 -10.4468765 -0.2899777 0.9619723 0.5798037
external PRESSURE = -12.0786591 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+02 -.149E+01 -.419E+01 -.111E+02 0.174E+01 0.422E+01 0.541E-01 -.296E+00 0.978E-02 -.127E-02 0.492E-02 -.486E-02
0.105E+02 -.101E+01 -.409E+01 -.106E+02 0.118E+01 0.387E+01 0.186E+00 -.133E+00 0.282E+00 -.489E-02 -.147E-03 0.521E-02
-.300E+02 -.819E+01 -.987E+00 0.299E+02 0.851E+01 0.837E+00 -.124E-01 -.312E+00 0.185E+00 0.655E-02 -.106E-01 -.921E-02
0.326E+00 0.513E+01 0.133E+00 -.486E+00 -.495E+01 0.198E+00 0.126E+00 -.176E+00 -.431E+00 0.122E-02 -.183E-02 0.120E-01
0.391E+01 0.167E+02 -.464E+01 -.676E+01 -.185E+02 0.605E+01 0.283E+01 0.185E+01 -.145E+01 0.635E-03 0.414E-02 -.599E-02
-.664E+01 -.190E+01 -.465E+01 0.676E+01 0.187E+01 0.442E+01 -.448E-01 0.355E-01 0.290E+00 -.727E-02 -.203E-02 0.637E-03
-.737E+01 0.396E+01 0.345E+00 0.752E+01 -.425E+01 0.768E-01 -.162E+00 0.345E+00 -.574E+00 -.512E-02 0.625E-02 0.114E-01
0.373E+01 0.309E+01 0.821E+00 -.377E+01 -.295E+01 -.777E+00 0.800E-01 -.189E+00 -.632E-01 -.740E-03 0.304E-02 -.534E-02
0.311E+02 -.159E+02 0.347E+01 -.337E+02 0.174E+02 -.247E+01 0.266E+01 -.157E+01 -.967E+00 0.210E-02 -.222E-02 -.758E-02
0.150E+01 0.789E+01 0.468E+01 -.111E+01 -.762E+01 -.446E+01 -.421E+00 -.252E+00 -.176E+00 0.103E-02 -.728E-02 -.248E-01
-.831E+01 0.562E+01 0.809E+01 0.107E+02 -.753E+01 -.876E+01 -.230E+01 0.189E+01 0.653E+00 0.200E-02 -.307E-02 -.201E-02
-.289E+01 -.106E+01 0.145E+01 0.286E+01 0.106E+01 -.144E+01 -.144E-01 0.208E-01 -.184E-01 0.817E-03 0.106E-02 -.209E-03
-.195E+02 -.341E+01 0.531E+01 0.220E+02 0.456E+01 -.608E+01 -.257E+01 -.114E+01 0.773E+00 -.911E-03 -.620E-03 -.785E-03
0.184E+01 0.902E-01 -.984E+00 -.177E+01 -.157E+00 0.106E+01 -.142E-01 0.102E-01 -.129E-01 0.215E-02 -.240E-02 0.831E-03
-.165E+01 -.176E+01 0.120E+01 0.159E+01 0.185E+01 -.125E+01 0.113E-01 0.436E-01 0.603E-01 -.128E-02 -.743E-03 0.281E-02
-.508E+01 -.436E+01 0.138E+01 0.507E+01 0.429E+01 -.137E+01 -.268E-01 0.103E+00 -.164E-01 -.161E-02 0.243E-04 -.157E-02
-.253E+01 -.140E+01 -.297E+01 0.254E+01 0.137E+01 0.296E+01 0.569E-03 -.211E-02 0.417E-01 -.161E-02 -.281E-02 -.497E-04
0.212E+01 -.608E+00 -.215E+01 -.211E+01 0.558E+00 0.214E+01 -.167E-01 0.258E-01 -.674E-02 0.454E-03 0.617E-03 -.219E-03
0.625E+01 0.585E+00 0.221E+00 -.621E+01 -.627E+00 -.212E+00 -.119E-01 0.192E-01 -.205E-01 -.204E-03 -.227E-03 -.179E-02
0.277E+01 -.154E+00 -.190E+01 -.283E+01 0.180E+00 0.185E+01 -.214E-01 -.281E-01 0.671E-02 0.156E-02 0.316E-03 -.135E-02
-.863E+00 -.679E+00 0.692E+00 0.848E+00 0.719E+00 -.692E+00 -.699E-02 -.279E-01 0.322E-02 0.449E-03 -.147E-02 -.155E-02
0.185E+01 -.592E+00 0.128E+01 -.184E+01 0.506E+00 -.126E+01 0.564E-02 -.157E-02 -.620E-02 0.103E-02 0.274E-03 0.275E-02
0.152E+01 -.167E+01 -.315E+01 -.156E+01 0.162E+01 0.308E+01 0.288E-01 0.376E-01 0.787E-02 0.432E-03 0.201E-02 0.633E-03
0.308E+01 0.567E+00 -.231E+01 -.301E+01 -.564E+00 0.220E+01 -.301E-01 -.404E-01 0.520E-02 0.194E-02 0.298E-02 -.147E-03
0.525E+01 0.302E+00 0.895E+00 -.517E+01 -.356E+00 -.815E+00 0.139E-01 0.328E-01 -.511E-01 -.164E-02 0.150E-03 -.514E-03
-.134E+01 0.726E+00 -.597E+00 0.142E+01 -.762E+00 0.690E+00 0.528E-02 0.877E-01 0.143E-01 0.418E-02 0.239E-02 -.432E-03
-.178E+01 -.139E+01 -.263E+01 0.172E+01 0.146E+01 0.259E+01 -.176E-01 -.409E-01 0.321E-01 0.361E-02 0.139E-02 -.329E-04
0.487E+01 -.867E+00 0.377E+01 -.485E+01 0.931E+00 -.375E+01 0.169E-01 -.366E-01 0.308E-01 0.148E-02 0.402E-03 0.758E-03
-.400E+01 0.153E+01 0.294E+01 0.404E+01 -.153E+01 -.292E+01 -.325E-01 -.360E-01 0.493E-02 0.517E-03 -.604E-04 0.254E-02
-----------------------------------------------------------------------------------------------
-.312E+00 -.234E+00 0.143E+01 -.124E-13 0.107E-13 0.844E-14 0.320E+00 0.221E+00 -.140E+01 0.558E-02 -.555E-02 -.289E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.37238 12.31086 6.13746 -0.024766 -0.040573 0.032780
14.51722 7.11533 9.88137 0.012883 0.032448 0.074256
6.61124 5.37515 5.20894 -0.053667 -0.005407 0.025279
1.84552 3.42632 11.35074 -0.032534 -0.003696 -0.087867
4.28032 1.08994 5.26439 -0.016186 0.017627 -0.044133
7.75638 2.89019 10.65139 0.061203 0.006522 0.059352
4.70989 -0.74802 11.60073 -0.015331 0.057368 -0.140609
10.17969 0.03307 6.64601 0.044369 -0.048600 -0.024788
0.04522 8.49133 3.82016 0.012214 -0.005776 0.029361
2.76235 5.43306 4.31839 -0.030541 0.003943 0.016677
1.20464 7.54703 3.46702 0.055889 -0.020404 -0.016758
7.98068 7.90322 1.73544 -0.044138 0.029485 -0.010513
5.64684 1.68353 4.86087 -0.058588 0.004139 0.004508
11.99590 12.30091 11.73431 0.049453 -0.058293 0.065458
1.71662 8.61881 0.33897 -0.044405 0.131552 0.015104
4.53922 8.75125 4.03586 -0.045952 0.028882 -0.011598
3.70632 7.27835 8.40941 0.006510 -0.028889 0.037023
10.47540 8.88372 10.52336 -0.004260 -0.022646 -0.015028
14.31830 4.25432 5.33677 0.026758 -0.022145 -0.013784
13.06496 2.82371 8.54888 -0.077177 -0.001051 -0.049616
10.51499 5.00057 6.13707 -0.021792 0.010669 0.001223
11.92230 3.06430 2.43416 0.009160 -0.086705 0.010014
-0.10999 10.96029 9.73849 -0.015061 -0.004909 -0.063552
11.38705 5.16786 10.66068 0.041889 -0.034165 -0.102226
12.51724 8.15423 6.91016 0.090599 -0.021036 0.027951
7.03590 9.90959 8.37420 0.090439 0.054538 0.106380
7.68650 6.81232 8.91746 -0.065181 0.034369 -0.006296
12.74315 -0.76897 3.13447 0.042085 0.027844 0.050390
8.05315 1.72664 3.09981 0.006129 -0.035091 0.031011
-----------------------------------------------------------------------------------
total drift: 0.013255 -0.019034 0.006503
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.4472632979 eV
energy without entropy= -20.8907847082 energy(sigma->0) = -21.26177043
d Force =-0.4230744E-01[-0.401E-01,-0.445E-01] d Energy =-0.4222873E-01-0.787E-04
d Force = 0.1306289E+01[ 0.128E+01, 0.134E+01] d Ewald = 0.1306304E+01-0.144E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.912E-02 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 171.4418
eigenvalue spectrum of G is936.8584380.0147264.0596264.0596 92.9457 36.9881 19.1570 19.1570 4.9092 14.4263
14.4263 10.3001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2370862E-01 (-0.9283948E+00)
number of electron 63.9999960 magnetization
augmentation part -0.5467787 magnetization
free energy = -0.214709641449E+02 energy without entropy= -0.209177060447E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.3064858E+00 (-0.9506211E-01)
number of electron 63.9999959 magnetization
augmentation part -0.7284680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0254
0.0254
free energy = -0.217774499442E+02 energy without entropy= -0.212563264927E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) : 0.3096917E+00 (-0.6850303E-01)
number of electron 63.9999960 magnetization
augmentation part -0.4961347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0576
0.0915 0.0236
free energy = -0.214677582136E+02 energy without entropy= -0.209338588096E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.5180254E-01 (-0.1820187E-01)
number of electron 63.9999962 magnetization
augmentation part -0.6601906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0866
0.2154 0.0245 0.0200
free energy = -0.215195607520E+02 energy without entropy= -0.209473944524E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) : 0.2267311E-01 (-0.1653855E-01)
number of electron 63.9999958 magnetization
augmentation part -0.6114796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1115
0.3588 0.0456 0.0240 0.0176
free energy = -0.214968876438E+02 energy without entropy= -0.209442675122E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1112332E-01 (-0.1047427E-01)
number of electron 63.9999961 magnetization
augmentation part -0.4450025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1471
0.5758 0.0905 0.0278 0.0244 0.0171
free energy = -0.215080109686E+02 energy without entropy= -0.209781865923E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.1418763E-01 (-0.5698062E-02)
number of electron 63.9999960 magnetization
augmentation part -0.5322105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1358
0.5991 0.0992 0.0476 0.0276 0.0243 0.0171
free energy = -0.214938233412E+02 energy without entropy= -0.209487577414E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 8) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5491676E-02 (-0.5124683E-02)
number of electron 63.9999960 magnetization
augmentation part -0.5990883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1344
0.6226 0.1498 0.0805 0.0279 0.0243 0.0171 0.0183
free energy = -0.214993150171E+02 energy without entropy= -0.209312164362E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1007792E-01 (-0.3479532E-02)
number of electron 63.9999960 magnetization
augmentation part -0.5461087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1452
0.5277 0.3559 0.1128 0.0778 0.0278 0.0243 0.0171 0.0181
free energy = -0.214892371013E+02 energy without entropy= -0.209341885128E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2819831E-02 (-0.5783140E-03)
number of electron 63.9999960 magnetization
augmentation part -0.5497612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1722
0.5640 0.5640 0.1543 0.1039 0.0761 0.0278 0.0243 0.0171 0.0181
free energy = -0.214920569321E+02 energy without entropy= -0.209341194658E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 11) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.6850322E-04 (-0.3646387E-03)
number of electron 63.9999960 magnetization
augmentation part -0.5476297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2259
0.8270 0.8270 0.2323 0.1139 0.0966 0.0750 0.0278 0.0243 0.0171 0.0181
free energy = -0.214921254353E+02 energy without entropy= -0.209379609833E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.6608815E-05 (-0.2664457E-03)
number of electron 63.9999960 magnetization
augmentation part -0.5516209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2704
1.0984 1.0984 0.2823 0.1426 0.1086 0.0828 0.0744 0.0278 0.0243 0.0171
0.0181
free energy = -0.214921188265E+02 energy without entropy= -0.209351421451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 13) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.2473480E-03 (-0.2180324E-03)
number of electron 63.9999960 magnetization
augmentation part -0.5525432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2954
1.2742 1.2742 0.3351 0.1956 0.1237 0.1024 0.0786 0.0736 0.0278 0.0243
0.0171 0.0181
free energy = -0.214918714785E+02 energy without entropy= -0.209341686309E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4498889E-04 (-0.1198319E-03)
number of electron 63.9999960 magnetization
augmentation part -0.5498147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3078
1.7960 1.0215 0.3696 0.2417 0.1330 0.1065 0.0966 0.0766 0.0722 0.0278
0.0243 0.0171 0.0181
free energy = -0.214919164674E+02 energy without entropy= -0.209364570832E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 15) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.3448804E-04 (-0.7400016E-04)
number of electron 63.9999960 magnetization
augmentation part -0.5528612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3071
1.9273 0.9837 0.3366 0.3366 0.1472 0.1472 0.0278 0.0243 0.0171 0.0181
0.1004 0.0878 0.0751 0.0706
free energy = -0.214918819794E+02 energy without entropy= -0.209339257710E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1973049E-04 (-0.4185722E-04)
number of electron 63.9999960 magnetization
augmentation part -0.5513956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3219
2.0747 0.9400 0.4651 0.4651 0.2067 0.1474 0.0278 0.0243 0.0171 0.0181
0.1145 0.1003 0.0833 0.0751 0.0696
free energy = -0.214918622489E+02 energy without entropy= -0.209358414091E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3198810E-04 (-0.3010215E-04)
number of electron 63.9999960 magnetization
augmentation part -0.5527397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3441
2.2952 0.7714 0.7714 0.6266 0.2336 0.1575 0.1296 0.0278 0.0243 0.0171
0.0181 0.1114 0.0971 0.0816 0.0745 0.0690
free energy = -0.214918942370E+02 energy without entropy= -0.209349154793E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.1701167E-04 (-0.1816975E-04)
number of electron 63.9999960 magnetization
augmentation part -0.5529745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3452
2.3676 0.8644 0.8644 0.5704 0.2410 0.1729 0.1374 0.1374 0.0278 0.0243
0.0171 0.0181 0.1053 0.0943 0.0819 0.0746 0.0691
free energy = -0.214918772253E+02 energy without entropy= -0.209343433071E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 19) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) : 0.1124588E-04 (-0.6795770E-05)
number of electron 63.9999960 magnetization
augmentation part -0.5530997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3494
2.4026 0.9084 0.9084 0.5688 0.3059 0.2492 0.1703 0.1437 0.0278 0.0243
0.0171 0.0181 0.1197 0.1044 0.0948 0.0814 0.0746 0.0691
free energy = -0.214918659794E+02 energy without entropy= -0.209346909269E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 20) ---------------------------------------
eigenvalue-minimisations : 258
total energy-change (2. order) :-0.2867318E-05 (-0.1901069E-05)
number of electron 63.9999960 magnetization
augmentation part -0.5530997 magnetization
free energy = -0.214918688467E+02 energy without entropy= -0.209347721324E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8041 2 -74.0179 3 -73.9777 4 -96.2023 5 -95.7067
6 -96.1354 7 -96.0910 8 -96.3570 9 -95.6574 10 -78.8822
11 -40.7853 12 -40.5081 13 -41.0820 14 -40.5852 15 -40.2474
16 -40.4386 17 -40.5627 18 -40.7115 19 -40.7546 20 -40.5739
21 -40.6603 22 -40.6191 23 -40.6773 24 -40.6502 25 -40.4937
26 -40.2500 27 -40.6639 28 -40.3927 29 -40.1118
E-fermi : -4.7826 XC(G=0): -3.4135 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6345 2.00000
2 -16.2700 2.00000
3 -16.2598 2.00000
4 -16.2153 2.00000
5 -12.5944 2.00000
6 -12.3668 2.00000
7 -11.7325 2.00000
8 -11.7159 2.00000
9 -11.6651 2.00000
10 -11.5914 2.00000
11 -7.2495 2.00000
12 -7.0087 2.00000
13 -5.3109 2.00120
14 -5.2610 2.00370
15 -5.2229 2.00790
16 -5.0991 2.04773
17 -5.0944 2.04989
18 -5.0736 2.05918
19 -5.0276 2.07092
20 -5.0048 2.06629
21 -4.9652 2.02719
22 -4.9403 1.97410
23 -4.9206 1.91282
24 -4.8951 1.80529
25 -4.8839 1.74739
26 -4.8654 1.63866
27 -4.8468 1.51406
28 -4.8342 1.42098
29 -4.8150 1.27055
30 -4.8073 1.20771
31 -4.7995 1.14301
32 -4.7925 1.08430
33 -4.7746 0.93234
34 -4.7590 0.80191
35 -4.7557 0.77474
36 -4.7424 0.66731
37 -4.7207 0.50330
38 -4.6957 0.33617
39 -4.6887 0.29458
40 -4.6716 0.20252
41 -4.6709 0.19915
42 -4.6576 0.13849
43 -4.6407 0.07374
44 -4.6280 0.03441
45 -4.6173 0.00705
46 -4.5984 -0.02971
47 -4.5865 -0.04590
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6344 2.00000
2 -16.2699 2.00000
3 -16.2597 2.00000
4 -16.2152 2.00000
5 -12.5943 2.00000
6 -12.3668 2.00000
7 -11.7325 2.00000
8 -11.7159 2.00000
9 -11.6651 2.00000
10 -11.5915 2.00000
11 -7.2495 2.00000
12 -7.0087 2.00000
13 -5.3430 2.00054
14 -5.2688 2.00313
15 -5.1538 2.02473
16 -5.1373 2.03092
17 -5.1172 2.03944
18 -5.0415 2.06955
19 -5.0316 2.07079
20 -4.9769 2.04384
21 -4.9490 1.99556
22 -4.9311 1.94775
23 -4.9250 1.92818
24 -4.9093 1.86900
25 -4.8770 1.70875
26 -4.8670 1.64899
27 -4.8459 1.50720
28 -4.8341 1.42024
29 -4.8189 1.30216
30 -4.8054 1.19160
31 -4.8023 1.16621
32 -4.7877 1.04328
33 -4.7697 0.89142
34 -4.7526 0.74927
35 -4.7493 0.72300
36 -4.7390 0.64092
37 -4.7298 0.57011
38 -4.7206 0.50252
39 -4.7111 0.43594
40 -4.6952 0.33286
41 -4.6672 0.18132
42 -4.6603 0.15012
43 -4.6293 0.03816
44 -4.6195 0.01230
45 -4.6161 0.00419
46 -4.6021 -0.02364
47 -4.5790 -0.05373
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6344 2.00000
2 -16.2699 2.00000
3 -16.2597 2.00000
4 -16.2152 2.00000
5 -12.5943 2.00000
6 -12.3668 2.00000
7 -11.7325 2.00000
8 -11.7160 2.00000
9 -11.6651 2.00000
10 -11.5915 2.00000
11 -7.2495 2.00000
12 -7.0087 2.00000
13 -5.3122 2.00117
14 -5.2502 2.00463
15 -5.2016 2.01162
16 -5.1626 2.02179
17 -5.0898 2.05203
18 -5.0677 2.06159
19 -5.0335 2.07065
20 -4.9848 2.05249
21 -4.9694 2.03380
22 -4.9380 1.96802
23 -4.9109 1.87572
24 -4.8906 1.78269
25 -4.8748 1.69620
26 -4.8655 1.63944
27 -4.8584 1.59343
28 -4.8322 1.40633
29 -4.8150 1.27059
30 -4.8055 1.19263
31 -4.7969 1.12090
32 -4.7821 0.99570
33 -4.7664 0.86402
34 -4.7574 0.78915
35 -4.7468 0.70288
36 -4.7308 0.57761
37 -4.7202 0.49983
38 -4.7173 0.47930
39 -4.7078 0.41363
40 -4.6752 0.22057
41 -4.6675 0.18270
42 -4.6483 0.10125
43 -4.6382 0.06537
44 -4.6205 0.01468
45 -4.6153 0.00240
46 -4.6095 -0.00982
47 -4.5863 -0.04611
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6343 2.00000
2 -16.2699 2.00000
3 -16.2597 2.00000
4 -16.2152 2.00000
5 -12.5943 2.00000
6 -12.3668 2.00000
7 -11.7325 2.00000
8 -11.7159 2.00000
9 -11.6651 2.00000
10 -11.5915 2.00000
11 -7.2495 2.00000
12 -7.0086 2.00000
13 -5.3315 2.00072
14 -5.2718 2.00293
15 -5.2026 2.01142
16 -5.1252 2.03595
17 -5.0702 2.06060
18 -5.0476 2.06822
19 -5.0420 2.06946
20 -4.9863 2.05393
21 -4.9590 2.01640
22 -4.9287 1.94017
23 -4.9160 1.89586
24 -4.8955 1.80726
25 -4.8714 1.67603
26 -4.8605 1.60749
27 -4.8484 1.52526
28 -4.8288 1.37968
29 -4.8188 1.30097
30 -4.8052 1.19031
31 -4.8027 1.16917
32 -4.7866 1.03441
33 -4.7758 0.94243
34 -4.7621 0.82801
35 -4.7545 0.76473
36 -4.7418 0.66323
37 -4.7244 0.53040
38 -4.7145 0.45966
39 -4.7033 0.38375
40 -4.6959 0.33727
41 -4.6811 0.25208
42 -4.6563 0.13274
43 -4.6435 0.08358
44 -4.6331 0.04949
45 -4.6233 0.02182
46 -4.5844 -0.04826
47 -4.5618 -0.06565
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.181 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.695 -0.322 -0.011 -0.007 0.017 0.001 0.001 -0.003
-0.322 0.041 0.010 0.004 -0.010 -0.000 -0.000 0.001
-0.011 0.010 1.016 0.027 0.012 -0.001 -0.001 -0.000
-0.007 0.004 0.027 1.001 -0.009 -0.001 -0.002 0.000
0.017 -0.010 0.012 -0.009 1.027 -0.000 0.000 -0.002
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.001 -0.000 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -243.88752 -173.17922 -343.08839 -38.11447 -12.75858 1.67029
Hartree 322.35510 404.36982 263.41305 -27.74927 -12.46133 11.30034
E(xc) -193.33393 -193.25063 -193.38475 0.01070 -0.07057 -0.03914
Local -713.74601 -864.54354 -541.61321 69.58798 25.29858 -4.90528
n-local 173.78904 167.88474 163.49031 -1.42294 0.39698 -3.59538
augment -34.93039 -33.59286 -32.32991 0.29641 -0.04166 0.94470
Kinetic 667.56095 668.70878 663.91343 -2.95326 0.95831 -4.57437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7234664 -18.1336211 -14.1301738 -0.3448536 1.3217127 0.8011594
in kB -12.4046105 -13.4505910 -10.4810390 -0.2557947 0.9803787 0.5942590
external PRESSURE = -12.1120802 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+02 -.157E+01 -.410E+01 -.112E+02 0.181E+01 0.413E+01 0.591E-01 -.283E+00 -.939E-02 0.202E-02 -.118E-02 0.423E-02
0.105E+02 -.668E+00 -.421E+01 -.106E+02 0.795E+00 0.405E+01 0.150E+00 -.673E-01 0.219E+00 0.375E-02 0.481E-02 -.725E-02
-.301E+02 -.811E+01 -.966E+00 0.301E+02 0.840E+01 0.803E+00 -.109E-01 -.307E+00 0.188E+00 -.427E-02 0.496E-02 0.585E-03
0.301E+00 0.486E+01 -.214E+00 -.467E+00 -.465E+01 0.589E+00 0.149E+00 -.240E+00 -.460E+00 -.275E-02 -.829E-03 -.621E-02
0.361E+01 0.167E+02 -.434E+01 -.644E+01 -.185E+02 0.573E+01 0.280E+01 0.187E+01 -.143E+01 -.524E-02 -.513E-02 0.132E-02
-.663E+01 -.182E+01 -.475E+01 0.669E+01 0.176E+01 0.452E+01 0.851E-02 0.815E-01 0.280E+00 0.579E-02 -.267E-02 -.133E-02
-.759E+01 0.387E+01 0.887E-01 0.779E+01 -.414E+01 0.391E+00 -.248E+00 0.327E+00 -.617E+00 -.185E-02 0.151E-02 -.504E-02
0.407E+01 0.302E+01 0.877E+00 -.413E+01 -.288E+01 -.825E+00 0.118E+00 -.181E+00 -.827E-01 0.228E-02 0.585E-03 -.593E-04
0.312E+02 -.159E+02 0.354E+01 -.339E+02 0.174E+02 -.257E+01 0.266E+01 -.151E+01 -.968E+00 0.507E-02 0.774E-04 0.898E-02
0.136E+01 0.819E+01 0.483E+01 -.956E+00 -.796E+01 -.466E+01 -.429E+00 -.226E+00 -.169E+00 -.939E-02 0.982E-02 0.855E-02
-.836E+01 0.555E+01 0.808E+01 0.107E+02 -.749E+01 -.875E+01 -.231E+01 0.190E+01 0.645E+00 0.149E-02 0.654E-03 0.282E-02
-.288E+01 -.108E+01 0.145E+01 0.285E+01 0.108E+01 -.144E+01 -.142E-01 0.203E-01 -.178E-01 -.870E-03 -.342E-03 0.243E-02
-.195E+02 -.349E+01 0.533E+01 0.220E+02 0.466E+01 -.610E+01 -.257E+01 -.115E+01 0.768E+00 -.120E-02 -.126E-02 0.247E-03
0.195E+01 -.275E-02 -.100E+01 -.188E+01 -.759E-01 0.108E+01 -.127E-01 0.101E-01 -.126E-01 -.100E-02 0.221E-02 -.146E-02
-.165E+01 -.170E+01 0.116E+01 0.160E+01 0.180E+01 -.120E+01 0.121E-01 0.454E-01 0.626E-01 0.127E-02 -.557E-03 0.153E-02
-.517E+01 -.440E+01 0.143E+01 0.515E+01 0.432E+01 -.143E+01 -.271E-01 0.102E+00 -.156E-01 -.111E-02 0.805E-03 0.143E-02
-.257E+01 -.136E+01 -.298E+01 0.258E+01 0.133E+01 0.297E+01 0.477E-03 -.380E-02 0.424E-01 -.190E-03 0.104E-02 -.225E-02
0.221E+01 -.633E+00 -.218E+01 -.219E+01 0.577E+00 0.217E+01 -.166E-01 0.249E-01 -.679E-02 -.330E-03 0.111E-02 -.124E-02
0.625E+01 0.526E+00 0.254E+00 -.622E+01 -.575E+00 -.246E+00 -.121E-01 0.176E-01 -.194E-01 0.626E-03 0.227E-03 0.189E-02
0.283E+01 -.213E+00 -.194E+01 -.288E+01 0.240E+00 0.187E+01 -.206E-01 -.281E-01 0.573E-02 -.594E-03 -.924E-03 -.143E-02
-.875E+00 -.714E+00 0.700E+00 0.853E+00 0.741E+00 -.704E+00 -.805E-02 -.295E-01 0.360E-02 0.114E-02 0.312E-03 0.846E-03
0.189E+01 -.609E+00 0.136E+01 -.188E+01 0.529E+00 -.133E+01 0.559E-02 -.144E-02 -.454E-02 -.626E-03 -.307E-03 0.375E-03
0.154E+01 -.181E+01 -.310E+01 -.159E+01 0.175E+01 0.304E+01 0.288E-01 0.362E-01 0.897E-02 0.263E-03 0.259E-02 -.312E-02
0.308E+01 0.624E+00 -.231E+01 -.302E+01 -.612E+00 0.221E+01 -.314E-01 -.405E-01 0.534E-02 -.519E-03 -.351E-02 -.164E-02
0.532E+01 0.360E+00 0.992E+00 -.524E+01 -.406E+00 -.894E+00 0.140E-01 0.340E-01 -.498E-01 -.662E-03 -.344E-03 -.341E-02
-.139E+01 0.715E+00 -.578E+00 0.146E+01 -.754E+00 0.677E+00 0.361E-02 0.872E-01 0.145E-01 -.366E-03 0.137E-02 -.324E-02
-.177E+01 -.135E+01 -.263E+01 0.173E+01 0.143E+01 0.260E+01 -.171E-01 -.394E-01 0.319E-01 -.307E-04 -.106E-02 -.188E-02
0.492E+01 -.886E+00 0.379E+01 -.490E+01 0.951E+00 -.378E+01 0.163E-01 -.362E-01 0.309E-01 -.680E-04 -.454E-03 0.261E-02
-.393E+01 0.153E+01 0.294E+01 0.398E+01 -.153E+01 -.292E+01 -.315E-01 -.358E-01 0.499E-02 -.362E-03 -.384E-03 0.289E-03
-----------------------------------------------------------------------------------------------
-.241E+00 -.395E+00 0.155E+01 -.888E-15 -.733E-14 0.311E-14 0.251E+00 0.379E+00 -.155E+01 -.772E-02 0.131E-01 -.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.37859 12.30569 6.14150 -0.021063 -0.036036 0.024947
14.51359 7.14767 9.88798 -0.001699 0.064582 0.052199
6.59986 5.37769 5.21710 -0.052736 -0.003587 0.025929
1.83587 3.41875 11.31326 -0.020290 -0.024526 -0.091695
4.26899 1.08790 5.26018 -0.038161 0.005177 -0.036688
7.78036 2.89733 10.65951 0.073390 0.027350 0.054611
4.66864 -0.73617 11.55359 -0.042981 0.055486 -0.142539
10.19569 0.02269 6.63633 0.057654 -0.042415 -0.030853
0.05292 8.49128 3.81984 0.001641 0.010416 0.017560
2.75316 5.43861 4.32258 -0.030874 0.010188 0.018520
1.21376 7.54951 3.47244 0.077786 -0.037910 -0.021700
7.96870 7.90640 1.73976 -0.043451 0.025518 -0.006737
5.63289 1.68717 4.86002 -0.046807 0.010504 0.001882
12.02339 12.26903 11.73257 0.056198 -0.066172 0.062300
1.69991 8.64995 0.35175 -0.038291 0.138736 0.023189
4.53335 8.74876 4.03518 -0.046105 0.022554 -0.008354
3.70754 7.25996 8.42210 0.006475 -0.033143 0.038621
10.46984 8.86524 10.51469 -0.002709 -0.030074 -0.017476
14.31677 4.23731 5.33865 0.023013 -0.030963 -0.010190
13.06565 2.82934 8.52608 -0.070460 -0.001895 -0.059181
10.50382 4.98536 6.13745 -0.028967 -0.002121 0.000142
11.92760 3.05648 2.45943 0.012324 -0.081944 0.023651
-0.10479 10.94430 9.74379 -0.018848 -0.022084 -0.050167
11.39295 5.17852 10.64621 0.028964 -0.031716 -0.099374
12.53813 8.16758 6.92969 0.098886 -0.012306 0.044398
7.04602 9.92173 8.39553 0.079121 0.048831 0.110806
7.67934 6.82686 8.91663 -0.062794 0.043613 -0.005799
12.75844 -0.76767 3.13738 0.038923 0.029374 0.049788
8.05840 1.72160 3.10574 0.011862 -0.035438 0.032209
-----------------------------------------------------------------------------------
total drift: 0.002919 -0.003357 0.003878
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.4918688467 eV
energy without entropy= -20.9347721324 energy(sigma->0) = -21.30616994
d Force = 0.4460592E-01[ 0.475E-01, 0.417E-01] d Energy = 0.4460555E-01 0.374E-06
d Force =-0.1376862E+01[-0.142E+01,-0.133E+01] d Ewald =-0.1376764E+01-0.976E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.959E-02 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 186.8341
eigenvalue spectrum of G is941.6780379.0625379.0625387.3877184.6178 37.2812 37.2812 21.4631 5.5052 15.0231
15.0231 9.8910 15.5674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.7539566E-02 (-0.4692913E+00)
number of electron 63.9999957 magnetization
augmentation part -0.5570073 magnetization
free energy = -0.214843264132E+02 energy without entropy= -0.209309011181E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.5785572E-01 (-0.2218392E-01)
number of electron 63.9999957 magnetization
augmentation part -0.4087250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0328
0.0328
free energy = -0.215421821321E+02 energy without entropy= -0.210392900234E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) : 0.4236306E-01 (-0.1979648E-01)
number of electron 63.9999956 magnetization
augmentation part -0.5482796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0620
0.1026 0.0214
free energy = -0.214998190694E+02 energy without entropy= -0.209488418262E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3383991E-02 (-0.7715626E-02)
number of electron 63.9999956 magnetization
augmentation part -0.6565539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0936
0.2327 0.0293 0.0187
free energy = -0.215032030606E+02 energy without entropy= -0.209339846907E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1089485E-01 (-0.5271360E-02)
number of electron 63.9999958 magnetization
augmentation part -0.5411374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1048
0.3161 0.0564 0.0282 0.0184
free energy = -0.214923082133E+02 energy without entropy= -0.209466829209E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1130635E-01 (-0.5022716E-02)
number of electron 63.9999954 magnetization
augmentation part -0.5240115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1402
0.5288 0.1052 0.0297 0.0177 0.0198
free energy = -0.215036145633E+02 energy without entropy= -0.209636449743E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) : 0.1090504E-01 (-0.3701820E-02)
number of electron 63.9999957 magnetization
augmentation part -0.5781906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1317
0.5713 0.1123 0.0408 0.0287 0.0196 0.0177
free energy = -0.214927095238E+02 energy without entropy= -0.209253037928E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 8) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.4052654E-02 (-0.2468637E-02)
number of electron 63.9999957 magnetization
augmentation part -0.5348107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1334
0.6204 0.1398 0.0873 0.0295 0.0209 0.0189 0.0173
free energy = -0.214967621776E+02 energy without entropy= -0.209555428488E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 9) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) : 0.5166307E-02 (-0.1207985E-02)
number of electron 63.9999957 magnetization
augmentation part -0.5493411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1369
0.5676 0.2333 0.1231 0.0850 0.0294 0.0209 0.0188 0.0173
free energy = -0.214915958710E+02 energy without entropy= -0.209394180004E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 10) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1527130E-02 (-0.2235014E-03)
number of electron 63.9999957 magnetization
augmentation part -0.5515461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1984
0.6817 0.6817 0.1448 0.1078 0.0831 0.0294 0.0209 0.0188 0.0173
free energy = -0.214931230012E+02 energy without entropy= -0.209400174066E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 11) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1469159E-03 (-0.1464485E-03)
number of electron 63.9999957 magnetization
augmentation part -0.5523686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2508
0.9766 0.9766 0.1594 0.1314 0.0963 0.0809 0.0294 0.0209 0.0188 0.0173
free energy = -0.214932699171E+02 energy without entropy= -0.209387132012E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 12) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) : 0.2095069E-03 (-0.1059119E-03)
number of electron 63.9999957 magnetization
augmentation part -0.5513586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2772
1.1563 1.1563 0.2159 0.1591 0.1090 0.0879 0.0778 0.0294 0.0209 0.0173
0.0188
free energy = -0.214930604102E+02 energy without entropy= -0.209399542055E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 13) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1730339E-04 (-0.5777358E-04)
number of electron 63.9999957 magnetization
augmentation part -0.5530932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3101
1.7353 1.0068 0.3458 0.1709 0.1234 0.0966 0.0843 0.0720 0.0294 0.0209
0.0173 0.0188
free energy = -0.214930777136E+02 energy without entropy= -0.209390928767E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 14) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) : 0.3478722E-05 (-0.3320720E-04)
number of electron 63.9999957 magnetization
augmentation part -0.5514281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3172
1.9724 0.9569 0.3927 0.2047 0.1398 0.1225 0.0955 0.0827 0.0700 0.0294
0.0209 0.0173 0.0188
free energy = -0.214930742349E+02 energy without entropy= -0.209402275557E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 15) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.8007141E-05 (-0.2068780E-04)
number of electron 63.9999957 magnetization
augmentation part -0.5523749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3214
2.1067 0.9206 0.4114 0.3350 0.1569 0.1301 0.0294 0.0209 0.0173 0.0188
0.1099 0.0912 0.0823 0.0696
free energy = -0.214930822420E+02 energy without entropy= -0.209392550045E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 16) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.5071730E-05 (-0.1520687E-04)
number of electron 63.9999957 magnetization
augmentation part -0.5524255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3219
2.1834 0.8861 0.4534 0.4534 0.1562 0.1562 0.1191 0.0294 0.0209 0.0173
0.0188 0.0978 0.0836 0.0836 0.0694
free energy = -0.214930873138E+02 energy without entropy= -0.209396109969E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 17) ---------------------------------------
eigenvalue-minimisations : 247
total energy-change (2. order) : 0.1499317E-04 (-0.9935539E-05)
number of electron 63.9999957 magnetization
augmentation part -0.5534686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3269
2.2503 0.7792 0.6715 0.4822 0.2297 0.1693 0.0294 0.0209 0.0173 0.0188
0.1268 0.1138 0.0947 0.0827 0.0692 0.0753
free energy = -0.214930723206E+02 energy without entropy= -0.209388616400E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 18) ---------------------------------------
eigenvalue-minimisations : 295
total energy-change (2. order) :-0.3509030E-05 (-0.4895788E-05)
number of electron 63.9999957 magnetization
augmentation part -0.5534686 magnetization
free energy = -0.214930758296E+02 energy without entropy= -0.209393251681E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8067 2 -74.0191 3 -73.9801 4 -96.2050 5 -95.7092
6 -96.1341 7 -96.0907 8 -96.3606 9 -95.6578 10 -78.8835
11 -40.7904 12 -40.5116 13 -41.0903 14 -40.5810 15 -40.2465
16 -40.4428 17 -40.5651 18 -40.7147 19 -40.7561 20 -40.5736
21 -40.6592 22 -40.6205 23 -40.6853 24 -40.6492 25 -40.4932
26 -40.2432 27 -40.6631 28 -40.3932 29 -40.1175
E-fermi : -4.7836 XC(G=0): -3.4135 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6353 2.00000
2 -16.2710 2.00000
3 -16.2611 2.00000
4 -16.2164 2.00000
5 -12.6010 2.00000
6 -12.3700 2.00000
7 -11.7331 2.00000
8 -11.7169 2.00000
9 -11.6653 2.00000
10 -11.5911 2.00000
11 -7.2531 2.00000
12 -7.0108 2.00000
13 -5.3077 2.00133
14 -5.2593 2.00392
15 -5.2236 2.00795
16 -5.1034 2.04622
17 -5.0947 2.05024
18 -5.0749 2.05910
19 -5.0274 2.07090
20 -5.0062 2.06646
21 -4.9655 2.02594
22 -4.9420 1.97598
23 -4.9223 1.91526
24 -4.8964 1.80617
25 -4.8839 1.74186
26 -4.8679 1.64814
27 -4.8484 1.51776
28 -4.8352 1.42060
29 -4.8158 1.26883
30 -4.8089 1.21256
31 -4.8015 1.15054
32 -4.7938 1.08636
33 -4.7758 0.93359
34 -4.7595 0.79793
35 -4.7565 0.77255
36 -4.7431 0.66507
37 -4.7218 0.50387
38 -4.6960 0.33137
39 -4.6886 0.28786
40 -4.6721 0.20001
41 -4.6714 0.19671
42 -4.6580 0.13548
43 -4.6411 0.07182
44 -4.6281 0.03177
45 -4.6190 0.00856
46 -4.5999 -0.02897
47 -4.5871 -0.04643
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6352 2.00000
2 -16.2710 2.00000
3 -16.2611 2.00000
4 -16.2164 2.00000
5 -12.6010 2.00000
6 -12.3700 2.00000
7 -11.7331 2.00000
8 -11.7169 2.00000
9 -11.6653 2.00000
10 -11.5912 2.00000
11 -7.2530 2.00000
12 -7.0107 2.00000
13 -5.3408 2.00059
14 -5.2676 2.00329
15 -5.1555 2.02451
16 -5.1399 2.03030
17 -5.1161 2.04040
18 -5.0423 2.06959
19 -5.0305 2.07089
20 -4.9788 2.04493
21 -4.9505 1.99659
22 -4.9314 1.94563
23 -4.9266 1.93014
24 -4.9122 1.87674
25 -4.8779 1.70812
26 -4.8676 1.64581
27 -4.8484 1.51786
28 -4.8350 1.41920
29 -4.8201 1.30334
30 -4.8080 1.20434
31 -4.8041 1.17242
32 -4.7888 1.04353
33 -4.7704 0.88813
34 -4.7538 0.75064
35 -4.7504 0.72328
36 -4.7388 0.63142
37 -4.7304 0.56669
38 -4.7210 0.49758
39 -4.7123 0.43681
40 -4.6948 0.32446
41 -4.6681 0.18081
42 -4.6602 0.14499
43 -4.6293 0.03519
44 -4.6213 0.01413
45 -4.6167 0.00328
46 -4.6035 -0.02301
47 -4.5799 -0.05393
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6352 2.00000
2 -16.2710 2.00000
3 -16.2611 2.00000
4 -16.2164 2.00000
5 -12.6010 2.00000
6 -12.3700 2.00000
7 -11.7331 2.00000
8 -11.7169 2.00000
9 -11.6653 2.00000
10 -11.5911 2.00000
11 -7.2531 2.00000
12 -7.0107 2.00000
13 -5.3090 2.00129
14 -5.2492 2.00483
15 -5.2023 2.01168
16 -5.1623 2.02220
17 -5.0929 2.05109
18 -5.0681 2.06184
19 -5.0359 2.07052
20 -4.9857 2.05238
21 -4.9703 2.03359
22 -4.9383 1.96602
23 -4.9137 1.88261
24 -4.8918 1.78376
25 -4.8761 1.69763
26 -4.8654 1.63245
27 -4.8593 1.59267
28 -4.8331 1.40527
29 -4.8171 1.27946
30 -4.8074 1.20007
31 -4.7981 1.12207
32 -4.7837 1.00117
33 -4.7666 0.85704
34 -4.7584 0.78822
35 -4.7475 0.70024
36 -4.7327 0.58426
37 -4.7206 0.49533
38 -4.7183 0.47850
39 -4.7083 0.40981
40 -4.6758 0.21822
41 -4.6685 0.18276
42 -4.6489 0.09931
43 -4.6393 0.06569
44 -4.6218 0.01543
45 -4.6133 -0.00425
46 -4.6116 -0.00774
47 -4.5882 -0.04518
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6351 2.00000
2 -16.2710 2.00000
3 -16.2610 2.00000
4 -16.2164 2.00000
5 -12.6009 2.00000
6 -12.3700 2.00000
7 -11.7331 2.00000
8 -11.7169 2.00000
9 -11.6653 2.00000
10 -11.5912 2.00000
11 -7.2530 2.00000
12 -7.0107 2.00000
13 -5.3282 2.00081
14 -5.2732 2.00291
15 -5.2021 2.01172
16 -5.1257 2.03617
17 -5.0724 2.06011
18 -5.0465 2.06872
19 -5.0425 2.06955
20 -4.9873 2.05391
21 -4.9623 2.02056
22 -4.9298 1.94034
23 -4.9184 1.90079
24 -4.8949 1.79927
25 -4.8715 1.67041
26 -4.8629 1.61619
27 -4.8501 1.52979
28 -4.8300 1.38132
29 -4.8210 1.31005
30 -4.8070 1.19663
31 -4.8035 1.16743
32 -4.7876 1.03341
33 -4.7756 0.93196
34 -4.7635 0.83102
35 -4.7549 0.76010
36 -4.7428 0.66277
37 -4.7262 0.53574
38 -4.7148 0.45415
39 -4.7037 0.38006
40 -4.6967 0.33618
41 -4.6817 0.24955
42 -4.6566 0.12962
43 -4.6462 0.08954
44 -4.6327 0.04505
45 -4.6247 0.02270
46 -4.5847 -0.04911
47 -4.5627 -0.06570
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.694 -0.321 -0.011 -0.007 0.017 0.001 0.001 -0.003
-0.321 0.041 0.010 0.003 -0.010 -0.000 -0.000 0.000
-0.011 0.010 1.016 0.028 0.012 -0.001 -0.001 -0.000
-0.007 0.003 0.028 1.001 -0.009 -0.001 -0.002 0.000
0.017 -0.010 0.012 -0.009 1.027 -0.000 0.000 -0.002
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -244.52124 -172.64539 -342.52490 -38.41048 -13.25547 1.47035
Hartree 321.81039 404.82645 263.81742 -27.99734 -12.82633 10.99623
E(xc) -193.33564 -193.25038 -193.38475 0.01082 -0.07000 -0.03844
Local -712.63021 -865.58192 -542.52177 70.12274 26.19232 -4.43944
n-local 173.83084 167.91576 163.50221 -1.43577 0.36363 -3.58262
augment -34.94036 -33.59786 -32.32982 0.29811 -0.03299 0.94208
Kinetic 667.59179 668.71954 663.81765 -2.92397 0.96393 -4.56181
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7251429 -18.1445175 -14.1546760 -0.3358976 1.3350905 0.7863510
in kB -12.4058541 -13.4586734 -10.4992134 -0.2491516 0.9903017 0.5832749
external PRESSURE = -12.1212470 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+02 -.168E+01 -.394E+01 -.109E+02 0.193E+01 0.395E+01 0.450E-01 -.301E+00 0.275E-01 -.886E-03 0.646E-02 -.478E-02
0.106E+02 -.557E+00 -.436E+01 -.107E+02 0.686E+00 0.419E+01 0.175E+00 -.543E-01 0.215E+00 0.225E-02 -.302E-02 0.209E-02
-.301E+02 -.816E+01 -.808E+00 0.300E+02 0.846E+01 0.652E+00 -.534E-02 -.306E+00 0.187E+00 -.893E-02 0.504E-02 -.484E-02
0.292E+00 0.483E+01 -.531E+00 -.449E+00 -.462E+01 0.906E+00 0.142E+00 -.230E+00 -.476E+00 -.107E-01 0.239E-02 0.220E-02
0.372E+01 0.167E+02 -.426E+01 -.655E+01 -.185E+02 0.563E+01 0.279E+01 0.185E+01 -.141E+01 -.104E-01 -.142E-02 -.129E-02
-.669E+01 -.188E+01 -.492E+01 0.677E+01 0.184E+01 0.471E+01 -.249E-01 0.547E-01 0.264E+00 0.662E-02 -.715E-04 -.149E-02
-.763E+01 0.392E+01 -.603E-01 0.782E+01 -.421E+01 0.525E+00 -.226E+00 0.354E+00 -.617E+00 -.788E-02 -.304E-02 0.389E-02
0.425E+01 0.303E+01 0.934E+00 -.433E+01 -.290E+01 -.904E+00 0.129E+00 -.176E+00 -.455E-01 0.699E-02 0.560E-02 -.213E-02
0.311E+02 -.158E+02 0.386E+01 -.338E+02 0.174E+02 -.288E+01 0.266E+01 -.149E+01 -.957E+00 0.634E-02 -.527E-02 -.294E-02
0.148E+01 0.816E+01 0.503E+01 -.107E+01 -.791E+01 -.485E+01 -.426E+00 -.241E+00 -.161E+00 -.162E-01 0.337E-02 -.203E-03
-.840E+01 0.567E+01 0.793E+01 0.108E+02 -.761E+01 -.858E+01 -.232E+01 0.191E+01 0.625E+00 0.263E-02 -.263E-02 0.517E-03
-.288E+01 -.109E+01 0.148E+01 0.285E+01 0.109E+01 -.147E+01 -.140E-01 0.201E-01 -.173E-01 -.374E-03 -.139E-03 0.191E-02
-.195E+02 -.346E+01 0.540E+01 0.221E+02 0.463E+01 -.618E+01 -.258E+01 -.115E+01 0.775E+00 -.201E-02 -.120E-03 0.331E-03
0.197E+01 -.224E-01 -.111E+01 -.190E+01 -.601E-01 0.117E+01 -.131E-01 0.101E-01 -.137E-01 0.213E-02 0.245E-02 0.228E-02
-.167E+01 -.168E+01 0.112E+01 0.162E+01 0.177E+01 -.116E+01 0.114E-01 0.453E-01 0.631E-01 -.157E-02 -.328E-03 0.231E-02
-.516E+01 -.442E+01 0.146E+01 0.515E+01 0.434E+01 -.145E+01 -.268E-01 0.101E+00 -.156E-01 -.300E-02 -.164E-03 0.237E-05
-.261E+01 -.138E+01 -.298E+01 0.262E+01 0.135E+01 0.298E+01 0.398E-03 -.492E-02 0.429E-01 -.186E-02 0.205E-03 -.225E-02
0.221E+01 -.596E+00 -.221E+01 -.220E+01 0.541E+00 0.220E+01 -.167E-01 0.247E-01 -.692E-02 0.198E-02 0.205E-04 0.611E-03
0.626E+01 0.530E+00 0.283E+00 -.622E+01 -.577E+00 -.279E+00 -.122E-01 0.174E-01 -.199E-01 0.272E-03 -.700E-05 -.180E-02
0.286E+01 -.283E+00 -.195E+01 -.291E+01 0.304E+00 0.189E+01 -.198E-01 -.283E-01 0.704E-02 0.554E-03 0.122E-02 -.173E-02
-.912E+00 -.765E+00 0.697E+00 0.882E+00 0.784E+00 -.703E+00 -.854E-02 -.311E-01 0.372E-02 0.391E-02 -.428E-03 -.126E-02
0.190E+01 -.606E+00 0.144E+01 -.190E+01 0.530E+00 -.140E+01 0.619E-02 -.112E-02 -.310E-02 0.275E-02 0.382E-03 0.155E-03
0.153E+01 -.182E+01 -.322E+01 -.158E+01 0.176E+01 0.314E+01 0.289E-01 0.356E-01 0.711E-02 -.110E-03 0.794E-03 0.136E-02
0.306E+01 0.596E+00 -.233E+01 -.300E+01 -.586E+00 0.223E+01 -.311E-01 -.406E-01 0.526E-02 0.255E-02 -.183E-02 0.128E-02
0.537E+01 0.436E+00 0.100E+01 -.528E+01 -.469E+00 -.905E+00 0.136E-01 0.352E-01 -.500E-01 0.113E-02 -.292E-02 -.192E-02
-.138E+01 0.778E+00 -.589E+00 0.146E+01 -.804E+00 0.684E+00 0.398E-02 0.889E-01 0.136E-01 -.483E-03 -.132E-04 -.190E-02
-.178E+01 -.139E+01 -.265E+01 0.174E+01 0.146E+01 0.262E+01 -.170E-01 -.409E-01 0.321E-01 0.446E-03 0.192E-03 -.135E-02
0.494E+01 -.921E+00 0.382E+01 -.491E+01 0.984E+00 -.380E+01 0.170E-01 -.362E-01 0.306E-01 0.135E-02 0.209E-02 -.624E-03
-.392E+01 0.154E+01 0.296E+01 0.396E+01 -.154E+01 -.294E+01 -.315E-01 -.358E-01 0.491E-02 0.203E-02 0.568E-04 0.118E-03
-----------------------------------------------------------------------------------------------
-.226E+00 -.384E+00 0.150E+01 -.355E-14 -.102E-13 0.266E-14 0.253E+00 0.377E+00 -.148E+01 -.204E-01 0.888E-02 -.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.37322 12.29578 6.16339 -0.027390 -0.044007 0.038723
14.52360 7.15648 9.87602 0.006627 0.071907 0.052195
6.60126 5.37920 5.21645 -0.050303 -0.003659 0.026288
1.82582 3.42541 11.29498 -0.025682 -0.019504 -0.098580
4.26996 1.08970 5.26564 -0.049482 0.004165 -0.033461
7.76699 2.88553 10.64388 0.063635 0.014182 0.051214
4.65815 -0.72588 11.55497 -0.036532 0.067101 -0.148661
10.20992 0.03441 6.65276 0.063625 -0.039821 -0.017996
0.04839 8.50137 3.81426 -0.006929 0.022671 0.019939
2.75068 5.43588 4.32626 -0.031105 0.006389 0.020008
1.20854 7.55543 3.47805 0.083549 -0.041659 -0.020592
7.96774 7.90259 1.74574 -0.044309 0.023754 -0.003880
5.63341 1.68507 4.86353 -0.030297 0.015396 -0.001518
12.02533 12.26480 11.71314 0.053720 -0.070052 0.053423
1.70086 8.64749 0.35286 -0.042280 0.138650 0.025753
4.53584 8.74337 4.03874 -0.044364 0.018786 -0.008019
3.71443 7.24832 8.42432 0.006213 -0.036545 0.039671
10.46396 8.85938 10.50827 -0.003391 -0.030593 -0.020027
14.31889 4.23484 5.33499 0.022217 -0.029903 -0.018082
13.07452 2.82408 8.53626 -0.070059 -0.006343 -0.052845
10.50015 4.96622 6.13115 -0.035419 -0.012716 -0.003801
11.93026 3.05916 2.48356 0.015068 -0.077162 0.037040
-0.10066 10.93343 9.73202 -0.018460 -0.026338 -0.064128
11.39074 5.17397 10.64417 0.027204 -0.032396 -0.100076
12.53900 8.19207 6.93229 0.102024 -0.001265 0.045722
7.04671 9.93633 8.38521 0.081226 0.062699 0.106762
7.67677 6.82164 8.91798 -0.061645 0.031314 -0.004636
12.75911 -0.76518 3.13684 0.041282 0.028822 0.047862
8.06579 1.72800 3.10922 0.011257 -0.033874 0.031702
-----------------------------------------------------------------------------------
total drift: 0.006545 0.002107 0.004654
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.4930758296 eV
energy without entropy= -20.9393251681 energy(sigma->0) = -21.30849228
d Force = 0.1145303E-02[ 0.285E-02,-0.563E-03] d Energy = 0.1206983E-02-0.617E-04
d Force =-0.4635953E+00[-0.481E+00,-0.446E+00] d Ewald =-0.4635971E+00 0.179E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.996E-02 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 213.0525
eigenvalue spectrum of G is783.7536783.7536463.3304463.3304163.2155163.2155 57.4839 21.3542 21.3542 5.6683
15.3358 15.3358 10.1359 15.4681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1714487E-01 (-0.1128489E+00)
number of electron 63.9999949 magnetization
augmentation part -0.5513727 magnetization
free energy = -0.215102171900E+02 energy without entropy= -0.209583221410E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 459
total energy-change (2. order) :-0.1826036E-01 (-0.6637430E-02)
number of electron 63.9999950 magnetization
augmentation part -0.5803504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0234
0.0234
free energy = -0.215284775529E+02 energy without entropy= -0.209783316010E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) : 0.1785084E-01 (-0.5620853E-02)
number of electron 63.9999949 magnetization
augmentation part -0.5700446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0596
0.1007 0.0184
free energy = -0.215106267149E+02 energy without entropy= -0.209546421901E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3901726E-02 (-0.1705841E-02)
number of electron 63.9999950 magnetization
augmentation part -0.5098797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0821
0.1980 0.0303 0.0179
free energy = -0.215145284405E+02 energy without entropy= -0.209696726176E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1788820E-02 (-0.9961136E-03)
number of electron 63.9999948 magnetization
augmentation part -0.5490627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0945
0.2853 0.0515 0.0178 0.0234
free energy = -0.215127396207E+02 energy without entropy= -0.209647249537E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.1609862E-02 (-0.1227780E-02)
number of electron 63.9999951 magnetization
augmentation part -0.5957143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1338
0.5144 0.0902 0.0290 0.0170 0.0185
free energy = -0.215143494828E+02 energy without entropy= -0.209500886507E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2560724E-02 (-0.8471729E-03)
number of electron 63.9999949 magnetization
augmentation part -0.5473858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1525
0.6323 0.1395 0.0791 0.0288 0.0184 0.0170
free energy = -0.215117887589E+02 energy without entropy= -0.209620537660E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 659
total energy-change (2. order) :-0.6618490E-03 (-0.2535246E-03)
number of electron 63.9999949 magnetization
augmentation part -0.5567472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1389
0.6357 0.1499 0.0807 0.0170 0.0184 0.0287 0.0417
free energy = -0.215124506079E+02 energy without entropy= -0.209579699510E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 9) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2447280E-04 (-0.1945389E-03)
number of electron 63.9999949 magnetization
augmentation part -0.5472784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1453
0.5976 0.2836 0.1172 0.0786 0.0288 0.0170 0.0184 0.0213
free energy = -0.215124750807E+02 energy without entropy= -0.209624981733E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1869452E-03 (-0.8791970E-04)
number of electron 63.9999949 magnetization
augmentation part -0.5528795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1893
0.6455 0.6455 0.1460 0.1049 0.0761 0.0288 0.0170 0.0184 0.0212
free energy = -0.215122881355E+02 energy without entropy= -0.209591522838E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 11) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.8981195E-04 (-0.4489550E-04)
number of electron 63.9999949 magnetization
augmentation part -0.5507343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2644
1.0394 1.0394 0.1854 0.1244 0.0942 0.0755 0.0288 0.0170 0.0184 0.0211
free energy = -0.215123779475E+02 energy without entropy= -0.209610108223E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.8414127E-05 (-0.3579317E-04)
number of electron 63.9999949 magnetization
augmentation part -0.5532656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3070
1.6068 1.0500 0.2162 0.1477 0.1088 0.0871 0.0750 0.0288 0.0170 0.0184
0.0211
free energy = -0.215123695333E+02 energy without entropy= -0.209591676195E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 13) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) : 0.3355746E-04 (-0.2346221E-04)
number of electron 63.9999949 magnetization
augmentation part -0.5522252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3240
1.9957 0.9743 0.2634 0.1763 0.1340 0.1009 0.0829 0.0747 0.0288 0.0170
0.0184 0.0211
free energy = -0.215123359759E+02 energy without entropy= -0.209602586257E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.4426975E-05 (-0.7461998E-05)
number of electron 63.9999949 magnetization
augmentation part -0.5522252 magnetization
free energy = -0.215123315489E+02 energy without entropy= -0.209593601799E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8065 2 -74.0198 3 -73.9805 4 -96.2060 5 -95.7093
6 -96.1356 7 -96.0878 8 -96.3631 9 -95.6532 10 -78.8849
11 -40.7870 12 -40.5107 13 -41.0891 14 -40.5811 15 -40.2464
16 -40.4451 17 -40.5650 18 -40.7145 19 -40.7594 20 -40.5724
21 -40.6589 22 -40.6238 23 -40.6865 24 -40.6499 25 -40.4912
26 -40.2447 27 -40.6633 28 -40.3965 29 -40.1155
E-fermi : -4.7838 XC(G=0): -3.4132 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6363 2.00000
2 -16.2713 2.00000
3 -16.2613 2.00000
4 -16.2165 2.00000
5 -12.6014 2.00000
6 -12.3649 2.00000
7 -11.7343 2.00000
8 -11.7170 2.00000
9 -11.6655 2.00000
10 -11.5896 2.00000
11 -7.2529 2.00000
12 -7.0073 2.00000
13 -5.3087 2.00130
14 -5.2616 2.00375
15 -5.2247 2.00783
16 -5.1041 2.04599
17 -5.0962 2.04964
18 -5.0771 2.05824
19 -5.0271 2.07089
20 -5.0067 2.06657
21 -4.9666 2.02738
22 -4.9427 1.97708
23 -4.9226 1.91543
24 -4.8976 1.81110
25 -4.8842 1.74199
26 -4.8679 1.64677
27 -4.8481 1.51382
28 -4.8350 1.41799
29 -4.8164 1.27150
30 -4.8090 1.21114
31 -4.8017 1.15030
32 -4.7936 1.08288
33 -4.7757 0.93167
34 -4.7599 0.79908
35 -4.7562 0.76895
36 -4.7432 0.66428
37 -4.7221 0.50400
38 -4.6959 0.32965
39 -4.6890 0.28867
40 -4.6730 0.20323
41 -4.6715 0.19582
42 -4.6579 0.13446
43 -4.6412 0.07126
44 -4.6285 0.03241
45 -4.6191 0.00835
46 -4.6006 -0.02824
47 -4.5871 -0.04672
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6361 2.00000
2 -16.2713 2.00000
3 -16.2613 2.00000
4 -16.2165 2.00000
5 -12.6013 2.00000
6 -12.3649 2.00000
7 -11.7343 2.00000
8 -11.7169 2.00000
9 -11.6655 2.00000
10 -11.5897 2.00000
11 -7.2528 2.00000
12 -7.0073 2.00000
13 -5.3425 2.00057
14 -5.2689 2.00321
15 -5.1565 2.02423
16 -5.1397 2.03049
17 -5.1190 2.03922
18 -5.0434 2.06943
19 -5.0313 2.07087
20 -4.9788 2.04462
21 -4.9516 1.99870
22 -4.9322 1.94733
23 -4.9266 1.92916
24 -4.9127 1.87805
25 -4.8786 1.71074
26 -4.8682 1.64820
27 -4.8486 1.51756
28 -4.8352 1.41937
29 -4.8203 1.30278
30 -4.8079 1.20190
31 -4.8045 1.17393
32 -4.7890 1.04391
33 -4.7705 0.88769
34 -4.7541 0.75110
35 -4.7503 0.72082
36 -4.7395 0.63513
37 -4.7302 0.56394
38 -4.7211 0.49708
39 -4.7127 0.43831
40 -4.6948 0.32298
41 -4.6682 0.18002
42 -4.6604 0.14482
43 -4.6297 0.03563
44 -4.6218 0.01489
45 -4.6171 0.00369
46 -4.6038 -0.02282
47 -4.5795 -0.05448
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6361 2.00000
2 -16.2713 2.00000
3 -16.2613 2.00000
4 -16.2165 2.00000
5 -12.6013 2.00000
6 -12.3649 2.00000
7 -11.7343 2.00000
8 -11.7170 2.00000
9 -11.6656 2.00000
10 -11.5896 2.00000
11 -7.2529 2.00000
12 -7.0073 2.00000
13 -5.3102 2.00126
14 -5.2510 2.00467
15 -5.2046 2.01127
16 -5.1632 2.02199
17 -5.0929 2.05117
18 -5.0698 2.06126
19 -5.0359 2.07055
20 -4.9863 2.05269
21 -4.9714 2.03477
22 -4.9389 1.96701
23 -4.9149 1.88671
24 -4.8926 1.78650
25 -4.8759 1.69501
26 -4.8657 1.63294
27 -4.8597 1.59370
28 -4.8333 1.40518
29 -4.8173 1.27907
30 -4.8073 1.19699
31 -4.7985 1.12343
32 -4.7840 1.00138
33 -4.7667 0.85581
34 -4.7581 0.78424
35 -4.7475 0.69833
36 -4.7331 0.58550
37 -4.7211 0.49698
38 -4.7185 0.47875
39 -4.7084 0.40934
40 -4.6757 0.21657
41 -4.6685 0.18140
42 -4.6485 0.09698
43 -4.6398 0.06674
44 -4.6222 0.01579
45 -4.6137 -0.00369
46 -4.6112 -0.00894
47 -4.5884 -0.04513
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6360 2.00000
2 -16.2713 2.00000
3 -16.2613 2.00000
4 -16.2165 2.00000
5 -12.6013 2.00000
6 -12.3649 2.00000
7 -11.7343 2.00000
8 -11.7170 2.00000
9 -11.6656 2.00000
10 -11.5897 2.00000
11 -7.2528 2.00000
12 -7.0072 2.00000
13 -5.3298 2.00078
14 -5.2745 2.00285
15 -5.2042 2.01135
16 -5.1256 2.03633
17 -5.0734 2.05981
18 -5.0483 2.06834
19 -5.0430 2.06950
20 -4.9878 2.05415
21 -4.9622 2.01985
22 -4.9301 1.94060
23 -4.9194 1.90399
24 -4.8962 1.80432
25 -4.8724 1.67411
26 -4.8630 1.61513
27 -4.8505 1.53077
28 -4.8305 1.38314
29 -4.8210 1.30867
30 -4.8073 1.19681
31 -4.8039 1.16892
32 -4.7883 1.03755
33 -4.7756 0.93026
34 -4.7638 0.83167
35 -4.7549 0.75816
36 -4.7431 0.66321
37 -4.7264 0.53534
38 -4.7148 0.45268
39 -4.7037 0.37838
40 -4.6967 0.33482
41 -4.6821 0.25025
42 -4.6569 0.12990
43 -4.6457 0.08688
44 -4.6330 0.04538
45 -4.6251 0.02309
46 -4.5851 -0.04894
47 -4.5627 -0.06581
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.695 -0.321 -0.011 -0.007 0.017 0.001 0.001 -0.003
-0.321 0.041 0.010 0.003 -0.010 -0.000 -0.000 0.000
-0.011 0.010 1.015 0.027 0.012 -0.001 -0.001 -0.000
-0.007 0.003 0.027 1.001 -0.009 -0.001 -0.002 0.000
0.017 -0.010 0.012 -0.009 1.028 -0.000 0.000 -0.002
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -244.58474 -171.94025 -342.59812 -38.46831 -13.27599 1.50024
Hartree 321.60672 405.69958 263.96410 -28.07800 -12.84070 11.07403
E(xc) -193.33323 -193.24897 -193.38244 0.00942 -0.07011 -0.03893
Local -712.35736 -867.14051 -542.54786 70.25925 26.25722 -4.56036
n-local 173.83624 167.91650 163.47847 -1.41715 0.35527 -3.56342
augment -34.93665 -33.59596 -32.31694 0.29708 -0.03084 0.93701
Kinetic 667.56464 668.71003 663.79747 -2.91846 0.93959 -4.54145
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7351020 -18.1302936 -14.1360385 -0.3161738 1.3344348 0.8071334
in kB -12.4132412 -13.4481229 -10.4853891 -0.2345216 0.9898154 0.5986902
external PRESSURE = -12.1155844 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+02 -.166E+01 -.398E+01 -.110E+02 0.192E+01 0.399E+01 0.447E-01 -.296E+00 0.187E-01 -.584E-02 0.221E-02 0.115E-01
0.106E+02 -.601E+00 -.436E+01 -.108E+02 0.729E+00 0.421E+01 0.174E+00 -.626E-01 0.209E+00 -.147E-01 0.403E-02 -.945E-02
-.302E+02 -.813E+01 -.802E+00 0.301E+02 0.843E+01 0.646E+00 -.415E-02 -.302E+00 0.188E+00 0.283E-01 -.797E-03 -.666E-02
0.234E+00 0.481E+01 -.642E+00 -.406E+00 -.460E+01 0.103E+01 0.146E+00 -.236E+00 -.484E+00 0.107E-02 -.508E-02 -.475E-02
0.357E+01 0.167E+02 -.417E+01 -.641E+01 -.185E+02 0.554E+01 0.278E+01 0.186E+01 -.140E+01 0.392E-02 0.824E-03 0.229E-02
-.669E+01 -.187E+01 -.493E+01 0.677E+01 0.183E+01 0.472E+01 -.204E-01 0.585E-01 0.263E+00 0.537E-02 0.248E-02 0.252E-02
-.768E+01 0.395E+01 -.125E+00 0.785E+01 -.424E+01 0.601E+00 -.212E+00 0.363E+00 -.625E+00 0.133E-01 -.102E-03 -.134E-02
0.438E+01 0.303E+01 0.919E+00 -.445E+01 -.290E+01 -.887E+00 0.130E+00 -.168E+00 -.527E-01 -.540E-03 -.161E-02 0.113E-02
0.312E+02 -.158E+02 0.387E+01 -.338E+02 0.173E+02 -.291E+01 0.266E+01 -.149E+01 -.946E+00 -.135E-01 0.517E-02 0.496E-02
0.139E+01 0.826E+01 0.507E+01 -.100E+01 -.801E+01 -.489E+01 -.432E+00 -.236E+00 -.158E+00 0.163E-01 -.157E-01 -.276E-02
-.841E+01 0.562E+01 0.796E+01 0.108E+02 -.757E+01 -.860E+01 -.232E+01 0.191E+01 0.624E+00 -.382E-02 0.591E-03 0.152E-03
-.288E+01 -.109E+01 0.148E+01 0.285E+01 0.110E+01 -.147E+01 -.140E-01 0.198E-01 -.172E-01 0.193E-02 -.677E-03 -.584E-03
-.196E+02 -.349E+01 0.539E+01 0.221E+02 0.466E+01 -.616E+01 -.258E+01 -.115E+01 0.771E+00 0.606E-02 0.692E-03 -.138E-02
0.200E+01 -.193E-01 -.106E+01 -.193E+01 -.589E-01 0.113E+01 -.126E-01 0.102E-01 -.128E-01 -.281E-02 -.635E-03 -.188E-02
-.168E+01 -.169E+01 0.114E+01 0.162E+01 0.178E+01 -.117E+01 0.106E-01 0.452E-01 0.643E-01 0.103E-02 0.942E-03 -.257E-02
-.520E+01 -.442E+01 0.148E+01 0.518E+01 0.434E+01 -.147E+01 -.271E-01 0.102E+00 -.153E-01 0.512E-02 -.126E-03 -.114E-02
-.262E+01 -.139E+01 -.300E+01 0.263E+01 0.136E+01 0.299E+01 0.526E-03 -.558E-02 0.433E-01 0.249E-02 0.137E-02 0.812E-03
0.223E+01 -.604E+00 -.221E+01 -.221E+01 0.547E+00 0.220E+01 -.167E-01 0.243E-01 -.680E-02 -.258E-02 -.520E-03 0.119E-02
0.627E+01 0.515E+00 0.288E+00 -.624E+01 -.562E+00 -.287E+00 -.122E-01 0.167E-01 -.196E-01 -.223E-02 -.919E-03 0.229E-02
0.287E+01 -.277E+00 -.195E+01 -.292E+01 0.301E+00 0.189E+01 -.201E-01 -.283E-01 0.657E-02 -.171E-02 -.108E-02 -.517E-03
-.902E+00 -.778E+00 0.701E+00 0.876E+00 0.793E+00 -.709E+00 -.869E-02 -.313E-01 0.403E-02 -.216E-02 0.164E-02 0.668E-03
0.193E+01 -.628E+00 0.145E+01 -.191E+01 0.550E+00 -.141E+01 0.618E-02 -.153E-02 -.330E-02 -.352E-02 0.300E-03 -.287E-03
0.155E+01 -.183E+01 -.319E+01 -.159E+01 0.177E+01 0.313E+01 0.289E-01 0.356E-01 0.763E-02 -.157E-02 0.127E-02 -.204E-02
0.308E+01 0.600E+00 -.233E+01 -.302E+01 -.591E+00 0.223E+01 -.312E-01 -.406E-01 0.509E-02 -.359E-02 0.664E-04 -.556E-03
0.541E+01 0.438E+00 0.987E+00 -.532E+01 -.475E+00 -.893E+00 0.147E-01 0.344E-01 -.508E-01 -.367E-02 0.205E-03 0.396E-03
-.139E+01 0.783E+00 -.588E+00 0.147E+01 -.808E+00 0.680E+00 0.383E-02 0.889E-01 0.137E-01 0.123E-02 -.152E-02 0.881E-03
-.180E+01 -.139E+01 -.266E+01 0.175E+01 0.146E+01 0.262E+01 -.169E-01 -.403E-01 0.319E-01 0.236E-02 -.907E-03 0.892E-03
0.496E+01 -.907E+00 0.383E+01 -.493E+01 0.975E+00 -.381E+01 0.166E-01 -.359E-01 0.305E-01 -.283E-02 -.126E-02 0.746E-03
-.389E+01 0.153E+01 0.295E+01 0.393E+01 -.153E+01 -.292E+01 -.311E-01 -.358E-01 0.508E-02 -.644E-03 0.551E-03 -.147E-02
-----------------------------------------------------------------------------------------------
-.276E+00 -.383E+00 0.151E+01 0.222E-14 0.933E-14 0.111E-13 0.260E+00 0.391E+00 -.151E+01 0.227E-01 -.857E-02 -.697E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.37361 12.29432 6.15842 -0.026585 -0.041847 0.035226
14.52403 7.15564 9.88165 0.005655 0.069795 0.050315
6.59507 5.38083 5.22024 -0.050561 -0.001712 0.025809
1.82276 3.42552 11.28276 -0.026021 -0.023609 -0.103310
4.26410 1.08865 5.26370 -0.057593 -0.000340 -0.032566
7.77412 2.88976 10.64776 0.066892 0.017901 0.050360
4.65264 -0.71477 11.54180 -0.032410 0.070675 -0.150337
10.21598 0.03128 6.64867 0.065329 -0.034820 -0.019919
0.05109 8.50090 3.81439 -0.004115 0.021216 0.013921
2.74619 5.43741 4.32908 -0.032756 0.006890 0.020598
1.21228 7.55583 3.47883 0.083377 -0.042288 -0.017673
7.96274 7.90437 1.74676 -0.044041 0.022768 -0.002576
5.62710 1.68639 4.86356 -0.031360 0.016353 -0.001584
12.02998 12.26211 11.72691 0.055402 -0.068570 0.058975
1.69418 8.65897 0.35875 -0.046057 0.135880 0.030632
4.53238 8.74436 4.03816 -0.044710 0.021552 -0.006848
3.71697 7.24248 8.42929 0.007498 -0.038817 0.040418
10.46402 8.85485 10.50535 -0.004176 -0.033080 -0.019867
14.31937 4.22925 5.33453 0.023101 -0.031925 -0.016844
13.07121 2.82613 8.52814 -0.070781 -0.005145 -0.054856
10.49500 4.96305 6.13163 -0.036815 -0.014605 -0.002978
11.93276 3.05032 2.48921 0.015602 -0.078737 0.037177
-0.10360 10.93098 9.73256 -0.017702 -0.027666 -0.060028
11.39317 5.17413 10.63506 0.026618 -0.031866 -0.100297
12.55452 8.18620 6.92700 0.105909 -0.002085 0.043947
7.05511 9.94310 8.39420 0.079095 0.062792 0.107001
7.66914 6.82638 8.91715 -0.062269 0.034237 -0.005236
12.76487 -0.76345 3.13955 0.039933 0.031025 0.047267
8.06862 1.72392 3.11183 0.013541 -0.033970 0.033275
-----------------------------------------------------------------------------------
total drift: 0.007315 -0.001277 -0.001280
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.5123315489 eV
energy without entropy= -20.9593601799 energy(sigma->0) = -21.32800776
d Force = 0.1926552E-01[ 0.195E-01, 0.190E-01] d Energy = 0.1925572E-01 0.980E-05
d Force =-0.5684131E+00[-0.572E+00,-0.565E+00] d Ewald =-0.5684134E+00 0.297E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.101E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 234.1895
eigenvalue spectrum of G is932.6204932.6204448.0459448.0459372.7936147.0166 97.4232 35.0210 19.4888 19.4888
5.6700 10.1023 15.2765 15.2765 13.9527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5452685E-02 (-0.1755589E+00)
number of electron 63.9999950 magnetization
augmentation part -0.5499233 magnetization
free energy = -0.215177886606E+02 energy without entropy= -0.209661104496E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.4644401E-01 (-0.1738068E-01)
number of electron 63.9999952 magnetization
augmentation part -0.6558117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0228
0.0228
free energy = -0.215642326685E+02 energy without entropy= -0.209875598946E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) : 0.5197901E-01 (-0.1380052E-01)
number of electron 63.9999950 magnetization
augmentation part -0.5454099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0645
0.1078 0.0212
free energy = -0.215122536574E+02 energy without entropy= -0.209617389661E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.1233807E-01 (-0.2299087E-02)
number of electron 63.9999950 magnetization
augmentation part -0.5576219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0732
0.1748 0.0248 0.0200
free energy = -0.215245917234E+02 energy without entropy= -0.209763398624E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) : 0.2774977E-02 (-0.2275377E-02)
number of electron 63.9999950 magnetization
augmentation part -0.5548915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1455
0.4693 0.0733 0.0216 0.0179
free energy = -0.215218167460E+02 energy without entropy= -0.209692311742E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1408697E-02 (-0.1362566E-02)
number of electron 63.9999949 magnetization
augmentation part -0.5234092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1323
0.5188 0.0769 0.0176 0.0217 0.0266
free energy = -0.215232254428E+02 energy without entropy= -0.209803100133E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) : 0.1486207E-02 (-0.1058356E-02)
number of electron 63.9999951 magnetization
augmentation part -0.5638443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1396
0.5856 0.1244 0.0696 0.0217 0.0174 0.0187
free energy = -0.215217392359E+02 energy without entropy= -0.209625257532E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1794522E-05 (-0.6349984E-03)
number of electron 63.9999950 magnetization
augmentation part -0.5779066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1312
0.6027 0.1540 0.0723 0.0316 0.0217 0.0185 0.0172
free energy = -0.215217410304E+02 energy without entropy= -0.209652222847E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 9) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) : 0.5809605E-03 (-0.2536213E-03)
number of electron 63.9999950 magnetization
augmentation part -0.5461998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1340
0.5693 0.2393 0.1064 0.0701 0.0292 0.0217 0.0184 0.0172
free energy = -0.215211600699E+02 energy without entropy= -0.209700876736E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 10) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9326663E-04 (-0.9924464E-04)
number of electron 63.9999950 magnetization
augmentation part -0.5538985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1772
0.5942 0.5942 0.1582 0.0924 0.0694 0.0290 0.0217 0.0184 0.0172
free energy = -0.215212533365E+02 energy without entropy= -0.209674691238E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 11) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.9253403E-04 (-0.5003721E-04)
number of electron 63.9999950 magnetization
augmentation part -0.5507547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2104
0.7858 0.7858 0.1718 0.1165 0.0892 0.0690 0.0290 0.0217 0.0172 0.0184
free energy = -0.215213458705E+02 energy without entropy= -0.209691418963E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 12) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) : 0.6212637E-04 (-0.3707038E-04)
number of electron 63.9999950 magnetization
augmentation part -0.5512815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2645
1.0789 1.0789 0.2532 0.1667 0.0969 0.0691 0.0798 0.0290 0.0217 0.0172
0.0184
free energy = -0.215212837442E+02 energy without entropy= -0.209685575263E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1463304E-06 (-0.2655795E-04)
number of electron 63.9999950 magnetization
augmentation part -0.5521253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3047
1.5975 1.0758 0.3500 0.1729 0.1337 0.0945 0.0690 0.0772 0.0290 0.0217
0.0172 0.0184
free energy = -0.215212838905E+02 energy without entropy= -0.209678100437E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 14) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2612422E-05 (-0.1136377E-04)
number of electron 63.9999950 magnetization
augmentation part -0.5516942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3088
1.8719 0.9978 0.3741 0.1849 0.1567 0.0999 0.0983 0.0690 0.0754 0.0290
0.0217 0.0172 0.0184
free energy = -0.215212865029E+02 energy without entropy= -0.209687580337E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 15) ---------------------------------------
eigenvalue-minimisations : 337
total energy-change (2. order) : 0.1646537E-05 (-0.6689581E-05)
number of electron 63.9999950 magnetization
augmentation part -0.5516942 magnetization
free energy = -0.215212848564E+02 energy without entropy= -0.209679906061E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8056 2 -74.0200 3 -73.9795 4 -96.2053 5 -95.7089
6 -96.1348 7 -96.0895 8 -96.3627 9 -95.6561 10 -78.8841
11 -40.7803 12 -40.5112 13 -41.0965 14 -40.5787 15 -40.2461
16 -40.4446 17 -40.5615 18 -40.7167 19 -40.7607 20 -40.5708
21 -40.6567 22 -40.6192 23 -40.6879 24 -40.6513 25 -40.4914
26 -40.2436 27 -40.6635 28 -40.3919 29 -40.1173
E-fermi : -4.7832 XC(G=0): -3.4130 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6357 2.00000
2 -16.2709 2.00000
3 -16.2607 2.00000
4 -16.2159 2.00000
5 -12.6049 2.00000
6 -12.3623 2.00000
7 -11.7337 2.00000
8 -11.7164 2.00000
9 -11.6652 2.00000
10 -11.5898 2.00000
11 -7.2543 2.00000
12 -7.0070 2.00000
13 -5.3092 2.00127
14 -5.2613 2.00372
15 -5.2266 2.00746
16 -5.1065 2.04461
17 -5.0954 2.04975
18 -5.0758 2.05854
19 -5.0254 2.07085
20 -5.0080 2.06734
21 -4.9652 2.02616
22 -4.9413 1.97507
23 -4.9228 1.91826
24 -4.8978 1.81497
25 -4.8837 1.74268
26 -4.8667 1.64297
27 -4.8479 1.51732
28 -4.8339 1.41388
29 -4.8158 1.27148
30 -4.8082 1.20932
31 -4.8009 1.14900
32 -4.7931 1.08397
33 -4.7755 0.93477
34 -4.7592 0.79816
35 -4.7559 0.77144
36 -4.7427 0.66464
37 -4.7215 0.50439
38 -4.6948 0.32679
39 -4.6882 0.28756
40 -4.6724 0.20320
41 -4.6708 0.19551
42 -4.6575 0.13515
43 -4.6403 0.07046
44 -4.6279 0.03249
45 -4.6185 0.00826
46 -4.5994 -0.02905
47 -4.5872 -0.04591
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6356 2.00000
2 -16.2709 2.00000
3 -16.2607 2.00000
4 -16.2159 2.00000
5 -12.6049 2.00000
6 -12.3623 2.00000
7 -11.7337 2.00000
8 -11.7163 2.00000
9 -11.6652 2.00000
10 -11.5899 2.00000
11 -7.2542 2.00000
12 -7.0070 2.00000
13 -5.3431 2.00055
14 -5.2694 2.00313
15 -5.1590 2.02318
16 -5.1400 2.03011
17 -5.1170 2.03984
18 -5.0426 2.06947
19 -5.0311 2.07085
20 -4.9785 2.04503
21 -4.9508 1.99819
22 -4.9318 1.94796
23 -4.9266 1.93128
24 -4.9127 1.88037
25 -4.8778 1.70962
26 -4.8667 1.64292
27 -4.8488 1.52351
28 -4.8348 1.42063
29 -4.8205 1.30987
30 -4.8066 1.19613
31 -4.8039 1.17380
32 -4.7883 1.04339
33 -4.7699 0.88740
34 -4.7535 0.75203
35 -4.7498 0.72181
36 -4.7381 0.62851
37 -4.7303 0.56911
38 -4.7200 0.49369
39 -4.7125 0.44102
40 -4.6940 0.32216
41 -4.6680 0.18183
42 -4.6602 0.14650
43 -4.6290 0.03545
44 -4.6211 0.01464
45 -4.6168 0.00434
46 -4.6028 -0.02351
47 -4.5788 -0.05450
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6356 2.00000
2 -16.2709 2.00000
3 -16.2607 2.00000
4 -16.2159 2.00000
5 -12.6049 2.00000
6 -12.3623 2.00000
7 -11.7336 2.00000
8 -11.7164 2.00000
9 -11.6653 2.00000
10 -11.5898 2.00000
11 -7.2543 2.00000
12 -7.0069 2.00000
13 -5.3106 2.00123
14 -5.2524 2.00449
15 -5.2058 2.01091
16 -5.1614 2.02237
17 -5.0933 2.05071
18 -5.0692 2.06125
19 -5.0380 2.07022
20 -4.9862 2.05320
21 -4.9697 2.03326
22 -4.9374 1.96460
23 -4.9140 1.88568
24 -4.8927 1.79007
25 -4.8755 1.69632
26 -4.8650 1.63203
27 -4.8590 1.59327
28 -4.8326 1.40426
29 -4.8166 1.27844
30 -4.8059 1.19103
31 -4.7977 1.12215
32 -4.7836 1.00343
33 -4.7657 0.85265
34 -4.7577 0.78594
35 -4.7477 0.70476
36 -4.7321 0.58303
37 -4.7206 0.49791
38 -4.7187 0.48436
39 -4.7073 0.40588
40 -4.6741 0.21209
41 -4.6673 0.17873
42 -4.6477 0.09647
43 -4.6401 0.06969
44 -4.6219 0.01648
45 -4.6124 -0.00519
46 -4.6104 -0.00933
47 -4.5893 -0.04328
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6355 2.00000
2 -16.2709 2.00000
3 -16.2606 2.00000
4 -16.2159 2.00000
5 -12.6049 2.00000
6 -12.3623 2.00000
7 -11.7336 2.00000
8 -11.7163 2.00000
9 -11.6653 2.00000
10 -11.5899 2.00000
11 -7.2542 2.00000
12 -7.0069 2.00000
13 -5.3306 2.00075
14 -5.2754 2.00275
15 -5.2042 2.01122
16 -5.1248 2.03642
17 -5.0754 2.05869
18 -5.0471 2.06849
19 -5.0429 2.06941
20 -4.9869 2.05392
21 -4.9626 2.02175
22 -4.9290 1.93925
23 -4.9191 1.90509
24 -4.8950 1.80158
25 -4.8722 1.67661
26 -4.8624 1.61543
27 -4.8503 1.53357
28 -4.8299 1.38354
29 -4.8207 1.31134
30 -4.8067 1.19724
31 -4.8032 1.16805
32 -4.7869 1.03133
33 -4.7750 0.93046
34 -4.7628 0.82863
35 -4.7537 0.75288
36 -4.7429 0.66623
37 -4.7260 0.53719
38 -4.7142 0.45290
39 -4.7033 0.38011
40 -4.6964 0.33655
41 -4.6815 0.25041
42 -4.6561 0.12954
43 -4.6455 0.08826
44 -4.6326 0.04581
45 -4.6247 0.02366
46 -4.5847 -0.04869
47 -4.5610 -0.06627
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.695 -0.321 -0.011 -0.007 0.017 0.001 0.001 -0.003
-0.321 0.041 0.010 0.004 -0.010 -0.000 -0.000 0.000
-0.011 0.010 1.017 0.028 0.012 -0.001 -0.001 -0.000
-0.007 0.004 0.028 1.003 -0.009 -0.001 -0.002 0.000
0.017 -0.010 0.012 -0.009 1.028 -0.000 0.000 -0.002
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -245.00901 -171.29466 -342.60088 -38.37415 -13.43797 1.45231
Hartree 321.21200 406.31209 264.07376 -28.04090 -13.01998 11.02277
E(xc) -193.33165 -193.24831 -193.38421 0.00814 -0.07042 -0.03937
Local -711.48848 -868.43215 -542.65781 70.20508 26.51241 -4.47022
n-local 173.82203 167.93140 163.47387 -1.43255 0.37385 -3.56512
augment -34.93367 -33.60172 -32.31809 0.30268 -0.03605 0.93764
Kinetic 667.52718 668.74029 663.86239 -2.93939 1.01241 -4.51783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7323198 -18.1237768 -14.0816787 -0.2710943 1.3342621 0.8201772
in kB -12.4111775 -13.4432891 -10.4450678 -0.2010839 0.9896873 0.6083654
external PRESSURE = -12.0998448 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+02 -.169E+01 -.387E+01 -.110E+02 0.194E+01 0.390E+01 0.517E-01 -.291E+00 0.156E-01 -.205E-01 -.320E-02 -.697E-02
0.106E+02 -.416E+00 -.438E+01 -.107E+02 0.556E+00 0.424E+01 0.152E+00 -.571E-01 0.200E+00 -.341E-02 -.101E-01 -.156E-01
-.301E+02 -.810E+01 -.773E+00 0.300E+02 0.839E+01 0.598E+00 0.669E-02 -.304E+00 0.190E+00 0.147E-01 0.170E-02 0.116E-01
0.236E+00 0.470E+01 -.764E+00 -.405E+00 -.448E+01 0.115E+01 0.155E+00 -.256E+00 -.486E+00 -.591E-02 0.691E-02 -.773E-02
0.350E+01 0.166E+02 -.406E+01 -.634E+01 -.185E+02 0.542E+01 0.276E+01 0.186E+01 -.139E+01 0.505E-02 -.135E-02 0.594E-02
-.670E+01 -.184E+01 -.498E+01 0.676E+01 0.180E+01 0.477E+01 -.137E-01 0.696E-01 0.263E+00 0.134E-01 -.169E-02 -.409E-02
-.778E+01 0.388E+01 -.266E+00 0.796E+01 -.416E+01 0.759E+00 -.244E+00 0.338E+00 -.634E+00 0.161E-01 -.981E-03 -.813E-02
0.448E+01 0.296E+01 0.979E+00 -.456E+01 -.283E+01 -.956E+00 0.157E+00 -.183E+00 -.394E-01 0.458E-03 0.584E-02 0.239E-02
0.312E+02 -.158E+02 0.387E+01 -.338E+02 0.173E+02 -.289E+01 0.268E+01 -.148E+01 -.984E+00 -.148E-01 -.102E-02 0.106E-01
0.129E+01 0.836E+01 0.510E+01 -.882E+00 -.813E+01 -.494E+01 -.448E+00 -.220E+00 -.156E+00 0.236E-02 -.332E-02 0.206E-01
-.837E+01 0.561E+01 0.798E+01 0.108E+02 -.754E+01 -.862E+01 -.231E+01 0.190E+01 0.624E+00 -.410E-02 0.630E-03 0.333E-02
-.288E+01 -.110E+01 0.148E+01 0.284E+01 0.111E+01 -.147E+01 -.138E-01 0.197E-01 -.170E-01 0.306E-02 -.666E-03 -.484E-03
-.196E+02 -.352E+01 0.542E+01 0.221E+02 0.471E+01 -.620E+01 -.258E+01 -.116E+01 0.774E+00 0.430E-02 -.529E-04 0.126E-02
0.205E+01 -.744E-01 -.113E+01 -.197E+01 -.118E-01 0.119E+01 -.120E-01 0.950E-02 -.140E-01 -.441E-02 0.278E-02 0.679E-03
-.167E+01 -.165E+01 0.110E+01 0.162E+01 0.175E+01 -.113E+01 0.121E-01 0.464E-01 0.638E-01 -.134E-02 -.124E-02 -.289E-02
-.522E+01 -.443E+01 0.149E+01 0.520E+01 0.435E+01 -.148E+01 -.272E-01 0.101E+00 -.151E-01 0.103E-02 0.126E-03 0.269E-02
-.263E+01 -.136E+01 -.299E+01 0.264E+01 0.133E+01 0.299E+01 0.353E-03 -.560E-02 0.432E-01 0.334E-03 0.110E-02 -.482E-03
0.226E+01 -.613E+00 -.224E+01 -.224E+01 0.552E+00 0.222E+01 -.165E-01 0.236E-01 -.701E-02 -.474E-03 0.834E-03 -.797E-03
0.629E+01 0.503E+00 0.297E+00 -.624E+01 -.554E+00 -.293E+00 -.122E-01 0.165E-01 -.189E-01 -.531E-02 0.849E-03 0.841E-03
0.291E+01 -.325E+00 -.197E+01 -.295E+01 0.344E+00 0.190E+01 -.197E-01 -.288E-01 0.592E-02 -.505E-02 0.103E-02 -.116E-02
-.926E+00 -.776E+00 0.704E+00 0.893E+00 0.790E+00 -.713E+00 -.903E-02 -.316E-01 0.405E-02 0.179E-02 -.438E-03 0.487E-03
0.193E+01 -.615E+00 0.147E+01 -.192E+01 0.540E+00 -.143E+01 0.596E-02 -.123E-02 -.302E-02 -.239E-02 -.233E-03 0.311E-03
0.155E+01 -.186E+01 -.318E+01 -.160E+01 0.179E+01 0.312E+01 0.290E-01 0.358E-01 0.836E-02 -.233E-02 -.162E-02 -.257E-02
0.312E+01 0.660E+00 -.234E+01 -.306E+01 -.640E+00 0.224E+01 -.305E-01 -.394E-01 0.558E-02 -.206E-02 -.285E-02 -.122E-02
0.539E+01 0.477E+00 0.104E+01 -.530E+01 -.502E+00 -.940E+00 0.123E-01 0.362E-01 -.489E-01 -.879E-03 -.290E-02 -.138E-02
-.142E+01 0.787E+00 -.575E+00 0.149E+01 -.811E+00 0.672E+00 0.253E-02 0.891E-01 0.142E-01 0.208E-02 -.338E-03 -.806E-03
-.178E+01 -.137E+01 -.265E+01 0.173E+01 0.144E+01 0.261E+01 -.164E-01 -.403E-01 0.321E-01 0.688E-03 -.161E-02 -.425E-03
0.498E+01 -.943E+00 0.382E+01 -.495E+01 0.101E+01 -.381E+01 0.171E-01 -.366E-01 0.303E-01 -.328E-02 0.162E-02 0.129E-02
-.389E+01 0.155E+01 0.295E+01 0.393E+01 -.155E+01 -.293E+01 -.315E-01 -.353E-01 0.396E-02 0.451E-02 0.304E-03 -.717E-03
-----------------------------------------------------------------------------------------------
-.240E+00 -.368E+00 0.153E+01 0.266E-14 0.140E-13 -.311E-14 0.250E+00 0.375E+00 -.154E+01 -.644E-02 -.992E-02 0.660E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.38017 12.29433 6.16617 -0.023787 -0.040798 0.034714
14.51967 7.16644 9.88356 -0.002305 0.073511 0.045292
6.59714 5.37935 5.22156 -0.044864 -0.002832 0.026554
1.81913 3.42297 11.27396 -0.020899 -0.031470 -0.103683
4.26488 1.08776 5.26380 -0.072321 -0.008572 -0.026576
7.77699 2.88777 10.64858 0.067684 0.021285 0.050437
4.63379 -0.71886 11.52243 -0.047059 0.059640 -0.149562
10.22152 0.02308 6.65370 0.075055 -0.040582 -0.014475
0.05239 8.50376 3.81627 0.011363 0.015131 0.010244
2.74240 5.44047 4.32874 -0.037988 0.011419 0.021088
1.21310 7.55663 3.47922 0.071022 -0.031151 -0.018250
7.96113 7.90437 1.74767 -0.043905 0.021950 -0.001904
5.62584 1.68700 4.86324 -0.017377 0.023328 -0.005139
12.04297 12.24512 11.71012 0.059271 -0.073879 0.050615
1.69177 8.66466 0.35843 -0.039151 0.142216 0.028506
4.53139 8.74185 4.03869 -0.045500 0.018305 -0.005825
3.71532 7.23876 8.43093 0.006871 -0.038283 0.040189
10.46080 8.84783 10.50208 -0.002661 -0.036701 -0.022787
14.32245 4.22668 5.34009 0.023481 -0.033556 -0.014289
13.07274 2.82417 8.51823 -0.066669 -0.008633 -0.061846
10.49244 4.95763 6.13143 -0.041108 -0.017788 -0.004239
11.93096 3.05171 2.49554 0.014763 -0.076188 0.041775
-0.09729 10.92975 9.73782 -0.020996 -0.028488 -0.054713
11.39928 5.18524 10.63611 0.029109 -0.021862 -0.098385
12.54670 8.20473 6.94461 0.100429 0.008022 0.052277
7.05000 9.94498 8.39813 0.073190 0.065137 0.110469
7.67507 6.82843 8.91876 -0.059574 0.033705 -0.003540
12.76912 -0.76464 3.13674 0.041570 0.028103 0.045818
8.06752 1.72693 3.11033 0.012357 -0.030968 0.027234
-----------------------------------------------------------------------------------
total drift: 0.004239 -0.003123 0.003100
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.5212848564 eV
energy without entropy= -20.9679906061 energy(sigma->0) = -21.33685344
d Force = 0.8961684E-02[ 0.979E-02, 0.813E-02] d Energy = 0.8953307E-02 0.838E-05
d Force =-0.2185618E+00[-0.227E+00,-0.210E+00] d Ewald =-0.2185544E+00-0.738E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.101E-01 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 68.6110
eigenvalue spectrum of G is286.7583226.4151 37.5476 37.5476 22.4325 22.4325 15.7949 15.7949 8.8717 12.5146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2924272E+00 (-0.6033963E+01)
number of electron 64.0000033 magnetization
augmentation part -0.5376538 magnetization
free energy = -0.212288593220E+02 energy without entropy= -0.206687903921E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.9143500E+00 (-0.3458026E+00)
number of electron 64.0000033 magnetization
augmentation part -0.4782852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0360
0.0360
free energy = -0.221432092811E+02 energy without entropy= -0.219062118803E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4914426E+00 (-0.1304937E+00)
number of electron 64.0000034 magnetization
augmentation part -0.6032011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0889
0.1562 0.0216
free energy = -0.216517666705E+02 energy without entropy= -0.211646230634E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) : 0.2318231E+00 (-0.9537967E-01)
number of electron 64.0000023 magnetization
augmentation part -0.6528031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0994
0.2326 0.0444 0.0211
free energy = -0.214199435775E+02 energy without entropy= -0.208698245190E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9192269E-01 (-0.8286962E-01)
number of electron 64.0000052 magnetization
augmentation part -0.3756613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1448
0.4453 0.0891 0.0202 0.0246
free energy = -0.215118662640E+02 energy without entropy= -0.210768812646E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8822480E-01 (-0.6706693E-01)
number of electron 64.0000031 magnetization
augmentation part -0.4681808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1407
0.4992 0.1061 0.0538 0.0242 0.0201
free energy = -0.214236414626E+02 energy without entropy= -0.208647828226E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.7337538E-01 (-0.4496857E-01)
number of electron 64.0000025 magnetization
augmentation part -0.8381521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1409
0.5610 0.1428 0.0740 0.0201 0.0238 0.0238
free energy = -0.214970168402E+02 energy without entropy= -0.209069237702E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8997485E-01 (-0.4509336E-01)
number of electron 64.0000041 magnetization
augmentation part -0.6434402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1308
0.5795 0.1559 0.0797 0.0367 0.0230 0.0203 0.0203
free energy = -0.214070419943E+02 energy without entropy= -0.208592222814E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 9) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) : 0.2006222E-01 (-0.1634710E-01)
number of electron 64.0000032 magnetization
augmentation part -0.4694394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1320
0.5381 0.2361 0.1146 0.0761 0.0276 0.0240 0.0199 0.0199
free energy = -0.213869797725E+02 energy without entropy= -0.208555705101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 10) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2034277E-03 (-0.5336545E-02)
number of electron 64.0000035 magnetization
augmentation part -0.5430215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1598
0.5183 0.5183 0.1499 0.0884 0.0719 0.0281 0.0238 0.0198 0.0198
free energy = -0.213871832002E+02 energy without entropy= -0.208311080834E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2332292E-03 (-0.3232905E-02)
number of electron 64.0000034 magnetization
augmentation part -0.5264634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2076
0.7558 0.7558 0.1837 0.1354 0.0834 0.0707 0.0280 0.0238 0.0198 0.0198
free energy = -0.213874164294E+02 energy without entropy= -0.208320271268E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.1710802E-03 (-0.1849604E-02)
number of electron 64.0000033 magnetization
augmentation part -0.5384717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2552
1.0212 1.0212 0.2403 0.1648 0.1153 0.0818 0.0706 0.0280 0.0238 0.0198
0.0198
free energy = -0.213872453491E+02 energy without entropy= -0.208315978462E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 13) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.1173885E-02 (-0.1339124E-02)
number of electron 64.0000033 magnetization
augmentation part -0.5542160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2850
1.2126 1.2126 0.3150 0.1891 0.1420 0.1043 0.0818 0.0706 0.0280 0.0238
0.0198 0.0198
free energy = -0.213860714639E+02 energy without entropy= -0.208205669944E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.7898055E-04 (-0.7699785E-03)
number of electron 64.0000033 magnetization
augmentation part -0.5594164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3037
1.5454 1.1699 0.4106 0.2156 0.1565 0.1176 0.0891 0.0818 0.0706 0.0280
0.0238 0.0198 0.0198
free energy = -0.213859924833E+02 energy without entropy= -0.208228962487E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 15) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2571842E-03 (-0.6682840E-03)
number of electron 64.0000032 magnetization
augmentation part -0.5664197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3207
1.9868 1.0089 0.5041 0.2593 0.1608 0.1443 0.1076 0.0813 0.0707 0.0746
0.0280 0.0238 0.0198 0.0198
free energy = -0.213862496676E+02 energy without entropy= -0.208174734816E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1300902E-03 (-0.3965525E-03)
number of electron 64.0000033 magnetization
augmentation part -0.5615991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3205
2.1272 0.9671 0.5362 0.3030 0.1678 0.1678 0.1199 0.0280 0.0198 0.0198
0.0238 0.1005 0.0806 0.0705 0.0748
free energy = -0.213861195774E+02 energy without entropy= -0.208199878772E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.3707535E-03 (-0.2011180E-03)
number of electron 64.0000033 magnetization
augmentation part -0.5600605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3321
2.2188 0.9173 0.5389 0.5389 0.2449 0.1763 0.1444 0.1190 0.0280 0.0198
0.0198 0.0238 0.0991 0.0813 0.0706 0.0728
free energy = -0.213857488238E+02 energy without entropy= -0.208209096045E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2588192E-03 (-0.1155151E-03)
number of electron 64.0000033 magnetization
augmentation part -0.5535263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3439
2.3008 0.8454 0.8454 0.6093 0.2647 0.1785 0.1486 0.1316 0.0198 0.0198
0.0280 0.0238 0.1093 0.0956 0.0809 0.0705 0.0736
free energy = -0.213860076430E+02 energy without entropy= -0.208235547491E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 19) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.1221925E-03 (-0.7932942E-04)
number of electron 64.0000033 magnetization
augmentation part -0.5517434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3587
2.3629 0.9677 0.9677 0.6229 0.3184 0.2569 0.1674 0.1558 0.0198 0.0198
0.0238 0.0280 0.1223 0.1047 0.0938 0.0811 0.0706 0.0732
free energy = -0.213858854505E+02 energy without entropy= -0.208241871846E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 20) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.5343246E-05 (-0.3659225E-04)
number of electron 64.0000033 magnetization
augmentation part -0.5517978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3697
2.4288 1.0634 1.0634 0.6335 0.4379 0.2709 0.1802 0.1638 0.1477 0.0198
0.0198 0.0238 0.0280 0.1210 0.1040 0.0932 0.0810 0.0706 0.0733
free energy = -0.213858907937E+02 energy without entropy= -0.208243787883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 21) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3514784E-05 (-0.1749955E-04)
number of electron 64.0000033 magnetization
augmentation part -0.5517009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3839
2.5057 1.1754 1.1754 0.6433 0.5737 0.2885 0.2276 0.1721 0.0198 0.0198
0.0238 0.0280 0.1465 0.1376 0.1201 0.1035 0.0930 0.0811 0.0706 0.0733
free energy = -0.213858943085E+02 energy without entropy= -0.208241709558E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 22) ---------------------------------------
eigenvalue-minimisations : 499
total energy-change (2. order) :-0.2635907E-05 (-0.1114185E-04)
number of electron 64.0000033 magnetization
augmentation part -0.5523693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3867
2.5543 1.2275 1.2275 0.6439 0.6439 0.3118 0.2439 0.1883 0.1693 0.1541
0.0198 0.0198 0.0238 0.0280 0.1265 0.1171 0.1034 0.0931 0.0811 0.0706
0.0733
free energy = -0.213858969444E+02 energy without entropy= -0.208239754669E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 23) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.9378137E-05 (-0.5023734E-05)
number of electron 64.0000033 magnetization
augmentation part -0.5523693 magnetization
free energy = -0.213858875663E+02 energy without entropy= -0.208243345453E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8047 2 -74.0140 3 -73.9758 4 -96.1999 5 -95.6998
6 -96.1290 7 -96.0985 8 -96.3495 9 -95.6816 10 -78.8798
11 -40.7907 12 -40.5071 13 -41.0843 14 -40.5863 15 -40.2546
16 -40.4396 17 -40.5682 18 -40.7091 19 -40.7393 20 -40.5746
21 -40.6675 22 -40.6137 23 -40.6736 24 -40.6511 25 -40.5037
26 -40.2524 27 -40.6540 28 -40.3784 29 -40.1106
E-fermi : -4.7820 XC(G=0): -3.4159 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6322 2.00000
2 -16.2686 2.00000
3 -16.2587 2.00000
4 -16.2150 2.00000
5 -12.5953 2.00000
6 -12.3821 2.00000
7 -11.7305 2.00000
8 -11.7177 2.00000
9 -11.6628 2.00000
10 -11.5955 2.00000
11 -7.2488 2.00000
12 -7.0232 2.00000
13 -5.3050 2.00136
14 -5.2498 2.00461
15 -5.2175 2.00864
16 -5.0916 2.05095
17 -5.0888 2.05221
18 -5.0639 2.06285
19 -5.0324 2.07069
20 -5.0021 2.06533
21 -4.9600 2.01923
22 -4.9378 1.96890
23 -4.9190 1.90901
24 -4.8874 1.76899
25 -4.8848 1.75528
26 -4.8659 1.64567
27 -4.8480 1.52635
28 -4.8375 1.45030
29 -4.8128 1.25774
30 -4.8078 1.21607
31 -4.7988 1.14175
32 -4.7937 1.09908
33 -4.7757 0.94643
34 -4.7582 0.80067
35 -4.7563 0.78490
36 -4.7424 0.67228
37 -4.7194 0.49800
38 -4.6976 0.35159
39 -4.6874 0.29050
40 -4.6745 0.22002
41 -4.6675 0.18544
42 -4.6574 0.14010
43 -4.6416 0.07893
44 -4.6272 0.03373
45 -4.6169 0.00737
46 -4.5947 -0.03440
47 -4.5850 -0.04702
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6321 2.00000
2 -16.2686 2.00000
3 -16.2587 2.00000
4 -16.2150 2.00000
5 -12.5953 2.00000
6 -12.3820 2.00000
7 -11.7305 2.00000
8 -11.7176 2.00000
9 -11.6628 2.00000
10 -11.5956 2.00000
11 -7.2487 2.00000
12 -7.0232 2.00000
13 -5.3335 2.00068
14 -5.2614 2.00362
15 -5.1463 2.02722
16 -5.1393 2.02990
17 -5.1065 2.04405
18 -5.0391 2.06986
19 -5.0292 2.07088
20 -4.9755 2.04280
21 -4.9441 1.98529
22 -4.9296 1.94502
23 -4.9238 1.92607
24 -4.9058 1.85678
25 -4.8744 1.69738
26 -4.8660 1.64626
27 -4.8434 1.49351
28 -4.8334 1.41973
29 -4.8175 1.29553
30 -4.8063 1.20428
31 -4.8011 1.16097
32 -4.7873 1.04507
33 -4.7704 0.90186
34 -4.7523 0.75175
35 -4.7492 0.72622
36 -4.7376 0.63473
37 -4.7305 0.57961
38 -4.7201 0.50316
39 -4.7071 0.41302
40 -4.6969 0.34730
41 -4.6670 0.18319
42 -4.6601 0.15141
43 -4.6291 0.03910
44 -4.6175 0.00895
45 -4.6139 0.00062
46 -4.6004 -0.02555
47 -4.5801 -0.05218
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6321 2.00000
2 -16.2686 2.00000
3 -16.2587 2.00000
4 -16.2150 2.00000
5 -12.5953 2.00000
6 -12.3820 2.00000
7 -11.7304 2.00000
8 -11.7177 2.00000
9 -11.6628 2.00000
10 -11.5955 2.00000
11 -7.2488 2.00000
12 -7.0231 2.00000
13 -5.3054 2.00135
14 -5.2399 2.00563
15 -5.1899 2.01403
16 -5.1621 2.02174
17 -5.0878 2.05269
18 -5.0626 2.06333
19 -5.0307 2.07081
20 -4.9812 2.04943
21 -4.9655 2.02860
22 -4.9369 1.96647
23 -4.9054 1.85517
24 -4.8872 1.76841
25 -4.8760 1.70652
26 -4.8652 1.64133
27 -4.8569 1.58714
28 -4.8322 1.41011
29 -4.8150 1.27485
30 -4.8075 1.21382
31 -4.7952 1.11192
32 -4.7813 0.99405
33 -4.7681 0.88302
34 -4.7583 0.80105
35 -4.7458 0.69904
36 -4.7294 0.57182
37 -4.7202 0.50386
38 -4.7150 0.46675
39 -4.7076 0.41630
40 -4.6776 0.23618
41 -4.6685 0.19036
42 -4.6516 0.11618
43 -4.6355 0.05873
44 -4.6184 0.01105
45 -4.6157 0.00477
46 -4.6131 -0.00121
47 -4.5812 -0.05107
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6320 2.00000
2 -16.2686 2.00000
3 -16.2587 2.00000
4 -16.2150 2.00000
5 -12.5952 2.00000
6 -12.3820 2.00000
7 -11.7304 2.00000
8 -11.7176 2.00000
9 -11.6628 2.00000
10 -11.5956 2.00000
11 -7.2487 2.00000
12 -7.0231 2.00000
13 -5.3218 2.00091
14 -5.2650 2.00336
15 -5.1924 2.01347
16 -5.1285 2.03430
17 -5.0645 2.06261
18 -5.0442 2.06889
19 -5.0381 2.07003
20 -4.9848 2.05305
21 -4.9573 2.01420
22 -4.9283 1.94068
23 -4.9110 1.87853
24 -4.8905 1.78490
25 -4.8692 1.66591
26 -4.8604 1.61041
27 -4.8468 1.51800
28 -4.8260 1.36285
29 -4.8178 1.29772
30 -4.8048 1.19162
31 -4.8010 1.15969
32 -4.7837 1.01457
33 -4.7769 0.95735
34 -4.7628 0.83857
35 -4.7561 0.78332
36 -4.7392 0.64675
37 -4.7234 0.52684
38 -4.7144 0.46274
39 -4.7033 0.38789
40 -4.6969 0.34723
41 -4.6795 0.24650
42 -4.6559 0.13345
43 -4.6455 0.09266
44 -4.6331 0.05103
45 -4.6216 0.01892
46 -4.5824 -0.04987
47 -4.5627 -0.06492
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.695 -0.321 -0.010 -0.007 0.016 0.001 0.001 -0.003
-0.321 0.041 0.009 0.003 -0.009 -0.000 -0.000 0.000
-0.010 0.009 1.016 0.027 0.012 -0.001 -0.001 -0.000
-0.007 0.003 0.027 1.000 -0.009 -0.001 -0.002 0.000
0.016 -0.009 0.012 -0.009 1.027 -0.000 0.000 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.000 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -242.95606 -177.87373 -342.83182 -37.77887 -12.32773 1.96184
Hartree 323.84974 399.97017 262.79587 -27.27573 -12.19940 11.52704
E(xc) -193.34164 -193.25151 -193.38383 0.01308 -0.06835 -0.03420
Local -716.07534 -855.34350 -541.42494 68.65446 24.59257 -5.33263
n-local 173.72201 167.79766 163.52382 -1.37438 0.41631 -3.70403
augment -34.91696 -33.57621 -32.34708 0.28459 -0.04866 0.97103
Kinetic 667.77561 668.69357 664.11190 -2.91366 0.92313 -4.70710
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4733427 -18.1142700 -14.0868003 -0.3905124 1.2878766 0.6819420
in kB -12.2190816 -13.4362374 -10.4488667 -0.2896621 0.9552809 0.5058296
external PRESSURE = -12.0347286 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+02 -.152E+01 -.412E+01 -.110E+02 0.177E+01 0.415E+01 0.497E-01 -.290E+00 0.190E-01 0.279E-03 0.419E-02 -.107E-01
0.102E+02 -.662E+00 -.397E+01 -.104E+02 0.775E+00 0.378E+01 0.163E+00 -.396E-01 0.255E+00 0.559E-02 -.291E-02 0.582E-02
-.297E+02 -.828E+01 -.115E+01 0.297E+02 0.860E+01 0.991E+00 -.111E-01 -.325E+00 0.181E+00 -.115E-01 -.760E-02 -.177E-03
0.544E+00 0.514E+01 0.770E+00 -.710E+00 -.496E+01 -.481E+00 0.138E+00 -.187E+00 -.377E+00 0.702E-02 -.257E-02 0.116E-01
0.455E+01 0.169E+02 -.506E+01 -.737E+01 -.187E+02 0.647E+01 0.278E+01 0.180E+01 -.145E+01 -.104E-02 -.256E-02 -.304E-02
-.656E+01 -.187E+01 -.451E+01 0.664E+01 0.183E+01 0.427E+01 0.380E-02 0.737E-01 0.303E+00 -.776E-02 -.785E-02 -.270E-02
-.728E+01 0.377E+01 0.674E+00 0.746E+01 -.402E+01 -.283E+00 -.216E+00 0.272E+00 -.528E+00 0.158E-02 0.248E-02 0.763E-02
0.333E+01 0.306E+01 0.825E+00 -.336E+01 -.291E+01 -.797E+00 0.838E-01 -.224E+00 -.519E-01 -.603E-02 0.671E-02 0.969E-03
0.309E+02 -.161E+02 0.333E+01 -.336E+02 0.176E+02 -.227E+01 0.267E+01 -.160E+01 -.103E+01 0.103E-01 -.197E-02 -.607E-02
0.164E+01 0.769E+01 0.437E+01 -.126E+01 -.742E+01 -.414E+01 -.408E+00 -.270E+00 -.199E+00 -.552E-02 -.261E-02 -.185E-01
-.822E+01 0.570E+01 0.795E+01 0.106E+02 -.761E+01 -.862E+01 -.229E+01 0.190E+01 0.647E+00 0.198E-02 -.237E-02 -.132E-02
-.290E+01 -.104E+01 0.143E+01 0.287E+01 0.105E+01 -.142E+01 -.153E-01 0.221E-01 -.189E-01 -.277E-02 0.237E-02 -.162E-02
-.194E+02 -.333E+01 0.531E+01 0.220E+02 0.449E+01 -.610E+01 -.259E+01 -.114E+01 0.786E+00 -.654E-03 -.328E-02 0.380E-03
0.176E+01 0.638E-01 -.110E+01 -.170E+01 -.140E+00 0.116E+01 -.156E-01 0.934E-02 -.137E-01 0.125E-02 0.341E-03 0.603E-03
-.164E+01 -.171E+01 0.118E+01 0.159E+01 0.180E+01 -.123E+01 0.133E-01 0.453E-01 0.592E-01 0.922E-03 0.119E-02 0.208E-02
-.499E+01 -.439E+01 0.129E+01 0.497E+01 0.431E+01 -.129E+01 -.264E-01 0.103E+00 -.178E-01 -.273E-02 0.162E-02 -.236E-02
-.251E+01 -.133E+01 -.293E+01 0.251E+01 0.131E+01 0.292E+01 0.464E-03 -.818E-03 0.412E-01 -.675E-03 -.719E-03 0.104E-02
0.213E+01 -.605E+00 -.215E+01 -.211E+01 0.560E+00 0.214E+01 -.172E-01 0.262E-01 -.658E-02 -.128E-03 0.133E-02 0.421E-03
0.620E+01 0.642E+00 0.159E+00 -.617E+01 -.678E+00 -.158E+00 -.123E-01 0.220E-01 -.221E-01 0.269E-02 -.913E-03 -.179E-02
0.271E+01 -.179E+00 -.189E+01 -.276E+01 0.198E+00 0.185E+01 -.200E-01 -.274E-01 0.825E-02 -.667E-03 -.798E-03 -.365E-03
-.886E+00 -.610E+00 0.659E+00 0.875E+00 0.662E+00 -.661E+00 -.600E-02 -.266E-01 0.310E-02 0.148E-02 -.372E-02 0.878E-03
0.180E+01 -.496E+00 0.121E+01 -.179E+01 0.425E+00 -.119E+01 0.641E-02 -.116E-02 -.660E-02 0.212E-02 -.178E-02 0.411E-03
0.143E+01 -.177E+01 -.313E+01 -.148E+01 0.172E+01 0.305E+01 0.288E-01 0.358E-01 0.828E-02 0.677E-03 0.221E-03 0.195E-02
0.295E+01 0.561E+00 -.228E+01 -.289E+01 -.558E+00 0.218E+01 -.303E-01 -.404E-01 0.511E-02 0.393E-03 -.154E-02 -.123E-04
0.510E+01 0.266E+00 0.101E+01 -.504E+01 -.325E+00 -.918E+00 0.108E-01 0.334E-01 -.478E-01 0.265E-02 0.155E-02 -.215E-04
-.132E+01 0.678E+00 -.607E+00 0.140E+01 -.719E+00 0.699E+00 0.595E-02 0.880E-01 0.149E-01 -.469E-03 0.370E-02 0.169E-02
-.171E+01 -.139E+01 -.260E+01 0.166E+01 0.146E+01 0.256E+01 -.181E-01 -.414E-01 0.320E-01 -.180E-02 -.594E-03 0.260E-02
0.479E+01 -.887E+00 0.370E+01 -.477E+01 0.944E+00 -.368E+01 0.178E-01 -.368E-01 0.311E-01 0.187E-02 0.165E-02 -.856E-03
-.413E+01 0.155E+01 0.297E+01 0.416E+01 -.155E+01 -.295E+01 -.341E-01 -.363E-01 0.411E-02 -.551E-03 -.263E-02 0.914E-04
-----------------------------------------------------------------------------------------------
-.247E+00 -.138E+00 0.137E+01 -.711E-14 -.755E-14 0.755E-14 0.263E+00 0.149E+00 -.137E+01 -.150E-02 -.190E-01 -.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.36761 12.32359 6.14314 -0.029168 -0.038701 0.038040
14.50860 7.14083 9.86266 0.007560 0.071100 0.065715
6.63271 5.36988 5.19783 -0.051634 -0.010091 0.023780
1.85806 3.42193 11.40246 -0.021439 -0.010139 -0.075898
4.30697 1.09591 5.26471 -0.046067 0.010305 -0.043858
7.74617 2.88068 10.64977 0.078156 0.018558 0.063175
4.72975 -0.79635 11.64428 -0.038868 0.032408 -0.129270
10.15717 0.03734 6.65169 0.051806 -0.062183 -0.022773
0.04318 8.48716 3.81321 0.031953 -0.027585 0.024067
2.77951 5.42715 4.30518 -0.027861 -0.000890 0.008062
1.20011 7.53803 3.46186 0.046057 -0.008349 -0.021811
7.99765 7.89879 1.72965 -0.045839 0.033285 -0.013841
5.67235 1.68202 4.85794 -0.021769 0.018122 -0.002282
11.97913 12.30838 11.69049 0.044842 -0.066516 0.049215
1.73424 8.58347 0.32420 -0.032044 0.143150 0.012458
4.55280 8.74355 4.03574 -0.045901 0.026678 -0.016684
3.68800 7.30252 8.39105 0.001200 -0.020510 0.036433
10.47963 8.89737 10.53647 -0.000295 -0.018009 -0.013290
14.31221 4.27531 5.32331 0.021506 -0.014531 -0.022801
13.07984 2.81544 8.58398 -0.070874 -0.009101 -0.038965
10.53112 5.01770 6.13725 -0.015859 0.021696 0.001571
11.91622 3.10690 2.40984 0.011118 -0.074060 0.011026
-0.10530 10.95924 9.74673 -0.021468 -0.018715 -0.064010
11.37363 5.17740 10.69898 0.031056 -0.037920 -0.095603
12.45968 8.16397 6.93632 0.075258 -0.024305 0.045850
7.00106 9.88005 8.35021 0.092868 0.050846 0.108468
7.72024 6.79456 8.92090 -0.062518 0.027535 -0.003366
12.72067 -0.77896 3.12067 0.042418 0.022130 0.053531
8.03637 1.73502 3.08643 -0.004194 -0.034211 0.023059
-----------------------------------------------------------------------------------
total drift: 0.015160 -0.007504 -0.008628
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.3858875663 eV
energy without entropy= -20.8243345453 energy(sigma->0) = -21.19870323
d Force =-0.1359055E+00[-0.121E+00,-0.151E+00] d Energy =-0.1353973E+00-0.508E-03
d Force = 0.4756606E+01[ 0.438E+01, 0.513E+01] d Ewald = 0.4757043E+01-0.437E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.885E-02 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 105.1056
eigenvalue spectrum of G is361.1374310.5628310.5628 39.4964 31.3364 31.3364 16.1548 16.1548 17.5261 9.3944
12.4995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1115996E-01 (-0.7736512E-01)
number of electron 64.0000029 magnetization
augmentation part -0.5514787 magnetization
free energy = -0.213970569078E+02 energy without entropy= -0.208369718192E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.1188966E-01 (-0.4595143E-02)
number of electron 64.0000033 magnetization
augmentation part -0.5731336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0232
0.0232
free energy = -0.214089465726E+02 energy without entropy= -0.208452454201E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.1159173E-01 (-0.3390006E-02)
number of electron 64.0000028 magnetization
augmentation part -0.5629297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0678
0.1175 0.0181
free energy = -0.213973548475E+02 energy without entropy= -0.208325491140E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.2889094E-02 (-0.9099038E-03)
number of electron 64.0000029 magnetization
augmentation part -0.5165941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0855
0.2087 0.0300 0.0177
free energy = -0.214002439413E+02 energy without entropy= -0.208474257262E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) : 0.9241998E-03 (-0.7519090E-03)
number of electron 64.0000030 magnetization
augmentation part -0.5514660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1036
0.3192 0.0554 0.0176 0.0221
free energy = -0.213993197415E+02 energy without entropy= -0.208424806540E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.8944686E-03 (-0.8124111E-03)
number of electron 64.0000028 magnetization
augmentation part -0.5903337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1315
0.5062 0.0876 0.0280 0.0171 0.0185
free energy = -0.214002142101E+02 energy without entropy= -0.208304551600E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.1682094E-02 (-0.5425492E-03)
number of electron 64.0000030 magnetization
augmentation part -0.5475888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1314
0.5639 0.1035 0.0577 0.0281 0.0184 0.0171
free energy = -0.213985321158E+02 energy without entropy= -0.208401830685E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 8) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1137358E-02 (-0.4675157E-03)
number of electron 64.0000028 magnetization
augmentation part -0.5593600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1318
0.6155 0.1463 0.0761 0.0283 0.0170 0.0183 0.0207
free energy = -0.213996694741E+02 energy without entropy= -0.208337906846E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 9) ---------------------------------------
eigenvalue-minimisations : 571
total energy-change (2. order) : 0.1235717E-02 (-0.2910391E-03)
number of electron 64.0000029 magnetization
augmentation part -0.5505426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1417
0.5624 0.2933 0.1199 0.0740 0.0284 0.0171 0.0183 0.0205
free energy = -0.213984337576E+02 energy without entropy= -0.208381400586E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3800981E-03 (-0.5613571E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5520108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2044
0.7096 0.7096 0.1574 0.1061 0.0730 0.0284 0.0171 0.0183 0.0205
free energy = -0.213988138557E+02 energy without entropy= -0.208379405526E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 11) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.3090617E-04 (-0.3051540E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5522087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2766
1.0905 1.0905 0.1931 0.1351 0.0997 0.0730 0.0284 0.0205 0.0171 0.0183
free energy = -0.213988447619E+02 energy without entropy= -0.208378188873E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2305094E-04 (-0.1913427E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5528267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3168
1.6715 1.0345 0.2407 0.1696 0.1161 0.0949 0.0730 0.0284 0.0171 0.0183
0.0205
free energy = -0.213988217110E+02 energy without entropy= -0.208380041880E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 13) ---------------------------------------
eigenvalue-minimisations : 523
total energy-change (2. order) : 0.6371086E-05 (-0.1227287E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5529398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3232
1.9440 0.9806 0.2822 0.1834 0.1335 0.1041 0.0934 0.0730 0.0284 0.0171
0.0183 0.0205
free energy = -0.213988153399E+02 energy without entropy= -0.208376449941E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9513001E-06 (-0.5231311E-05)
number of electron 64.0000029 magnetization
augmentation part -0.5529398 magnetization
free energy = -0.213988162912E+02 energy without entropy= -0.208376542266E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8053 2 -74.0142 3 -73.9763 4 -96.2013 5 -95.7013
6 -96.1317 7 -96.0976 8 -96.3509 9 -95.6789 10 -78.8808
11 -40.7879 12 -40.5063 13 -41.0859 14 -40.5873 15 -40.2548
16 -40.4411 17 -40.5684 18 -40.7101 19 -40.7406 20 -40.5755
21 -40.6661 22 -40.6152 23 -40.6750 24 -40.6523 25 -40.5013
26 -40.2514 27 -40.6542 28 -40.3790 29 -40.1108
E-fermi : -4.7822 XC(G=0): -3.4156 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6327 2.00000
2 -16.2687 2.00000
3 -16.2588 2.00000
4 -16.2151 2.00000
5 -12.5973 2.00000
6 -12.3794 2.00000
7 -11.7308 2.00000
8 -11.7178 2.00000
9 -11.6639 2.00000
10 -11.5954 2.00000
11 -7.2497 2.00000
12 -7.0215 2.00000
13 -5.3053 2.00136
14 -5.2510 2.00451
15 -5.2190 2.00844
16 -5.0926 2.05056
17 -5.0900 2.05175
18 -5.0653 2.06239
19 -5.0315 2.07077
20 -5.0030 2.06568
21 -4.9605 2.01980
22 -4.9383 1.96998
23 -4.9191 1.90898
24 -4.8885 1.77416
25 -4.8845 1.75266
26 -4.8662 1.64638
27 -4.8481 1.52585
28 -4.8371 1.44618
29 -4.8132 1.25915
30 -4.8078 1.21517
31 -4.7990 1.14151
32 -4.7937 1.09733
33 -4.7757 0.94498
34 -4.7584 0.80081
35 -4.7562 0.78258
36 -4.7424 0.67112
37 -4.7196 0.49830
38 -4.6974 0.34882
39 -4.6876 0.29014
40 -4.6740 0.21672
41 -4.6683 0.18831
42 -4.6577 0.14025
43 -4.6414 0.07767
44 -4.6274 0.03397
45 -4.6173 0.00806
46 -4.5954 -0.03360
47 -4.5856 -0.04652
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6326 2.00000
2 -16.2687 2.00000
3 -16.2588 2.00000
4 -16.2151 2.00000
5 -12.5973 2.00000
6 -12.3794 2.00000
7 -11.7308 2.00000
8 -11.7177 2.00000
9 -11.6639 2.00000
10 -11.5955 2.00000
11 -7.2497 2.00000
12 -7.0214 2.00000
13 -5.3346 2.00066
14 -5.2624 2.00356
15 -5.1480 2.02668
16 -5.1392 2.03000
17 -5.1076 2.04362
18 -5.0395 2.06982
19 -5.0294 2.07088
20 -4.9757 2.04292
21 -4.9447 1.98651
22 -4.9294 1.94388
23 -4.9245 1.92777
24 -4.9067 1.85997
25 -4.8749 1.69880
26 -4.8661 1.64591
27 -4.8441 1.49706
28 -4.8334 1.41845
29 -4.8178 1.29610
30 -4.8064 1.20360
31 -4.8016 1.16397
32 -4.7874 1.04415
33 -4.7704 0.90034
34 -4.7522 0.74992
35 -4.7494 0.72714
36 -4.7378 0.63486
37 -4.7306 0.57933
38 -4.7200 0.50106
39 -4.7077 0.41574
40 -4.6966 0.34433
41 -4.6672 0.18334
42 -4.6601 0.15074
43 -4.6293 0.03918
44 -4.6180 0.00969
45 -4.6144 0.00135
46 -4.6010 -0.02475
47 -4.5802 -0.05222
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6326 2.00000
2 -16.2687 2.00000
3 -16.2588 2.00000
4 -16.2151 2.00000
5 -12.5972 2.00000
6 -12.3794 2.00000
7 -11.7308 2.00000
8 -11.7178 2.00000
9 -11.6639 2.00000
10 -11.5954 2.00000
11 -7.2497 2.00000
12 -7.0214 2.00000
13 -5.3059 2.00134
14 -5.2413 2.00549
15 -5.1918 2.01365
16 -5.1622 2.02176
17 -5.0883 2.05254
18 -5.0633 2.06312
19 -5.0317 2.07076
20 -4.9817 2.04981
21 -4.9660 2.02912
22 -4.9370 1.96626
23 -4.9063 1.85832
24 -4.8877 1.76975
25 -4.8758 1.70414
26 -4.8653 1.64059
27 -4.8572 1.58845
28 -4.8321 1.40839
29 -4.8153 1.27582
30 -4.8073 1.21123
31 -4.7956 1.11322
32 -4.7816 0.99516
33 -4.7678 0.87874
34 -4.7582 0.79918
35 -4.7460 0.69912
36 -4.7299 0.57373
37 -4.7203 0.50345
38 -4.7154 0.46862
39 -4.7076 0.41528
40 -4.6772 0.23328
41 -4.6686 0.19010
42 -4.6513 0.11435
43 -4.6362 0.06028
44 -4.6190 0.01191
45 -4.6154 0.00366
46 -4.6128 -0.00210
47 -4.5825 -0.04989
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6325 2.00000
2 -16.2686 2.00000
3 -16.2588 2.00000
4 -16.2151 2.00000
5 -12.5972 2.00000
6 -12.3794 2.00000
7 -11.7308 2.00000
8 -11.7177 2.00000
9 -11.6639 2.00000
10 -11.5955 2.00000
11 -7.2497 2.00000
12 -7.0214 2.00000
13 -5.3227 2.00089
14 -5.2663 2.00328
15 -5.1935 2.01325
16 -5.1284 2.03441
17 -5.0656 2.06224
18 -5.0440 2.06896
19 -5.0391 2.06990
20 -4.9850 2.05303
21 -4.9579 2.01511
22 -4.9285 1.94078
23 -4.9119 1.88122
24 -4.8908 1.78592
25 -4.8694 1.66588
26 -4.8606 1.61071
27 -4.8472 1.51921
28 -4.8265 1.36485
29 -4.8181 1.29912
30 -4.8050 1.19211
31 -4.8013 1.16122
32 -4.7842 1.01742
33 -4.7766 0.95314
34 -4.7627 0.83645
35 -4.7561 0.78115
36 -4.7397 0.64982
37 -4.7239 0.52907
38 -4.7145 0.46209
39 -4.7033 0.38682
40 -4.6966 0.34424
41 -4.6801 0.24843
42 -4.6561 0.13364
43 -4.6457 0.09304
44 -4.6331 0.05070
45 -4.6220 0.01936
46 -4.5827 -0.04971
47 -4.5627 -0.06498
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.695 -0.321 -0.010 -0.007 0.016 0.001 0.001 -0.003
-0.321 0.041 0.009 0.003 -0.009 -0.000 -0.000 0.000
-0.010 0.009 1.016 0.027 0.012 -0.001 -0.001 -0.000
-0.007 0.003 0.027 1.001 -0.009 -0.001 -0.002 0.000
0.016 -0.009 0.012 -0.009 1.028 -0.000 0.000 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.000 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -243.16768 -177.17942 -342.80527 -37.85604 -12.46664 1.94199
Hartree 323.49236 400.62803 262.98531 -27.40229 -12.27366 11.50159
E(xc) -193.34198 -193.25222 -193.38511 0.01271 -0.06889 -0.03442
Local -715.57663 -856.72627 -541.64566 68.88229 24.80409 -5.27400
n-local 173.80821 167.88241 163.59190 -1.38409 0.40760 -3.68282
augment -34.92165 -33.58219 -32.34937 0.28703 -0.04715 0.96636
Kinetic 667.72324 668.65350 664.03975 -2.91493 0.93124 -4.70810
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.5148310 -18.1068708 -14.0991619 -0.3753070 1.2865972 0.7106080
in kB -12.2498555 -13.4307490 -10.4580359 -0.2783835 0.9543319 0.5270926
external PRESSURE = -12.0462135 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+02 -.154E+01 -.409E+01 -.110E+02 0.179E+01 0.412E+01 0.496E-01 -.291E+00 0.186E-01 -.376E-03 0.713E-02 -.550E-02
0.103E+02 -.650E+00 -.401E+01 -.105E+02 0.770E+00 0.382E+01 0.165E+00 -.436E-01 0.251E+00 -.703E-02 -.658E-02 -.251E-02
-.298E+02 -.827E+01 -.109E+01 0.298E+02 0.858E+01 0.946E+00 -.111E-01 -.322E+00 0.181E+00 0.116E-01 0.949E-02 -.156E-01
0.508E+00 0.511E+01 0.593E+00 -.662E+00 -.493E+01 -.276E+00 0.134E+00 -.192E+00 -.401E+00 -.105E-02 0.105E-02 0.194E-02
0.444E+01 0.168E+02 -.494E+01 -.727E+01 -.186E+02 0.635E+01 0.278E+01 0.180E+01 -.144E+01 -.162E-02 -.426E-03 -.371E-02
-.658E+01 -.188E+01 -.458E+01 0.666E+01 0.182E+01 0.434E+01 0.471E-02 0.763E-01 0.299E+00 -.239E-02 0.599E-02 0.352E-02
-.734E+01 0.379E+01 0.571E+00 0.752E+01 -.402E+01 -.167E+00 -.226E+00 0.279E+00 -.545E+00 0.486E-02 -.700E-02 0.846E-02
0.345E+01 0.307E+01 0.846E+00 -.349E+01 -.290E+01 -.814E+00 0.943E-01 -.225E+00 -.470E-01 0.660E-03 -.410E-02 -.480E-02
0.310E+02 -.160E+02 0.340E+01 -.336E+02 0.176E+02 -.236E+01 0.268E+01 -.159E+01 -.102E+01 -.340E-02 -.356E-02 0.124E-02
0.162E+01 0.775E+01 0.447E+01 -.125E+01 -.748E+01 -.425E+01 -.409E+00 -.266E+00 -.194E+00 0.633E-02 -.816E-02 -.135E-01
-.823E+01 0.570E+01 0.794E+01 0.106E+02 -.761E+01 -.860E+01 -.229E+01 0.190E+01 0.643E+00 -.862E-03 -.183E-02 -.768E-03
-.289E+01 -.105E+01 0.144E+01 0.287E+01 0.106E+01 -.143E+01 -.152E-01 0.218E-01 -.186E-01 -.663E-03 0.563E-03 0.273E-03
-.194E+02 -.335E+01 0.532E+01 0.220E+02 0.451E+01 -.611E+01 -.259E+01 -.114E+01 0.785E+00 0.195E-02 0.103E-03 -.160E-02
0.179E+01 0.503E-01 -.110E+01 -.173E+01 -.126E+00 0.116E+01 -.149E-01 0.922E-02 -.136E-01 0.391E-03 -.119E-02 0.424E-04
-.164E+01 -.170E+01 0.117E+01 0.159E+01 0.180E+01 -.122E+01 0.130E-01 0.457E-01 0.600E-01 0.469E-03 -.985E-03 -.623E-03
-.502E+01 -.439E+01 0.132E+01 0.500E+01 0.432E+01 -.131E+01 -.265E-01 0.103E+00 -.176E-01 0.379E-02 -.540E-03 -.316E-02
-.252E+01 -.134E+01 -.293E+01 0.253E+01 0.132E+01 0.293E+01 0.544E-03 -.149E-02 0.415E-01 0.444E-04 0.203E-03 0.441E-03
0.214E+01 -.604E+00 -.216E+01 -.212E+01 0.560E+00 0.215E+01 -.172E-01 0.259E-01 -.671E-02 -.206E-02 -.233E-02 0.291E-02
0.621E+01 0.620E+00 0.177E+00 -.617E+01 -.660E+00 -.177E+00 -.124E-01 0.211E-01 -.217E-01 0.408E-03 0.910E-03 0.705E-03
0.274E+01 -.195E+00 -.190E+01 -.279E+01 0.212E+00 0.185E+01 -.200E-01 -.274E-01 0.778E-02 0.164E-02 0.172E-02 -.793E-03
-.890E+00 -.638E+00 0.664E+00 0.878E+00 0.679E+00 -.667E+00 -.647E-02 -.278E-01 0.317E-02 0.333E-03 0.245E-02 -.491E-03
0.181E+01 -.511E+00 0.124E+01 -.181E+01 0.436E+00 -.122E+01 0.664E-02 -.124E-02 -.583E-02 0.632E-03 0.175E-02 0.685E-03
0.145E+01 -.178E+01 -.313E+01 -.150E+01 0.172E+01 0.306E+01 0.288E-01 0.356E-01 0.839E-02 0.276E-03 -.720E-03 -.233E-03
0.297E+01 0.565E+00 -.228E+01 -.291E+01 -.564E+00 0.218E+01 -.305E-01 -.402E-01 0.513E-02 0.110E-02 0.266E-02 -.120E-03
0.514E+01 0.294E+00 0.101E+01 -.507E+01 -.346E+00 -.917E+00 0.116E-01 0.340E-01 -.480E-01 -.365E-04 -.209E-02 -.420E-04
-.133E+01 0.694E+00 -.604E+00 0.141E+01 -.728E+00 0.696E+00 0.581E-02 0.884E-01 0.151E-01 0.928E-05 -.227E-02 0.681E-03
-.172E+01 -.139E+01 -.260E+01 0.167E+01 0.146E+01 0.256E+01 -.181E-01 -.413E-01 0.321E-01 0.996E-03 0.104E-02 0.106E-02
0.481E+01 -.894E+00 0.371E+01 -.479E+01 0.954E+00 -.369E+01 0.181E-01 -.367E-01 0.309E-01 -.506E-03 -.178E-02 0.452E-03
-.410E+01 0.155E+01 0.297E+01 0.413E+01 -.155E+01 -.295E+01 -.336E-01 -.364E-01 0.452E-02 -.192E-02 -.688E-03 0.288E-03
-----------------------------------------------------------------------------------------------
-.262E+00 -.167E+00 0.142E+01 -.444E-14 -.355E-14 0.400E-14 0.264E+00 0.164E+00 -.140E+01 0.135E-01 -.919E-02 -.308E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.36924 12.32012 6.14634 -0.028350 -0.038868 0.038248
14.51080 7.14268 9.86463 0.007589 0.070395 0.064882
6.62829 5.37123 5.20033 -0.051950 -0.008319 0.023553
1.85277 3.42357 11.38711 -0.021500 -0.011504 -0.081475
4.30225 1.09532 5.26483 -0.048408 0.008535 -0.043157
7.74950 2.88189 10.64866 0.076689 0.019832 0.061379
4.71842 -0.78780 11.63115 -0.042654 0.035862 -0.131246
10.16414 0.03655 6.65178 0.054975 -0.063314 -0.020330
0.04328 8.48983 3.81345 0.033022 -0.027478 0.020819
2.77613 5.42856 4.30796 -0.027815 0.000424 0.009591
1.20103 7.54057 3.46434 0.044930 -0.007687 -0.019904
7.99369 7.89905 1.73204 -0.045432 0.031611 -0.011948
5.66724 1.68241 4.85886 -0.020119 0.019076 -0.002598
11.98654 12.30122 11.69223 0.046568 -0.067398 0.049191
1.72958 8.59177 0.32809 -0.032704 0.143426 0.014459
4.55081 8.74273 4.03631 -0.045681 0.025852 -0.015571
3.69133 7.29470 8.39565 0.001402 -0.022156 0.036969
10.47725 8.89128 10.53242 -0.000626 -0.020066 -0.014356
14.31263 4.26922 5.32542 0.020612 -0.017217 -0.021624
13.08010 2.81683 8.57653 -0.069770 -0.008675 -0.041668
10.52674 5.00983 6.13656 -0.018865 0.016366 0.000543
11.91827 3.10126 2.42080 0.011985 -0.073394 0.015186
-0.10391 10.95602 9.74583 -0.021635 -0.019091 -0.063223
11.37559 5.17836 10.69248 0.029571 -0.036124 -0.095739
12.46963 8.16928 6.93660 0.078785 -0.019692 0.046360
7.00616 9.88728 8.35451 0.091138 0.052658 0.108656
7.71536 6.79845 8.92066 -0.062200 0.028201 -0.003194
12.72619 -0.77762 3.12200 0.042795 0.022587 0.052056
8.04033 1.73430 3.08935 -0.002351 -0.033842 0.024140
-----------------------------------------------------------------------------------
total drift: 0.015388 -0.012412 -0.006780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.3988162912 eV
energy without entropy= -20.8376542266 energy(sigma->0) = -21.21176227
d Force = 0.1290994E-01[ 0.132E-01, 0.127E-01] d Energy = 0.1292872E-01-0.188E-04
d Force =-0.5092518E+00[-0.514E+00,-0.504E+00] d Ewald =-0.5092522E+00 0.404E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.894E-02 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 130.6294
eigenvalue spectrum of G is623.0333287.1641237.3566237.3566 38.2286 38.2286 34.1814 16.2708 16.2708 8.8711
17.6261 12.9647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6584505E-02 (-0.3388773E+00)
number of electron 64.0000048 magnetization
augmentation part -0.5526737 magnetization
free energy = -0.214053998449E+02 energy without entropy= -0.208479099788E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.1529830E+00 (-0.5056370E-01)
number of electron 64.0000030 magnetization
augmentation part -0.6243256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0205
0.0205
free energy = -0.215583828399E+02 energy without entropy= -0.210203837744E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) : 0.1700619E+00 (-0.4248670E-01)
number of electron 64.0000051 magnetization
augmentation part -0.4858365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0439
0.0682 0.0195
free energy = -0.213883209796E+02 energy without entropy= -0.208518987797E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3264920E-01 (-0.7936116E-02)
number of electron 64.0000046 magnetization
augmentation part -0.6155197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0989
0.2537 0.0240 0.0190
free energy = -0.214209701781E+02 energy without entropy= -0.208566721747E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3044933E-02 (-0.7005770E-02)
number of electron 64.0000049 magnetization
augmentation part -0.6298280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1060
0.3496 0.0336 0.0187 0.0221
free energy = -0.214179252450E+02 energy without entropy= -0.208416117343E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) : 0.3343026E-02 (-0.4580660E-02)
number of electron 64.0000047 magnetization
augmentation part -0.5116613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1479
0.5582 0.1135 0.0283 0.0184 0.0212
free energy = -0.214145822185E+02 energy without entropy= -0.208647591883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3229628E-03 (-0.2132649E-02)
number of electron 64.0000049 magnetization
augmentation part -0.5501112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1444
0.6106 0.1320 0.0559 0.0284 0.0184 0.0211
free energy = -0.214142592556E+02 energy without entropy= -0.208617577024E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 8) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.4079333E-02 (-0.2561481E-02)
number of electron 64.0000046 magnetization
augmentation part -0.5759251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1402
0.6526 0.1612 0.0830 0.0284 0.0211 0.0185 0.0170
free energy = -0.214183385884E+02 energy without entropy= -0.208509873911E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8837172E-02 (-0.1991468E-02)
number of electron 64.0000048 magnetization
augmentation part -0.5507594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1512
0.5880 0.3147 0.1419 0.0804 0.0283 0.0212 0.0184 0.0170
free energy = -0.214095014163E+02 energy without entropy= -0.208513848624E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2621006E-02 (-0.2221301E-03)
number of electron 64.0000048 magnetization
augmentation part -0.5514587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2041
0.7004 0.7004 0.1564 0.1161 0.0791 0.0283 0.0212 0.0184 0.0170
free energy = -0.214121224226E+02 energy without entropy= -0.208533015112E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1724776E-03 (-0.2007045E-03)
number of electron 64.0000048 magnetization
augmentation part -0.5499296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2411
0.9285 0.9285 0.1754 0.1333 0.0855 0.0749 0.0283 0.0212 0.0184 0.0170
free energy = -0.214122949003E+02 energy without entropy= -0.208548998084E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) : 0.3063995E-03 (-0.1382697E-03)
number of electron 64.0000048 magnetization
augmentation part -0.5513138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2987
1.2152 1.2152 0.3265 0.1662 0.1261 0.0809 0.0708 0.0283 0.0212 0.0184
0.0170
free energy = -0.214119885007E+02 energy without entropy= -0.208531581776E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4204692E-04 (-0.4908789E-04)
number of electron 64.0000048 magnetization
augmentation part -0.5510446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3228
1.7486 1.0164 0.4109 0.1809 0.1571 0.1231 0.0809 0.0706 0.0283 0.0212
0.0184 0.0170
free energy = -0.214120305476E+02 energy without entropy= -0.208535254029E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 14) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.2349409E-04 (-0.3058946E-04)
number of electron 64.0000048 magnetization
augmentation part -0.5527987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3258
1.9449 0.9741 0.4751 0.2261 0.1640 0.1244 0.0912 0.0809 0.0704 0.0283
0.0212 0.0184 0.0170
free energy = -0.214120540417E+02 energy without entropy= -0.208525578119E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 15) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2000640E-04 (-0.2750231E-04)
number of electron 64.0000048 magnetization
augmentation part -0.5514427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3297
2.0642 0.9400 0.5483 0.3099 0.1710 0.1488 0.1253 0.0283 0.0212 0.0184
0.0170 0.0807 0.0701 0.0730
free energy = -0.214120340353E+02 energy without entropy= -0.208539841805E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 16) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) : 0.1241342E-04 (-0.9546531E-05)
number of electron 64.0000048 magnetization
augmentation part -0.5525572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3338
2.1305 0.8767 0.6537 0.4038 0.2083 0.1688 0.1333 0.1225 0.0283 0.0212
0.0184 0.0170 0.0805 0.0700 0.0734
free energy = -0.214120216219E+02 energy without entropy= -0.208529675502E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 17) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.7004974E-07 (-0.4125726E-05)
number of electron 64.0000048 magnetization
augmentation part -0.5525572 magnetization
free energy = -0.214120216919E+02 energy without entropy= -0.208531674103E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8061 2 -74.0179 3 -73.9746 4 -96.1997 5 -95.7043
6 -96.1324 7 -96.0973 8 -96.3541 9 -95.6805 10 -78.8814
11 -40.7784 12 -40.5085 13 -41.0795 14 -40.5886 15 -40.2502
16 -40.4369 17 -40.5676 18 -40.7122 19 -40.7421 20 -40.5722
21 -40.6681 22 -40.6144 23 -40.6794 24 -40.6571 25 -40.5071
26 -40.2457 27 -40.6525 28 -40.3817 29 -40.1111
E-fermi : -4.7828 XC(G=0): -3.4154 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6339 2.00000
2 -16.2702 2.00000
3 -16.2587 2.00000
4 -16.2157 2.00000
5 -12.5927 2.00000
6 -12.3731 2.00000
7 -11.7327 2.00000
8 -11.7179 2.00000
9 -11.6638 2.00000
10 -11.5935 2.00000
11 -7.2495 2.00000
12 -7.0190 2.00000
13 -5.3049 2.00139
14 -5.2505 2.00462
15 -5.2199 2.00839
16 -5.0939 2.05024
17 -5.0918 2.05122
18 -5.0664 2.06217
19 -5.0334 2.07068
20 -5.0023 2.06503
21 -4.9615 2.02049
22 -4.9365 1.96324
23 -4.9206 1.91205
24 -4.8889 1.77302
25 -4.8873 1.76477
26 -4.8663 1.64282
27 -4.8489 1.52701
28 -4.8385 1.45202
29 -4.8138 1.25942
30 -4.8083 1.21411
31 -4.7993 1.13929
32 -4.7948 1.10117
33 -4.7765 0.94706
34 -4.7583 0.79482
35 -4.7570 0.78382
36 -4.7438 0.67683
37 -4.7201 0.49720
38 -4.6972 0.34423
39 -4.6873 0.28525
40 -4.6755 0.22126
41 -4.6682 0.18512
42 -4.6581 0.13956
43 -4.6419 0.07731
44 -4.6284 0.03506
45 -4.6170 0.00588
46 -4.5941 -0.03647
47 -4.5862 -0.04654
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6338 2.00000
2 -16.2702 2.00000
3 -16.2587 2.00000
4 -16.2157 2.00000
5 -12.5927 2.00000
6 -12.3731 2.00000
7 -11.7327 2.00000
8 -11.7178 2.00000
9 -11.6638 2.00000
10 -11.5936 2.00000
11 -7.2495 2.00000
12 -7.0190 2.00000
13 -5.3343 2.00068
14 -5.2622 2.00362
15 -5.1478 2.02699
16 -5.1415 2.02936
17 -5.1094 2.04307
18 -5.0396 2.06991
19 -5.0301 2.07087
20 -4.9764 2.04303
21 -4.9456 1.98708
22 -4.9306 1.94571
23 -4.9252 1.92800
24 -4.9076 1.86109
25 -4.8762 1.70327
26 -4.8669 1.64708
27 -4.8447 1.49719
28 -4.8347 1.42376
29 -4.8192 1.30240
30 -4.8070 1.20307
31 -4.8006 1.15003
32 -4.7883 1.04713
33 -4.7712 0.90210
34 -4.7527 0.74831
35 -4.7494 0.72154
36 -4.7378 0.63025
37 -4.7309 0.57680
38 -4.7197 0.49487
39 -4.7092 0.42171
40 -4.6975 0.34588
41 -4.6679 0.18347
42 -4.6613 0.15322
43 -4.6296 0.03855
44 -4.6178 0.00768
45 -4.6148 0.00083
46 -4.6006 -0.02650
47 -4.5801 -0.05294
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6338 2.00000
2 -16.2702 2.00000
3 -16.2587 2.00000
4 -16.2157 2.00000
5 -12.5927 2.00000
6 -12.3731 2.00000
7 -11.7327 2.00000
8 -11.7179 2.00000
9 -11.6638 2.00000
10 -11.5935 2.00000
11 -7.2496 2.00000
12 -7.0189 2.00000
13 -5.3057 2.00137
14 -5.2416 2.00553
15 -5.1917 2.01380
16 -5.1632 2.02165
17 -5.0898 2.05214
18 -5.0643 2.06298
19 -5.0329 2.07072
20 -4.9817 2.04911
21 -4.9663 2.02862
22 -4.9359 1.96152
23 -4.9082 1.86378
24 -4.8899 1.77809
25 -4.8763 1.70363
26 -4.8667 1.64592
27 -4.8581 1.59008
28 -4.8329 1.40969
29 -4.8157 1.27459
30 -4.8084 1.21479
31 -4.7960 1.11188
32 -4.7822 0.99517
33 -4.7683 0.87765
34 -4.7583 0.79419
35 -4.7465 0.69856
36 -4.7306 0.57481
37 -4.7211 0.50474
38 -4.7164 0.47101
39 -4.7079 0.41276
40 -4.6779 0.23337
41 -4.6690 0.18881
42 -4.6511 0.11105
43 -4.6369 0.06062
44 -4.6190 0.01062
45 -4.6159 0.00324
46 -4.6129 -0.00319
47 -4.5831 -0.04989
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6337 2.00000
2 -16.2701 2.00000
3 -16.2587 2.00000
4 -16.2157 2.00000
5 -12.5927 2.00000
6 -12.3730 2.00000
7 -11.7327 2.00000
8 -11.7179 2.00000
9 -11.6638 2.00000
10 -11.5936 2.00000
11 -7.2495 2.00000
12 -7.0189 2.00000
13 -5.3218 2.00093
14 -5.2682 2.00319
15 -5.1930 2.01350
16 -5.1288 2.03450
17 -5.0679 2.06160
18 -5.0452 2.06884
19 -5.0382 2.07013
20 -4.9856 2.05308
21 -4.9591 2.01610
22 -4.9277 1.93649
23 -4.9133 1.88454
24 -4.8922 1.78981
25 -4.8716 1.67556
26 -4.8625 1.61892
27 -4.8479 1.51978
28 -4.8278 1.37053
29 -4.8186 1.29797
30 -4.8052 1.18881
31 -4.8012 1.15543
32 -4.7840 1.01061
33 -4.7779 0.95891
34 -4.7636 0.83892
35 -4.7562 0.77726
36 -4.7399 0.64596
37 -4.7239 0.52525
38 -4.7151 0.46221
39 -4.7040 0.38704
40 -4.6976 0.34650
41 -4.6796 0.24238
42 -4.6563 0.13178
43 -4.6462 0.09246
44 -4.6343 0.05232
45 -4.6220 0.01786
46 -4.5829 -0.05016
47 -4.5633 -0.06503
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.694 -0.321 -0.010 -0.007 0.016 0.001 0.001 -0.003
-0.321 0.041 0.009 0.003 -0.009 -0.000 -0.000 0.000
-0.010 0.009 1.016 0.026 0.011 -0.001 -0.001 -0.000
-0.007 0.003 0.026 1.000 -0.009 -0.001 -0.002 0.000
0.016 -0.009 0.011 -0.009 1.028 -0.000 0.000 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.000 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -243.84692 -176.88755 -342.68382 -37.69057 -12.49944 1.61121
Hartree 323.00086 400.83348 262.96951 -27.23694 -12.33169 11.23633
E(xc) -193.32975 -193.24303 -193.37663 0.01257 -0.06814 -0.03586
Local -714.32692 -857.29484 -541.65224 68.55414 24.84636 -4.64358
n-local 173.71435 167.90831 163.54661 -1.35736 0.41678 -3.71463
augment -34.91123 -33.59161 -32.33937 0.27964 -0.04878 0.97540
Kinetic 667.62029 668.65042 663.96249 -2.94974 0.93096 -4.69091
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6100341 -18.1555288 -14.1041626 -0.3882744 1.2460376 0.7379618
in kB -12.3204723 -13.4668410 -10.4617452 -0.2880020 0.9242468 0.5473823
external PRESSURE = -12.0830195 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.108E+02 -.163E+01 -.407E+01 -.109E+02 0.188E+01 0.410E+01 0.440E-01 -.286E+00 0.789E-02 0.630E-02 0.362E-03 0.186E-03
0.101E+02 -.438E+00 -.403E+01 -.103E+02 0.525E+00 0.384E+01 0.125E+00 -.562E-03 0.236E+00 0.821E-02 0.160E-03 0.112E-01
-.295E+02 -.825E+01 -.109E+01 0.294E+02 0.857E+01 0.929E+00 0.233E-01 -.320E+00 0.194E+00 -.122E-01 -.433E-02 -.598E-02
0.548E+00 0.496E+01 0.743E+00 -.719E+00 -.475E+01 -.435E+00 0.158E+00 -.231E+00 -.386E+00 0.946E-03 -.162E-02 0.808E-03
0.432E+01 0.168E+02 -.498E+01 -.715E+01 -.186E+02 0.640E+01 0.281E+01 0.182E+01 -.147E+01 0.280E-02 0.344E-02 0.218E-03
-.654E+01 -.195E+01 -.452E+01 0.663E+01 0.191E+01 0.426E+01 -.221E-01 0.493E-01 0.322E+00 -.923E-03 -.502E-03 0.577E-02
-.731E+01 0.382E+01 0.577E+00 0.750E+01 -.409E+01 -.142E+00 -.219E+00 0.312E+00 -.567E+00 -.340E-02 0.229E-02 -.120E-02
0.359E+01 0.299E+01 0.878E+00 -.365E+01 -.280E+01 -.878E+00 0.115E+00 -.248E+00 -.657E-02 -.356E-02 -.395E-02 -.797E-04
0.309E+02 -.162E+02 0.333E+01 -.336E+02 0.177E+02 -.226E+01 0.269E+01 -.160E+01 -.105E+01 0.220E-02 0.544E-02 -.591E-02
0.119E+01 0.801E+01 0.424E+01 -.790E+00 -.775E+01 -.403E+01 -.474E+00 -.254E+00 -.196E+00 0.226E-01 -.692E-02 -.364E-02
-.819E+01 0.558E+01 0.806E+01 0.105E+02 -.749E+01 -.872E+01 -.229E+01 0.190E+01 0.648E+00 -.332E-03 0.251E-02 -.262E-02
-.288E+01 -.103E+01 0.142E+01 0.285E+01 0.104E+01 -.141E+01 -.153E-01 0.219E-01 -.188E-01 -.760E-03 -.137E-02 0.352E-03
-.194E+02 -.342E+01 0.534E+01 0.219E+02 0.457E+01 -.612E+01 -.257E+01 -.114E+01 0.786E+00 0.203E-03 0.191E-02 0.176E-03
0.179E+01 0.409E-01 -.111E+01 -.173E+01 -.116E+00 0.117E+01 -.152E-01 0.969E-02 -.135E-01 -.201E-03 0.105E-02 0.117E-02
-.166E+01 -.169E+01 0.120E+01 0.161E+01 0.179E+01 -.124E+01 0.128E-01 0.452E-01 0.609E-01 0.696E-03 -.205E-03 -.747E-03
-.505E+01 -.434E+01 0.130E+01 0.503E+01 0.427E+01 -.130E+01 -.269E-01 0.103E+00 -.174E-01 0.138E-02 -.112E-02 0.361E-04
-.253E+01 -.131E+01 -.293E+01 0.253E+01 0.129E+01 0.292E+01 0.705E-03 -.118E-02 0.412E-01 0.902E-03 -.269E-03 0.768E-03
0.219E+01 -.595E+00 -.218E+01 -.217E+01 0.547E+00 0.217E+01 -.170E-01 0.261E-01 -.706E-02 -.162E-03 0.802E-03 0.816E-03
0.632E+01 0.685E+00 0.114E+00 -.627E+01 -.715E+00 -.119E+00 -.113E-01 0.226E-01 -.226E-01 0.997E-03 -.220E-02 -.119E-02
0.270E+01 -.245E+00 -.190E+01 -.275E+01 0.259E+00 0.185E+01 -.212E-01 -.280E-01 0.811E-02 0.244E-02 -.105E-02 0.273E-02
-.916E+00 -.606E+00 0.668E+00 0.901E+00 0.653E+00 -.669E+00 -.668E-02 -.270E-01 0.315E-02 -.236E-02 -.359E-03 -.155E-02
0.182E+01 -.517E+00 0.121E+01 -.181E+01 0.443E+00 -.119E+01 0.623E-02 -.143E-02 -.647E-02 -.966E-04 -.112E-02 -.265E-02
0.141E+01 -.186E+01 -.310E+01 -.146E+01 0.179E+01 0.303E+01 0.283E-01 0.341E-01 0.854E-02 0.131E-02 0.973E-03 0.101E-02
0.302E+01 0.617E+00 -.228E+01 -.295E+01 -.607E+00 0.218E+01 -.287E-01 -.393E-01 0.535E-02 -.789E-03 -.121E-02 0.348E-02
0.511E+01 0.315E+00 0.107E+01 -.505E+01 -.371E+00 -.973E+00 0.102E-01 0.343E-01 -.466E-01 0.143E-02 0.301E-02 0.670E-03
-.131E+01 0.744E+00 -.577E+00 0.139E+01 -.769E+00 0.671E+00 0.526E-02 0.897E-01 0.156E-01 -.735E-03 -.222E-03 -.284E-03
-.168E+01 -.139E+01 -.260E+01 0.164E+01 0.145E+01 0.256E+01 -.178E-01 -.423E-01 0.323E-01 -.215E-02 0.848E-04 0.133E-03
0.482E+01 -.880E+00 0.371E+01 -.480E+01 0.939E+00 -.369E+01 0.177E-01 -.364E-01 0.309E-01 -.120E-03 0.154E-02 -.136E-02
-.411E+01 0.156E+01 0.291E+01 0.414E+01 -.155E+01 -.290E+01 -.345E-01 -.356E-01 0.245E-02 -.446E-03 0.147E-02 -.370E-03
-----------------------------------------------------------------------------------------------
-.294E+00 -.182E+00 0.140E+01 0.977E-14 0.555E-14 -.444E-15 0.274E+00 0.175E+00 -.141E+01 0.242E-01 -.140E-02 0.196E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.36206 12.32065 6.14082 -0.030591 -0.038141 0.033720
14.50228 7.15851 9.86890 -0.006832 0.086815 0.056382
6.63325 5.36932 5.20509 -0.036232 -0.008603 0.028834
1.85608 3.41113 11.39333 -0.012381 -0.026010 -0.077393
4.30335 1.09233 5.26321 -0.023221 0.016598 -0.047189
7.75511 2.87580 10.65968 0.066906 0.006082 0.069524
4.72116 -0.78527 11.62254 -0.037580 0.044902 -0.133115
10.17215 0.02532 6.66278 0.058055 -0.068344 -0.006792
0.05297 8.48602 3.81145 0.057838 -0.042914 0.008612
2.76212 5.42784 4.30695 -0.052528 0.001055 0.008202
1.20950 7.53489 3.45791 0.031691 0.001373 -0.018041
7.99035 7.90295 1.72882 -0.045085 0.032089 -0.012832
5.66714 1.68546 4.85450 -0.043249 0.008222 0.002953
11.98567 12.30081 11.69571 0.045911 -0.063903 0.050616
1.72585 8.60443 0.32997 -0.034807 0.141468 0.019459
4.54738 8.74562 4.03438 -0.046182 0.031283 -0.015085
3.68605 7.29678 8.39551 0.002600 -0.021600 0.036227
10.47989 8.89118 10.53174 0.001105 -0.020701 -0.016893
14.32393 4.27712 5.31359 0.037108 -0.008969 -0.029491
13.07341 2.80719 8.58246 -0.075891 -0.014447 -0.038084
10.52267 5.01828 6.13622 -0.024520 0.020213 0.000724
11.91496 3.09731 2.41056 0.011030 -0.076441 0.010498
-0.11125 10.94883 9.74487 -0.022781 -0.031588 -0.059438
11.38641 5.18548 10.68802 0.040793 -0.029766 -0.096790
12.46590 8.16687 6.94407 0.074070 -0.017728 0.054707
7.01161 9.89747 8.36540 0.088447 0.064595 0.109656
7.71634 6.79268 8.92183 -0.059467 0.019449 -0.002730
12.72800 -0.77705 3.12307 0.042881 0.024227 0.053306
8.03505 1.73094 3.08356 -0.007089 -0.029217 0.010453
-----------------------------------------------------------------------------------
total drift: 0.003988 -0.008215 -0.002864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.4120216919 eV
energy without entropy= -20.8531674103 energy(sigma->0) = -21.22573693
d Force = 0.1320543E-01[ 0.146E-01, 0.118E-01] d Energy = 0.1320540E-01 0.268E-07
d Force = 0.2659363E+00[ 0.251E+00, 0.281E+00] d Ewald = 0.2659227E+00 0.136E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.929E-02 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 150.0964
eigenvalue spectrum of G is755.8219534.8442234.5826223.6645 39.4111 39.4111 41.5436 16.7281 16.7281 16.4745
9.6954 9.6954 12.6523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.8322950E-01 (-0.1298646E+01)
number of electron 64.0000011 magnetization
augmentation part -0.5568050 magnetization
free energy = -0.213287921231E+02 energy without entropy= -0.207624184588E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.1475109E+00 (-0.6106035E-01)
number of electron 64.0000024 magnetization
augmentation part -0.3505747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0374
0.0374
free energy = -0.214763030270E+02 energy without entropy= -0.210210710644E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1109033E+00 (-0.3188665E-01)
number of electron 64.0000004 magnetization
augmentation part -0.6047399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0898
0.1557 0.0239
free energy = -0.213653997071E+02 energy without entropy= -0.207884657268E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.1173277E-01 (-0.1780819E-01)
number of electron 64.0000015 magnetization
augmentation part -0.6578493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1012
0.2542 0.0282 0.0213
free energy = -0.213771324765E+02 energy without entropy= -0.208002441710E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1427795E-01 (-0.1552999E-01)
number of electron 64.0000012 magnetization
augmentation part -0.5505808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1200
0.3788 0.0594 0.0238 0.0182
free energy = -0.213628545257E+02 energy without entropy= -0.208187872863E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.9798697E-02 (-0.1045098E-01)
number of electron 64.0000009 magnetization
augmentation part -0.4309059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1389
0.5279 0.0952 0.0310 0.0231 0.0174
free energy = -0.213726532227E+02 energy without entropy= -0.208386285401E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) : 0.1618864E-01 (-0.6623334E-02)
number of electron 64.0000013 magnetization
augmentation part -0.5739812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1439
0.5889 0.1334 0.0713 0.0298 0.0228 0.0173
free energy = -0.213564645823E+02 energy without entropy= -0.207881098509E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.8119783E-02 (-0.5410434E-02)
number of electron 64.0000009 magnetization
augmentation part -0.5517410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1331
0.6079 0.1545 0.0781 0.0301 0.0173 0.0229 0.0210
free energy = -0.213645843650E+02 energy without entropy= -0.208080824047E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 9) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) : 0.1198530E-01 (-0.3069859E-02)
number of electron 64.0000012 magnetization
augmentation part -0.5451408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1415
0.5215 0.3170 0.1270 0.0768 0.0297 0.0231 0.0173 0.0198
free energy = -0.213525990672E+02 energy without entropy= -0.207915270512E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2912113E-02 (-0.7711311E-03)
number of electron 64.0000012 magnetization
augmentation part -0.5441733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1787
0.5991 0.5991 0.1418 0.1033 0.0749 0.0297 0.0231 0.0173 0.0198
free energy = -0.213555111801E+02 energy without entropy= -0.207960928107E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 11) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1095197E-03 (-0.5115169E-03)
number of electron 64.0000012 magnetization
augmentation part -0.5482265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2357
0.8998 0.8998 0.1773 0.1343 0.0834 0.0729 0.0297 0.0231 0.0173 0.0198
free energy = -0.213556206998E+02 energy without entropy= -0.207924005593E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4004798E-03 (-0.3519696E-03)
number of electron 64.0000011 magnetization
augmentation part -0.5516660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2941
1.2282 1.2282 0.2562 0.1574 0.1235 0.0797 0.0718 0.0297 0.0231 0.0173
0.0198
free energy = -0.213552202201E+02 energy without entropy= -0.207910372834E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 13) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.7828352E-05 (-0.2018492E-03)
number of electron 64.0000011 magnetization
augmentation part -0.5513613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3074
1.7357 1.0211 0.2930 0.1681 0.1303 0.1002 0.0787 0.0715 0.0297 0.0231
0.0173 0.0198
free energy = -0.213552280484E+02 energy without entropy= -0.207928954503E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1294919E-03 (-0.1184514E-03)
number of electron 64.0000011 magnetization
augmentation part -0.5565799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3076
1.8945 0.9812 0.3112 0.2168 0.1540 0.1203 0.0842 0.0755 0.0711 0.0297
0.0231 0.0173 0.0198
free energy = -0.213550985565E+02 energy without entropy= -0.207892338136E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2610021E-04 (-0.6382209E-04)
number of electron 64.0000012 magnetization
augmentation part -0.5543350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3106
1.9722 0.9594 0.3466 0.3466 0.1565 0.1305 0.1204 0.0820 0.0743 0.0706
0.0297 0.0231 0.0173 0.0198
free energy = -0.213551246567E+02 energy without entropy= -0.207912977528E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9527152E-05 (-0.4479816E-04)
number of electron 64.0000012 magnetization
augmentation part -0.5539312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3274
2.0793 0.9018 0.5824 0.4339 0.2017 0.1642 0.1280 0.1047 0.0297 0.0231
0.0173 0.0198 0.0812 0.0736 0.0703
free energy = -0.213551341839E+02 energy without entropy= -0.207904106415E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3777093E-05 (-0.3365510E-04)
number of electron 64.0000012 magnetization
augmentation part -0.5513036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3566
2.2658 0.9219 0.9219 0.4767 0.2615 0.1634 0.1470 0.1283 0.0297 0.0231
0.0173 0.0198 0.1039 0.0812 0.0703 0.0735
free energy = -0.213551304068E+02 energy without entropy= -0.207924595962E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 18) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) : 0.7106751E-05 (-0.1206056E-04)
number of electron 64.0000012 magnetization
augmentation part -0.5505686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3545
2.2952 0.9372 0.9372 0.4815 0.2587 0.2587 0.1562 0.1562 0.1271 0.0297
0.0231 0.0173 0.0198 0.1032 0.0811 0.0703 0.0734
free energy = -0.213551233001E+02 energy without entropy= -0.207921699175E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 19) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) : 0.2613145E-05 (-0.2488003E-05)
number of electron 64.0000012 magnetization
augmentation part -0.5505686 magnetization
free energy = -0.213551206869E+02 energy without entropy= -0.207919414928E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8046 2 -74.0143 3 -73.9764 4 -96.2002 5 -95.7008
6 -96.1272 7 -96.1000 8 -96.3499 9 -95.6857 10 -78.8808
11 -40.7901 12 -40.5087 13 -41.0750 14 -40.5871 15 -40.2494
16 -40.4430 17 -40.5706 18 -40.7093 19 -40.7397 20 -40.5771
21 -40.6676 22 -40.6131 23 -40.6719 24 -40.6530 25 -40.5045
26 -40.2543 27 -40.6527 28 -40.3781 29 -40.1139
E-fermi : -4.7824 XC(G=0): -3.4166 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6329 2.00000
2 -16.2690 2.00000
3 -16.2590 2.00000
4 -16.2153 2.00000
5 -12.5889 2.00000
6 -12.3839 2.00000
7 -11.7313 2.00000
8 -11.7183 2.00000
9 -11.6624 2.00000
10 -11.5958 2.00000
11 -7.2472 2.00000
12 -7.0260 2.00000
13 -5.3034 2.00143
14 -5.2473 2.00490
15 -5.2152 2.00908
16 -5.0916 2.05114
17 -5.0875 2.05300
18 -5.0623 2.06358
19 -5.0320 2.07075
20 -5.0040 2.06600
21 -4.9589 2.01656
22 -4.9377 1.96744
23 -4.9195 1.90931
24 -4.8870 1.76515
25 -4.8849 1.75394
26 -4.8661 1.64426
27 -4.8492 1.53215
28 -4.8386 1.45555
29 -4.8129 1.25491
30 -4.8083 1.21744
31 -4.7993 1.14271
32 -4.7946 1.10312
33 -4.7764 0.94883
34 -4.7585 0.79962
35 -4.7568 0.78503
36 -4.7431 0.67417
37 -4.7197 0.49720
38 -4.6984 0.35389
39 -4.6884 0.29374
40 -4.6759 0.22500
41 -4.6678 0.18486
42 -4.6582 0.14143
43 -4.6423 0.07983
44 -4.6278 0.03437
45 -4.6170 0.00675
46 -4.5952 -0.03424
47 -4.5846 -0.04794
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6328 2.00000
2 -16.2690 2.00000
3 -16.2590 2.00000
4 -16.2153 2.00000
5 -12.5889 2.00000
6 -12.3838 2.00000
7 -11.7313 2.00000
8 -11.7182 2.00000
9 -11.6624 2.00000
10 -11.5958 2.00000
11 -7.2472 2.00000
12 -7.0260 2.00000
13 -5.3309 2.00073
14 -5.2597 2.00379
15 -5.1445 2.02807
16 -5.1402 2.02972
17 -5.1041 2.04535
18 -5.0398 2.06982
19 -5.0297 2.07088
20 -4.9748 2.04140
21 -4.9442 1.98465
22 -4.9301 1.94515
23 -4.9239 1.92497
24 -4.9057 1.85456
25 -4.8745 1.69542
26 -4.8659 1.64273
27 -4.8442 1.49618
28 -4.8341 1.42178
29 -4.8185 1.30002
30 -4.8057 1.19554
31 -4.8012 1.15867
32 -4.7875 1.04305
33 -4.7707 0.90095
34 -4.7524 0.74933
35 -4.7495 0.72560
36 -4.7370 0.62615
37 -4.7321 0.58879
38 -4.7202 0.50046
39 -4.7073 0.41170
40 -4.6975 0.34821
41 -4.6679 0.18524
42 -4.6608 0.15301
43 -4.6300 0.04069
44 -4.6181 0.00941
45 -4.6138 -0.00058
46 -4.6010 -0.02512
47 -4.5799 -0.05272
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6328 2.00000
2 -16.2690 2.00000
3 -16.2590 2.00000
4 -16.2153 2.00000
5 -12.5888 2.00000
6 -12.3838 2.00000
7 -11.7313 2.00000
8 -11.7183 2.00000
9 -11.6625 2.00000
10 -11.5958 2.00000
11 -7.2472 2.00000
12 -7.0260 2.00000
13 -5.3034 2.00143
14 -5.2372 2.00599
15 -5.1874 2.01474
16 -5.1620 2.02192
17 -5.0871 2.05321
18 -5.0619 2.06372
19 -5.0327 2.07070
20 -4.9815 2.04934
21 -4.9644 2.02614
22 -4.9364 1.96387
23 -4.9052 1.85258
24 -4.8871 1.76563
25 -4.8772 1.71082
26 -4.8651 1.63797
27 -4.8567 1.58305
28 -4.8324 1.40881
29 -4.8158 1.27868
30 -4.8083 1.21738
31 -4.7953 1.10898
32 -4.7820 0.99683
33 -4.7687 0.88456
34 -4.7592 0.80529
35 -4.7461 0.69802
36 -4.7297 0.57075
37 -4.7212 0.50799
38 -4.7157 0.46895
39 -4.7080 0.41612
40 -4.6782 0.23721
41 -4.6692 0.19144
42 -4.6531 0.12044
43 -4.6354 0.05709
44 -4.6195 0.01276
45 -4.6170 0.00665
46 -4.6141 0.00027
47 -4.5802 -0.05249
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6327 2.00000
2 -16.2690 2.00000
3 -16.2589 2.00000
4 -16.2153 2.00000
5 -12.5888 2.00000
6 -12.3838 2.00000
7 -11.7313 2.00000
8 -11.7182 2.00000
9 -11.6625 2.00000
10 -11.5958 2.00000
11 -7.2472 2.00000
12 -7.0259 2.00000
13 -5.3189 2.00099
14 -5.2627 2.00355
15 -5.1913 2.01381
16 -5.1287 2.03441
17 -5.0647 2.06270
18 -5.0450 2.06879
19 -5.0371 2.07023
20 -4.9853 2.05316
21 -4.9573 2.01350
22 -4.9283 1.93948
23 -4.9099 1.87224
24 -4.8890 1.77551
25 -4.8692 1.66319
26 -4.8609 1.61082
27 -4.8470 1.51664
28 -4.8259 1.35864
29 -4.8188 1.30243
30 -4.8053 1.19272
31 -4.8014 1.15989
32 -4.7826 1.00204
33 -4.7771 0.95548
34 -4.7629 0.83571
35 -4.7572 0.78854
36 -4.7398 0.64806
37 -4.7244 0.53101
38 -4.7151 0.46476
39 -4.7038 0.38860
40 -4.6978 0.35023
41 -4.6796 0.24449
42 -4.6561 0.13259
43 -4.6462 0.09371
44 -4.6337 0.05155
45 -4.6225 0.02014
46 -4.5821 -0.05058
47 -4.5641 -0.06443
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.181 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.181 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.695 -0.321 -0.010 -0.007 0.016 0.001 0.001 -0.003
-0.321 0.041 0.009 0.004 -0.010 -0.000 -0.000 0.000
-0.010 0.009 1.016 0.026 0.012 -0.001 -0.001 -0.000
-0.007 0.004 0.026 1.002 -0.008 -0.001 -0.002 0.000
0.016 -0.010 0.012 -0.008 1.028 -0.000 0.000 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.000 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -242.82052 -178.61158 -342.88310 -37.98884 -12.56261 2.04803
Hartree 324.22108 399.40104 262.83411 -27.44730 -12.34864 11.42356
E(xc) -193.33534 -193.24639 -193.37660 0.01359 -0.06843 -0.03426
Local -716.48482 -854.03171 -541.41070 69.08850 25.01120 -5.34249
n-local 173.66357 167.85705 163.53504 -1.41859 0.37776 -3.67995
augment -34.89236 -33.57594 -32.33678 0.29471 -0.04081 0.96511
Kinetic 667.82959 668.74542 664.18902 -2.90681 0.90802 -4.69502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3495070 -17.9928277 -13.9797208 -0.3647291 1.2764879 0.6849659
in kB -12.1272266 -13.3461577 -10.3694406 -0.2705373 0.9468334 0.5080726
external PRESSURE = -11.9476083 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+02 -.139E+01 -.411E+01 -.110E+02 0.163E+01 0.413E+01 0.601E-01 -.274E+00 0.194E-01 0.749E-03 0.181E-02 -.324E-02
0.102E+02 -.683E+00 -.398E+01 -.104E+02 0.800E+00 0.379E+01 0.145E+00 -.382E-01 0.250E+00 -.477E-02 -.909E-02 0.148E-02
-.296E+02 -.831E+01 -.108E+01 0.295E+02 0.863E+01 0.917E+00 0.465E-02 -.326E+00 0.178E+00 0.255E-01 -.533E-02 0.596E-02
0.631E+00 0.514E+01 0.881E+00 -.794E+00 -.496E+01 -.584E+00 0.143E+00 -.188E+00 -.374E+00 0.113E-02 -.412E-02 0.163E-02
0.453E+01 0.168E+02 -.511E+01 -.737E+01 -.186E+02 0.651E+01 0.282E+01 0.181E+01 -.146E+01 0.184E-02 -.738E-02 0.207E-02
-.661E+01 -.188E+01 -.454E+01 0.671E+01 0.182E+01 0.431E+01 -.231E-01 0.673E-01 0.293E+00 -.376E-02 -.174E-02 -.455E-02
-.725E+01 0.380E+01 0.756E+00 0.742E+01 -.406E+01 -.360E+00 -.205E+00 0.294E+00 -.534E+00 0.218E-02 -.676E-04 0.546E-02
0.321E+01 0.312E+01 0.807E+00 -.327E+01 -.299E+01 -.772E+00 0.117E+00 -.199E+00 -.577E-01 -.139E-02 0.625E-02 -.390E-03
0.309E+02 -.162E+02 0.349E+01 -.335E+02 0.178E+02 -.243E+01 0.267E+01 -.163E+01 -.104E+01 -.947E-02 0.123E-01 -.753E-02
0.159E+01 0.764E+01 0.425E+01 -.123E+01 -.737E+01 -.403E+01 -.407E+00 -.264E+00 -.212E+00 0.127E-01 -.427E-02 -.653E-02
-.810E+01 0.579E+01 0.778E+01 0.104E+02 -.772E+01 -.842E+01 -.229E+01 0.192E+01 0.624E+00 -.669E-02 0.688E-02 -.389E-02
-.290E+01 -.106E+01 0.145E+01 0.287E+01 0.107E+01 -.144E+01 -.155E-01 0.225E-01 -.188E-01 0.796E-03 0.171E-02 -.184E-02
-.194E+02 -.333E+01 0.531E+01 0.219E+02 0.447E+01 -.609E+01 -.258E+01 -.113E+01 0.787E+00 -.845E-03 -.329E-02 0.177E-02
0.174E+01 0.662E-01 -.114E+01 -.168E+01 -.145E+00 0.119E+01 -.156E-01 0.854E-02 -.141E-01 0.267E-03 0.768E-04 0.139E-02
-.164E+01 -.169E+01 0.125E+01 0.159E+01 0.179E+01 -.129E+01 0.117E-01 0.446E-01 0.606E-01 -.308E-03 0.239E-02 -.416E-03
-.497E+01 -.440E+01 0.127E+01 0.495E+01 0.432E+01 -.127E+01 -.264E-01 0.103E+00 -.183E-01 0.181E-02 0.487E-02 -.156E-02
-.248E+01 -.133E+01 -.294E+01 0.249E+01 0.132E+01 0.293E+01 0.505E-03 -.644E-03 0.410E-01 0.720E-03 -.540E-04 0.336E-02
0.212E+01 -.614E+00 -.214E+01 -.210E+01 0.569E+00 0.213E+01 -.175E-01 0.261E-01 -.653E-02 -.735E-03 0.165E-03 0.105E-02
0.617E+01 0.623E+00 0.164E+00 -.614E+01 -.659E+00 -.164E+00 -.129E-01 0.217E-01 -.220E-01 -.428E-02 -.242E-02 -.813E-03
0.271E+01 -.189E+00 -.193E+01 -.276E+01 0.201E+00 0.187E+01 -.202E-01 -.278E-01 0.723E-02 -.108E-02 -.315E-03 0.361E-03
-.927E+00 -.630E+00 0.642E+00 0.915E+00 0.677E+00 -.646E+00 -.620E-02 -.276E-01 0.296E-02 -.280E-03 -.117E-02 -.132E-03
0.178E+01 -.475E+00 0.123E+01 -.177E+01 0.405E+00 -.121E+01 0.677E-02 -.128E-02 -.598E-02 0.571E-03 -.629E-03 -.120E-03
0.142E+01 -.173E+01 -.312E+01 -.147E+01 0.168E+01 0.305E+01 0.289E-01 0.361E-01 0.906E-02 -.515E-06 0.296E-03 0.104E-02
0.293E+01 0.562E+00 -.229E+01 -.286E+01 -.554E+00 0.219E+01 -.300E-01 -.394E-01 0.478E-02 0.205E-03 0.328E-03 0.446E-03
0.507E+01 0.242E+00 0.104E+01 -.500E+01 -.298E+00 -.940E+00 0.105E-01 0.343E-01 -.470E-01 -.793E-03 -.268E-03 0.280E-03
-.136E+01 0.660E+00 -.605E+00 0.144E+01 -.701E+00 0.701E+00 0.515E-02 0.877E-01 0.159E-01 0.114E-02 0.122E-02 0.218E-02
-.170E+01 -.142E+01 -.258E+01 0.166E+01 0.148E+01 0.255E+01 -.186E-01 -.422E-01 0.322E-01 0.605E-03 -.494E-05 0.109E-02
0.474E+01 -.871E+00 0.367E+01 -.472E+01 0.930E+00 -.364E+01 0.174E-01 -.358E-01 0.313E-01 0.120E-02 0.150E-02 -.901E-03
-.415E+01 0.156E+01 0.300E+01 0.418E+01 -.156E+01 -.298E+01 -.343E-01 -.365E-01 0.459E-02 0.103E-02 -.124E-02 -.449E-04
-----------------------------------------------------------------------------------------------
-.357E+00 -.216E+00 0.144E+01 0.888E-14 -.133E-14 -.888E-15 0.345E+00 0.202E+00 -.145E+01 0.179E-01 -.153E-02 -.242E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.37322 12.33264 6.14556 -0.025484 -0.032487 0.038969
14.50408 7.13421 9.84698 0.000550 0.069965 0.065707
6.64602 5.36871 5.19123 -0.044457 -0.010396 0.023490
1.86485 3.41998 11.41528 -0.019575 -0.011759 -0.075236
4.31435 1.09285 5.26955 -0.023426 0.014598 -0.050891
7.72711 2.87789 10.63575 0.069293 0.012347 0.060222
4.73867 -0.80465 11.66269 -0.033619 0.038816 -0.131164
10.15854 0.05099 6.65493 0.061649 -0.057340 -0.023009
0.04283 8.49171 3.80350 0.052960 -0.037100 0.008734
2.78476 5.42979 4.30378 -0.027691 0.002527 0.004956
1.19658 7.53334 3.46413 0.038068 -0.005989 -0.017091
8.00665 7.89227 1.73228 -0.045722 0.033577 -0.013541
5.68101 1.68021 4.86058 -0.046917 0.007430 0.005409
11.97211 12.31574 11.67509 0.046499 -0.070063 0.043775
1.73985 8.55743 0.32429 -0.038129 0.143758 0.022980
4.55824 8.73956 4.03897 -0.046829 0.026597 -0.017884
3.69024 7.30930 8.38373 0.002541 -0.017235 0.034807
10.47960 8.90035 10.53843 0.000597 -0.018944 -0.013255
14.31104 4.27893 5.32903 0.018255 -0.016575 -0.022359
13.08595 2.81044 8.58925 -0.070256 -0.015600 -0.043787
10.53283 5.01210 6.13469 -0.019331 0.019098 -0.000880
11.91396 3.12040 2.41194 0.011079 -0.070582 0.013456
-0.10227 10.96326 9.75633 -0.023147 -0.014961 -0.061905
11.36584 5.18033 10.71421 0.033172 -0.031034 -0.093808
12.44288 8.17598 6.93869 0.074823 -0.020782 0.050931
6.97651 9.86929 8.33575 0.086582 0.048485 0.114696
7.73046 6.78753 8.92370 -0.062957 0.021374 -0.001211
12.70729 -0.77669 3.11254 0.037467 0.025528 0.052774
8.03619 1.74503 3.08405 -0.005993 -0.033255 0.025116
-----------------------------------------------------------------------------------
total drift: 0.006108 -0.015373 -0.007077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.3551206869 eV
energy without entropy= -20.7919414928 energy(sigma->0) = -21.16739429
d Force =-0.5681430E-01[-0.553E-01,-0.584E-01] d Energy =-0.5690101E-01 0.867E-04
d Force = 0.8968291E+00[ 0.866E+00, 0.927E+00] d Ewald = 0.8969206E+00-0.915E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.880E-02 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 177.0705
eigenvalue spectrum of G is950.9191490.9067490.9067222.8486127.5212 41.4590 36.1918 36.1918 18.0318 18.0318
9.3082 9.3082 15.0418 12.3197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1915995E+00 (-0.3929547E+01)
number of electron 63.9999980 magnetization
augmentation part -0.5640049 magnetization
free energy = -0.211635237572E+02 energy without entropy= -0.205906302164E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.4649648E+00 (-0.1849322E+00)
number of electron 63.9999988 magnetization
augmentation part -0.0691700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0490
0.0490
free energy = -0.216284885745E+02 energy without entropy= -0.212854718490E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.3426681E+00 (-0.5749011E-01)
number of electron 63.9999969 magnetization
augmentation part -0.6857730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0909
0.1532 0.0287
free energy = -0.212858204900E+02 energy without entropy= -0.207200521228E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.5139153E-01 (-0.5184312E-01)
number of electron 63.9999994 magnetization
augmentation part -0.7443452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1076
0.2670 0.0345 0.0214
free energy = -0.213372120239E+02 energy without entropy= -0.207780518973E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8013376E-01 (-0.3850527E-01)
number of electron 63.9999980 magnetization
augmentation part -0.4901870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1543
0.4810 0.0829 0.0332 0.0203
free energy = -0.212570782671E+02 energy without entropy= -0.207064996633E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.3951719E-01 (-0.2373960E-01)
number of electron 63.9999977 magnetization
augmentation part -0.5228415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1397
0.5274 0.0927 0.0334 0.0198 0.0253
free energy = -0.212965954604E+02 energy without entropy= -0.207803564768E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.3444208E-01 (-0.2182119E-01)
number of electron 63.9999980 magnetization
augmentation part -0.5896699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1472
0.5923 0.1438 0.0750 0.0329 0.0187 0.0205
free energy = -0.212621533799E+02 energy without entropy= -0.206831620079E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 8) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.1168206E-02 (-0.1398605E-01)
number of electron 63.9999980 magnetization
augmentation part -0.5764793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1326
0.5982 0.1589 0.0773 0.0330 0.0229 0.0204 0.0175
free energy = -0.212609851742E+02 energy without entropy= -0.206863082179E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 9) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.1757368E-01 (-0.7246553E-02)
number of electron 63.9999981 magnetization
augmentation part -0.5283745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1523
0.4608 0.4608 0.1297 0.0769 0.0327 0.0208 0.0193 0.0176
free energy = -0.212434114932E+02 energy without entropy= -0.206835370416E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5664410E-02 (-0.2710195E-02)
number of electron 63.9999980 magnetization
augmentation part -0.5342560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1884
0.6404 0.6404 0.1360 0.1130 0.0756 0.0327 0.0208 0.0194 0.0175
free energy = -0.212490759030E+02 energy without entropy= -0.206878153770E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1315150E-03 (-0.1815753E-02)
number of electron 63.9999980 magnetization
augmentation part -0.5434744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2510
0.9664 0.9664 0.1949 0.1358 0.0819 0.0738 0.0327 0.0208 0.0194 0.0175
free energy = -0.212492074180E+02 energy without entropy= -0.206806912204E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1055304E-02 (-0.1162737E-02)
number of electron 63.9999979 magnetization
augmentation part -0.5553968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2962
1.2408 1.2408 0.2562 0.1481 0.1304 0.0783 0.0728 0.0327 0.0208 0.0194
0.0175
free energy = -0.212481521143E+02 energy without entropy= -0.206758133174E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.3086520E-03 (-0.7092015E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5530597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3052
1.6323 1.0833 0.2945 0.1669 0.1352 0.1092 0.0779 0.0721 0.0327 0.0208
0.0194 0.0175
free energy = -0.212478434623E+02 energy without entropy= -0.206803430469E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1521656E-03 (-0.4135964E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5620524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3170
1.9235 0.9985 0.3771 0.2255 0.1490 0.1279 0.0824 0.0749 0.0713 0.0327
0.0208 0.0194 0.0175
free energy = -0.212476912967E+02 energy without entropy= -0.206733094785E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2716389E-04 (-0.2204973E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5557630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3225
2.0392 0.9685 0.4630 0.2888 0.1677 0.1456 0.1258 0.0811 0.0749 0.0705
0.0327 0.0208 0.0194 0.0175
free energy = -0.212477184606E+02 energy without entropy= -0.206767107258E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3236993E-04 (-0.1307731E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5542251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3393
2.1600 0.9004 0.6618 0.4155 0.2220 0.1580 0.1343 0.1205 0.0813 0.0748
0.0706 0.0327 0.0208 0.0194 0.0175
free energy = -0.212476860906E+02 energy without entropy= -0.206770243017E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7105268E-04 (-0.9660156E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5480709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3648
2.3174 0.9529 0.9529 0.4855 0.2523 0.1712 0.1423 0.1320 0.1128 0.0814
0.0749 0.0706 0.0327 0.0208 0.0194 0.0175
free energy = -0.212477571433E+02 energy without entropy= -0.206803184989E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 18) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.4683552E-04 (-0.4828504E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5487335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
2.3742 0.9952 0.9952 0.5003 0.2531 0.2531 0.1650 0.1522 0.1286 0.1116
0.0327 0.0208 0.0194 0.0175 0.0814 0.0749 0.0706
free energy = -0.212477103078E+02 energy without entropy= -0.206793969127E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.1057821E-05 (-0.1894101E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5501639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3705
2.4161 1.0177 1.0177 0.5243 0.4215 0.2577 0.1688 0.1595 0.0327 0.0208
0.0175 0.0194 0.1285 0.1285 0.1105 0.0814 0.0706 0.0749
free energy = -0.212477092500E+02 energy without entropy= -0.206792008432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 20) ---------------------------------------
eigenvalue-minimisations : 451
total energy-change (2. order) : 0.1281192E-06 (-0.8672905E-05)
number of electron 63.9999980 magnetization
augmentation part -0.5501639 magnetization
free energy = -0.212477091219E+02 energy without entropy= -0.206785976526E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8042 2 -74.0113 3 -73.9795 4 -96.2003 5 -95.6974
6 -96.1172 7 -96.1028 8 -96.3441 9 -95.7031 10 -78.8804
11 -40.8089 12 -40.5140 13 -41.0626 14 -40.5869 15 -40.2482
16 -40.4533 17 -40.5810 18 -40.7090 19 -40.7350 20 -40.5852
21 -40.6732 22 -40.6154 23 -40.6654 24 -40.6539 25 -40.5050
26 -40.2613 27 -40.6473 28 -40.3698 29 -40.1229
E-fermi : -4.7835 XC(G=0): -3.4191 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6328 2.00000
2 -16.2695 2.00000
3 -16.2607 2.00000
4 -16.2159 2.00000
5 -12.5802 2.00000
6 -12.4041 2.00000
7 -11.7293 2.00000
8 -11.7198 2.00000
9 -11.6593 2.00000
10 -11.5968 2.00000
11 -7.2436 2.00000
12 -7.0419 2.00000
13 -5.2987 2.00164
14 -5.2385 2.00597
15 -5.2078 2.01059
16 -5.0898 2.05247
17 -5.0833 2.05538
18 -5.0544 2.06659
19 -5.0318 2.07083
20 -5.0076 2.06708
21 -4.9537 2.00383
22 -4.9382 1.96595
23 -4.9204 1.90872
24 -4.8850 1.74813
25 -4.8839 1.74253
26 -4.8666 1.64058
27 -4.8530 1.55023
28 -4.8421 1.47332
29 -4.8141 1.25534
30 -4.8090 1.21377
31 -4.8017 1.15356
32 -4.7963 1.10827
33 -4.7783 0.95596
34 -4.7602 0.80373
35 -4.7578 0.78436
36 -4.7449 0.68023
37 -4.7208 0.49683
38 -4.7021 0.37016
39 -4.6902 0.29780
40 -4.6811 0.24692
41 -4.6675 0.17815
42 -4.6593 0.14163
43 -4.6444 0.08326
44 -4.6278 0.03116
45 -4.6172 0.00466
46 -4.5976 -0.03231
47 -4.5815 -0.05225
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6327 2.00000
2 -16.2695 2.00000
3 -16.2607 2.00000
4 -16.2159 2.00000
5 -12.5802 2.00000
6 -12.4040 2.00000
7 -11.7293 2.00000
8 -11.7198 2.00000
9 -11.6593 2.00000
10 -11.5969 2.00000
11 -7.2436 2.00000
12 -7.0419 2.00000
13 -5.3223 2.00093
14 -5.2539 2.00438
15 -5.1424 2.02931
16 -5.1389 2.03067
17 -5.0941 2.05051
18 -5.0415 2.06972
19 -5.0289 2.07091
20 -4.9731 2.03762
21 -4.9436 1.98030
22 -4.9310 1.94452
23 -4.9215 1.91258
24 -4.9045 1.84442
25 -4.8733 1.68154
26 -4.8655 1.63311
27 -4.8454 1.49665
28 -4.8347 1.41803
29 -4.8210 1.31101
30 -4.8060 1.18922
31 -4.8027 1.16155
32 -4.7877 1.03511
33 -4.7721 0.90320
34 -4.7537 0.75085
35 -4.7510 0.72882
36 -4.7365 0.61366
37 -4.7355 0.60658
38 -4.7219 0.50487
39 -4.7081 0.40961
40 -4.6987 0.34851
41 -4.6691 0.18578
42 -4.6629 0.15736
43 -4.6306 0.03914
44 -4.6185 0.00771
45 -4.6137 -0.00313
46 -4.6016 -0.02608
47 -4.5811 -0.05269
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6327 2.00000
2 -16.2695 2.00000
3 -16.2607 2.00000
4 -16.2159 2.00000
5 -12.5801 2.00000
6 -12.4041 2.00000
7 -11.7293 2.00000
8 -11.7198 2.00000
9 -11.6593 2.00000
10 -11.5968 2.00000
11 -7.2436 2.00000
12 -7.0419 2.00000
13 -5.2969 2.00171
14 -5.2279 2.00733
15 -5.1795 2.01704
16 -5.1611 2.02256
17 -5.0849 2.05467
18 -5.0590 2.06512
19 -5.0334 2.07074
20 -4.9809 2.04744
21 -4.9605 2.01744
22 -4.9362 1.96014
23 -4.9034 1.83942
24 -4.8849 1.74785
25 -4.8809 1.72565
26 -4.8646 1.62796
27 -4.8559 1.57056
28 -4.8330 1.40490
29 -4.8197 1.30033
30 -4.8103 1.22433
31 -4.7957 1.10321
32 -4.7838 1.00278
33 -4.7722 0.90415
34 -4.7610 0.81107
35 -4.7473 0.69871
36 -4.7294 0.56011
37 -4.7237 0.51798
38 -4.7176 0.47452
39 -4.7092 0.41670
40 -4.6810 0.24590
41 -4.6718 0.19909
42 -4.6581 0.13643
43 -4.6346 0.05094
44 -4.6207 0.01296
45 -4.6200 0.01126
46 -4.6168 0.00374
47 -4.5750 -0.05797
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6326 2.00000
2 -16.2695 2.00000
3 -16.2606 2.00000
4 -16.2159 2.00000
5 -12.5801 2.00000
6 -12.4040 2.00000
7 -11.7293 2.00000
8 -11.7198 2.00000
9 -11.6593 2.00000
10 -11.5969 2.00000
11 -7.2436 2.00000
12 -7.0418 2.00000
13 -5.3097 2.00126
14 -5.2556 2.00422
15 -5.1865 2.01524
16 -5.1305 2.03410
17 -5.0632 2.06368
18 -5.0476 2.06844
19 -5.0299 2.07090
20 -4.9856 2.05233
21 -4.9569 2.01058
22 -4.9289 1.93771
23 -4.9064 1.85284
24 -4.8849 1.74789
25 -4.8672 1.64428
26 -4.8609 1.60371
27 -4.8473 1.51030
28 -4.8261 1.35161
29 -4.8197 1.30040
30 -4.8069 1.19654
31 -4.8018 1.15425
32 -4.7808 0.97690
33 -4.7783 0.95551
34 -4.7641 0.83673
35 -4.7599 0.80203
36 -4.7407 0.64651
37 -4.7285 0.55326
38 -4.7166 0.46753
39 -4.7068 0.40063
40 -4.7009 0.36262
41 -4.6799 0.24014
42 -4.6568 0.13101
43 -4.6477 0.09544
44 -4.6334 0.04749
45 -4.6244 0.02227
46 -4.5813 -0.05251
47 -4.5661 -0.06395
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.181 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.697 -0.322 -0.010 -0.008 0.017 0.001 0.002 -0.003
-0.322 0.041 0.009 0.004 -0.010 -0.000 -0.000 0.000
-0.010 0.009 1.015 0.027 0.013 -0.001 -0.001 -0.000
-0.008 0.004 0.027 1.000 -0.008 -0.001 -0.002 0.001
0.017 -0.010 0.013 -0.008 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -242.19310 -181.58180 -342.93266 -38.09052 -12.91713 2.10836
Hartree 325.33700 396.29190 262.16403 -27.44179 -12.44834 11.26123
E(xc) -193.33535 -193.24483 -193.37452 0.01514 -0.06854 -0.03009
Local -718.13513 -847.94116 -540.89978 69.29297 25.68273 -5.19702
n-local 173.58115 167.95953 163.65553 -1.54754 0.25462 -3.72185
augment -34.85437 -33.58668 -32.35722 0.32635 -0.01213 0.97730
Kinetic 667.93573 668.65684 664.29355 -2.92614 0.83416 -4.78907
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1947899 -17.9769101 -13.9817880 -0.3715390 1.3253617 0.6088720
in kB -12.0124654 -13.3343508 -10.3709739 -0.2755886 0.9830854 0.4516300
external PRESSURE = -11.9059301 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+02 -.119E+01 -.406E+01 -.111E+02 0.143E+01 0.408E+01 0.888E-01 -.261E+00 0.205E-01 -.114E-01 -.574E-02 0.297E-02
0.101E+02 -.759E+00 -.404E+01 -.102E+02 0.830E+00 0.388E+01 0.119E+00 -.163E-01 0.249E+00 -.307E-01 0.149E-01 -.189E-01
-.293E+02 -.838E+01 -.941E+00 0.292E+02 0.870E+01 0.782E+00 0.206E-01 -.334E+00 0.160E+00 0.298E-01 0.157E-02 0.169E-01
0.962E+00 0.511E+01 0.134E+01 -.115E+01 -.492E+01 -.108E+01 0.183E+00 -.214E+00 -.324E+00 0.175E-02 -.531E-02 -.352E-02
0.485E+01 0.167E+02 -.562E+01 -.768E+01 -.185E+02 0.709E+01 0.284E+01 0.178E+01 -.153E+01 0.431E-02 -.193E-01 0.823E-02
-.672E+01 -.187E+01 -.463E+01 0.683E+01 0.181E+01 0.444E+01 -.484E-01 0.777E-01 0.251E+00 -.454E-02 -.809E-02 -.156E-01
-.714E+01 0.384E+01 0.117E+01 0.733E+01 -.410E+01 -.833E+00 -.247E+00 0.303E+00 -.456E+00 0.162E-01 -.540E-02 0.524E-02
0.253E+01 0.331E+01 0.707E+00 -.256E+01 -.319E+01 -.702E+00 0.794E-01 -.180E+00 -.356E-01 -.215E-02 -.181E-02 0.168E-01
0.308E+02 -.164E+02 0.385E+01 -.334E+02 0.180E+02 -.281E+01 0.265E+01 -.169E+01 -.102E+01 -.135E-01 0.224E-01 -.295E-02
0.194E+01 0.721E+01 0.407E+01 -.161E+01 -.695E+01 -.383E+01 -.355E+00 -.267E+00 -.242E+00 0.114E-01 0.123E-01 -.257E-03
-.792E+01 0.615E+01 0.733E+01 0.102E+02 -.811E+01 -.792E+01 -.227E+01 0.195E+01 0.576E+00 -.801E-02 0.104E-01 -.260E-02
-.293E+01 -.109E+01 0.151E+01 0.290E+01 0.110E+01 -.150E+01 -.163E-01 0.236E-01 -.189E-01 0.136E-03 0.520E-02 -.487E-02
-.192E+02 -.332E+01 0.552E+01 0.217E+02 0.444E+01 -.634E+01 -.256E+01 -.112E+01 0.820E+00 0.513E-02 -.473E-02 0.212E-02
0.163E+01 0.101E+00 -.125E+01 -.157E+01 -.180E+00 0.130E+01 -.169E-01 0.746E-02 -.169E-01 -.741E-03 -.715E-02 -.345E-02
-.160E+01 -.160E+01 0.135E+01 0.156E+01 0.171E+01 -.138E+01 0.108E-01 0.455E-01 0.601E-01 -.358E-02 0.496E-02 -.172E-02
-.483E+01 -.443E+01 0.120E+01 0.481E+01 0.435E+01 -.120E+01 -.254E-01 0.104E+00 -.203E-01 0.152E-02 0.741E-02 -.200E-02
-.241E+01 -.134E+01 -.298E+01 0.241E+01 0.133E+01 0.297E+01 0.478E-03 0.124E-02 0.396E-01 0.140E-02 0.200E-02 0.308E-02
0.203E+01 -.617E+00 -.212E+01 -.201E+01 0.573E+00 0.211E+01 -.181E-01 0.264E-01 -.593E-02 0.125E-06 0.109E-02 -.159E-02
0.600E+01 0.592E+00 0.192E+00 -.598E+01 -.634E+00 -.192E+00 -.144E-01 0.214E-01 -.216E-01 -.254E-02 -.125E-02 0.529E-02
0.268E+01 -.159E+00 -.197E+01 -.272E+01 0.162E+00 0.192E+01 -.185E-01 -.275E-01 0.616E-02 -.238E-02 -.452E-03 -.207E-02
-.100E+01 -.645E+00 0.585E+00 0.991E+00 0.688E+00 -.600E+00 -.606E-02 -.287E-01 0.264E-02 0.139E-02 0.118E-02 0.669E-02
0.168E+01 -.380E+00 0.122E+01 -.168E+01 0.325E+00 -.120E+01 0.760E-02 0.342E-03 -.577E-02 0.120E-02 -.278E-02 0.420E-03
0.137E+01 -.161E+01 -.314E+01 -.143E+01 0.157E+01 0.307E+01 0.294E-01 0.368E-01 0.103E-01 -.336E-02 -.373E-02 -.194E-03
0.280E+01 0.517E+00 -.229E+01 -.274E+01 -.508E+00 0.221E+01 -.291E-01 -.376E-01 0.552E-02 -.773E-03 0.480E-02 -.677E-02
0.494E+01 0.165E+00 0.104E+01 -.488E+01 -.219E+00 -.941E+00 0.965E-02 0.352E-01 -.452E-01 0.162E-02 0.326E-03 0.472E-02
-.138E+01 0.613E+00 -.708E+00 0.146E+01 -.657E+00 0.793E+00 0.718E-02 0.866E-01 0.163E-01 0.432E-02 0.122E-02 0.502E-02
-.169E+01 -.152E+01 -.257E+01 0.164E+01 0.156E+01 0.254E+01 -.197E-01 -.453E-01 0.327E-01 0.276E-02 0.228E-02 0.293E-02
0.464E+01 -.880E+00 0.357E+01 -.462E+01 0.941E+00 -.355E+01 0.190E-01 -.352E-01 0.314E-01 0.323E-02 -.357E-02 -.563E-03
-.424E+01 0.158E+01 0.313E+01 0.427E+01 -.157E+01 -.309E+01 -.349E-01 -.377E-01 0.644E-02 -.231E-02 -.511E-02 -.139E-02
-----------------------------------------------------------------------------------------------
-.381E+00 -.232E+00 0.144E+01 -.222E-13 -.555E-14 0.178E-14 0.377E+00 0.197E+00 -.146E+01 0.198E-03 0.176E-01 0.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.38347 12.35044 6.15066 -0.016956 -0.027535 0.042332
14.49738 7.11320 9.79847 -0.004516 0.070278 0.066522
6.68270 5.36972 5.16758 -0.037210 -0.014326 0.016820
1.89207 3.40497 11.47096 -0.004826 -0.022216 -0.063564
4.34349 1.08553 5.29250 0.010912 0.017279 -0.049461
7.66957 2.86593 10.58996 0.059564 0.013003 0.048052
4.76619 -0.84222 11.75044 -0.046084 0.034895 -0.117992
10.13225 0.09013 6.67164 0.048383 -0.055805 -0.013432
0.02708 8.50408 3.78634 0.041444 -0.030355 0.008188
2.81253 5.43323 4.29775 -0.008261 0.006962 -0.003497
1.17444 7.52955 3.47278 0.038713 -0.007209 -0.017484
8.03943 7.87171 1.73834 -0.046660 0.035336 -0.014306
5.70670 1.67135 4.86263 -0.073105 -0.003416 0.007369
11.94321 12.34835 11.61953 0.044688 -0.077194 0.024373
1.77146 8.47290 0.30676 -0.036340 0.154091 0.029052
4.58227 8.72949 4.04874 -0.046489 0.024697 -0.025040
3.68819 7.33453 8.35616 0.004339 -0.006155 0.030183
10.47822 8.91931 10.55083 0.001560 -0.016062 -0.011437
14.29853 4.29387 5.34802 0.000296 -0.020821 -0.015808
13.11592 2.80589 8.61805 -0.060344 -0.024208 -0.047261
10.54987 5.00388 6.12817 -0.018823 0.016114 -0.006117
11.90258 3.16998 2.39980 0.008069 -0.056891 0.011953
-0.08790 10.97885 9.77272 -0.024892 -0.002347 -0.066109
11.33924 5.18484 10.77002 0.034018 -0.022548 -0.084776
12.38225 8.21073 6.94027 0.072306 -0.017830 0.056103
6.91350 9.83271 8.27457 0.094060 0.043709 0.106582
7.76814 6.76386 8.92869 -0.064076 0.000061 0.003837
12.66936 -0.78007 3.08658 0.038991 0.022994 0.047210
8.03724 1.77216 3.07797 -0.008763 -0.034501 0.037708
-----------------------------------------------------------------------------------
total drift: -0.003363 -0.018046 -0.003955
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.2477091219 eV
energy without entropy= -20.6785976526 energy(sigma->0) = -21.05800530
d Force =-0.1071472E+00[-0.103E+00,-0.112E+00] d Energy =-0.1074116E+00 0.264E-03
d Force = 0.2391672E+01[ 0.231E+01, 0.248E+01] d Ewald = 0.2392363E+01-0.691E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.822E-02 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 147.2317
eigenvalue spectrum of G is808.7306482.4254266.8858 95.0273 77.5800 38.9154 38.9154 25.0851 25.0851 17.1103
17.1103 10.5706 10.5706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.5055950E-01 (-0.6594798E+00)
number of electron 63.9999980 magnetization
augmentation part -0.5646572 magnetization
free energy = -0.211971497532E+02 energy without entropy= -0.206245954717E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.2094142E+00 (-0.6557055E-01)
number of electron 63.9999985 magnetization
augmentation part -0.1704892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0284
0.0284
free energy = -0.214065639985E+02 energy without entropy= -0.210168027405E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) : 0.1871991E+00 (-0.6152201E-01)
number of electron 63.9999975 magnetization
augmentation part -0.5065426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0416
0.0626 0.0207
free energy = -0.212193649155E+02 energy without entropy= -0.206882333812E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.1188681E-01 (-0.2034580E-01)
number of electron 63.9999981 magnetization
augmentation part -0.6815766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0672
0.1573 0.0263 0.0179
free energy = -0.212312517239E+02 energy without entropy= -0.206373998267E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.1321276E-01 (-0.1301785E-01)
number of electron 63.9999983 magnetization
augmentation part -0.5631108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0693
0.2039 0.0331 0.0230 0.0174
free energy = -0.212180389594E+02 energy without entropy= -0.206597312042E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) : 0.2769662E-02 (-0.5223231E-02)
number of electron 63.9999979 magnetization
augmentation part -0.5300808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1177
0.4311 0.0913 0.0297 0.0170 0.0195
free energy = -0.212152692975E+02 energy without entropy= -0.206454374640E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4871086E-03 (-0.4812867E-02)
number of electron 63.9999980 magnetization
augmentation part -0.5601976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1359
0.5627 0.1196 0.0672 0.0293 0.0193 0.0170
free energy = -0.212157564061E+02 energy without entropy= -0.206498957821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9098621E-02 (-0.6220517E-02)
number of electron 63.9999976 magnetization
augmentation part -0.5309154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1334
0.6298 0.1428 0.0754 0.0295 0.0170 0.0199 0.0196
free energy = -0.212248550266E+02 energy without entropy= -0.206801473047E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 9) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1762623E-01 (-0.3631468E-02)
number of electron 63.9999980 magnetization
augmentation part -0.5505643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1419
0.5681 0.2743 0.1320 0.0743 0.0294 0.0170 0.0193 0.0203
free energy = -0.212072287924E+02 energy without entropy= -0.206382600496E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.4125952E-02 (-0.6419010E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5469439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2132
0.7544 0.7544 0.1376 0.1133 0.0735 0.0294 0.0170 0.0194 0.0203
free energy = -0.212113547449E+02 energy without entropy= -0.206449887421E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4351432E-03 (-0.3464949E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5477033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2734
1.0880 1.0880 0.1607 0.1429 0.0950 0.0732 0.0294 0.0170 0.0194 0.0203
free energy = -0.212117898881E+02 energy without entropy= -0.206418120416E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 12) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) : 0.4575765E-03 (-0.1977079E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5494816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2985
1.3193 1.1867 0.2435 0.1594 0.1241 0.0912 0.0732 0.0294 0.0170 0.0194
0.0203
free energy = -0.212113323116E+02 energy without entropy= -0.206420499299E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 13) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.1654231E-03 (-0.1326869E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5521916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3071
1.7079 1.0322 0.3115 0.1726 0.1274 0.0948 0.0733 0.0794 0.0294 0.0170
0.0194 0.0203
free energy = -0.212114977347E+02 energy without entropy= -0.206420794896E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1403623E-03 (-0.8662759E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5527158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3040
1.8070 1.0087 0.2730 0.2730 0.1319 0.1319 0.0939 0.0294 0.0170 0.0194
0.0203 0.0734 0.0725
free energy = -0.212113573724E+02 energy without entropy= -0.206419025594E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2928192E-04 (-0.3612930E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5536354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3371
2.0051 0.9443 0.5133 0.5133 0.1574 0.1348 0.1279 0.0294 0.0170 0.0194
0.0203 0.0924 0.0732 0.0710
free energy = -0.212113866544E+02 energy without entropy= -0.206409286918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5362055E-04 (-0.3600414E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5518078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3445
2.1559 0.8337 0.8337 0.4696 0.1552 0.1552 0.1295 0.0294 0.0170 0.0194
0.0203 0.1124 0.0927 0.0732 0.0707
free energy = -0.212114402749E+02 energy without entropy= -0.206424004755E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 17) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) : 0.3681450E-04 (-0.3014492E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5527040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3487
2.2670 0.8812 0.8812 0.4776 0.2407 0.1632 0.1373 0.1233 0.0294 0.0170
0.0194 0.0203 0.0938 0.0841 0.0733 0.0706
free energy = -0.212114034604E+02 energy without entropy= -0.206414417108E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.3423632E-05 (-0.1146900E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5515404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3547
2.3486 0.9149 0.9149 0.5116 0.3665 0.1569 0.1569 0.1356 0.0294 0.0170
0.0194 0.0203 0.1183 0.0931 0.0733 0.0705 0.0825
free energy = -0.212114000368E+02 energy without entropy= -0.206421955109E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 19) ---------------------------------------
eigenvalue-minimisations : 266
total energy-change (2. order) : 0.3772785E-05 (-0.2676457E-05)
number of electron 63.9999980 magnetization
augmentation part -0.5515404 magnetization
free energy = -0.212113962640E+02 energy without entropy= -0.206417950289E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8070 2 -74.0144 3 -73.9850 4 -96.2031 5 -95.6931
6 -96.1167 7 -96.1023 8 -96.3427 9 -95.7077 10 -78.8827
11 -40.8065 12 -40.5206 13 -41.0699 14 -40.5917 15 -40.2470
16 -40.4636 17 -40.5883 18 -40.7104 19 -40.7415 20 -40.5921
21 -40.6771 22 -40.6192 23 -40.6660 24 -40.6607 25 -40.5039
26 -40.2618 27 -40.6477 28 -40.3730 29 -40.1313
E-fermi : -4.7863 XC(G=0): -3.4198 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6348 2.00000
2 -16.2725 2.00000
3 -16.2639 2.00000
4 -16.2183 2.00000
5 -12.5832 2.00000
6 -12.4034 2.00000
7 -11.7286 2.00000
8 -11.7214 2.00000
9 -11.6597 2.00000
10 -11.5968 2.00000
11 -7.2436 2.00000
12 -7.0445 2.00000
13 -5.2975 2.00180
14 -5.2365 2.00654
15 -5.2051 2.01165
16 -5.0912 2.05310
17 -5.0837 2.05644
18 -5.0541 2.06748
19 -5.0339 2.07086
20 -5.0112 2.06740
21 -4.9534 1.99729
22 -4.9403 1.96414
23 -4.9236 1.91025
24 -4.8866 1.74172
25 -4.8858 1.73745
26 -4.8694 1.64060
27 -4.8577 1.56357
28 -4.8457 1.47928
29 -4.8171 1.25754
30 -4.8107 1.20504
31 -4.8053 1.16048
32 -4.7992 1.10931
33 -4.7806 0.95211
34 -4.7632 0.80591
35 -4.7603 0.78243
36 -4.7481 0.68332
37 -4.7237 0.49782
38 -4.7053 0.37293
39 -4.6930 0.29776
40 -4.6850 0.25295
41 -4.6689 0.17210
42 -4.6613 0.13819
43 -4.6485 0.08821
44 -4.6308 0.03200
45 -4.6193 0.00320
46 -4.6016 -0.03045
47 -4.5816 -0.05477
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6347 2.00000
2 -16.2725 2.00000
3 -16.2639 2.00000
4 -16.2183 2.00000
5 -12.5832 2.00000
6 -12.4034 2.00000
7 -11.7286 2.00000
8 -11.7213 2.00000
9 -11.6597 2.00000
10 -11.5968 2.00000
11 -7.2436 2.00000
12 -7.0444 2.00000
13 -5.3200 2.00105
14 -5.2528 2.00474
15 -5.1435 2.02994
16 -5.1380 2.03215
17 -5.0922 2.05261
18 -5.0448 2.06963
19 -5.0305 2.07091
20 -4.9741 2.03526
21 -4.9468 1.98151
22 -4.9321 1.93925
23 -4.9229 1.90754
24 -4.9068 1.84252
25 -4.8752 1.67631
26 -4.8679 1.63128
27 -4.8486 1.49998
28 -4.8373 1.41660
29 -4.8251 1.32205
30 -4.8080 1.18298
31 -4.8060 1.16574
32 -4.7899 1.03050
33 -4.7748 0.90320
34 -4.7564 0.75013
35 -4.7541 0.73124
36 -4.7395 0.61604
37 -4.7373 0.59892
38 -4.7252 0.50883
39 -4.7112 0.41152
40 -4.7009 0.34531
41 -4.6718 0.18557
42 -4.6660 0.15853
43 -4.6320 0.03528
44 -4.6212 0.00743
45 -4.6167 -0.00257
46 -4.6032 -0.02789
47 -4.5844 -0.05218
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6347 2.00000
2 -16.2725 2.00000
3 -16.2639 2.00000
4 -16.2183 2.00000
5 -12.5832 2.00000
6 -12.4034 2.00000
7 -11.7286 2.00000
8 -11.7214 2.00000
9 -11.6598 2.00000
10 -11.5968 2.00000
11 -7.2436 2.00000
12 -7.0444 2.00000
13 -5.2949 2.00190
14 -5.2255 2.00807
15 -5.1777 2.01832
16 -5.1626 2.02301
17 -5.0862 2.05536
18 -5.0604 2.06559
19 -5.0350 2.07081
20 -4.9821 2.04563
21 -4.9609 2.01295
22 -4.9377 1.95644
23 -4.9063 1.83994
24 -4.8871 1.74491
25 -4.8839 1.72688
26 -4.8662 1.61990
27 -4.8590 1.57284
28 -4.8351 1.39961
29 -4.8251 1.32201
30 -4.8132 1.22585
31 -4.7988 1.10563
32 -4.7868 1.00457
33 -4.7760 0.91312
34 -4.7632 0.80577
35 -4.7497 0.69647
36 -4.7321 0.55933
37 -4.7271 0.52283
38 -4.7210 0.47912
39 -4.7119 0.41633
40 -4.6834 0.24402
41 -4.6756 0.20378
42 -4.6615 0.13897
43 -4.6360 0.04685
44 -4.6256 0.01812
45 -4.6219 0.00914
46 -4.6196 0.00376
47 -4.5739 -0.06081
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6346 2.00000
2 -16.2724 2.00000
3 -16.2639 2.00000
4 -16.2182 2.00000
5 -12.5832 2.00000
6 -12.4034 2.00000
7 -11.7286 2.00000
8 -11.7213 2.00000
9 -11.6598 2.00000
10 -11.5968 2.00000
11 -7.2436 2.00000
12 -7.0444 2.00000
13 -5.3066 2.00145
14 -5.2550 2.00452
15 -5.1865 2.01593
16 -5.1312 2.03499
17 -5.0646 2.06414
18 -5.0501 2.06852
19 -5.0291 2.07088
20 -4.9879 2.05186
21 -4.9589 2.00891
22 -4.9302 1.93317
23 -4.9083 1.84909
24 -4.8861 1.73929
25 -4.8686 1.63570
26 -4.8624 1.59569
27 -4.8498 1.50874
28 -4.8301 1.36117
29 -4.8226 1.30206
30 -4.8098 1.19769
31 -4.8044 1.15228
32 -4.7823 0.96644
33 -4.7809 0.95451
34 -4.7676 0.84232
35 -4.7634 0.80770
36 -4.7432 0.64491
37 -4.7335 0.56979
38 -4.7194 0.46779
39 -4.7107 0.40831
40 -4.7041 0.36556
41 -4.6815 0.23393
42 -4.6592 0.12931
43 -4.6489 0.08974
44 -4.6346 0.04261
45 -4.6273 0.02245
46 -4.5842 -0.05232
47 -4.5693 -0.06368
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.696 -0.322 -0.010 -0.008 0.017 0.001 0.002 -0.003
-0.322 0.041 0.009 0.004 -0.010 -0.000 -0.000 0.000
-0.010 0.009 1.016 0.027 0.014 -0.001 -0.001 -0.000
-0.008 0.004 0.027 1.001 -0.008 -0.001 -0.002 0.001
0.017 -0.010 0.014 -0.008 1.028 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -242.40746 -182.07944 -342.88932 -37.95547 -13.23984 1.74272
Hartree 325.26074 395.68775 261.75298 -27.29876 -12.48121 10.92485
E(xc) -193.32783 -193.23744 -193.36976 0.01505 -0.06902 -0.02903
Local -717.79624 -846.96221 -540.57018 69.09135 26.24898 -4.36540
n-local 173.48459 168.02389 163.69688 -1.59047 0.10787 -3.78803
augment -34.83878 -33.61318 -32.37535 0.33908 0.02155 0.99558
Kinetic 667.93284 668.66123 664.28797 -2.95454 0.75627 -4.87763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2228530 -18.0501086 -13.9975074 -0.3537541 1.3445935 0.6030633
in kB -12.0332812 -13.3886457 -10.3826338 -0.2623967 0.9973505 0.4473214
external PRESSURE = -11.9348536 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+02 -.117E+01 -.401E+01 -.112E+02 0.141E+01 0.406E+01 0.104E+00 -.263E+00 -.431E-02 -.347E-02 -.312E-02 -.109E-01
0.101E+02 -.847E+00 -.416E+01 -.102E+02 0.933E+00 0.396E+01 0.104E+00 -.290E-01 0.264E+00 -.169E-01 0.161E-02 0.163E-02
-.291E+02 -.836E+01 -.764E+00 0.291E+02 0.868E+01 0.624E+00 0.346E-01 -.331E+00 0.158E+00 0.113E-02 -.428E-02 -.118E-02
0.109E+01 0.501E+01 0.138E+01 -.130E+01 -.479E+01 -.112E+01 0.212E+00 -.252E+00 -.327E+00 -.136E-02 -.354E-02 0.535E-02
0.488E+01 0.167E+02 -.596E+01 -.766E+01 -.184E+02 0.755E+01 0.278E+01 0.175E+01 -.162E+01 0.831E-03 -.353E-02 0.506E-03
-.682E+01 -.194E+01 -.478E+01 0.695E+01 0.189E+01 0.460E+01 -.743E-01 0.671E-01 0.226E+00 0.264E-02 -.511E-02 -.223E-02
-.710E+01 0.397E+01 0.133E+01 0.732E+01 -.428E+01 -.101E+01 -.286E+00 0.373E+00 -.431E+00 0.629E-02 -.432E-02 0.716E-02
0.228E+01 0.340E+01 0.675E+00 -.227E+01 -.327E+01 -.687E+00 0.229E-01 -.192E+00 0.155E-01 0.146E-02 0.236E-03 0.317E-02
0.306E+02 -.162E+02 0.416E+01 -.332E+02 0.179E+02 -.315E+01 0.267E+01 -.174E+01 -.998E+00 -.207E-02 0.953E-02 -.557E-02
0.205E+01 0.711E+01 0.406E+01 -.172E+01 -.684E+01 -.382E+01 -.340E+00 -.257E+00 -.250E+00 0.524E-02 0.202E-03 -.113E-03
-.786E+01 0.631E+01 0.710E+01 0.101E+02 -.825E+01 -.766E+01 -.226E+01 0.195E+01 0.546E+00 -.114E-02 0.198E-02 -.848E-03
-.295E+01 -.111E+01 0.156E+01 0.291E+01 0.111E+01 -.155E+01 -.164E-01 0.237E-01 -.186E-01 0.139E-02 0.274E-02 -.265E-02
-.191E+02 -.344E+01 0.583E+01 0.215E+02 0.458E+01 -.670E+01 -.255E+01 -.114E+01 0.862E+00 0.108E-02 -.170E-02 0.883E-04
0.160E+01 0.126E+00 -.129E+01 -.153E+01 -.207E+00 0.133E+01 -.173E-01 0.754E-02 -.172E-01 -.933E-03 -.279E-02 0.525E-03
-.159E+01 -.155E+01 0.141E+01 0.154E+01 0.166E+01 -.144E+01 0.988E-02 0.455E-01 0.600E-01 -.612E-03 0.221E-02 0.189E-02
-.478E+01 -.442E+01 0.119E+01 0.476E+01 0.434E+01 -.120E+01 -.248E-01 0.104E+00 -.212E-01 -.358E-03 0.143E-02 -.111E-02
-.239E+01 -.136E+01 -.302E+01 0.240E+01 0.135E+01 0.301E+01 0.835E-03 0.131E-02 0.392E-01 0.979E-03 0.469E-03 0.778E-04
0.199E+01 -.606E+00 -.212E+01 -.197E+01 0.560E+00 0.211E+01 -.185E-01 0.265E-01 -.602E-02 -.247E-03 0.115E-02 0.129E-02
0.594E+01 0.571E+00 0.229E+00 -.593E+01 -.614E+00 -.218E+00 -.149E-01 0.206E-01 -.212E-01 -.113E-03 -.203E-02 -.121E-02
0.269E+01 -.132E+00 -.198E+01 -.272E+01 0.135E+00 0.193E+01 -.177E-01 -.273E-01 0.606E-02 -.228E-02 -.174E-02 0.344E-04
-.106E+01 -.663E+00 0.570E+00 0.104E+01 0.704E+00 -.583E+00 -.648E-02 -.297E-01 0.269E-02 0.243E-03 -.821E-03 0.631E-03
0.166E+01 -.365E+00 0.122E+01 -.166E+01 0.310E+00 -.121E+01 0.785E-02 -.751E-04 -.561E-02 0.146E-03 -.155E-02 -.676E-03
0.138E+01 -.152E+01 -.314E+01 -.143E+01 0.149E+01 0.307E+01 0.296E-01 0.373E-01 0.112E-01 -.218E-02 0.596E-04 0.197E-03
0.282E+01 0.519E+00 -.232E+01 -.274E+01 -.497E+00 0.223E+01 -.273E-01 -.358E-01 0.511E-02 -.685E-03 0.186E-02 0.422E-03
0.492E+01 0.161E+00 0.991E+00 -.485E+01 -.211E+00 -.896E+00 0.106E-01 0.356E-01 -.459E-01 -.112E-02 0.159E-02 0.130E-02
-.135E+01 0.664E+00 -.794E+00 0.144E+01 -.695E+00 0.866E+00 0.969E-02 0.884E-01 0.138E-01 0.179E-02 0.854E-03 0.244E-02
-.169E+01 -.159E+01 -.259E+01 0.164E+01 0.161E+01 0.256E+01 -.201E-01 -.480E-01 0.333E-01 0.185E-02 0.315E-02 0.175E-02
0.466E+01 -.911E+00 0.354E+01 -.464E+01 0.965E+00 -.353E+01 0.211E-01 -.355E-01 0.300E-01 0.733E-03 0.408E-03 -.751E-03
-.426E+01 0.157E+01 0.316E+01 0.428E+01 -.156E+01 -.312E+01 -.348E-01 -.385E-01 0.758E-02 0.302E-03 -.231E-02 0.252E-03
-----------------------------------------------------------------------------------------------
-.305E+00 -.138E+00 0.148E+01 -.355E-14 0.444E-15 0.311E-14 0.316E+00 0.126E+00 -.148E+01 -.732E-02 -.736E-02 0.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.38685 12.35315 6.14227 -0.014829 -0.028325 0.035579
14.49689 7.09340 9.77981 -0.010278 0.059875 0.069585
6.69595 5.37563 5.16049 -0.031506 -0.013445 0.016533
1.90331 3.38980 11.48383 0.006823 -0.035386 -0.062807
4.35468 1.07639 5.31159 -0.003336 -0.002216 -0.034600
7.64047 2.85707 10.56353 0.051460 0.009871 0.039849
4.76934 -0.83916 11.79050 -0.056381 0.056601 -0.106541
10.12309 0.10470 6.69422 0.031583 -0.057806 0.006212
0.01716 8.51580 3.77864 0.052269 -0.044189 0.006446
2.81806 5.43659 4.30082 -0.004935 0.012909 -0.004328
1.16389 7.53268 3.47971 0.019262 0.008543 -0.010306
8.05021 7.86194 1.74486 -0.046868 0.033628 -0.011851
5.70698 1.66703 4.85944 -0.058607 0.004112 -0.007052
11.92944 12.36999 11.60641 0.044043 -0.075684 0.021697
1.78276 8.44584 0.30308 -0.037963 0.156485 0.032798
4.59250 8.72588 4.05387 -0.045320 0.026357 -0.027223
3.68990 7.33815 8.34677 0.005676 -0.004721 0.027238
10.47660 8.92533 10.55192 -0.000342 -0.017183 -0.012035
14.29406 4.29571 5.35743 -0.005245 -0.024258 -0.011481
13.13429 2.80450 8.62795 -0.055003 -0.025791 -0.047672
10.54960 4.99063 6.12197 -0.024157 0.010689 -0.010031
11.89635 3.18283 2.39847 0.004773 -0.055834 0.010606
-0.08656 10.98409 9.77691 -0.023105 0.005307 -0.065086
11.33378 5.19061 10.78742 0.044306 -0.011206 -0.083439
12.37378 8.22693 6.92440 0.075714 -0.012386 0.050591
6.90131 9.83318 8.24619 0.106371 0.058282 0.088718
7.77754 6.75176 8.93015 -0.063755 -0.019675 0.006737
12.66123 -0.78183 3.07412 0.047066 0.020062 0.037886
8.04592 1.78030 3.08018 -0.007714 -0.034616 0.043978
-----------------------------------------------------------------------------------
total drift: 0.003850 -0.019490 -0.000696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.2113962640 eV
energy without entropy= -20.6417950289 energy(sigma->0) = -21.02152919
d Force =-0.3621592E-01[-0.343E-01,-0.381E-01] d Energy =-0.3631286E-01 0.969E-04
d Force = 0.6686368E+00[ 0.657E+00, 0.680E+00] d Ewald = 0.6686560E+00-0.192E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.795E-02 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 190.8176
eigenvalue spectrum of G is996.6082675.0661510.5368138.2547138.2547 45.5773 35.5947 35.5947 14.3861 14.3861
10.5671 11.3100 22.6547 22.6547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.4149675E-02 (-0.3784682E-01)
number of electron 63.9999981 magnetization
augmentation part -0.5546016 magnetization
free energy = -0.212072503616E+02 energy without entropy= -0.206368875480E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1639921E-01 (-0.5171076E-02)
number of electron 63.9999984 magnetization
augmentation part -0.4704176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0206
0.0206
free energy = -0.212236495721E+02 energy without entropy= -0.206898005451E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.1944650E-01 (-0.4683210E-02)
number of electron 63.9999981 magnetization
augmentation part -0.5386119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0574
0.0962 0.0187
free energy = -0.212042030728E+02 energy without entropy= -0.206407071737E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.5103462E-02 (-0.8583998E-03)
number of electron 63.9999982 magnetization
augmentation part -0.5897416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0722
0.1747 0.0239 0.0180
free energy = -0.212093065344E+02 energy without entropy= -0.206289683263E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 643
total energy-change (2. order) : 0.1114248E-02 (-0.6872889E-03)
number of electron 63.9999982 magnetization
augmentation part -0.5524134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0774
0.2298 0.0419 0.0180 0.0199
free energy = -0.212081922863E+02 energy without entropy= -0.206404657640E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.4322152E-03 (-0.3930611E-03)
number of electron 63.9999981 magnetization
augmentation part -0.5376965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1225
0.4541 0.0941 0.0285 0.0186 0.0170
free energy = -0.212086245015E+02 energy without entropy= -0.206396542399E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.4076515E-03 (-0.3274982E-03)
number of electron 63.9999982 magnetization
augmentation part -0.5540133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1268
0.5353 0.1093 0.0529 0.0277 0.0184 0.0171
free energy = -0.212082168500E+02 energy without entropy= -0.206393822054E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 8) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.6571588E-03 (-0.4151487E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5515820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1313
0.6176 0.1421 0.0758 0.0282 0.0170 0.0185 0.0200
free energy = -0.212088740088E+02 energy without entropy= -0.206429156411E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 9) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) : 0.1141145E-02 (-0.2477887E-03)
number of electron 63.9999982 magnetization
augmentation part -0.5519727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1395
0.5929 0.2420 0.1234 0.0740 0.0281 0.0170 0.0184 0.0200
free energy = -0.212077328643E+02 energy without entropy= -0.206381048277E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2754433E-03 (-0.4793433E-04)
number of electron 63.9999981 magnetization
augmentation part -0.5511222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1793
0.6044 0.6044 0.1432 0.1059 0.0727 0.0281 0.0170 0.0184 0.0199
free energy = -0.212080083075E+02 energy without entropy= -0.206388306733E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 11) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.3103486E-04 (-0.2675154E-04)
number of electron 63.9999982 magnetization
augmentation part -0.5510037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2228
0.8427 0.8427 0.1667 0.1287 0.0909 0.0724 0.0281 0.0170 0.0184 0.0199
free energy = -0.212080393424E+02 energy without entropy= -0.206388487524E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 12) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) : 0.2681054E-04 (-0.1773008E-04)
number of electron 63.9999981 magnetization
augmentation part -0.5518488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2621
1.0687 1.0687 0.2450 0.1498 0.1139 0.0807 0.0724 0.0281 0.0170 0.0184
0.0199
free energy = -0.212080125318E+02 energy without entropy= -0.206383785615E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 13) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.3090286E-06 (-0.8976964E-05)
number of electron 63.9999981 magnetization
augmentation part -0.5518488 magnetization
free energy = -0.212080122228E+02 energy without entropy= -0.206385310823E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8077 2 -74.0149 3 -73.9863 4 -96.2037 5 -95.6903
6 -96.1153 7 -96.1018 8 -96.3432 9 -95.7077 10 -78.8836
11 -40.8066 12 -40.5216 13 -41.0706 14 -40.5929 15 -40.2455
16 -40.4659 17 -40.5914 18 -40.7128 19 -40.7427 20 -40.5930
21 -40.6777 22 -40.6197 23 -40.6659 24 -40.6627 25 -40.5044
26 -40.2629 27 -40.6470 28 -40.3757 29 -40.1337
E-fermi : -4.7871 XC(G=0): -3.4198 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6356 2.00000
2 -16.2731 2.00000
3 -16.2648 2.00000
4 -16.2190 2.00000
5 -12.5832 2.00000
6 -12.4038 2.00000
7 -11.7290 2.00000
8 -11.7217 2.00000
9 -11.6593 2.00000
10 -11.5965 2.00000
11 -7.2427 2.00000
12 -7.0446 2.00000
13 -5.2976 2.00182
14 -5.2368 2.00661
15 -5.2051 2.01182
16 -5.0916 2.05325
17 -5.0836 2.05682
18 -5.0545 2.06757
19 -5.0346 2.07087
20 -5.0119 2.06736
21 -4.9540 1.99688
22 -4.9411 1.96406
23 -4.9244 1.91043
24 -4.8871 1.74021
25 -4.8863 1.73620
26 -4.8700 1.63976
27 -4.8587 1.56563
28 -4.8465 1.47948
29 -4.8179 1.25758
30 -4.8113 1.20317
31 -4.8061 1.16075
32 -4.7999 1.10872
33 -4.7812 0.95089
34 -4.7643 0.80840
35 -4.7609 0.78080
36 -4.7491 0.68511
37 -4.7246 0.49896
38 -4.7063 0.37474
39 -4.6940 0.29922
40 -4.6859 0.25347
41 -4.6694 0.17061
42 -4.6620 0.13778
43 -4.6496 0.08946
44 -4.6316 0.03197
45 -4.6197 0.00226
46 -4.6025 -0.03028
47 -4.5817 -0.05538
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6355 2.00000
2 -16.2731 2.00000
3 -16.2648 2.00000
4 -16.2190 2.00000
5 -12.5832 2.00000
6 -12.4038 2.00000
7 -11.7290 2.00000
8 -11.7216 2.00000
9 -11.6593 2.00000
10 -11.5966 2.00000
11 -7.2426 2.00000
12 -7.0445 2.00000
13 -5.3201 2.00107
14 -5.2531 2.00478
15 -5.1439 2.03008
16 -5.1379 2.03252
17 -5.0924 2.05289
18 -5.0457 2.06959
19 -5.0312 2.07091
20 -4.9744 2.03454
21 -4.9477 1.98167
22 -4.9323 1.93732
23 -4.9235 1.90714
24 -4.9074 1.84171
25 -4.8758 1.67553
26 -4.8688 1.63194
27 -4.8495 1.50094
28 -4.8380 1.41594
29 -4.8261 1.32385
30 -4.8084 1.17969
31 -4.8069 1.16733
32 -4.7906 1.02972
33 -4.7756 0.90347
34 -4.7570 0.74900
35 -4.7551 0.73324
36 -4.7404 0.61667
37 -4.7381 0.59899
38 -4.7262 0.51019
39 -4.7121 0.41224
40 -4.7016 0.34458
41 -4.6728 0.18678
42 -4.6667 0.15823
43 -4.6321 0.03347
44 -4.6221 0.00769
45 -4.6173 -0.00299
46 -4.6035 -0.02878
47 -4.5853 -0.05201
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6355 2.00000
2 -16.2731 2.00000
3 -16.2648 2.00000
4 -16.2190 2.00000
5 -12.5832 2.00000
6 -12.4038 2.00000
7 -11.7290 2.00000
8 -11.7217 2.00000
9 -11.6593 2.00000
10 -11.5965 2.00000
11 -7.2427 2.00000
12 -7.0445 2.00000
13 -5.2951 2.00193
14 -5.2256 2.00817
15 -5.1776 2.01856
16 -5.1632 2.02305
17 -5.0864 2.05560
18 -5.0610 2.06565
19 -5.0351 2.07084
20 -4.9827 2.04539
21 -4.9613 2.01211
22 -4.9384 1.95622
23 -4.9072 1.84052
24 -4.8879 1.74482
25 -4.8847 1.72685
26 -4.8667 1.61844
27 -4.8600 1.57447
28 -4.8357 1.39823
29 -4.8263 1.32540
30 -4.8140 1.22561
31 -4.7997 1.10712
32 -4.7876 1.00436
33 -4.7770 0.91461
34 -4.7639 0.80557
35 -4.7504 0.69526
36 -4.7330 0.56025
37 -4.7281 0.52422
38 -4.7219 0.47979
39 -4.7127 0.41626
40 -4.6841 0.24365
41 -4.6764 0.20406
42 -4.6621 0.13850
43 -4.6364 0.04581
44 -4.6266 0.01870
45 -4.6223 0.00814
46 -4.6204 0.00386
47 -4.5733 -0.06171
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6354 2.00000
2 -16.2731 2.00000
3 -16.2648 2.00000
4 -16.2189 2.00000
5 -12.5832 2.00000
6 -12.4038 2.00000
7 -11.7290 2.00000
8 -11.7217 2.00000
9 -11.6593 2.00000
10 -11.5966 2.00000
11 -7.2426 2.00000
12 -7.0444 2.00000
13 -5.3066 2.00148
14 -5.2553 2.00457
15 -5.1869 2.01603
16 -5.1314 2.03523
17 -5.0651 2.06426
18 -5.0507 2.06855
19 -5.0296 2.07087
20 -4.9885 2.05169
21 -4.9592 2.00793
22 -4.9307 1.93212
23 -4.9090 1.84887
24 -4.8870 1.73972
25 -4.8692 1.63437
26 -4.8628 1.59271
27 -4.8505 1.50840
28 -4.8310 1.36233
29 -4.8233 1.30143
30 -4.8106 1.19797
31 -4.8053 1.15381
32 -4.7832 0.96703
33 -4.7815 0.95331
34 -4.7687 0.84521
35 -4.7642 0.80807
36 -4.7440 0.64461
37 -4.7348 0.57375
38 -4.7204 0.46886
39 -4.7117 0.40981
40 -4.7050 0.36586
41 -4.6819 0.23197
42 -4.6597 0.12851
43 -4.6488 0.08648
44 -4.6347 0.04072
45 -4.6278 0.02182
46 -4.5852 -0.05208
47 -4.5703 -0.06354
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.696 -0.322 -0.010 -0.008 0.017 0.001 0.002 -0.003
-0.322 0.041 0.009 0.004 -0.011 -0.000 -0.000 0.000
-0.010 0.009 1.015 0.027 0.013 -0.001 -0.001 -0.000
-0.008 0.004 0.027 1.000 -0.008 -0.001 -0.002 0.001
0.017 -0.011 0.013 -0.008 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -242.44080 -182.04540 -342.91357 -37.90480 -13.33492 1.70861
Hartree 325.28512 395.75258 261.63078 -27.32967 -12.44475 10.92634
E(xc) -193.32596 -193.23722 -193.36884 0.01521 -0.06851 -0.02867
Local -717.72585 -847.09581 -540.38564 69.11089 26.40946 -4.32606
n-local 173.41622 168.00740 163.66808 -1.60139 0.06324 -3.81692
augment -34.82639 -33.61261 -32.37368 0.34099 0.03205 1.00210
Kinetic 667.92544 668.69851 664.27550 -2.98204 0.70568 -4.86696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2229202 -18.0632571 -13.9980885 -0.3508083 1.3622489 0.5984456
in kB -12.0333310 -13.3983986 -10.3830649 -0.2602116 1.0104464 0.4438963
external PRESSURE = -11.9382648 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+02 -.117E+01 -.404E+01 -.113E+02 0.139E+01 0.408E+01 0.112E+00 -.262E+00 -.139E-01 -.553E-02 0.113E-01 0.756E-02
0.101E+02 -.892E+00 -.418E+01 -.101E+02 0.982E+00 0.397E+01 0.982E-01 -.327E-01 0.264E+00 -.140E-01 -.130E-02 0.142E-01
-.291E+02 -.834E+01 -.732E+00 0.290E+02 0.867E+01 0.600E+00 0.368E-01 -.330E+00 0.159E+00 0.146E-01 -.145E-01 -.103E-01
0.111E+01 0.498E+01 0.139E+01 -.132E+01 -.476E+01 -.113E+01 0.216E+00 -.261E+00 -.332E+00 -.410E-02 -.681E-02 0.710E-02
0.485E+01 0.167E+02 -.606E+01 -.761E+01 -.184E+02 0.769E+01 0.275E+01 0.176E+01 -.165E+01 0.220E-02 0.429E-02 -.433E-02
-.685E+01 -.195E+01 -.482E+01 0.696E+01 0.190E+01 0.463E+01 -.688E-01 0.675E-01 0.226E+00 0.721E-02 -.263E-02 0.588E-02
-.710E+01 0.399E+01 0.139E+01 0.733E+01 -.432E+01 -.107E+01 -.302E+00 0.384E+00 -.434E+00 0.108E-01 0.698E-02 0.631E-02
0.221E+01 0.342E+01 0.668E+00 -.219E+01 -.330E+01 -.675E+00 0.321E-03 -.195E+00 0.126E-01 0.583E-03 0.141E-01 -.460E-03
0.306E+02 -.162E+02 0.420E+01 -.332E+02 0.179E+02 -.320E+01 0.267E+01 -.174E+01 -.978E+00 -.316E-02 -.706E-03 -.743E-02
0.207E+01 0.712E+01 0.407E+01 -.173E+01 -.683E+01 -.381E+01 -.335E+00 -.252E+00 -.251E+00 -.758E-02 -.251E-01 -.224E-01
-.786E+01 0.634E+01 0.706E+01 0.101E+02 -.829E+01 -.760E+01 -.226E+01 0.195E+01 0.540E+00 -.344E-03 -.147E-02 -.376E-02
-.295E+01 -.111E+01 0.157E+01 0.292E+01 0.112E+01 -.156E+01 -.164E-01 0.237E-01 -.185E-01 0.153E-04 -.281E-03 -.406E-03
-.190E+02 -.348E+01 0.592E+01 0.215E+02 0.463E+01 -.681E+01 -.254E+01 -.114E+01 0.874E+00 -.146E-02 -.164E-02 0.170E-02
0.159E+01 0.127E+00 -.129E+01 -.153E+01 -.216E+00 0.132E+01 -.174E-01 0.753E-02 -.172E-01 -.824E-03 0.546E-02 0.171E-02
-.158E+01 -.154E+01 0.145E+01 0.154E+01 0.165E+01 -.147E+01 0.959E-02 0.458E-01 0.606E-01 -.535E-03 0.124E-02 0.202E-02
-.478E+01 -.441E+01 0.120E+01 0.476E+01 0.433E+01 -.120E+01 -.247E-01 0.105E+00 -.214E-01 0.245E-02 0.209E-02 -.453E-02
-.239E+01 -.137E+01 -.304E+01 0.239E+01 0.136E+01 0.302E+01 0.926E-03 0.131E-02 0.393E-01 0.132E-02 -.489E-03 0.122E-02
0.198E+01 -.600E+00 -.212E+01 -.196E+01 0.557E+00 0.211E+01 -.186E-01 0.269E-01 -.598E-02 -.139E-02 -.565E-03 0.278E-02
0.593E+01 0.560E+00 0.237E+00 -.592E+01 -.604E+00 -.223E+00 -.151E-01 0.202E-01 -.210E-01 -.360E-02 -.328E-02 -.256E-02
0.269E+01 -.116E+00 -.198E+01 -.272E+01 0.118E+00 0.192E+01 -.174E-01 -.271E-01 0.615E-02 -.299E-02 -.588E-03 0.725E-03
-.108E+01 -.665E+00 0.567E+00 0.106E+01 0.707E+00 -.580E+00 -.653E-02 -.299E-01 0.275E-02 0.421E-03 -.292E-02 -.122E-02
0.166E+01 -.368E+00 0.122E+01 -.166E+01 0.310E+00 -.121E+01 0.790E-02 -.240E-03 -.559E-02 -.917E-03 0.385E-03 -.121E-02
0.138E+01 -.151E+01 -.312E+01 -.143E+01 0.148E+01 0.305E+01 0.295E-01 0.374E-01 0.116E-01 -.140E-02 0.281E-02 0.752E-03
0.283E+01 0.525E+00 -.232E+01 -.275E+01 -.494E+00 0.223E+01 -.269E-01 -.355E-01 0.495E-02 -.134E-02 -.526E-02 0.231E-02
0.492E+01 0.154E+00 0.979E+00 -.486E+01 -.202E+00 -.883E+00 0.113E-01 0.352E-01 -.463E-01 -.134E-02 -.154E-02 -.639E-03
-.133E+01 0.669E+00 -.817E+00 0.143E+01 -.702E+00 0.885E+00 0.107E-01 0.886E-01 0.131E-01 0.132E-02 0.339E-02 0.238E-02
-.169E+01 -.159E+01 -.260E+01 0.164E+01 0.162E+01 0.257E+01 -.203E-01 -.481E-01 0.332E-01 0.274E-02 -.326E-02 0.211E-02
0.468E+01 -.914E+00 0.354E+01 -.465E+01 0.965E+00 -.353E+01 0.214E-01 -.354E-01 0.298E-01 -.116E-02 0.420E-02 -.159E-02
-.426E+01 0.156E+01 0.317E+01 0.429E+01 -.156E+01 -.313E+01 -.346E-01 -.389E-01 0.833E-02 0.124E-02 0.879E-03 -.273E-02
-----------------------------------------------------------------------------------------------
-.259E+00 -.129E+00 0.152E+01 -.568E-13 0.200E-14 0.400E-14 0.268E+00 0.124E+00 -.151E+01 -.673E-02 -.153E-01 -.488E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.38846 12.35435 6.13620 -0.011641 -0.027308 0.031594
14.49663 7.08799 9.77807 -0.013448 0.056171 0.069118
6.69785 5.37692 5.15960 -0.030273 -0.012814 0.017032
1.90556 3.38659 11.48531 0.008624 -0.039707 -0.063654
4.35618 1.07349 5.31607 -0.009373 -0.010252 -0.026000
7.63668 2.85590 10.55889 0.050098 0.010498 0.035732
4.76794 -0.83624 11.79836 -0.062007 0.061720 -0.105900
10.11994 0.10699 6.69763 0.023403 -0.057619 0.005118
0.01650 8.51720 3.77651 0.050537 -0.042009 0.007525
2.81933 5.43746 4.30157 -0.003188 0.014564 -0.004488
1.16298 7.53293 3.48129 0.020993 0.006446 -0.008826
8.05097 7.86084 1.74617 -0.046789 0.033029 -0.010834
5.70472 1.66649 4.85725 -0.054321 0.007272 -0.012829
11.92583 12.37478 11.60695 0.044138 -0.075341 0.022114
1.78369 8.44484 0.30529 -0.037825 0.158165 0.036463
4.59377 8.72599 4.05374 -0.045026 0.027247 -0.027771
3.69018 7.33915 8.34555 0.005911 -0.004896 0.027594
10.47690 8.92767 10.55231 -0.000962 -0.015625 -0.011421
14.29159 4.29496 5.35897 -0.006901 -0.026048 -0.009805
13.13824 2.80506 8.62942 -0.053512 -0.024573 -0.047200
10.54854 4.98828 6.12030 -0.024813 0.010247 -0.010581
11.89540 3.18390 2.39800 0.004402 -0.056363 0.010293
-0.08818 10.98539 9.77843 -0.022636 0.006633 -0.062636
11.33329 5.19098 10.78879 0.046993 -0.009482 -0.083522
12.37696 8.22564 6.91842 0.078167 -0.013649 0.048797
6.90369 9.83285 8.24211 0.111355 0.059984 0.083525
7.77685 6.75039 8.92999 -0.064144 -0.020754 0.006129
12.66091 -0.78176 3.07290 0.048524 0.020186 0.036674
8.04798 1.77989 3.08284 -0.006286 -0.035721 0.047757
-----------------------------------------------------------------------------------
total drift: 0.002038 -0.020764 -0.003008
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.2080122228 eV
energy without entropy= -20.6385310823 energy(sigma->0) = -21.01818518
d Force =-0.3397179E-02[-0.324E-02,-0.355E-02] d Energy =-0.3384041E-02-0.131E-04
d Force = 0.2354983E-01[ 0.230E-01, 0.241E-01] d Ewald = 0.2354933E-01 0.507E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.797E-02 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 186.9880
eigenvalue spectrum of G is998.4835533.9496533.9496246.7136 72.6701 72.6701 25.0107 25.0107 28.7731 28.7731
15.0721 15.0721 10.8419 10.8419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.2021596E-01 (-0.3672862E+00)
number of electron 63.9999980 magnetization
augmentation part -0.5513229 magnetization
free energy = -0.211877965669E+02 energy without entropy= -0.206170037522E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2738756E-01 (-0.1168090E-01)
number of electron 63.9999982 magnetization
augmentation part -0.5600072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0244
0.0244
free energy = -0.212151841289E+02 energy without entropy= -0.206425022170E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.2246548E-01 (-0.9656020E-02)
number of electron 63.9999979 magnetization
augmentation part -0.5309998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1025
0.1877 0.0173
free energy = -0.211927186489E+02 energy without entropy= -0.206360133970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4378192E-02 (-0.3157414E-02)
number of electron 63.9999980 magnetization
augmentation part -0.6015878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1032
0.2581 0.0345 0.0171
free energy = -0.211970968410E+02 energy without entropy= -0.206148574056E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1740280E-02 (-0.2369741E-02)
number of electron 63.9999981 magnetization
augmentation part -0.5428723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1301
0.3978 0.0829 0.0171 0.0226
free energy = -0.211953565612E+02 energy without entropy= -0.206228249252E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.1347128E-02 (-0.2256252E-02)
number of electron 63.9999978 magnetization
augmentation part -0.4996497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1337
0.4941 0.1043 0.0327 0.0171 0.0205
free energy = -0.211967036897E+02 energy without entropy= -0.206411956734E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) : 0.2494290E-02 (-0.1595505E-02)
number of electron 63.9999980 magnetization
augmentation part -0.5674553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1490
0.6076 0.1498 0.0720 0.0277 0.0171 0.0198
free energy = -0.211942093992E+02 energy without entropy= -0.206233566191E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 8) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.1656593E-02 (-0.1261572E-02)
number of electron 63.9999979 magnetization
augmentation part -0.5841506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1374
0.6357 0.1653 0.0765 0.0284 0.0171 0.0204 0.0187
free energy = -0.211958659919E+02 energy without entropy= -0.206143491439E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 9) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) : 0.3506737E-02 (-0.8917827E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5476256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1508
0.5740 0.3338 0.1426 0.0735 0.0280 0.0201 0.0171 0.0178
free energy = -0.211923592551E+02 energy without entropy= -0.206226182746E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1110964E-02 (-0.1647512E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5499401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2216
0.7772 0.7772 0.1632 0.1211 0.0731 0.0280 0.0201 0.0171 0.0178
free energy = -0.211934702191E+02 energy without entropy= -0.206227246559E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 11) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.5175098E-04 (-0.9911420E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5515305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2784
1.0846 1.0846 0.1956 0.1545 0.1081 0.0732 0.0280 0.0201 0.0171 0.0178
free energy = -0.211935219701E+02 energy without entropy= -0.206225243318E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6470093E-04 (-0.7473828E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5526017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3089
1.5544 1.0312 0.2638 0.1673 0.1256 0.0989 0.0733 0.0280 0.0201 0.0171
0.0178
free energy = -0.211934572691E+02 energy without entropy= -0.206215147542E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.5312899E-04 (-0.4142354E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5514789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3363
1.9762 0.9557 0.3870 0.1981 0.1538 0.1153 0.0732 0.0938 0.0280 0.0201
0.0171 0.0178
free energy = -0.211934041401E+02 energy without entropy= -0.206229795844E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 14) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4262223E-04 (-0.2968482E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5526289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3370
2.1176 0.9318 0.4840 0.2195 0.1586 0.1241 0.1003 0.0733 0.0887 0.0280
0.0201 0.0171 0.0178
free energy = -0.211934467624E+02 energy without entropy= -0.206214790726E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 15) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.1855150E-04 (-0.2499290E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5511833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3285
2.1642 0.9167 0.5304 0.2376 0.1544 0.1544 0.1166 0.0280 0.0201 0.0171
0.0178 0.0939 0.0730 0.0744
free energy = -0.211934282109E+02 energy without entropy= -0.206224473420E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1762181E-04 (-0.1112701E-04)
number of electron 63.9999980 magnetization
augmentation part -0.5516057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3274
2.1865 0.8907 0.5667 0.3256 0.2014 0.1722 0.1357 0.0280 0.0201 0.0171
0.0178 0.1114 0.0926 0.0730 0.0728
free energy = -0.211934105891E+02 energy without entropy= -0.206223792573E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 17) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5737451E-05 (-0.4917139E-05)
number of electron 63.9999980 magnetization
augmentation part -0.5516057 magnetization
free energy = -0.211934163265E+02 energy without entropy= -0.206222855781E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8070 2 -74.0136 3 -73.9857 4 -96.2033 5 -95.6926
6 -96.1156 7 -96.1016 8 -96.3426 9 -95.7110 10 -78.8829
11 -40.8061 12 -40.5238 13 -41.0678 14 -40.5908 15 -40.2515
16 -40.4649 17 -40.5914 18 -40.7110 19 -40.7458 20 -40.5947
21 -40.6743 22 -40.6196 23 -40.6621 24 -40.6595 25 -40.4977
26 -40.2621 27 -40.6478 28 -40.3722 29 -40.1365
E-fermi : -4.7864 XC(G=0): -3.4201 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6349 2.00000
2 -16.2725 2.00000
3 -16.2642 2.00000
4 -16.2182 2.00000
5 -12.5813 2.00000
6 -12.4044 2.00000
7 -11.7283 2.00000
8 -11.7211 2.00000
9 -11.6588 2.00000
10 -11.5973 2.00000
11 -7.2425 2.00000
12 -7.0466 2.00000
13 -5.2967 2.00183
14 -5.2359 2.00663
15 -5.2027 2.01217
16 -5.0919 2.05283
17 -5.0832 2.05669
18 -5.0530 2.06779
19 -5.0319 2.07091
20 -5.0128 2.06793
21 -4.9531 1.99638
22 -4.9398 1.96234
23 -4.9239 1.91096
24 -4.8865 1.74101
25 -4.8859 1.73761
26 -4.8693 1.63923
27 -4.8583 1.56747
28 -4.8460 1.48085
29 -4.8173 1.25853
30 -4.8105 1.20294
31 -4.8052 1.15823
32 -4.7997 1.11245
33 -4.7804 0.94956
34 -4.7635 0.80811
35 -4.7603 0.78110
36 -4.7480 0.68180
37 -4.7240 0.49930
38 -4.7055 0.37388
39 -4.6929 0.29663
40 -4.6857 0.25607
41 -4.6701 0.17691
42 -4.6614 0.13837
43 -4.6491 0.09013
44 -4.6297 0.02879
45 -4.6192 0.00262
46 -4.6024 -0.02931
47 -4.5811 -0.05533
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6348 2.00000
2 -16.2725 2.00000
3 -16.2641 2.00000
4 -16.2182 2.00000
5 -12.5813 2.00000
6 -12.4043 2.00000
7 -11.7283 2.00000
8 -11.7210 2.00000
9 -11.6588 2.00000
10 -11.5974 2.00000
11 -7.2424 2.00000
12 -7.0465 2.00000
13 -5.3191 2.00108
14 -5.2517 2.00485
15 -5.1425 2.03038
16 -5.1371 2.03254
17 -5.0910 2.05322
18 -5.0447 2.06966
19 -5.0316 2.07092
20 -4.9737 2.03448
21 -4.9474 1.98272
22 -4.9313 1.93637
23 -4.9228 1.90708
24 -4.9071 1.84343
25 -4.8745 1.67146
26 -4.8680 1.63089
27 -4.8492 1.50360
28 -4.8370 1.41382
29 -4.8261 1.32891
30 -4.8070 1.17320
31 -4.8060 1.16537
32 -4.7899 1.03019
33 -4.7749 0.90269
34 -4.7565 0.75039
35 -4.7542 0.73171
36 -4.7391 0.61178
37 -4.7371 0.59642
38 -4.7251 0.50719
39 -4.7120 0.41650
40 -4.7010 0.34539
41 -4.6723 0.18760
42 -4.6662 0.15937
43 -4.6318 0.03450
44 -4.6207 0.00604
45 -4.6180 0.00005
46 -4.6028 -0.02876
47 -4.5852 -0.05145
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6348 2.00000
2 -16.2725 2.00000
3 -16.2641 2.00000
4 -16.2182 2.00000
5 -12.5813 2.00000
6 -12.4044 2.00000
7 -11.7283 2.00000
8 -11.7211 2.00000
9 -11.6588 2.00000
10 -11.5973 2.00000
11 -7.2425 2.00000
12 -7.0465 2.00000
13 -5.2938 2.00196
14 -5.2243 2.00826
15 -5.1774 2.01843
16 -5.1614 2.02343
17 -5.0855 2.05570
18 -5.0597 2.06585
19 -5.0361 2.07074
20 -4.9829 2.04646
21 -4.9597 2.01031
22 -4.9363 1.95206
23 -4.9058 1.83746
24 -4.8871 1.74393
25 -4.8838 1.72600
26 -4.8660 1.61800
27 -4.8586 1.56933
28 -4.8350 1.39848
29 -4.8255 1.32434
30 -4.8135 1.22696
31 -4.7994 1.11001
32 -4.7874 1.00841
33 -4.7764 0.91587
34 -4.7631 0.80457
35 -4.7501 0.69870
36 -4.7316 0.55531
37 -4.7271 0.52192
38 -4.7221 0.48597
39 -4.7123 0.41820
40 -4.6831 0.24223
41 -4.6757 0.20424
42 -4.6629 0.14471
43 -4.6369 0.04919
44 -4.6260 0.01888
45 -4.6226 0.01045
46 -4.6189 0.00189
47 -4.5730 -0.06152
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6347 2.00000
2 -16.2725 2.00000
3 -16.2641 2.00000
4 -16.2182 2.00000
5 -12.5813 2.00000
6 -12.4043 2.00000
7 -11.7283 2.00000
8 -11.7210 2.00000
9 -11.6588 2.00000
10 -11.5974 2.00000
11 -7.2424 2.00000
12 -7.0465 2.00000
13 -5.3057 2.00149
14 -5.2532 2.00470
15 -5.1863 2.01600
16 -5.1309 2.03514
17 -5.0656 2.06382
18 -5.0494 2.06871
19 -5.0283 2.07084
20 -4.9877 2.05163
21 -4.9593 2.00955
22 -4.9292 1.92929
23 -4.9082 1.84836
24 -4.8852 1.73354
25 -4.8686 1.63471
26 -4.8619 1.59157
27 -4.8499 1.50872
28 -4.8300 1.36002
29 -4.8229 1.30335
30 -4.8093 1.19224
31 -4.8041 1.14965
32 -4.7824 0.96626
33 -4.7806 0.95089
34 -4.7678 0.84326
35 -4.7631 0.80445
36 -4.7434 0.64577
37 -4.7346 0.57739
38 -4.7198 0.47004
39 -4.7118 0.41517
40 -4.7042 0.36546
41 -4.6818 0.23544
42 -4.6594 0.12970
43 -4.6493 0.09075
44 -4.6338 0.04028
45 -4.6278 0.02368
46 -4.5845 -0.05218
47 -4.5698 -0.06347
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.696 -0.322 -0.011 -0.009 0.017 0.001 0.002 -0.003
-0.322 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000
-0.011 0.009 1.016 0.028 0.014 -0.001 -0.001 -0.000
-0.009 0.005 0.028 1.001 -0.008 -0.001 -0.002 0.001
0.017 -0.011 0.014 -0.008 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -242.66981 -181.87641 -343.03472 -38.01836 -13.34889 1.38169
Hartree 324.96985 395.95745 261.73619 -27.34489 -12.49309 10.43474
E(xc) -193.32429 -193.23296 -193.36782 0.01343 -0.06892 -0.02770
Local -717.25076 -847.41509 -540.40644 69.33195 26.38502 -3.60451
n-local 173.50573 168.02644 163.71768 -1.63991 0.07862 -3.76884
augment -34.84036 -33.60747 -32.37524 0.35405 0.02824 0.99168
Kinetic 667.98840 668.66967 664.32060 -2.98914 0.77709 -4.82544
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1519454 -18.0090671 -13.9404566 -0.2928764 1.3580643 0.5816312
in kB -11.9806855 -13.3582033 -10.3403165 -0.2172407 1.0073425 0.4314243
external PRESSURE = -11.8930684 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+02 -.118E+01 -.399E+01 -.113E+02 0.142E+01 0.403E+01 0.109E+00 -.272E+00 -.670E-02 -.165E-01 0.255E-02 -.280E-02
0.101E+02 -.897E+00 -.432E+01 -.102E+02 0.975E+00 0.414E+01 0.116E+00 -.261E-01 0.273E+00 -.162E-01 0.569E-02 -.111E-01
-.290E+02 -.827E+01 -.617E+00 0.289E+02 0.859E+01 0.458E+00 0.445E-01 -.319E+00 0.156E+00 0.565E-02 -.420E-02 0.194E-01
0.109E+01 0.494E+01 0.120E+01 -.129E+01 -.471E+01 -.927E+00 0.222E+00 -.272E+00 -.340E+00 -.109E-01 -.150E-02 -.238E-02
0.476E+01 0.165E+02 -.587E+01 -.755E+01 -.183E+02 0.746E+01 0.280E+01 0.176E+01 -.163E+01 -.248E-02 -.115E-02 0.377E-02
-.684E+01 -.191E+01 -.489E+01 0.693E+01 0.184E+01 0.471E+01 -.534E-01 0.806E-01 0.221E+00 0.141E-01 0.989E-03 -.924E-02
-.715E+01 0.397E+01 0.133E+01 0.740E+01 -.429E+01 -.998E+00 -.316E+00 0.372E+00 -.438E+00 0.227E-02 -.417E-02 -.317E-02
0.229E+01 0.342E+01 0.653E+00 -.230E+01 -.330E+01 -.666E+00 0.332E-01 -.181E+00 0.151E-01 0.814E-02 0.785E-02 0.226E-02
0.306E+02 -.161E+02 0.446E+01 -.332E+02 0.178E+02 -.349E+01 0.269E+01 -.175E+01 -.946E+00 -.110E-01 0.306E-02 0.214E-02
0.201E+01 0.717E+01 0.416E+01 -.165E+01 -.690E+01 -.393E+01 -.356E+00 -.255E+00 -.244E+00 -.146E-01 -.422E-03 0.175E-01
-.788E+01 0.632E+01 0.700E+01 0.102E+02 -.825E+01 -.754E+01 -.226E+01 0.195E+01 0.525E+00 -.356E-02 0.153E-02 0.855E-03
-.294E+01 -.113E+01 0.158E+01 0.291E+01 0.113E+01 -.157E+01 -.163E-01 0.236E-01 -.185E-01 0.218E-02 0.135E-03 -.652E-03
-.191E+02 -.346E+01 0.586E+01 0.215E+02 0.459E+01 -.672E+01 -.254E+01 -.113E+01 0.861E+00 0.629E-03 0.744E-04 0.165E-02
0.161E+01 0.134E+00 -.129E+01 -.155E+01 -.218E+00 0.133E+01 -.166E-01 0.750E-02 -.167E-01 -.145E-03 0.169E-02 0.633E-03
-.160E+01 -.151E+01 0.137E+01 0.156E+01 0.162E+01 -.141E+01 0.996E-02 0.452E-01 0.587E-01 -.247E-02 0.281E-02 0.607E-03
-.476E+01 -.440E+01 0.121E+01 0.474E+01 0.432E+01 -.122E+01 -.241E-01 0.104E+00 -.214E-01 -.205E-02 0.119E-02 0.227E-02
-.241E+01 -.137E+01 -.306E+01 0.241E+01 0.137E+01 0.305E+01 0.111E-02 0.425E-03 0.393E-01 0.114E-02 0.788E-03 -.114E-02
0.196E+01 -.633E+00 -.213E+01 -.195E+01 0.580E+00 0.212E+01 -.189E-01 0.257E-01 -.612E-02 0.200E-02 0.117E-02 -.218E-02
0.596E+01 0.570E+00 0.258E+00 -.594E+01 -.615E+00 -.241E+00 -.149E-01 0.196E-01 -.198E-01 -.524E-02 -.158E-02 -.164E-02
0.272E+01 -.116E+00 -.201E+01 -.275E+01 0.118E+00 0.195E+01 -.175E-01 -.276E-01 0.507E-02 -.387E-02 -.568E-03 -.191E-02
-.107E+01 -.685E+00 0.575E+00 0.104E+01 0.719E+00 -.589E+00 -.693E-02 -.313E-01 0.299E-02 0.331E-02 -.194E-02 -.151E-03
0.164E+01 -.371E+00 0.123E+01 -.165E+01 0.314E+00 -.122E+01 0.768E-02 -.418E-03 -.554E-02 0.139E-02 -.465E-03 0.167E-02
0.139E+01 -.149E+01 -.318E+01 -.143E+01 0.146E+01 0.310E+01 0.301E-01 0.378E-01 0.115E-01 -.333E-02 -.212E-03 -.381E-03
0.277E+01 0.505E+00 -.234E+01 -.271E+01 -.477E+00 0.225E+01 -.284E-01 -.356E-01 0.492E-02 0.479E-03 -.259E-02 -.238E-03
0.494E+01 0.180E+00 0.958E+00 -.487E+01 -.219E+00 -.864E+00 0.106E-01 0.372E-01 -.459E-01 -.205E-03 -.148E-02 -.566E-03
-.138E+01 0.652E+00 -.816E+00 0.147E+01 -.682E+00 0.890E+00 0.930E-02 0.884E-01 0.141E-01 0.201E-02 -.110E-02 -.253E-04
-.168E+01 -.160E+01 -.259E+01 0.164E+01 0.162E+01 0.256E+01 -.201E-01 -.474E-01 0.332E-01 0.694E-03 -.842E-03 -.141E-02
0.468E+01 -.934E+00 0.354E+01 -.465E+01 0.985E+00 -.354E+01 0.221E-01 -.356E-01 0.291E-01 0.228E-03 0.317E-02 0.374E-03
-.420E+01 0.155E+01 0.314E+01 0.422E+01 -.155E+01 -.311E+01 -.345E-01 -.387E-01 0.731E-02 0.449E-02 0.908E-04 0.119E-02
-----------------------------------------------------------------------------------------------
-.341E+00 -.155E+00 0.147E+01 0.187E-13 -.289E-14 0.178E-14 0.386E+00 0.125E+00 -.148E+01 -.438E-01 0.106E-01 0.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.38790 12.34744 6.14574 -0.012164 -0.029582 0.035787
14.49983 7.08323 9.76308 -0.005072 0.058777 0.072958
6.69837 5.38404 5.15918 -0.025819 -0.008652 0.016035
1.90677 3.38043 11.47692 0.010045 -0.043453 -0.066466
4.35025 1.07382 5.31802 0.004753 -0.004021 -0.032576
7.63372 2.86321 10.55082 0.052497 0.016262 0.032833
4.76576 -0.84079 11.80262 -0.066452 0.056589 -0.105676
10.12368 0.11572 6.69870 0.034887 -0.051556 0.003649
0.00713 8.52349 3.77680 0.053147 -0.051330 0.022513
2.80901 5.43981 4.30772 -0.012074 0.012956 -0.002000
1.15632 7.53872 3.48761 0.012718 0.018350 -0.008054
8.05840 7.85277 1.75159 -0.046439 0.031788 -0.010250
5.70390 1.66298 4.86532 -0.068083 -0.000795 -0.004635
11.93608 12.37694 11.60374 0.046070 -0.073515 0.025905
1.79025 8.41993 0.29319 -0.036903 0.157944 0.026608
4.59964 8.72564 4.06364 -0.042562 0.026825 -0.026678
3.69325 7.32742 8.34633 0.005487 -0.005027 0.026075
10.47016 8.91814 10.54916 -0.003952 -0.025362 -0.014207
14.30092 4.29215 5.37280 -0.001694 -0.026997 -0.003895
13.14110 2.81294 8.61804 -0.051171 -0.025447 -0.056596
10.55007 4.97848 6.12458 -0.028158 0.002165 -0.010794
11.89377 3.18280 2.40274 0.000159 -0.057575 0.008637
-0.07373 10.98193 9.78003 -0.021068 0.009486 -0.066713
11.32555 5.19304 10.79746 0.036508 -0.009031 -0.081593
12.36750 8.25049 6.92122 0.077428 -0.002698 0.047965
6.88208 9.83643 8.23196 0.104791 0.058507 0.088371
7.78587 6.75968 8.92803 -0.062408 -0.019979 0.007753
12.65801 -0.78207 3.06679 0.050621 0.019140 0.031183
8.05784 1.79008 3.07313 -0.005092 -0.033768 0.043861
-----------------------------------------------------------------------------------
total drift: 0.001524 -0.020006 0.000527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.1934163265 eV
energy without entropy= -20.6222855781 energy(sigma->0) = -21.00303941
d Force =-0.1459873E-01[-0.138E-01,-0.154E-01] d Energy =-0.1459590E-01-0.283E-05
d Force = 0.1811560E+00[ 0.175E+00, 0.188E+00] d Ewald = 0.1811647E+00-0.872E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.809E-02 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 178.3793
eigenvalue spectrum of G is937.9324506.5870506.5870157.6015157.6015 72.2053 24.1011 24.1011 29.2551 26.6151
26.6151 8.7857 8.7857 10.5366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4532750E-02 (-0.4262401E+00)
number of electron 63.9999982 magnetization
augmentation part -0.5467044 magnetization
free energy = -0.211979433389E+02 energy without entropy= -0.206280519486E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.6910118E-01 (-0.1911015E-01)
number of electron 63.9999983 magnetization
augmentation part -0.6918100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0237
0.0237
free energy = -0.212670445159E+02 energy without entropy= -0.207138874489E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) : 0.6471706E-01 (-0.1791112E-01)
number of electron 63.9999983 magnetization
augmentation part -0.6020278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0441
0.0688 0.0194
free energy = -0.212023274590E+02 energy without entropy= -0.206143392030E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.9166262E-02 (-0.5547149E-02)
number of electron 63.9999982 magnetization
augmentation part -0.4650063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0994
0.2522 0.0286 0.0175
free energy = -0.212114937211E+02 energy without entropy= -0.206682070411E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.6151377E-02 (-0.3341569E-02)
number of electron 63.9999981 magnetization
augmentation part -0.5499129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1196
0.3661 0.0673 0.0274 0.0174
free energy = -0.212053423441E+02 energy without entropy= -0.206423492432E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.9885670E-02 (-0.4703396E-02)
number of electron 63.9999983 magnetization
augmentation part -0.6154582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1400
0.5336 0.1015 0.0279 0.0174 0.0199
free energy = -0.212152280141E+02 energy without entropy= -0.206252910027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1219372E-01 (-0.4198674E-02)
number of electron 63.9999983 magnetization
augmentation part -0.5478800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1415
0.6008 0.1209 0.0633 0.0279 0.0174 0.0189
free energy = -0.212030342897E+02 energy without entropy= -0.206307453306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 8) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.6589367E-02 (-0.1986573E-02)
number of electron 63.9999980 magnetization
augmentation part -0.5585673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1350
0.6354 0.1463 0.0794 0.0280 0.0204 0.0174 0.0183
free energy = -0.212096236565E+02 energy without entropy= -0.206389413997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 9) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6101205E-02 (-0.1652706E-02)
number of electron 63.9999982 magnetization
augmentation part -0.5502606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1414
0.6025 0.2467 0.1245 0.0740 0.0280 0.0199 0.0175 0.0177
free energy = -0.212035224516E+02 energy without entropy= -0.206346327502E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1310030E-02 (-0.2817993E-03)
number of electron 63.9999982 magnetization
augmentation part -0.5512348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1820
0.6165 0.6165 0.1470 0.1025 0.0728 0.0280 0.0199 0.0174 0.0177
free energy = -0.212048324818E+02 energy without entropy= -0.206339353658E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1416419E-03 (-0.1741327E-03)
number of electron 63.9999982 magnetization
augmentation part -0.5512329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2370
0.9152 0.9152 0.1684 0.1283 0.0875 0.0720 0.0280 0.0199 0.0174 0.0177
free energy = -0.212049741236E+02 energy without entropy= -0.206340726365E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2172060E-03 (-0.1191564E-03)
number of electron 63.9999982 magnetization
augmentation part -0.5505477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2787
1.1607 1.1607 0.2383 0.1567 0.1135 0.0802 0.0723 0.0280 0.0199 0.0174
0.0177
free energy = -0.212047569177E+02 energy without entropy= -0.206347587608E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1010471E-04 (-0.5963591E-04)
number of electron 63.9999982 magnetization
augmentation part -0.5514937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3005
1.6325 1.0140 0.3281 0.1679 0.1277 0.1009 0.0798 0.0719 0.0280 0.0199
0.0174 0.0177
free energy = -0.212047468130E+02 energy without entropy= -0.206338056071E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2421006E-05 (-0.3975780E-04)
number of electron 63.9999982 magnetization
augmentation part -0.5522843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3090
1.8871 0.9573 0.4053 0.1909 0.1471 0.1140 0.0862 0.0729 0.0729 0.0280
0.0199 0.0174 0.0177
free energy = -0.212047443920E+02 energy without entropy= -0.206334975448E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 15) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.2644227E-05 (-0.2757315E-04)
number of electron 63.9999982 magnetization
augmentation part -0.5520445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3167
2.0275 0.9254 0.5015 0.2622 0.1642 0.1342 0.1090 0.0280 0.0199 0.0174
0.0177 0.0823 0.0727 0.0712
free energy = -0.212047417477E+02 energy without entropy= -0.206339223033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 16) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1085213E-04 (-0.1356336E-04)
number of electron 63.9999982 magnetization
augmentation part -0.5521733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3206
2.0884 0.8888 0.5416 0.3950 0.1974 0.1588 0.1257 0.1055 0.0280 0.0199
0.0174 0.0177 0.0819 0.0725 0.0706
free energy = -0.212047308956E+02 energy without entropy= -0.206336090876E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 17) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4500894E-06 (-0.4828333E-05)
number of electron 63.9999982 magnetization
augmentation part -0.5521733 magnetization
free energy = -0.212047304455E+02 energy without entropy= -0.206338966504E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8070 2 -74.0122 3 -73.9847 4 -96.2043 5 -95.6920
6 -96.1161 7 -96.1039 8 -96.3439 9 -95.7102 10 -78.8829
11 -40.8042 12 -40.5212 13 -41.0670 14 -40.5942 15 -40.2441
16 -40.4619 17 -40.5897 18 -40.7111 19 -40.7461 20 -40.5970
21 -40.6775 22 -40.6180 23 -40.6614 24 -40.6648 25 -40.5009
26 -40.2663 27 -40.6479 28 -40.3723 29 -40.1350
E-fermi : -4.7867 XC(G=0): -3.4199 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6351 2.00000
2 -16.2719 2.00000
3 -16.2640 2.00000
4 -16.2185 2.00000
5 -12.5804 2.00000
6 -12.4023 2.00000
7 -11.7292 2.00000
8 -11.7215 2.00000
9 -11.6600 2.00000
10 -11.5981 2.00000
11 -7.2419 2.00000
12 -7.0450 2.00000
13 -5.2988 2.00176
14 -5.2383 2.00637
15 -5.2040 2.01197
16 -5.0915 2.05312
17 -5.0826 2.05712
18 -5.0532 2.06784
19 -5.0340 2.07087
20 -5.0124 2.06767
21 -4.9526 1.99458
22 -4.9394 1.96033
23 -4.9246 1.91241
24 -4.8865 1.73936
25 -4.8860 1.73678
26 -4.8695 1.63903
27 -4.8597 1.57500
28 -4.8461 1.47950
29 -4.8175 1.25758
30 -4.8112 1.20573
31 -4.8054 1.15801
32 -4.7994 1.10765
33 -4.7804 0.94722
34 -4.7643 0.81198
35 -4.7610 0.78456
36 -4.7484 0.68288
37 -4.7239 0.49680
38 -4.7058 0.37387
39 -4.6943 0.30317
40 -4.6853 0.25209
41 -4.6690 0.17063
42 -4.6615 0.13727
43 -4.6493 0.08951
44 -4.6319 0.03376
45 -4.6193 0.00225
46 -4.6022 -0.03011
47 -4.5821 -0.05468
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6350 2.00000
2 -16.2719 2.00000
3 -16.2640 2.00000
4 -16.2185 2.00000
5 -12.5804 2.00000
6 -12.4023 2.00000
7 -11.7292 2.00000
8 -11.7214 2.00000
9 -11.6600 2.00000
10 -11.5982 2.00000
11 -7.2418 2.00000
12 -7.0449 2.00000
13 -5.3211 2.00104
14 -5.2539 2.00466
15 -5.1429 2.03034
16 -5.1375 2.03250
17 -5.0918 2.05298
18 -5.0441 2.06982
19 -5.0325 2.07091
20 -4.9731 2.03315
21 -4.9483 1.98419
22 -4.9311 1.93485
23 -4.9238 1.90940
24 -4.9064 1.83885
25 -4.8752 1.67403
26 -4.8689 1.63511
27 -4.8492 1.50144
28 -4.8372 1.41309
29 -4.8266 1.33020
30 -4.8065 1.16721
31 -4.8062 1.16413
32 -4.7901 1.02887
33 -4.7753 0.90376
34 -4.7566 0.74890
35 -4.7548 0.73443
36 -4.7404 0.62012
37 -4.7375 0.59771
38 -4.7255 0.50828
39 -4.7116 0.41184
40 -4.7009 0.34270
41 -4.6733 0.19091
42 -4.6662 0.15807
43 -4.6324 0.03530
44 -4.6216 0.00751
45 -4.6172 -0.00242
46 -4.6030 -0.02882
47 -4.5855 -0.05148
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6350 2.00000
2 -16.2719 2.00000
3 -16.2640 2.00000
4 -16.2185 2.00000
5 -12.5804 2.00000
6 -12.4023 2.00000
7 -11.7292 2.00000
8 -11.7215 2.00000
9 -11.6600 2.00000
10 -11.5981 2.00000
11 -7.2419 2.00000
12 -7.0449 2.00000
13 -5.2963 2.00186
14 -5.2274 2.00785
15 -5.1770 2.01863
16 -5.1625 2.02318
17 -5.0849 2.05607
18 -5.0601 2.06581
19 -5.0358 2.07078
20 -4.9825 2.04564
21 -4.9598 2.00998
22 -4.9362 1.95075
23 -4.9062 1.83782
24 -4.8879 1.74713
25 -4.8842 1.72621
26 -4.8661 1.61709
27 -4.8603 1.57846
28 -4.8351 1.39684
29 -4.8258 1.32450
30 -4.8132 1.22250
31 -4.7998 1.11101
32 -4.7869 1.00168
33 -4.7763 0.91271
34 -4.7643 0.81181
35 -4.7509 0.70228
36 -4.7319 0.55524
37 -4.7279 0.52558
38 -4.7214 0.47922
39 -4.7130 0.42094
40 -4.6832 0.24091
41 -4.6760 0.20408
42 -4.6622 0.14038
43 -4.6362 0.04624
44 -4.6266 0.01963
45 -4.6223 0.00917
46 -4.6201 0.00396
47 -4.5737 -0.06121
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6349 2.00000
2 -16.2719 2.00000
3 -16.2640 2.00000
4 -16.2185 2.00000
5 -12.5804 2.00000
6 -12.4023 2.00000
7 -11.7291 2.00000
8 -11.7214 2.00000
9 -11.6600 2.00000
10 -11.5982 2.00000
11 -7.2418 2.00000
12 -7.0449 2.00000
13 -5.3083 2.00141
14 -5.2550 2.00456
15 -5.1872 2.01585
16 -5.1310 2.03524
17 -5.0654 2.06400
18 -5.0490 2.06885
19 -5.0292 2.07087
20 -4.9878 2.05138
21 -4.9592 2.00875
22 -4.9291 1.92818
23 -4.9086 1.84878
24 -4.8857 1.73463
25 -4.8695 1.63906
26 -4.8615 1.58704
27 -4.8500 1.50708
28 -4.8314 1.36786
29 -4.8231 1.30257
30 -4.8095 1.19173
31 -4.8050 1.15465
32 -4.7823 0.96300
33 -4.7814 0.95577
34 -4.7684 0.84650
35 -4.7633 0.80402
36 -4.7435 0.64370
37 -4.7344 0.57405
38 -4.7205 0.47224
39 -4.7119 0.41375
40 -4.7046 0.36634
41 -4.6815 0.23225
42 -4.6592 0.12797
43 -4.6485 0.08659
44 -4.6348 0.04229
45 -4.6275 0.02207
46 -4.5854 -0.05159
47 -4.5698 -0.06363
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.696 -0.322 -0.010 -0.008 0.017 0.001 0.002 -0.003
-0.322 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000
-0.010 0.009 1.015 0.027 0.014 -0.001 -0.001 -0.000
-0.008 0.005 0.027 1.002 -0.009 -0.001 -0.002 0.001
0.017 -0.011 0.014 -0.009 1.028 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -242.78785 -181.83102 -342.95438 -37.79627 -13.25987 1.38044
Hartree 325.11130 395.78976 261.44648 -27.15563 -12.43331 10.60777
E(xc) -193.32144 -193.23444 -193.37015 0.01455 -0.07038 -0.03000
Local -717.20719 -847.34493 -540.24934 68.83441 26.22914 -3.65991
n-local 173.43277 168.08646 163.73803 -1.60618 0.09483 -3.83995
augment -34.82428 -33.62458 -32.38199 0.34391 0.02519 1.00791
Kinetic 667.83381 668.62086 664.32329 -2.98050 0.77497 -4.82519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2935973 -18.0686082 -13.9787791 -0.3456940 1.3605612 0.6410676
in kB -12.0857557 -13.4023678 -10.3687421 -0.2564181 1.0091946 0.4755111
external PRESSURE = -11.9522885 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.113E+02 -.107E+01 -.404E+01 -.114E+02 0.131E+01 0.409E+01 0.127E+00 -.258E+00 -.201E-01 0.687E-02 -.599E-02 -.136E-02
0.100E+02 -.104E+01 -.414E+01 -.102E+02 0.116E+01 0.392E+01 0.876E-01 -.849E-01 0.286E+00 0.218E-01 -.236E-02 0.514E-02
-.289E+02 -.832E+01 -.656E+00 0.289E+02 0.863E+01 0.516E+00 0.570E-01 -.332E+00 0.162E+00 -.538E-02 0.967E-02 -.464E-02
0.104E+01 0.502E+01 0.134E+01 -.124E+01 -.482E+01 -.107E+01 0.208E+00 -.248E+00 -.337E+00 -.833E-03 0.679E-02 0.278E-02
0.470E+01 0.166E+02 -.599E+01 -.745E+01 -.183E+02 0.764E+01 0.277E+01 0.177E+01 -.167E+01 -.639E-02 -.632E-03 -.478E-03
-.684E+01 -.194E+01 -.485E+01 0.696E+01 0.188E+01 0.466E+01 -.676E-01 0.709E-01 0.218E+00 -.422E-02 0.668E-02 0.666E-02
-.709E+01 0.395E+01 0.135E+01 0.736E+01 -.425E+01 -.102E+01 -.323E+00 0.356E+00 -.431E+00 -.964E-02 -.563E-02 0.125E-03
0.216E+01 0.342E+01 0.691E+00 -.215E+01 -.327E+01 -.703E+00 0.148E-01 -.209E+00 0.324E-01 0.182E-02 0.853E-03 -.741E-02
0.306E+02 -.163E+02 0.416E+01 -.332E+02 0.180E+02 -.316E+01 0.268E+01 -.175E+01 -.988E+00 0.986E-02 -.356E-02 -.121E-02
0.184E+01 0.715E+01 0.401E+01 -.150E+01 -.691E+01 -.376E+01 -.364E+00 -.241E+00 -.253E+00 0.756E-02 0.113E-01 -.119E-02
-.779E+01 0.631E+01 0.711E+01 0.101E+02 -.825E+01 -.766E+01 -.225E+01 0.195E+01 0.543E+00 0.968E-03 0.104E-02 -.396E-04
-.294E+01 -.111E+01 0.156E+01 0.291E+01 0.112E+01 -.155E+01 -.165E-01 0.239E-01 -.188E-01 -.125E-02 -.163E-02 0.138E-02
-.190E+02 -.351E+01 0.595E+01 0.215E+02 0.465E+01 -.684E+01 -.253E+01 -.114E+01 0.875E+00 -.804E-05 0.128E-02 -.548E-04
0.160E+01 0.127E+00 -.131E+01 -.154E+01 -.215E+00 0.134E+01 -.169E-01 0.710E-02 -.175E-01 0.163E-02 0.366E-02 0.377E-02
-.156E+01 -.153E+01 0.145E+01 0.152E+01 0.165E+01 -.147E+01 0.107E-01 0.468E-01 0.596E-01 0.855E-03 -.289E-02 -.139E-02
-.479E+01 -.437E+01 0.119E+01 0.477E+01 0.430E+01 -.120E+01 -.249E-01 0.105E+00 -.217E-01 -.438E-03 -.203E-02 0.475E-03
-.238E+01 -.136E+01 -.303E+01 0.239E+01 0.136E+01 0.301E+01 0.120E-02 0.152E-02 0.391E-01 -.167E-02 -.535E-03 0.685E-03
0.196E+01 -.604E+00 -.213E+01 -.195E+01 0.564E+00 0.212E+01 -.187E-01 0.272E-01 -.611E-02 0.180E-03 -.259E-02 0.184E-02
0.596E+01 0.566E+00 0.238E+00 -.594E+01 -.613E+00 -.218E+00 -.150E-01 0.200E-01 -.200E-01 -.112E-03 -.190E-03 -.271E-02
0.270E+01 -.996E-01 -.198E+01 -.274E+01 0.101E+00 0.192E+01 -.184E-01 -.276E-01 0.503E-02 0.255E-02 0.151E-02 0.202E-02
-.108E+01 -.655E+00 0.579E+00 0.106E+01 0.695E+00 -.589E+00 -.665E-02 -.295E-01 0.280E-02 -.839E-03 0.584E-04 -.307E-02
0.164E+01 -.363E+00 0.119E+01 -.165E+01 0.302E+00 -.118E+01 0.760E-02 -.534E-03 -.590E-02 0.614E-03 0.169E-02 -.107E-02
0.139E+01 -.142E+01 -.312E+01 -.145E+01 0.140E+01 0.304E+01 0.297E-01 0.387E-01 0.123E-01 0.327E-02 -.180E-02 -.589E-03
0.289E+01 0.552E+00 -.234E+01 -.281E+01 -.519E+00 0.225E+01 -.255E-01 -.346E-01 0.469E-02 0.153E-02 -.993E-03 0.357E-02
0.487E+01 0.149E+00 0.963E+00 -.481E+01 -.192E+00 -.870E+00 0.978E-02 0.363E-01 -.460E-01 0.270E-02 -.112E-02 -.395E-03
-.133E+01 0.661E+00 -.812E+00 0.144E+01 -.691E+00 0.884E+00 0.106E-01 0.882E-01 0.139E-01 -.501E-02 -.236E-02 -.339E-03
-.168E+01 -.157E+01 -.259E+01 0.164E+01 0.160E+01 0.256E+01 -.204E-01 -.474E-01 0.332E-01 -.281E-02 -.228E-03 -.662E-03
0.467E+01 -.922E+00 0.352E+01 -.465E+01 0.973E+00 -.352E+01 0.218E-01 -.358E-01 0.297E-01 0.139E-02 0.204E-02 -.108E-02
-.425E+01 0.157E+01 0.316E+01 0.428E+01 -.157E+01 -.313E+01 -.349E-01 -.388E-01 0.765E-02 0.191E-02 0.230E-02 -.100E-02
-----------------------------------------------------------------------------------------------
-.317E+00 -.891E-01 0.151E+01 0.888E-15 0.999E-14 -.133E-14 0.297E+00 0.620E-01 -.151E+01 0.269E-01 0.144E-01 -.247E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39764 12.35617 6.13757 -0.005955 -0.026434 0.030444
14.49305 7.07000 9.78020 -0.017692 0.034177 0.075844
6.70395 5.37491 5.15897 -0.020528 -0.014678 0.018181
1.90575 3.38822 11.48645 0.004295 -0.035473 -0.065926
4.35485 1.07079 5.31866 0.004548 -0.007427 -0.027705
7.63398 2.85731 10.55735 0.048160 0.011503 0.033553
4.76226 -0.84474 11.79403 -0.065956 0.049739 -0.103596
10.11675 0.10133 6.70202 0.029199 -0.060842 0.012847
0.01598 8.51924 3.77903 0.059838 -0.046781 0.012847
2.81298 5.44070 4.30162 -0.014354 0.016635 -0.004900
1.16091 7.53261 3.48026 0.011302 0.014352 -0.010470
8.05373 7.85962 1.74574 -0.046519 0.032642 -0.011293
5.70341 1.66519 4.85780 -0.069082 0.001480 -0.009413
11.93192 12.37036 11.59834 0.046387 -0.077119 0.018838
1.78887 8.43932 0.30108 -0.029928 0.162627 0.032624
4.59280 8.72974 4.05525 -0.046421 0.030153 -0.027764
3.69028 7.34090 8.34453 0.006911 -0.003895 0.026653
10.47497 8.92884 10.55207 -0.001402 -0.015173 -0.013113
14.29964 4.29713 5.37363 -0.001695 -0.026476 -0.002766
13.13418 2.80511 8.61677 -0.053343 -0.024642 -0.055078
10.55016 4.99126 6.12229 -0.028050 0.011012 -0.010121
11.89023 3.17837 2.39081 -0.000363 -0.059488 0.005286
-0.08157 10.99664 9.78406 -0.023062 0.019773 -0.059475
11.33915 5.19489 10.79144 0.055930 -0.002987 -0.084036
12.36567 8.23672 6.92482 0.069313 -0.006885 0.046782
6.89736 9.82785 8.24057 0.110437 0.056461 0.085446
7.78196 6.75537 8.92992 -0.064849 -0.017241 0.005985
12.66069 -0.78035 3.07248 0.049670 0.017932 0.036095
8.04781 1.78541 3.07916 -0.006793 -0.032943 0.044234
-----------------------------------------------------------------------------------
total drift: 0.007642 -0.012765 -0.004228
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.2047304455 eV
energy without entropy= -20.6338966504 energy(sigma->0) = -21.01445251
d Force = 0.1123975E-01[ 0.124E-01, 0.101E-01] d Energy = 0.1131412E-01-0.744E-04
d Force =-0.7678922E-02[-0.167E-01, 0.129E-02] d Ewald =-0.7680876E-02 0.195E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.806E-02 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 176.7336
eigenvalue spectrum of G is856.2118622.9923319.2466227.3365 64.6551 64.6551 37.9269 24.6656 24.6656 18.4534
17.1402 9.7939 9.7939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2700583E-01 (-0.6832830E+00)
number of electron 63.9999991 magnetization
augmentation part -0.5634237 magnetization
free energy = -0.211777250646E+02 energy without entropy= -0.206052258526E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1940488E+00 (-0.5604673E-01)
number of electron 63.9999992 magnetization
augmentation part -0.2008281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0367
0.0367
free energy = -0.213717739019E+02 energy without entropy= -0.209584768359E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) : 0.1705989E+00 (-0.3756466E-01)
number of electron 63.9999988 magnetization
augmentation part -0.5632700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0499
0.0757 0.0242
free energy = -0.212011750334E+02 energy without entropy= -0.206381425615E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) :-0.1455878E-01 (-0.1708295E-01)
number of electron 63.9999991 magnetization
augmentation part -0.6675434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0970
0.2417 0.0313 0.0179
free energy = -0.212157338088E+02 energy without entropy= -0.206308919012E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1720295E-01 (-0.1351991E-01)
number of electron 63.9999993 magnetization
augmentation part -0.5569905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1018
0.3134 0.0472 0.0288 0.0178
free energy = -0.211985308573E+02 energy without entropy= -0.206286094815E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1442591E-01 (-0.7790009E-02)
number of electron 63.9999988 magnetization
augmentation part -0.5129503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1297
0.4829 0.0960 0.0321 0.0177 0.0198
free energy = -0.212129567712E+02 energy without entropy= -0.206509070090E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1785431E-01 (-0.7195101E-02)
number of electron 63.9999991 magnetization
augmentation part -0.5429262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1422
0.5664 0.1430 0.0744 0.0321 0.0196 0.0177
free energy = -0.211951024569E+02 energy without entropy= -0.206354698843E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 8) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.7493693E-02 (-0.3527369E-02)
number of electron 63.9999989 magnetization
augmentation part -0.5410931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1317
0.5842 0.1678 0.0783 0.0323 0.0177 0.0197 0.0222
free energy = -0.212025961494E+02 energy without entropy= -0.206506901873E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 9) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) : 0.8892797E-02 (-0.2381635E-02)
number of electron 63.9999991 magnetization
augmentation part -0.5496258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1388
0.5530 0.2754 0.1174 0.0748 0.0322 0.0177 0.0195 0.0206
free energy = -0.211937033523E+02 energy without entropy= -0.206236195211E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1977505E-02 (-0.6759821E-03)
number of electron 63.9999990 magnetization
augmentation part -0.5471642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1709
0.5601 0.5601 0.1557 0.1002 0.0726 0.0322 0.0177 0.0204 0.0196
free energy = -0.211956808568E+02 energy without entropy= -0.206266177736E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1513980E-03 (-0.3799384E-03)
number of electron 63.9999991 magnetization
augmentation part -0.5464629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2291
0.8543 0.8543 0.2031 0.1266 0.0902 0.0728 0.0322 0.0177 0.0196 0.0204
free energy = -0.211958322549E+02 energy without entropy= -0.206285963847E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2191676E-04 (-0.2994814E-03)
number of electron 63.9999991 magnetization
augmentation part -0.5528070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2703
1.1132 1.1132 0.2442 0.1499 0.1074 0.0833 0.0728 0.0322 0.0177 0.0196
0.0204
free energy = -0.211958103381E+02 energy without entropy= -0.206255473987E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.2482225E-03 (-0.1640056E-03)
number of electron 63.9999991 magnetization
augmentation part -0.5503305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2894
1.2580 1.2580 0.3007 0.1846 0.1321 0.0951 0.0818 0.0724 0.0322 0.0177
0.0196 0.0204
free energy = -0.211955621156E+02 energy without entropy= -0.206257512889E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1242749E-04 (-0.9246556E-04)
number of electron 63.9999991 magnetization
augmentation part -0.5545838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3093
1.7886 1.0159 0.4089 0.2189 0.1458 0.1124 0.0886 0.0789 0.0725 0.0322
0.0177 0.0196 0.0204
free energy = -0.211955496881E+02 energy without entropy= -0.206239488331E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 15) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) :-0.5985581E-04 (-0.6100913E-04)
number of electron 63.9999991 magnetization
augmentation part -0.5535689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3096
1.9483 0.9772 0.4736 0.2339 0.1583 0.1258 0.0998 0.0813 0.0747 0.0720
0.0322 0.0177 0.0196 0.0204
free energy = -0.211956095439E+02 energy without entropy= -0.206259198639E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 16) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6658418E-04 (-0.3959427E-04)
number of electron 63.9999991 magnetization
augmentation part -0.5540566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3095
2.0044 0.9578 0.4902 0.2975 0.2134 0.1472 0.1229 0.0322 0.0177 0.0196
0.0204 0.0942 0.0812 0.0735 0.0707
free energy = -0.211955429597E+02 energy without entropy= -0.206252603123E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1341464E-04 (-0.2381149E-04)
number of electron 63.9999991 magnetization
augmentation part -0.5528789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3358
2.1052 0.8570 0.8570 0.5094 0.2306 0.1598 0.1349 0.0322 0.0177 0.0196
0.0204 0.1121 0.0929 0.0812 0.0729 0.0705
free energy = -0.211955563744E+02 energy without entropy= -0.206253723068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 18) ---------------------------------------
eigenvalue-minimisations : 386
total energy-change (2. order) :-0.1359852E-05 (-0.8973508E-05)
number of electron 63.9999991 magnetization
augmentation part -0.5528789 magnetization
free energy = -0.211955577342E+02 energy without entropy= -0.206260164585E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8072 2 -74.0142 3 -73.9851 4 -96.1990 5 -95.6896
6 -96.1158 7 -96.1010 8 -96.3397 9 -95.7150 10 -78.8830
11 -40.8167 12 -40.5192 13 -41.0711 14 -40.5965 15 -40.2611
16 -40.4646 17 -40.5924 18 -40.7084 19 -40.7391 20 -40.6001
21 -40.6823 22 -40.6167 23 -40.6584 24 -40.6690 25 -40.5035
26 -40.2674 27 -40.6436 28 -40.3645 29 -40.1293
E-fermi : -4.7861 XC(G=0): -3.4201 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6349 2.00000
2 -16.2725 2.00000
3 -16.2639 2.00000
4 -16.2183 2.00000
5 -12.5828 2.00000
6 -12.4133 2.00000
7 -11.7284 2.00000
8 -11.7199 2.00000
9 -11.6583 2.00000
10 -11.5937 2.00000
11 -7.2422 2.00000
12 -7.0509 2.00000
13 -5.2990 2.00173
14 -5.2370 2.00646
15 -5.2011 2.01245
16 -5.0923 2.05252
17 -5.0801 2.05795
18 -5.0510 2.06825
19 -5.0369 2.07067
20 -5.0139 2.06837
21 -4.9518 1.99385
22 -4.9410 1.96648
23 -4.9236 1.91071
24 -4.8868 1.74382
25 -4.8862 1.74052
26 -4.8674 1.62881
27 -4.8579 1.56591
28 -4.8466 1.48703
29 -4.8165 1.25384
30 -4.8124 1.21989
31 -4.8054 1.16212
32 -4.7987 1.10645
33 -4.7793 0.94261
34 -4.7635 0.81004
35 -4.7600 0.78094
36 -4.7470 0.67608
37 -4.7234 0.49675
38 -4.7058 0.37740
39 -4.6951 0.31110
40 -4.6869 0.26413
41 -4.6671 0.16454
42 -4.6592 0.13011
43 -4.6488 0.08993
44 -4.6318 0.03513
45 -4.6172 -0.00112
46 -4.6008 -0.03141
47 -4.5798 -0.05619
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6347 2.00000
2 -16.2725 2.00000
3 -16.2638 2.00000
4 -16.2183 2.00000
5 -12.5828 2.00000
6 -12.4133 2.00000
7 -11.7284 2.00000
8 -11.7198 2.00000
9 -11.6583 2.00000
10 -11.5937 2.00000
11 -7.2422 2.00000
12 -7.0509 2.00000
13 -5.3201 2.00105
14 -5.2520 2.00480
15 -5.1411 2.03083
16 -5.1366 2.03267
17 -5.0924 2.05246
18 -5.0462 2.06933
19 -5.0332 2.07088
20 -4.9743 2.03571
21 -4.9482 1.98543
22 -4.9320 1.93954
23 -4.9218 1.90401
24 -4.9053 1.83618
25 -4.8746 1.67374
26 -4.8671 1.62684
27 -4.8476 1.49386
28 -4.8369 1.41477
29 -4.8265 1.33439
30 -4.8069 1.17495
31 -4.8045 1.15454
32 -4.7892 1.02626
33 -4.7749 0.90528
34 -4.7579 0.76352
35 -4.7536 0.72849
36 -4.7399 0.62045
37 -4.7367 0.59590
38 -4.7248 0.50744
39 -4.7116 0.41513
40 -4.7012 0.34841
41 -4.6714 0.18452
42 -4.6674 0.16588
43 -4.6319 0.03535
44 -4.6207 0.00659
45 -4.6150 -0.00591
46 -4.6010 -0.03124
47 -4.5845 -0.05190
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6347 2.00000
2 -16.2725 2.00000
3 -16.2638 2.00000
4 -16.2183 2.00000
5 -12.5828 2.00000
6 -12.4133 2.00000
7 -11.7284 2.00000
8 -11.7199 2.00000
9 -11.6584 2.00000
10 -11.5937 2.00000
11 -7.2422 2.00000
12 -7.0509 2.00000
13 -5.2959 2.00186
14 -5.2254 2.00806
15 -5.1769 2.01850
16 -5.1608 2.02356
17 -5.0852 2.05570
18 -5.0603 2.06556
19 -5.0341 2.07085
20 -4.9817 2.04541
21 -4.9612 2.01383
22 -4.9390 1.96076
23 -4.9047 1.83357
24 -4.8873 1.74672
25 -4.8839 1.72811
26 -4.8666 1.62391
27 -4.8585 1.57036
28 -4.8353 1.40236
29 -4.8261 1.33114
30 -4.8127 1.22275
31 -4.7981 1.10103
32 -4.7866 1.00387
33 -4.7757 0.91209
34 -4.7630 0.80608
35 -4.7504 0.70261
36 -4.7314 0.55573
37 -4.7278 0.52877
38 -4.7203 0.47489
39 -4.7119 0.41755
40 -4.6839 0.24797
41 -4.6757 0.20518
42 -4.6613 0.13896
43 -4.6348 0.04389
44 -4.6259 0.01938
45 -4.6212 0.00790
46 -4.6193 0.00345
47 -4.5706 -0.06284
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6346 2.00000
2 -16.2725 2.00000
3 -16.2638 2.00000
4 -16.2183 2.00000
5 -12.5828 2.00000
6 -12.4132 2.00000
7 -11.7284 2.00000
8 -11.7198 2.00000
9 -11.6584 2.00000
10 -11.5937 2.00000
11 -7.2422 2.00000
12 -7.0508 2.00000
13 -5.3071 2.00143
14 -5.2527 2.00473
15 -5.1871 2.01573
16 -5.1303 2.03531
17 -5.0652 2.06387
18 -5.0504 2.06840
19 -5.0287 2.07087
20 -4.9890 2.05315
21 -4.9581 2.00761
22 -4.9316 1.93810
23 -4.9068 1.84296
24 -4.8863 1.74116
25 -4.8686 1.63649
26 -4.8606 1.58465
27 -4.8479 1.49611
28 -4.8323 1.37968
29 -4.8213 1.29232
30 -4.8085 1.18844
31 -4.8050 1.15891
32 -4.7821 0.96561
33 -4.7796 0.94457
34 -4.7677 0.84480
35 -4.7630 0.80590
36 -4.7435 0.64822
37 -4.7340 0.57512
38 -4.7207 0.47777
39 -4.7109 0.41031
40 -4.7052 0.37321
41 -4.6804 0.22936
42 -4.6571 0.12154
43 -4.6474 0.08479
44 -4.6354 0.04544
45 -4.6269 0.02197
46 -4.5839 -0.05246
47 -4.5693 -0.06358
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.696 -0.322 -0.011 -0.008 0.017 0.001 0.002 -0.003
-0.322 0.041 0.009 0.004 -0.011 -0.000 -0.000 0.000
-0.011 0.009 1.015 0.027 0.014 -0.001 -0.001 -0.000
-0.008 0.004 0.027 1.001 -0.008 -0.001 -0.002 0.001
0.017 -0.011 0.014 -0.008 1.028 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.97459 -183.59649 -343.58984 -37.52632 -12.14405 1.28583
Hartree 326.57007 394.41363 260.94888 -27.06208 -11.76159 10.76096
E(xc) -193.32598 -193.23502 -193.36961 0.01470 -0.06909 -0.02857
Local -720.44834 -844.22366 -538.98026 68.42324 24.36234 -3.60550
n-local 173.44345 167.96563 163.63109 -1.54860 0.16780 -3.87715
augment -34.83074 -33.60923 -32.36289 0.33191 0.00831 1.01672
Kinetic 667.92570 668.73093 664.31920 -2.98918 0.77034 -4.95037
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1711350 -18.0849131 -13.9341379 -0.3563286 1.3340499 0.6019207
in kB -11.9949194 -13.4144619 -10.3356295 -0.2643063 0.9895299 0.4464740
external PRESSURE = -11.9150036 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.113E+02 -.115E+01 -.407E+01 -.114E+02 0.139E+01 0.412E+01 0.119E+00 -.261E+00 -.408E-02 0.324E-02 -.542E-02 -.196E-02
0.989E+01 -.847E+00 -.418E+01 -.996E+01 0.925E+00 0.395E+01 0.652E-01 -.365E-01 0.306E+00 -.124E-01 0.431E-02 -.215E-02
-.293E+02 -.832E+01 -.895E+00 0.293E+02 0.865E+01 0.771E+00 0.335E-02 -.336E+00 0.147E+00 -.199E-03 -.653E-02 -.121E-01
0.133E+01 0.487E+01 0.174E+01 -.159E+01 -.462E+01 -.152E+01 0.278E+00 -.295E+00 -.284E+00 0.974E-02 -.914E-02 0.713E-02
0.504E+01 0.167E+02 -.601E+01 -.783E+01 -.185E+02 0.759E+01 0.277E+01 0.175E+01 -.161E+01 0.137E-01 -.256E-02 -.859E-02
-.694E+01 -.196E+01 -.463E+01 0.711E+01 0.192E+01 0.442E+01 -.128E+00 0.571E-01 0.248E+00 -.329E-02 -.125E-01 0.510E-02
-.699E+01 0.406E+01 0.140E+01 0.720E+01 -.441E+01 -.107E+01 -.269E+00 0.416E+00 -.466E+00 0.107E-01 0.251E-02 0.862E-02
0.198E+01 0.339E+01 0.642E+00 -.197E+01 -.323E+01 -.636E+00 0.339E-01 -.208E+00 -.497E-02 -.117E-01 -.928E-02 -.168E-02
0.306E+02 -.161E+02 0.377E+01 -.332E+02 0.178E+02 -.270E+01 0.265E+01 -.175E+01 -.102E+01 0.188E-02 0.463E-02 0.513E-02
0.236E+01 0.685E+01 0.401E+01 -.207E+01 -.659E+01 -.376E+01 -.306E+00 -.241E+00 -.257E+00 0.252E-01 -.110E-02 -.696E-02
-.781E+01 0.633E+01 0.742E+01 0.101E+02 -.826E+01 -.804E+01 -.226E+01 0.194E+01 0.594E+00 0.103E-02 0.132E-02 0.914E-03
-.295E+01 -.109E+01 0.153E+01 0.292E+01 0.110E+01 -.153E+01 -.167E-01 0.244E-01 -.191E-01 -.397E-03 0.299E-02 -.820E-03
-.190E+02 -.346E+01 0.575E+01 0.215E+02 0.461E+01 -.661E+01 -.255E+01 -.114E+01 0.857E+00 0.223E-02 -.221E-02 -.220E-02
0.157E+01 0.129E+00 -.124E+01 -.150E+01 -.208E+00 0.129E+01 -.169E-01 0.736E-02 -.166E-01 -.362E-02 -.321E-02 -.235E-02
-.159E+01 -.157E+01 0.133E+01 0.154E+01 0.166E+01 -.138E+01 0.110E-01 0.439E-01 0.556E-01 0.381E-02 0.241E-02 0.178E-02
-.475E+01 -.445E+01 0.119E+01 0.472E+01 0.436E+01 -.119E+01 -.249E-01 0.105E+00 -.216E-01 0.330E-02 0.260E-02 -.161E-02
-.231E+01 -.133E+01 -.305E+01 0.231E+01 0.133E+01 0.303E+01 0.133E-02 0.327E-02 0.382E-01 0.113E-02 0.245E-03 -.124E-03
0.196E+01 -.639E+00 -.210E+01 -.194E+01 0.591E+00 0.209E+01 -.187E-01 0.266E-01 -.575E-02 -.259E-02 0.271E-02 -.386E-03
0.584E+01 0.552E+00 0.248E+00 -.584E+01 -.600E+00 -.222E+00 -.155E-01 0.206E-01 -.197E-01 0.263E-02 -.941E-03 -.599E-03
0.266E+01 -.103E+00 -.201E+01 -.269E+01 0.110E+00 0.194E+01 -.199E-01 -.277E-01 0.367E-02 -.127E-02 -.328E-02 0.191E-02
-.101E+01 -.606E+00 0.581E+00 0.100E+01 0.655E+00 -.589E+00 -.514E-02 -.282E-01 0.272E-02 -.462E-02 -.796E-03 -.654E-03
0.159E+01 -.351E+00 0.113E+01 -.160E+01 0.294E+00 -.113E+01 0.736E-02 -.411E-03 -.698E-02 -.297E-02 -.179E-02 -.454E-03
0.138E+01 -.141E+01 -.312E+01 -.143E+01 0.139E+01 0.305E+01 0.299E-01 0.386E-01 0.120E-01 -.987E-03 0.983E-03 -.573E-03
0.288E+01 0.594E+00 -.232E+01 -.279E+01 -.561E+00 0.223E+01 -.243E-01 -.340E-01 0.477E-02 -.206E-02 0.257E-02 0.606E-03
0.483E+01 0.108E+00 0.961E+00 -.477E+01 -.167E+00 -.871E+00 0.967E-02 0.354E-01 -.459E-01 -.268E-02 0.633E-02 0.146E-02
-.139E+01 0.644E+00 -.783E+00 0.147E+01 -.678E+00 0.862E+00 0.881E-02 0.884E-01 0.156E-01 0.399E-02 0.368E-02 0.222E-03
-.168E+01 -.159E+01 -.255E+01 0.163E+01 0.160E+01 0.253E+01 -.204E-01 -.493E-01 0.337E-01 0.163E-02 0.423E-02 0.113E-02
0.461E+01 -.924E+00 0.350E+01 -.458E+01 0.971E+00 -.350E+01 0.223E-01 -.369E-01 0.300E-01 -.309E-02 0.398E-04 0.167E-02
-.432E+01 0.157E+01 0.315E+01 0.435E+01 -.156E+01 -.312E+01 -.355E-01 -.390E-01 0.734E-02 -.182E-02 -.299E-02 0.256E-02
-----------------------------------------------------------------------------------------------
-.331E+00 -.827E-01 0.143E+01 0.888E-14 -.577E-14 0.577E-14 0.302E+00 0.771E-01 -.143E+01 0.305E-01 -.202E-01 -.495E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39624 12.36232 6.13767 -0.008322 -0.026327 0.036509
14.48129 7.07947 9.78618 -0.024219 0.047303 0.079794
6.69797 5.37230 5.15224 -0.044297 -0.014404 0.011856
1.93069 3.36379 11.51984 0.030302 -0.054412 -0.051685
4.36271 1.07360 5.30908 -0.012674 -0.011981 -0.029436
7.62412 2.86106 10.56827 0.033592 0.003935 0.042862
4.79461 -0.85223 11.79674 -0.047737 0.067537 -0.118633
10.10557 0.09495 6.68662 0.035329 -0.061533 -0.000775
0.00904 8.51028 3.79887 0.027959 -0.038244 0.044729
2.83648 5.44571 4.29614 0.012230 0.020809 -0.006618
1.15416 7.53437 3.47288 0.019021 0.012760 -0.023342
8.06083 7.86127 1.73773 -0.045335 0.036093 -0.015727
5.71485 1.66580 4.86070 -0.048637 0.009096 -0.007766
11.92740 12.37626 11.60945 0.047229 -0.073950 0.027345
1.79202 8.42319 0.27860 -0.037253 0.146751 0.008105
4.59257 8.72895 4.05436 -0.048708 0.024821 -0.026789
3.68740 7.35933 8.33549 0.011209 0.003114 0.024915
10.48018 8.93179 10.55996 -0.000030 -0.018292 -0.010303
14.28937 4.30053 5.38086 -0.014110 -0.026777 0.005683
13.12202 2.80744 8.60963 -0.057394 -0.023735 -0.063702
10.56204 5.00846 6.12758 -0.012173 0.020719 -0.005532
11.88606 3.18657 2.36595 -0.001792 -0.058648 -0.006612
-0.08162 11.01121 9.78410 -0.022100 0.022514 -0.062344
11.34083 5.20076 10.79974 0.065202 0.002427 -0.082190
12.35157 8.22393 6.92968 0.066807 -0.016232 0.046249
6.87728 9.81721 8.24473 0.098572 0.058591 0.094599
7.79067 6.74326 8.93340 -0.064352 -0.028196 0.011278
12.65515 -0.78763 3.06604 0.052206 0.010909 0.035041
8.03790 1.78495 3.07440 -0.010526 -0.034648 0.042488
-----------------------------------------------------------------------------------
total drift: 0.001001 -0.025830 -0.002951
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.1955577342 eV
energy without entropy= -20.6260164585 energy(sigma->0) = -21.00571064
d Force =-0.9270264E-02[-0.567E-02,-0.129E-01] d Energy =-0.9172711E-02-0.976E-04
d Force = 0.5877186E+00[ 0.558E+00, 0.618E+00] d Ewald = 0.5876653E+00 0.533E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.814E-02 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 132.9174
eigenvalue spectrum of G is892.5594306.4489123.1221123.1221 75.1964 75.1964 33.5010 23.7531 23.7531 20.6780
10.4573 10.4573 9.6808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3590907E-01 (-0.5684747E+00)
number of electron 63.9999992 magnetization
augmentation part -0.5469058 magnetization
free energy = -0.211596472996E+02 energy without entropy= -0.205878924621E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.9472435E-01 (-0.3336997E-01)
number of electron 63.9999992 magnetization
augmentation part -0.7350382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0194
0.0194
free energy = -0.212543716467E+02 energy without entropy= -0.206484063936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8975726E-01 (-0.2974405E-01)
number of electron 63.9999992 magnetization
augmentation part -0.5417069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0793
0.1415 0.0170
free energy = -0.211646143881E+02 energy without entropy= -0.206062480588E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2418867E-01 (-0.8922079E-02)
number of electron 63.9999989 magnetization
augmentation part -0.4854765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0854
0.2149 0.0248 0.0166
free energy = -0.211888030570E+02 energy without entropy= -0.206439171579E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1784120E-01 (-0.6822302E-02)
number of electron 63.9999993 magnetization
augmentation part -0.5394029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1112
0.3232 0.0844 0.0165 0.0206
free energy = -0.211709618603E+02 energy without entropy= -0.206036858752E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1192675E-01 (-0.4917611E-02)
number of electron 63.9999992 magnetization
augmentation part -0.6520173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1346
0.4921 0.1158 0.0286 0.0166 0.0198
free energy = -0.211828886065E+02 energy without entropy= -0.205937599625E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1067901E-01 (-0.3600266E-02)
number of electron 63.9999992 magnetization
augmentation part -0.5299870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1428
0.5827 0.1364 0.0743 0.0166 0.0198 0.0273
free energy = -0.211722095972E+02 energy without entropy= -0.206002653289E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 8) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.6239200E-02 (-0.3601932E-02)
number of electron 63.9999991 magnetization
augmentation part -0.5629599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1335
0.6142 0.1507 0.0872 0.0275 0.0166 0.0200 0.0185
free energy = -0.211784487975E+02 energy without entropy= -0.206016034617E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 9) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.9340599E-02 (-0.2428913E-02)
number of electron 63.9999992 magnetization
augmentation part -0.5493168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1445
0.5434 0.3138 0.1336 0.0831 0.0278 0.0199 0.0166 0.0178
free energy = -0.211691081988E+02 energy without entropy= -0.205977980546E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2536635E-02 (-0.3878164E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5508293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1906
0.6448 0.6448 0.1483 0.1149 0.0810 0.0278 0.0199 0.0166 0.0178
free energy = -0.211716448342E+02 energy without entropy= -0.205988581403E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 11) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1335555E-03 (-0.2487435E-03)
number of electron 63.9999991 magnetization
augmentation part -0.5469308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2457
0.9394 0.9394 0.1839 0.1379 0.0940 0.0800 0.0278 0.0199 0.0166 0.0178
free energy = -0.211717783896E+02 energy without entropy= -0.206000252896E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 12) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.1199790E-03 (-0.2189904E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5503573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2830
1.1807 1.1807 0.2373 0.1556 0.1170 0.0810 0.0785 0.0278 0.0199 0.0166
0.0178
free energy = -0.211716584106E+02 energy without entropy= -0.205985715325E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 13) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) : 0.9540041E-04 (-0.1432879E-03)
number of electron 63.9999992 magnetization
augmentation part -0.5514049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3008
1.6354 1.0419 0.2860 0.1802 0.1291 0.1006 0.0811 0.0730 0.0278 0.0199
0.0166 0.0178
free energy = -0.211715630102E+02 energy without entropy= -0.205992847075E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.7559489E-04 (-0.6473864E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5513242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3164
1.9124 0.9791 0.3888 0.2335 0.1418 0.1287 0.0933 0.0814 0.0719 0.0278
0.0199 0.0166 0.0178
free energy = -0.211714874153E+02 energy without entropy= -0.205985294334E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 15) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3851572E-04 (-0.3065117E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5524702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3103
1.9785 0.9622 0.4290 0.2485 0.1441 0.1441 0.1128 0.0904 0.0813 0.0716
0.0278 0.0199 0.0166 0.0178
free energy = -0.211715259311E+02 energy without entropy= -0.205974961029E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 16) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) : 0.3430468E-05 (-0.2310139E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5512748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3114
2.0353 0.9423 0.4438 0.3407 0.2069 0.1595 0.1237 0.0278 0.0199 0.0166
0.0178 0.0994 0.0832 0.0832 0.0712
free energy = -0.211715225006E+02 energy without entropy= -0.205989551315E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 17) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.1810844E-05 (-0.2286671E-04)
number of electron 63.9999992 magnetization
augmentation part -0.5523842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3262
2.1260 0.7906 0.7906 0.4645 0.2337 0.1581 0.1344 0.1194 0.0278 0.0199
0.0166 0.0178 0.0936 0.0809 0.0715 0.0732
free energy = -0.211715243114E+02 energy without entropy= -0.205980606594E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 18) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.1851217E-04 (-0.6808188E-05)
number of electron 63.9999992 magnetization
augmentation part -0.5516293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3365
2.2006 0.9117 0.9117 0.4519 0.2230 0.2230 0.1506 0.1341 0.0278 0.0199
0.0166 0.0178 0.1126 0.0934 0.0804 0.0708 0.0747
free energy = -0.211715057993E+02 energy without entropy= -0.205983632196E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 19) ---------------------------------------
eigenvalue-minimisations : 289
total energy-change (2. order) : 0.5572001E-06 (-0.2938506E-05)
number of electron 63.9999992 magnetization
augmentation part -0.5516293 magnetization
free energy = -0.211715052421E+02 energy without entropy= -0.205982620806E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8073 2 -74.0117 3 -73.9858 4 -96.2020 5 -95.6857
6 -96.1145 7 -96.1044 8 -96.3381 9 -95.7161 10 -78.8820
11 -40.8190 12 -40.5222 13 -41.0704 14 -40.5955 15 -40.2514
16 -40.4650 17 -40.5936 18 -40.7085 19 -40.7419 20 -40.6011
21 -40.6807 22 -40.6190 23 -40.6580 24 -40.6654 25 -40.5033
26 -40.2691 27 -40.6456 28 -40.3690 29 -40.1343
E-fermi : -4.7868 XC(G=0): -3.4206 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6347 2.00000
2 -16.2722 2.00000
3 -16.2645 2.00000
4 -16.2186 2.00000
5 -12.5810 2.00000
6 -12.4156 2.00000
7 -11.7271 2.00000
8 -11.7210 2.00000
9 -11.6588 2.00000
10 -11.5983 2.00000
11 -7.2401 2.00000
12 -7.0528 2.00000
13 -5.2980 2.00180
14 -5.2361 2.00665
15 -5.2009 2.01263
16 -5.0914 2.05324
17 -5.0802 2.05816
18 -5.0503 2.06857
19 -5.0348 2.07085
20 -5.0125 2.06767
21 -4.9512 1.99096
22 -4.9396 1.96051
23 -4.9242 1.91061
24 -4.8869 1.74083
25 -4.8851 1.73114
26 -4.8688 1.63345
27 -4.8596 1.57334
28 -4.8472 1.48676
29 -4.8177 1.25814
30 -4.8116 1.20855
31 -4.8058 1.16055
32 -4.7993 1.10590
33 -4.7808 0.94961
34 -4.7646 0.81356
35 -4.7611 0.78479
36 -4.7489 0.68566
37 -4.7242 0.49826
38 -4.7070 0.38098
39 -4.6949 0.30589
40 -4.6873 0.26258
41 -4.6694 0.17171
42 -4.6607 0.13373
43 -4.6497 0.09077
44 -4.6314 0.03232
45 -4.6182 -0.00046
46 -4.6026 -0.02969
47 -4.5801 -0.05649
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6345 2.00000
2 -16.2722 2.00000
3 -16.2645 2.00000
4 -16.2186 2.00000
5 -12.5810 2.00000
6 -12.4155 2.00000
7 -11.7271 2.00000
8 -11.7209 2.00000
9 -11.6588 2.00000
10 -11.5983 2.00000
11 -7.2400 2.00000
12 -7.0527 2.00000
13 -5.3188 2.00110
14 -5.2519 2.00487
15 -5.1428 2.03041
16 -5.1358 2.03325
17 -5.0894 2.05410
18 -5.0451 2.06966
19 -5.0325 2.07091
20 -4.9728 2.03260
21 -4.9477 1.98253
22 -4.9311 1.93444
23 -4.9219 1.90216
24 -4.9054 1.83365
25 -4.8743 1.66760
26 -4.8686 1.63222
27 -4.8489 1.49837
28 -4.8365 1.40676
29 -4.8268 1.33156
30 -4.8071 1.17139
31 -4.8059 1.16069
32 -4.7901 1.02812
33 -4.7759 0.90814
34 -4.7578 0.75783
35 -4.7550 0.73473
36 -4.7408 0.62190
37 -4.7375 0.59673
38 -4.7262 0.51260
39 -4.7124 0.41601
40 -4.7010 0.34285
41 -4.6729 0.18850
42 -4.6671 0.16163
43 -4.6319 0.03355
44 -4.6214 0.00685
45 -4.6166 -0.00385
46 -4.6022 -0.03036
47 -4.5861 -0.05098
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6345 2.00000
2 -16.2722 2.00000
3 -16.2645 2.00000
4 -16.2186 2.00000
5 -12.5810 2.00000
6 -12.4155 2.00000
7 -11.7271 2.00000
8 -11.7210 2.00000
9 -11.6588 2.00000
10 -11.5982 2.00000
11 -7.2401 2.00000
12 -7.0527 2.00000
13 -5.2947 2.00193
14 -5.2245 2.00830
15 -5.1750 2.01924
16 -5.1621 2.02333
17 -5.0848 2.05616
18 -5.0594 2.06608
19 -5.0335 2.07089
20 -4.9819 2.04479
21 -4.9589 2.00800
22 -4.9369 1.95258
23 -4.9046 1.83019
24 -4.8875 1.74428
25 -4.8843 1.72628
26 -4.8663 1.61785
27 -4.8593 1.57106
28 -4.8353 1.39754
29 -4.8266 1.32977
30 -4.8138 1.22637
31 -4.7997 1.10938
32 -4.7877 1.00826
33 -4.7773 0.92016
34 -4.7638 0.80690
35 -4.7511 0.70353
36 -4.7319 0.55436
37 -4.7276 0.52262
38 -4.7222 0.48372
39 -4.7134 0.42264
40 -4.6844 0.24675
41 -4.6765 0.20590
42 -4.6635 0.14567
43 -4.6361 0.04572
44 -4.6271 0.02075
45 -4.6214 0.00671
46 -4.6202 0.00410
47 -4.5699 -0.06362
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6344 2.00000
2 -16.2722 2.00000
3 -16.2644 2.00000
4 -16.2186 2.00000
5 -12.5810 2.00000
6 -12.4155 2.00000
7 -11.7271 2.00000
8 -11.7209 2.00000
9 -11.6588 2.00000
10 -11.5983 2.00000
11 -7.2400 2.00000
12 -7.0527 2.00000
13 -5.3058 2.00150
14 -5.2523 2.00483
15 -5.1860 2.01619
16 -5.1317 2.03495
17 -5.0652 2.06411
18 -5.0497 2.06872
19 -5.0267 2.07071
20 -4.9877 2.05117
21 -4.9581 2.00634
22 -4.9296 1.92925
23 -4.9073 1.84238
24 -4.8852 1.73135
25 -4.8687 1.63324
26 -4.8609 1.58213
27 -4.8492 1.50052
28 -4.8310 1.36471
29 -4.8219 1.29230
30 -4.8095 1.19098
31 -4.8046 1.15019
32 -4.7828 0.96631
33 -4.7822 0.96112
34 -4.7690 0.85062
35 -4.7637 0.80623
36 -4.7432 0.64049
37 -4.7357 0.58281
38 -4.7204 0.47144
39 -4.7128 0.41921
40 -4.7055 0.37108
41 -4.6812 0.22992
42 -4.6592 0.12727
43 -4.6483 0.08556
44 -4.6346 0.04133
45 -4.6275 0.02171
46 -4.5856 -0.05146
47 -4.5702 -0.06344
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.696 -0.322 -0.011 -0.009 0.017 0.001 0.002 -0.003
-0.322 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000
-0.011 0.009 1.016 0.027 0.014 -0.001 -0.001 -0.000
-0.009 0.005 0.027 1.000 -0.008 -0.001 -0.002 0.001
0.017 -0.011 0.014 -0.008 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -242.16909 -183.08966 -343.22113 -37.64328 -13.00363 1.32566
Hartree 325.79981 394.78527 261.07566 -26.99437 -12.19112 10.60260
E(xc) -193.33133 -193.24014 -193.37476 0.01561 -0.06993 -0.02664
Local -718.50800 -845.04110 -539.62670 68.57920 25.76168 -3.56537
n-local 173.44461 168.03486 163.73945 -1.63932 0.07716 -3.87165
augment -34.81972 -33.60893 -32.38333 0.35393 0.02855 1.01528
Kinetic 668.01767 668.68606 664.41108 -3.02333 0.76616 -4.90578
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0967635 -18.0043485 -13.9104457 -0.3515576 1.3688766 0.5740949
in kB -11.9397545 -13.3547032 -10.3180559 -0.2607674 1.0153625 0.4258341
external PRESSURE = -11.8708379 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.113E+02 -.109E+01 -.407E+01 -.115E+02 0.133E+01 0.412E+01 0.129E+00 -.264E+00 -.239E-01 -.541E-03 -.266E-02 0.197E-02
0.996E+01 -.983E+00 -.423E+01 -.101E+02 0.107E+01 0.402E+01 0.802E-01 -.454E-01 0.278E+00 -.823E-02 0.641E-02 0.301E-02
-.289E+02 -.830E+01 -.694E+00 0.288E+02 0.862E+01 0.553E+00 0.467E-01 -.333E+00 0.153E+00 0.931E-03 -.165E-02 0.196E-02
0.123E+01 0.496E+01 0.165E+01 -.145E+01 -.473E+01 -.140E+01 0.242E+00 -.277E+00 -.299E+00 0.138E-02 -.120E-02 -.277E-02
0.493E+01 0.166E+02 -.625E+01 -.769E+01 -.183E+02 0.791E+01 0.275E+01 0.173E+01 -.168E+01 0.413E-02 -.382E-02 0.195E-02
-.683E+01 -.192E+01 -.479E+01 0.695E+01 0.186E+01 0.461E+01 -.554E-01 0.832E-01 0.210E+00 -.354E-02 -.453E-02 0.144E-02
-.707E+01 0.395E+01 0.157E+01 0.733E+01 -.426E+01 -.128E+01 -.349E+00 0.357E+00 -.377E+00 0.762E-02 -.833E-03 -.189E-03
0.186E+01 0.346E+01 0.613E+00 -.183E+01 -.332E+01 -.637E+00 -.147E-01 -.200E+00 0.275E-01 -.223E-02 -.110E-02 0.597E-02
0.306E+02 -.162E+02 0.422E+01 -.332E+02 0.179E+02 -.320E+01 0.266E+01 -.175E+01 -.973E+00 -.370E-02 0.580E-02 -.800E-02
0.207E+01 0.700E+01 0.394E+01 -.173E+01 -.673E+01 -.369E+01 -.344E+00 -.248E+00 -.262E+00 -.584E-02 -.423E-02 -.974E-03
-.781E+01 0.639E+01 0.707E+01 0.101E+02 -.834E+01 -.762E+01 -.226E+01 0.196E+01 0.543E+00 -.474E-03 0.133E-02 -.271E-02
-.295E+01 -.111E+01 0.158E+01 0.292E+01 0.112E+01 -.157E+01 -.168E-01 0.242E-01 -.188E-01 0.799E-03 0.257E-02 -.414E-02
-.190E+02 -.351E+01 0.599E+01 0.215E+02 0.466E+01 -.689E+01 -.254E+01 -.114E+01 0.886E+00 0.109E-02 -.219E-02 -.445E-03
0.155E+01 0.157E+00 -.129E+01 -.148E+01 -.236E+00 0.133E+01 -.176E-01 0.697E-02 -.174E-01 -.102E-02 -.303E-02 -.160E-03
-.155E+01 -.150E+01 0.144E+01 0.151E+01 0.162E+01 -.147E+01 0.115E-01 0.463E-01 0.581E-01 -.118E-02 0.108E-02 -.215E-02
-.472E+01 -.436E+01 0.116E+01 0.470E+01 0.429E+01 -.117E+01 -.243E-01 0.106E+00 -.224E-01 0.524E-03 0.180E-02 -.151E-02
-.235E+01 -.136E+01 -.305E+01 0.235E+01 0.135E+01 0.304E+01 0.113E-02 0.234E-02 0.384E-01 0.805E-03 0.107E-02 0.237E-02
0.193E+01 -.616E+00 -.211E+01 -.191E+01 0.573E+00 0.210E+01 -.189E-01 0.271E-01 -.586E-02 -.532E-03 0.218E-03 0.115E-02
0.589E+01 0.577E+00 0.238E+00 -.588E+01 -.623E+00 -.217E+00 -.151E-01 0.202E-01 -.200E-01 -.431E-03 -.930E-03 0.927E-03
0.267E+01 -.577E-01 -.198E+01 -.271E+01 0.623E-01 0.192E+01 -.177E-01 -.271E-01 0.506E-02 -.563E-03 -.636E-03 0.726E-03
-.106E+01 -.632E+00 0.565E+00 0.105E+01 0.675E+00 -.578E+00 -.621E-02 -.295E-01 0.259E-02 0.898E-03 0.201E-03 0.177E-02
0.159E+01 -.336E+00 0.115E+01 -.160E+01 0.281E+00 -.115E+01 0.760E-02 -.403E-03 -.620E-02 -.501E-03 -.122E-02 -.152E-02
0.138E+01 -.141E+01 -.312E+01 -.143E+01 0.139E+01 0.304E+01 0.300E-01 0.381E-01 0.122E-01 -.122E-02 -.161E-02 0.114E-02
0.281E+01 0.515E+00 -.232E+01 -.273E+01 -.492E+00 0.224E+01 -.267E-01 -.352E-01 0.458E-02 0.342E-03 0.351E-02 -.434E-03
0.484E+01 0.103E+00 0.948E+00 -.477E+01 -.153E+00 -.859E+00 0.102E-01 0.360E-01 -.457E-01 0.344E-04 0.405E-03 0.372E-02
-.134E+01 0.626E+00 -.863E+00 0.144E+01 -.662E+00 0.926E+00 0.114E-01 0.877E-01 0.129E-01 0.200E-03 0.107E-03 0.442E-02
-.167E+01 -.159E+01 -.258E+01 0.163E+01 0.162E+01 0.255E+01 -.207E-01 -.478E-01 0.331E-01 0.493E-03 0.228E-02 0.380E-02
0.464E+01 -.923E+00 0.350E+01 -.461E+01 0.974E+00 -.349E+01 0.223E-01 -.358E-01 0.295E-01 -.330E-03 -.579E-03 -.246E-02
-.428E+01 0.156E+01 0.318E+01 0.430E+01 -.155E+01 -.314E+01 -.348E-01 -.393E-01 0.817E-02 -.919E-03 -.253E-02 -.198E-02
-----------------------------------------------------------------------------------------------
-.225E+00 -.718E-01 0.145E+01 0.355E-14 -.733E-14 0.799E-14 0.237E+00 0.573E-01 -.145E+01 -.120E-01 -.596E-02 0.688E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39560 12.35911 6.13281 -0.006054 -0.027828 0.029765
14.48938 7.06865 9.76490 -0.018947 0.047122 0.073033
6.71137 5.37798 5.15131 -0.025216 -0.015354 0.014651
1.92313 3.37103 11.51433 0.016718 -0.046265 -0.050220
4.36369 1.06987 5.32338 -0.011050 -0.015830 -0.023729
7.62186 2.85888 10.54967 0.053827 0.016463 0.029160
4.78043 -0.86110 11.83047 -0.075007 0.048252 -0.088041
10.09826 0.11167 6.70038 0.019252 -0.060384 0.009854
0.00772 8.51778 3.77942 0.032728 -0.038121 0.031272
2.82356 5.44142 4.29977 -0.005646 0.015621 -0.008140
1.15263 7.53324 3.48216 0.028472 0.003811 -0.016934
8.06660 7.85349 1.74541 -0.046533 0.034586 -0.013614
5.71028 1.66177 4.85812 -0.052227 0.007767 -0.016246
11.92076 12.38734 11.59179 0.043985 -0.075092 0.019361
1.80255 8.40914 0.28665 -0.026295 0.163499 0.025033
4.60185 8.72993 4.05906 -0.045168 0.033643 -0.032004
3.68583 7.35146 8.33427 0.007807 0.000905 0.024416
10.47574 8.93745 10.55968 -0.001650 -0.014728 -0.011529
14.29416 4.30310 5.38013 -0.007414 -0.026016 0.001575
13.14065 2.81095 8.62566 -0.050846 -0.022485 -0.055615
10.56040 4.99742 6.12408 -0.021109 0.015136 -0.009665
11.88526 3.19408 2.37373 -0.002824 -0.056711 -0.003544
-0.07631 11.00125 9.78610 -0.021678 0.019947 -0.062746
11.32853 5.19371 10.81077 0.050303 -0.007923 -0.080321
12.34618 8.23860 6.92278 0.070276 -0.013285 0.046774
6.87731 9.81353 8.22204 0.114151 0.052660 0.079943
7.79545 6.75083 8.92910 -0.065391 -0.020457 0.006379
12.64835 -0.78477 3.06477 0.052279 0.015803 0.033687
8.04816 1.79107 3.07421 -0.006745 -0.034735 0.047444
-----------------------------------------------------------------------------------
total drift: 0.000058 -0.020395 0.009510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.1715052421 eV
energy without entropy= -20.5982620806 energy(sigma->0) = -20.98042419
d Force =-0.2421937E-01[-0.218E-01,-0.267E-01] d Energy =-0.2405249E-01-0.167E-03
d Force = 0.3189467E+00[ 0.310E+00, 0.328E+00] d Ewald = 0.3189697E+00-0.230E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.771E-02 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 149.7927
eigenvalue spectrum of G is963.0822459.0359108.9279108.9279 93.5723 77.2972 34.5391 26.5365 26.5365 12.4718
12.4718 15.2519 8.6543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.5615371E-01 (-0.7690015E+00)
number of electron 63.9999975 magnetization
augmentation part -0.5545875 magnetization
free energy = -0.211153520902E+02 energy without entropy= -0.205397876982E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 531
total energy-change (2. order) :-0.1165846E+00 (-0.4264749E-01)
number of electron 63.9999968 magnetization
augmentation part -0.4467985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0255
0.0255
free energy = -0.212319367188E+02 energy without entropy= -0.207360263128E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1011693E+00 (-0.3069220E-01)
number of electron 63.9999975 magnetization
augmentation part -0.5056326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0578
0.0961 0.0196
free energy = -0.211307673860E+02 energy without entropy= -0.205762100648E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.1339916E-01 (-0.1055904E-01)
number of electron 63.9999978 magnetization
augmentation part -0.6773596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0823
0.2002 0.0283 0.0184
free energy = -0.211441665437E+02 energy without entropy= -0.205513557424E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1286706E-01 (-0.7412847E-02)
number of electron 63.9999974 magnetization
augmentation part -0.5536827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0937
0.2832 0.0482 0.0185 0.0248
free energy = -0.211312994855E+02 energy without entropy= -0.205584999077E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.9375327E-02 (-0.5671824E-02)
number of electron 63.9999977 magnetization
augmentation part -0.4753741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1277
0.4832 0.0893 0.0291 0.0177 0.0194
free energy = -0.211406748127E+02 energy without entropy= -0.205936780214E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1039612E-01 (-0.3919181E-02)
number of electron 63.9999974 magnetization
augmentation part -0.5802441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1284
0.5452 0.1053 0.0551 0.0279 0.0191 0.0177
free energy = -0.211302786914E+02 energy without entropy= -0.205428457190E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 8) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.9123519E-02 (-0.4470737E-02)
number of electron 63.9999975 magnetization
augmentation part -0.5395279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1330
0.6199 0.1496 0.0766 0.0286 0.0198 0.0190 0.0174
free energy = -0.211394022106E+02 energy without entropy= -0.205853358543E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 9) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1312223E-01 (-0.2745291E-02)
number of electron 63.9999975 magnetization
augmentation part -0.5521988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1445
0.5357 0.3345 0.1255 0.0753 0.0285 0.0199 0.0188 0.0174
free energy = -0.211262799808E+02 energy without entropy= -0.205515394492E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3345828E-02 (-0.6869943E-03)
number of electron 63.9999975 magnetization
augmentation part -0.5491773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1832
0.6301 0.6301 0.1334 0.0975 0.0734 0.0286 0.0199 0.0188 0.0174
free energy = -0.211296258084E+02 energy without entropy= -0.205578167160E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.5452584E-04 (-0.4040152E-03)
number of electron 63.9999975 magnetization
augmentation part -0.5505260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2514
0.9779 0.9779 0.1837 0.1356 0.0819 0.0721 0.0286 0.0174 0.0199 0.0188
free energy = -0.211295712826E+02 energy without entropy= -0.205544503207E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1152486E-03 (-0.2771864E-03)
number of electron 63.9999975 magnetization
augmentation part -0.5483218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2987
1.4058 1.1418 0.2292 0.1497 0.1225 0.0801 0.0718 0.0286 0.0174 0.0199
0.0188
free energy = -0.211294560339E+02 energy without entropy= -0.205552647106E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.9378224E-04 (-0.1531824E-03)
number of electron 63.9999975 magnetization
augmentation part -0.5485178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3077
1.7673 1.0253 0.2534 0.1820 0.1259 0.1031 0.0791 0.0716 0.0286 0.0174
0.0199 0.0188
free energy = -0.211293622517E+02 energy without entropy= -0.205570978165E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.4241143E-04 (-0.7652410E-04)
number of electron 63.9999975 magnetization
augmentation part -0.5518082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3168
1.9766 0.9811 0.3398 0.2419 0.1356 0.1211 0.0883 0.0779 0.0715 0.0286
0.0174 0.0199 0.0188
free energy = -0.211293198403E+02 energy without entropy= -0.205542026241E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4557729E-04 (-0.5566964E-04)
number of electron 63.9999975 magnetization
augmentation part -0.5509533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3212
2.0850 0.9559 0.4897 0.2612 0.1402 0.1402 0.1115 0.0286 0.0174 0.0199
0.0188 0.0827 0.0713 0.0753
free energy = -0.211293654176E+02 energy without entropy= -0.205554838501E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1903799E-04 (-0.3804627E-04)
number of electron 63.9999975 magnetization
augmentation part -0.5540431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3328
2.2222 0.8805 0.6856 0.3238 0.1939 0.1523 0.1242 0.0286 0.0174 0.0199
0.0188 0.0958 0.0827 0.0712 0.0748
free energy = -0.211293463796E+02 energy without entropy= -0.205542378165E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.1170282E-04 (-0.2148843E-04)
number of electron 63.9999975 magnetization
augmentation part -0.5528610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3487
2.3540 0.8747 0.8747 0.4163 0.2280 0.1631 0.1372 0.1259 0.0286 0.0174
0.0199 0.0188 0.0933 0.0821 0.0711 0.0744
free energy = -0.211293346767E+02 energy without entropy= -0.205548777383E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 18) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.1380278E-04 (-0.6977480E-05)
number of electron 63.9999975 magnetization
augmentation part -0.5523048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3474
2.3994 0.9112 0.9112 0.4348 0.2314 0.2065 0.1498 0.1379 0.0286 0.0174
0.0188 0.0199 0.1185 0.0930 0.0817 0.0711 0.0741
free energy = -0.211293208740E+02 energy without entropy= -0.205548445184E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1010102E-05 (-0.3446815E-05)
number of electron 63.9999975 magnetization
augmentation part -0.5523048 magnetization
free energy = -0.211293218841E+02 energy without entropy= -0.205548420514E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8084 2 -74.0101 3 -73.9857 4 -96.2029 5 -95.6836
6 -96.1108 7 -96.1058 8 -96.3385 9 -95.7257 10 -78.8810
11 -40.8238 12 -40.5239 13 -41.0682 14 -40.5956 15 -40.2480
16 -40.4666 17 -40.5996 18 -40.7072 19 -40.7392 20 -40.6035
21 -40.6816 22 -40.6195 23 -40.6562 24 -40.6647 25 -40.5035
26 -40.2712 27 -40.6434 28 -40.3665 29 -40.1392
E-fermi : -4.7870 XC(G=0): -3.4214 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6340 2.00000
2 -16.2721 2.00000
3 -16.2646 2.00000
4 -16.2191 2.00000
5 -12.5792 2.00000
6 -12.4230 2.00000
7 -11.7276 2.00000
8 -11.7219 2.00000
9 -11.6580 2.00000
10 -11.5987 2.00000
11 -7.2389 2.00000
12 -7.0597 2.00000
13 -5.2963 2.00188
14 -5.2326 2.00716
15 -5.1957 2.01387
16 -5.0905 2.05373
17 -5.0793 2.05869
18 -5.0486 2.06902
19 -5.0338 2.07089
20 -5.0126 2.06761
21 -4.9499 1.98714
22 -4.9392 1.95856
23 -4.9243 1.91014
24 -4.8874 1.74205
25 -4.8835 1.72029
26 -4.8693 1.63540
27 -4.8605 1.57774
28 -4.8490 1.49765
29 -4.8191 1.26774
30 -4.8123 1.21183
31 -4.8064 1.16300
32 -4.7996 1.10579
33 -4.7817 0.95514
34 -4.7648 0.81313
35 -4.7617 0.78781
36 -4.7489 0.68361
37 -4.7241 0.49557
38 -4.7077 0.38358
39 -4.6954 0.30733
40 -4.6881 0.26596
41 -4.6704 0.17558
42 -4.6601 0.12994
43 -4.6505 0.09256
44 -4.6309 0.03018
45 -4.6184 -0.00063
46 -4.6030 -0.02946
47 -4.5785 -0.05805
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6339 2.00000
2 -16.2721 2.00000
3 -16.2646 2.00000
4 -16.2191 2.00000
5 -12.5792 2.00000
6 -12.4230 2.00000
7 -11.7275 2.00000
8 -11.7219 2.00000
9 -11.6580 2.00000
10 -11.5988 2.00000
11 -7.2388 2.00000
12 -7.0597 2.00000
13 -5.3147 2.00122
14 -5.2491 2.00518
15 -5.1439 2.03006
16 -5.1328 2.03462
17 -5.0866 2.05549
18 -5.0448 2.06975
19 -5.0319 2.07092
20 -4.9726 2.03184
21 -4.9478 1.98207
22 -4.9315 1.93487
23 -4.9203 1.89527
24 -4.9051 1.83105
25 -4.8734 1.66071
26 -4.8692 1.63482
27 -4.8489 1.49659
28 -4.8357 1.39877
29 -4.8272 1.33276
30 -4.8073 1.17058
31 -4.8068 1.16635
32 -4.7902 1.02658
33 -4.7766 0.91179
34 -4.7589 0.76449
35 -4.7551 0.73338
36 -4.7421 0.62999
37 -4.7363 0.58575
38 -4.7260 0.50932
39 -4.7119 0.41122
40 -4.7007 0.33963
41 -4.6734 0.18943
42 -4.6671 0.16020
43 -4.6324 0.03420
44 -4.6233 0.01071
45 -4.6159 -0.00583
46 -4.6019 -0.03122
47 -4.5872 -0.05009
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6339 2.00000
2 -16.2721 2.00000
3 -16.2646 2.00000
4 -16.2191 2.00000
5 -12.5791 2.00000
6 -12.4230 2.00000
7 -11.7275 2.00000
8 -11.7219 2.00000
9 -11.6581 2.00000
10 -11.5987 2.00000
11 -7.2389 2.00000
12 -7.0597 2.00000
13 -5.2921 2.00207
14 -5.2206 2.00896
15 -5.1709 2.02057
16 -5.1616 2.02359
17 -5.0847 2.05636
18 -5.0583 2.06649
19 -5.0320 2.07092
20 -4.9818 2.04442
21 -4.9579 2.00529
22 -4.9358 1.94839
23 -4.9045 1.82841
24 -4.8878 1.74460
25 -4.8837 1.72143
26 -4.8665 1.61752
27 -4.8586 1.56450
28 -4.8355 1.39691
29 -4.8283 1.34124
30 -4.8147 1.23191
31 -4.8000 1.10968
32 -4.7888 1.01459
33 -4.7786 0.92850
34 -4.7641 0.80709
35 -4.7512 0.70239
36 -4.7317 0.55083
37 -4.7272 0.51796
38 -4.7231 0.48861
39 -4.7132 0.42009
40 -4.6853 0.25031
41 -4.6773 0.20892
42 -4.6654 0.15274
43 -4.6359 0.04437
44 -4.6289 0.02484
45 -4.6214 0.00623
46 -4.6204 0.00393
47 -4.5677 -0.06496
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6338 2.00000
2 -16.2721 2.00000
3 -16.2646 2.00000
4 -16.2191 2.00000
5 -12.5791 2.00000
6 -12.4230 2.00000
7 -11.7275 2.00000
8 -11.7219 2.00000
9 -11.6581 2.00000
10 -11.5988 2.00000
11 -7.2389 2.00000
12 -7.0596 2.00000
13 -5.3012 2.00168
14 -5.2502 2.00507
15 -5.1835 2.01692
16 -5.1326 2.03472
17 -5.0652 2.06420
18 -5.0492 2.06888
19 -5.0232 2.07028
20 -4.9884 2.05160
21 -4.9579 2.00525
22 -4.9294 1.92804
23 -4.9063 1.83663
24 -4.8831 1.71819
25 -4.8684 1.62955
26 -4.8616 1.58525
27 -4.8488 1.49647
28 -4.8314 1.36529
29 -4.8214 1.28647
30 -4.8099 1.19183
31 -4.8043 1.14526
32 -4.7835 0.96975
33 -4.7824 0.96070
34 -4.7690 0.84842
35 -4.7641 0.80768
36 -4.7425 0.63334
37 -4.7365 0.58677
38 -4.7198 0.46545
39 -4.7136 0.42265
40 -4.7063 0.37442
41 -4.6809 0.22730
42 -4.6597 0.12837
43 -4.6493 0.08837
44 -4.6345 0.04039
45 -4.6286 0.02391
46 -4.5863 -0.05100
47 -4.5719 -0.06263
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.472 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.696 -0.321 -0.011 -0.009 0.017 0.001 0.002 -0.003
-0.321 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000
-0.011 0.009 1.015 0.028 0.014 -0.001 -0.001 -0.000
-0.009 0.005 0.028 1.000 -0.007 -0.001 -0.002 0.001
0.017 -0.011 0.014 -0.007 1.028 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -242.19909 -184.43757 -342.86588 -37.88097 -13.10302 1.18876
Hartree 325.86235 393.25474 261.08967 -27.05863 -12.23770 10.25190
E(xc) -193.33272 -193.23774 -193.37130 0.01595 -0.06944 -0.02488
Local -718.59626 -842.10073 -540.11240 68.90367 25.90151 -3.10314
n-local 173.45344 168.02747 163.80444 -1.66962 0.07700 -3.87451
augment -34.82286 -33.60854 -32.40375 0.36083 0.02976 1.01723
Kinetic 668.10624 668.57964 664.38198 -3.01949 0.78266 -4.91525
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0595956 -18.0534335 -14.0079518 -0.3482666 1.3807812 0.5400999
in kB -11.9121852 -13.3911120 -10.3903809 -0.2583263 1.0241927 0.4006185
external PRESSURE = -11.8978927 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+02 -.102E+01 -.403E+01 -.113E+02 0.126E+01 0.407E+01 0.123E+00 -.272E+00 0.636E-02 0.501E-02 0.151E-02 -.152E-02
0.992E+01 -.105E+01 -.428E+01 -.100E+02 0.113E+01 0.407E+01 0.973E-01 -.418E-01 0.287E+00 -.553E-02 0.552E-02 -.410E-02
-.287E+02 -.836E+01 -.606E+00 0.286E+02 0.869E+01 0.474E+00 0.623E-01 -.337E+00 0.149E+00 -.105E-01 -.238E-02 -.155E-02
0.131E+01 0.506E+01 0.184E+01 -.154E+01 -.485E+01 -.162E+01 0.241E+00 -.240E+00 -.278E+00 0.448E-02 0.584E-03 0.931E-02
0.523E+01 0.165E+02 -.638E+01 -.800E+01 -.183E+02 0.802E+01 0.278E+01 0.169E+01 -.166E+01 -.266E-02 0.296E-02 -.348E-02
-.681E+01 -.193E+01 -.482E+01 0.693E+01 0.187E+01 0.464E+01 -.623E-01 0.781E-01 0.207E+00 -.102E-01 -.153E-02 -.261E-02
-.700E+01 0.396E+01 0.174E+01 0.724E+01 -.426E+01 -.150E+01 -.316E+00 0.350E+00 -.340E+00 0.213E-02 -.638E-02 0.795E-02
0.169E+01 0.353E+01 0.588E+00 -.166E+01 -.340E+01 -.619E+00 0.384E-02 -.188E+00 0.437E-01 -.318E-02 -.199E-02 0.150E-02
0.305E+02 -.164E+02 0.440E+01 -.331E+02 0.181E+02 -.340E+01 0.266E+01 -.180E+01 -.952E+00 0.816E-02 -.325E-02 -.539E-02
0.209E+01 0.686E+01 0.382E+01 -.175E+01 -.658E+01 -.355E+01 -.349E+00 -.266E+00 -.272E+00 -.288E-04 -.404E-02 -.650E-02
-.775E+01 0.650E+01 0.689E+01 0.100E+02 -.846E+01 -.743E+01 -.225E+01 0.197E+01 0.521E+00 0.358E-02 -.388E-02 -.333E-03
-.296E+01 -.111E+01 0.159E+01 0.293E+01 0.112E+01 -.158E+01 -.174E-01 0.248E-01 -.191E-01 -.616E-03 0.263E-02 -.301E-02
-.190E+02 -.344E+01 0.596E+01 0.215E+02 0.457E+01 -.686E+01 -.254E+01 -.113E+01 0.886E+00 -.118E-02 -.105E-02 -.349E-03
0.148E+01 0.191E+00 -.135E+01 -.142E+01 -.269E+00 0.138E+01 -.186E-01 0.627E-02 -.180E-01 0.749E-03 -.398E-02 0.389E-03
-.156E+01 -.151E+01 0.146E+01 0.152E+01 0.162E+01 -.149E+01 0.104E-01 0.455E-01 0.575E-01 0.129E-03 0.138E-02 0.131E-02
-.465E+01 -.434E+01 0.111E+01 0.463E+01 0.427E+01 -.112E+01 -.240E-01 0.106E+00 -.235E-01 -.219E-02 -.936E-03 -.169E-02
-.233E+01 -.136E+01 -.306E+01 0.234E+01 0.136E+01 0.304E+01 0.150E-02 0.322E-02 0.379E-01 0.103E-03 -.624E-03 -.151E-04
0.188E+01 -.602E+00 -.210E+01 -.186E+01 0.562E+00 0.209E+01 -.192E-01 0.275E-01 -.575E-02 -.824E-03 -.575E-03 0.226E-03
0.588E+01 0.615E+00 0.228E+00 -.587E+01 -.657E+00 -.209E+00 -.154E-01 0.206E-01 -.207E-01 0.316E-02 0.357E-03 -.128E-02
0.264E+01 -.629E-01 -.199E+01 -.268E+01 0.594E-01 0.194E+01 -.179E-01 -.273E-01 0.539E-02 0.977E-03 0.521E-03 -.123E-02
-.109E+01 -.635E+00 0.548E+00 0.107E+01 0.679E+00 -.562E+00 -.593E-02 -.297E-01 0.251E-02 0.101E-02 0.567E-03 0.704E-03
0.155E+01 -.302E+00 0.113E+01 -.157E+01 0.249E+00 -.114E+01 0.794E-02 -.389E-03 -.645E-02 0.163E-02 0.758E-04 0.998E-03
0.134E+01 -.134E+01 -.319E+01 -.139E+01 0.133E+01 0.310E+01 0.303E-01 0.381E-01 0.117E-01 0.410E-03 -.198E-02 0.135E-02
0.273E+01 0.463E+00 -.231E+01 -.266E+01 -.445E+00 0.223E+01 -.268E-01 -.349E-01 0.470E-02 0.848E-03 0.480E-02 -.497E-03
0.477E+01 0.875E-01 0.942E+00 -.471E+01 -.134E+00 -.852E+00 0.907E-02 0.370E-01 -.448E-01 0.689E-03 -.362E-03 0.203E-02
-.135E+01 0.610E+00 -.893E+00 0.145E+01 -.646E+00 0.956E+00 0.108E-01 0.879E-01 0.138E-01 0.999E-03 -.733E-03 0.295E-02
-.166E+01 -.164E+01 -.257E+01 0.162E+01 0.165E+01 0.255E+01 -.212E-01 -.495E-01 0.332E-01 0.221E-03 0.347E-02 0.185E-02
0.457E+01 -.914E+00 0.347E+01 -.454E+01 0.966E+00 -.347E+01 0.224E-01 -.354E-01 0.292E-01 0.203E-02 -.657E-03 -.102E-02
-.431E+01 0.157E+01 0.320E+01 0.434E+01 -.156E+01 -.317E+01 -.356E-01 -.397E-01 0.773E-02 -.184E-02 -.234E-02 0.874E-03
-----------------------------------------------------------------------------------------------
-.324E+00 -.124E-01 0.135E+01 0.888E-14 -.577E-14 -.222E-14 0.331E+00 0.665E-02 -.134E+01 -.250E-02 -.123E-01 -.314E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39174 12.36267 6.14407 -0.008586 -0.030391 0.041112
14.49079 7.05787 9.74212 -0.010282 0.047805 0.076920
6.72837 5.37734 5.14214 -0.017212 -0.016188 0.014506
1.93074 3.37277 11.53882 0.012831 -0.034453 -0.048096
4.37525 1.07145 5.32819 -0.004854 -0.020298 -0.024396
7.59686 2.85255 10.53266 0.052068 0.014799 0.029140
4.80429 -0.87955 11.87108 -0.069187 0.048486 -0.085735
10.09371 0.13038 6.71088 0.028065 -0.057664 0.014052
0.00206 8.52216 3.76987 0.047738 -0.050833 0.032415
2.82780 5.43876 4.29744 -0.010342 0.011109 -0.011128
1.14396 7.53008 3.48323 0.021002 0.009709 -0.015927
8.08136 7.84486 1.74678 -0.048120 0.036324 -0.014868
5.72470 1.65720 4.86329 -0.051253 0.005654 -0.012646
11.90557 12.40544 11.57055 0.039979 -0.074495 0.011560
1.81886 8.36903 0.27614 -0.029848 0.160525 0.025920
4.61130 8.72794 4.06465 -0.044309 0.037474 -0.036953
3.68608 7.36091 8.32293 0.009806 0.005743 0.023076
10.47533 8.94620 10.56455 -0.002765 -0.011892 -0.011859
14.29784 4.31543 5.38193 -0.006209 -0.021207 -0.002829
13.14704 2.80498 8.64494 -0.053371 -0.029696 -0.050654
10.56883 4.99787 6.12230 -0.021897 0.015660 -0.011183
11.88125 3.21156 2.36683 -0.004955 -0.052519 -0.007311
-0.07090 11.00554 9.78499 -0.020275 0.024631 -0.074040
11.31568 5.18825 10.83245 0.046680 -0.011827 -0.075077
12.31538 8.25412 6.92362 0.064194 -0.009711 0.047268
6.84869 9.80187 8.19660 0.108840 0.052643 0.079203
7.81040 6.74003 8.93081 -0.065783 -0.032191 0.008671
12.62878 -0.78367 3.05695 0.049746 0.016084 0.033476
8.04762 1.80486 3.06614 -0.011698 -0.033280 0.045385
-----------------------------------------------------------------------------------
total drift: 0.004990 -0.018018 0.008802
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.1293218841 eV
energy without entropy= -20.5548420514 energy(sigma->0) = -20.93782861
d Force =-0.4206033E-01[-0.411E-01,-0.431E-01] d Energy =-0.4218336E-01 0.123E-03
d Force = 0.1022618E+01[ 0.100E+01, 0.104E+01] d Ewald = 0.1022656E+01-0.382E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.762E-02 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 160.0067
eigenvalue spectrum of G is963.8591621.8374142.1949142.1949131.8200 65.3208 35.9652 35.9652 27.0410 27.0410
11.7153 11.7153 14.7360 8.6882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1016397E-01 (-0.6668897E-01)
number of electron 63.9999969 magnetization
augmentation part -0.5528907 magnetization
free energy = -0.211191569034E+02 energy without entropy= -0.205445963406E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2732181E-01 (-0.8283328E-02)
number of electron 63.9999966 magnetization
augmentation part -0.5152103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0198
0.0198
free energy = -0.211464787133E+02 energy without entropy= -0.206042747073E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) : 0.3017907E-01 (-0.7352718E-02)
number of electron 63.9999969 magnetization
augmentation part -0.5375880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0547
0.0906 0.0187
free energy = -0.211162996421E+02 energy without entropy= -0.205467299732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.6180357E-02 (-0.1261272E-02)
number of electron 63.9999971 magnetization
augmentation part -0.5860461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0725
0.1762 0.0180 0.0233
free energy = -0.211224799987E+02 energy without entropy= -0.205429205465E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1975391E-02 (-0.1067660E-02)
number of electron 63.9999969 magnetization
augmentation part -0.5648874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0839
0.2496 0.0477 0.0178 0.0204
free energy = -0.211205046078E+02 energy without entropy= -0.205439490232E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1032444E-02 (-0.6634924E-03)
number of electron 63.9999970 magnetization
augmentation part -0.5157355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1253
0.4686 0.0942 0.0272 0.0193 0.0173
free energy = -0.211215370522E+02 energy without entropy= -0.205575508890E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 7) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) : 0.4241695E-03 (-0.6265838E-03)
number of electron 63.9999969 magnetization
augmentation part -0.5629544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1217
0.5344 0.1029 0.0333 0.0233 0.0174 0.0190
free energy = -0.211211128828E+02 energy without entropy= -0.205396044131E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 8) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) : 0.3816029E-03 (-0.5372722E-03)
number of electron 63.9999970 magnetization
augmentation part -0.5548312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1334
0.6314 0.1412 0.0782 0.0278 0.0198 0.0171 0.0182
free energy = -0.211207312799E+02 energy without entropy= -0.205480236887E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 9) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) : 0.4998471E-03 (-0.2431057E-03)
number of electron 63.9999969 magnetization
augmentation part -0.5517189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1448
0.5786 0.3058 0.1166 0.0749 0.0277 0.0198 0.0180 0.0171
free energy = -0.211202314328E+02 energy without entropy= -0.205464305146E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1861900E-03 (-0.7437757E-04)
number of electron 63.9999969 magnetization
augmentation part -0.5516623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1759
0.6004 0.6004 0.1270 0.1003 0.0727 0.0277 0.0198 0.0180 0.0171
free energy = -0.211204176227E+02 energy without entropy= -0.205471211881E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 11) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.6182781E-06 (-0.4112064E-04)
number of electron 63.9999969 magnetization
augmentation part -0.5518927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2177
0.8159 0.8159 0.1793 0.1237 0.0879 0.0719 0.0277 0.0198 0.0171 0.0180
free energy = -0.211204182410E+02 energy without entropy= -0.205462406558E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2314013E-04 (-0.2775253E-04)
number of electron 63.9999969 magnetization
augmentation part -0.5509909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2746
1.1293 1.1293 0.2703 0.1386 0.1169 0.0820 0.0717 0.0277 0.0198 0.0171
0.0180
free energy = -0.211203951009E+02 energy without entropy= -0.205466829925E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 13) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) : 0.3035187E-05 (-0.1339655E-04)
number of electron 63.9999969 magnetization
augmentation part -0.5509453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3003
1.5208 1.1237 0.3260 0.1674 0.1277 0.1035 0.0801 0.0713 0.0277 0.0198
0.0171 0.0180
free energy = -0.211203920657E+02 energy without entropy= -0.205469621489E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 14) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) : 0.7631098E-05 (-0.5670413E-05)
number of electron 63.9999969 magnetization
augmentation part -0.5509453 magnetization
free energy = -0.211203844346E+02 energy without entropy= -0.205463128218E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8100 2 -74.0098 3 -73.9859 4 -96.2045 5 -95.6846
6 -96.1092 7 -96.1070 8 -96.3380 9 -95.7264 10 -78.8815
11 -40.8266 12 -40.5235 13 -41.0704 14 -40.5962 15 -40.2467
16 -40.4655 17 -40.6017 18 -40.7074 19 -40.7376 20 -40.6040
21 -40.6814 22 -40.6208 23 -40.6562 24 -40.6654 25 -40.5052
26 -40.2709 27 -40.6437 28 -40.3653 29 -40.1417
E-fermi : -4.7873 XC(G=0): -3.4216 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6343 2.00000
2 -16.2722 2.00000
3 -16.2647 2.00000
4 -16.2198 2.00000
5 -12.5798 2.00000
6 -12.4255 2.00000
7 -11.7274 2.00000
8 -11.7228 2.00000
9 -11.6579 2.00000
10 -11.5987 2.00000
11 -7.2399 2.00000
12 -7.0610 2.00000
13 -5.2961 2.00190
14 -5.2318 2.00730
15 -5.1940 2.01432
16 -5.0904 2.05392
17 -5.0793 2.05877
18 -5.0486 2.06908
19 -5.0339 2.07089
20 -5.0124 2.06745
21 -4.9498 1.98635
22 -4.9393 1.95818
23 -4.9246 1.91010
24 -4.8879 1.74373
25 -4.8833 1.71804
26 -4.8697 1.63580
27 -4.8608 1.57813
28 -4.8499 1.50209
29 -4.8199 1.27170
30 -4.8129 1.21481
31 -4.8068 1.16412
32 -4.7999 1.10629
33 -4.7820 0.95548
34 -4.7650 0.81258
35 -4.7620 0.78751
36 -4.7490 0.68257
37 -4.7242 0.49405
38 -4.7079 0.38324
39 -4.6960 0.30938
40 -4.6884 0.26614
41 -4.6709 0.17650
42 -4.6600 0.12864
43 -4.6508 0.09287
44 -4.6309 0.02948
45 -4.6185 -0.00085
46 -4.6028 -0.03014
47 -4.5779 -0.05866
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6342 2.00000
2 -16.2722 2.00000
3 -16.2647 2.00000
4 -16.2198 2.00000
5 -12.5798 2.00000
6 -12.4255 2.00000
7 -11.7274 2.00000
8 -11.7228 2.00000
9 -11.6579 2.00000
10 -11.5988 2.00000
11 -7.2399 2.00000
12 -7.0610 2.00000
13 -5.3137 2.00126
14 -5.2485 2.00527
15 -5.1446 2.02991
16 -5.1319 2.03512
17 -5.0863 2.05575
18 -5.0448 2.06980
19 -5.0320 2.07092
20 -4.9730 2.03209
21 -4.9481 1.98224
22 -4.9319 1.93533
23 -4.9202 1.89361
24 -4.9052 1.83059
25 -4.8734 1.65899
26 -4.8697 1.63608
27 -4.8490 1.49541
28 -4.8357 1.39673
29 -4.8276 1.33386
30 -4.8075 1.17018
31 -4.8072 1.16793
32 -4.7904 1.02614
33 -4.7770 0.91259
34 -4.7594 0.76635
35 -4.7551 0.73122
36 -4.7428 0.63392
37 -4.7361 0.58213
38 -4.7260 0.50756
39 -4.7119 0.40915
40 -4.7008 0.33829
41 -4.6735 0.18896
42 -4.6674 0.16036
43 -4.6328 0.03469
44 -4.6241 0.01199
45 -4.6155 -0.00723
46 -4.6020 -0.03137
47 -4.5876 -0.04992
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6342 2.00000
2 -16.2722 2.00000
3 -16.2647 2.00000
4 -16.2198 2.00000
5 -12.5798 2.00000
6 -12.4255 2.00000
7 -11.7274 2.00000
8 -11.7228 2.00000
9 -11.6580 2.00000
10 -11.5987 2.00000
11 -7.2399 2.00000
12 -7.0610 2.00000
13 -5.2917 2.00210
14 -5.2197 2.00914
15 -5.1698 2.02099
16 -5.1615 2.02370
17 -5.0848 2.05639
18 -5.0581 2.06662
19 -5.0316 2.07091
20 -4.9821 2.04441
21 -4.9581 2.00514
22 -4.9356 1.94699
23 -4.9050 1.82956
24 -4.8881 1.74456
25 -4.8837 1.72040
26 -4.8670 1.61856
27 -4.8587 1.56350
28 -4.8358 1.39741
29 -4.8289 1.34406
30 -4.8154 1.23501
31 -4.8003 1.10992
32 -4.7891 1.01514
33 -4.7792 0.93159
34 -4.7643 0.80656
35 -4.7513 0.70088
36 -4.7317 0.54906
37 -4.7271 0.51510
38 -4.7234 0.48852
39 -4.7134 0.41930
40 -4.6860 0.25262
41 -4.6779 0.21030
42 -4.6660 0.15405
43 -4.6359 0.04361
44 -4.6295 0.02570
45 -4.6214 0.00566
46 -4.6207 0.00402
47 -4.5675 -0.06518
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6341 2.00000
2 -16.2721 2.00000
3 -16.2647 2.00000
4 -16.2197 2.00000
5 -12.5798 2.00000
6 -12.4254 2.00000
7 -11.7274 2.00000
8 -11.7228 2.00000
9 -11.6580 2.00000
10 -11.5988 2.00000
11 -7.2399 2.00000
12 -7.0609 2.00000
13 -5.3000 2.00173
14 -5.2500 2.00511
15 -5.1829 2.01716
16 -5.1329 2.03468
17 -5.0651 2.06432
18 -5.0492 2.06895
19 -5.0225 2.07014
20 -4.9890 2.05202
21 -4.9582 2.00552
22 -4.9297 1.92806
23 -4.9062 1.83503
24 -4.8828 1.71472
25 -4.8688 1.63018
26 -4.8623 1.58772
27 -4.8489 1.49485
28 -4.8320 1.36830
29 -4.8215 1.28491
30 -4.8100 1.19116
31 -4.8044 1.14380
32 -4.7838 0.97064
33 -4.7824 0.95857
34 -4.7691 0.84673
35 -4.7643 0.80717
36 -4.7424 0.63068
37 -4.7366 0.58596
38 -4.7199 0.46371
39 -4.7139 0.42297
40 -4.7066 0.37513
41 -4.6810 0.22639
42 -4.6600 0.12843
43 -4.6499 0.08941
44 -4.6349 0.04061
45 -4.6291 0.02460
46 -4.5866 -0.05093
47 -4.5725 -0.06239
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.183 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.183 -0.001 0.006 -13.472 -0.001
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.001 -13.466
total augmentation occupancy for first ion, spin component: 1
2.695 -0.321 -0.011 -0.009 0.017 0.001 0.002 -0.003
-0.321 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000
-0.011 0.009 1.017 0.028 0.014 -0.001 -0.001 -0.000
-0.009 0.005 0.028 1.001 -0.008 -0.001 -0.002 0.001
0.017 -0.011 0.014 -0.008 1.028 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -242.19984 -184.86031 -342.69920 -38.00540 -13.10946 1.09381
Hartree 325.85657 393.00315 261.44534 -27.13144 -12.24939 10.13459
E(xc) -193.33343 -193.23683 -193.37015 0.01605 -0.06944 -0.02488
Local -718.55624 -841.38596 -540.63315 69.06980 25.92390 -2.87928
n-local 173.45216 168.01368 163.80028 -1.67059 0.07415 -3.86773
augment -34.81654 -33.59912 -32.39778 0.36016 0.02922 1.01704
Kinetic 668.20346 668.64271 664.44304 -2.99396 0.77943 -4.92900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9245624 -17.9533841 -13.9423162 -0.3553827 1.3784069 0.5445569
in kB -11.8120245 -13.3169005 -10.3416958 -0.2636047 1.0224316 0.4039244
external PRESSURE = -11.8235403 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+02 -.987E+00 -.400E+01 -.113E+02 0.124E+01 0.405E+01 0.117E+00 -.276E+00 0.190E-01 -.462E-02 -.849E-02 -.167E-01
0.991E+01 -.110E+01 -.429E+01 -.100E+02 0.117E+01 0.408E+01 0.100E+00 -.436E-01 0.295E+00 -.117E-01 0.195E-01 -.307E-03
-.286E+02 -.841E+01 -.586E+00 0.285E+02 0.872E+01 0.452E+00 0.664E-01 -.339E+00 0.150E+00 0.456E-02 0.924E-02 0.917E-04
0.134E+01 0.509E+01 0.192E+01 -.157E+01 -.490E+01 -.169E+01 0.236E+00 -.227E+00 -.282E+00 0.125E-02 0.497E-02 0.139E-02
0.531E+01 0.166E+02 -.639E+01 -.812E+01 -.183E+02 0.801E+01 0.279E+01 0.168E+01 -.165E+01 0.112E-01 -.377E-02 -.280E-04
-.683E+01 -.194E+01 -.481E+01 0.694E+01 0.188E+01 0.463E+01 -.589E-01 0.769E-01 0.218E+00 0.608E-02 -.134E-02 -.673E-02
-.696E+01 0.398E+01 0.181E+01 0.720E+01 -.427E+01 -.155E+01 -.313E+00 0.359E+00 -.346E+00 0.107E-01 -.149E-01 0.261E-02
0.167E+01 0.356E+01 0.588E+00 -.164E+01 -.343E+01 -.619E+00 0.165E-01 -.197E+00 0.449E-01 -.751E-02 -.372E-02 0.787E-04
0.305E+02 -.165E+02 0.440E+01 -.331E+02 0.182E+02 -.343E+01 0.265E+01 -.181E+01 -.933E+00 -.543E-02 0.138E-02 -.193E-02
0.206E+01 0.682E+01 0.374E+01 -.172E+01 -.655E+01 -.348E+01 -.355E+00 -.272E+00 -.277E+00 0.221E-02 0.155E-01 0.105E-01
-.772E+01 0.651E+01 0.687E+01 0.100E+02 -.849E+01 -.741E+01 -.225E+01 0.198E+01 0.519E+00 -.172E-02 0.393E-02 0.969E-03
-.296E+01 -.111E+01 0.159E+01 0.293E+01 0.112E+01 -.158E+01 -.175E-01 0.250E-01 -.192E-01 0.530E-03 0.209E-02 -.294E-03
-.190E+02 -.342E+01 0.592E+01 0.215E+02 0.455E+01 -.682E+01 -.254E+01 -.113E+01 0.883E+00 -.653E-03 -.151E-02 0.108E-02
0.146E+01 0.205E+00 -.137E+01 -.140E+01 -.281E+00 0.140E+01 -.189E-01 0.610E-02 -.183E-01 -.162E-02 -.509E-02 -.370E-03
-.156E+01 -.152E+01 0.148E+01 0.152E+01 0.163E+01 -.151E+01 0.100E-01 0.449E-01 0.574E-01 -.166E-02 0.233E-02 0.164E-02
-.464E+01 -.432E+01 0.109E+01 0.462E+01 0.426E+01 -.111E+01 -.240E-01 0.106E+00 -.239E-01 0.212E-02 -.392E-03 -.728E-03
-.232E+01 -.137E+01 -.306E+01 0.233E+01 0.137E+01 0.304E+01 0.168E-02 0.355E-02 0.377E-01 0.118E-02 0.893E-03 -.102E-02
0.187E+01 -.593E+00 -.210E+01 -.185E+01 0.555E+00 0.209E+01 -.193E-01 0.280E-01 -.572E-02 -.166E-02 -.304E-03 0.124E-02
0.589E+01 0.630E+00 0.218E+00 -.587E+01 -.673E+00 -.203E+00 -.153E-01 0.209E-01 -.210E-01 -.206E-02 0.250E-02 0.129E-02
0.263E+01 -.730E-01 -.199E+01 -.266E+01 0.661E-01 0.194E+01 -.185E-01 -.275E-01 0.544E-02 -.443E-02 0.148E-02 -.345E-02
-.110E+01 -.635E+00 0.545E+00 0.108E+01 0.680E+00 -.560E+00 -.577E-02 -.295E-01 0.247E-02 -.137E-03 0.467E-03 0.857E-03
0.154E+01 -.295E+00 0.112E+01 -.155E+01 0.242E+00 -.113E+01 0.806E-02 -.412E-03 -.664E-02 -.146E-02 0.343E-03 0.306E-02
0.133E+01 -.131E+01 -.323E+01 -.138E+01 0.130E+01 0.314E+01 0.303E-01 0.382E-01 0.113E-01 -.238E-02 -.471E-02 0.180E-02
0.272E+01 0.448E+00 -.231E+01 -.264E+01 -.431E+00 0.223E+01 -.266E-01 -.349E-01 0.477E-02 -.171E-02 0.434E-02 -.226E-02
0.475E+01 0.831E-01 0.945E+00 -.469E+01 -.129E+00 -.852E+00 0.854E-02 0.372E-01 -.445E-01 -.113E-02 -.895E-03 -.556E-03
-.136E+01 0.608E+00 -.890E+00 0.146E+01 -.644E+00 0.957E+00 0.106E-01 0.879E-01 0.142E-01 0.339E-02 0.725E-03 -.325E-03
-.166E+01 -.166E+01 -.257E+01 0.162E+01 0.167E+01 0.255E+01 -.213E-01 -.503E-01 0.334E-01 0.127E-02 0.305E-02 0.779E-04
0.454E+01 -.898E+00 0.346E+01 -.452E+01 0.954E+00 -.346E+01 0.220E-01 -.350E-01 0.293E-01 -.589E-03 -.414E-02 0.259E-03
-.433E+01 0.157E+01 0.321E+01 0.435E+01 -.156E+01 -.317E+01 -.361E-01 -.399E-01 0.751E-02 0.117E-03 -.249E-02 0.273E-02
-----------------------------------------------------------------------------------------------
-.329E+00 -.314E-01 0.131E+01 0.711E-14 0.200E-14 -.444E-15 0.341E+00 -.146E-01 -.130E+01 -.585E-02 0.210E-01 -.511E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.38973 12.36342 6.14957 -0.011869 -0.032537 0.046711
14.49086 7.05337 9.73727 -0.009802 0.046543 0.079651
6.73353 5.37593 5.13952 -0.014114 -0.017009 0.015535
1.93344 3.37399 11.54631 0.010645 -0.030956 -0.049316
4.37836 1.07172 5.32813 -0.002366 -0.021685 -0.027817
7.58902 2.85086 10.52879 0.053115 0.014019 0.031251
4.81423 -0.88394 11.88128 -0.064090 0.051985 -0.085558
10.09437 0.13497 6.71383 0.033398 -0.061999 0.014002
0.00238 8.52199 3.76722 0.047285 -0.049142 0.031531
2.82854 5.43802 4.29630 -0.013836 0.009465 -0.012449
1.14243 7.52804 3.48217 0.025091 0.004443 -0.016509
8.08490 7.84336 1.74628 -0.048437 0.037181 -0.015253
5.72911 1.65613 4.86536 -0.049549 0.004979 -0.009931
11.90061 12.41046 11.56600 0.038666 -0.073766 0.009648
1.82331 8.35955 0.27355 -0.031766 0.158427 0.026864
4.61230 8.72902 4.06538 -0.044360 0.039872 -0.038408
3.68723 7.36504 8.31987 0.011085 0.007608 0.022756
10.47572 8.94971 10.56604 -0.002971 -0.009105 -0.011736
14.30010 4.31993 5.38192 -0.004652 -0.018695 -0.004554
13.14500 2.80119 8.65024 -0.056258 -0.032121 -0.048981
10.57127 5.00010 6.12163 -0.021928 0.017378 -0.011195
11.88001 3.21438 2.36345 -0.005467 -0.051777 -0.009145
-0.07062 11.00865 9.78194 -0.019523 0.027966 -0.079586
11.31323 5.18448 10.83641 0.047522 -0.013099 -0.073886
12.30700 8.25694 6.92442 0.061341 -0.009007 0.047602
6.84171 9.79940 8.19163 0.105818 0.052913 0.080279
7.81250 6.73534 8.93171 -0.066223 -0.037251 0.009969
12.62265 -0.78183 3.05641 0.047333 0.017891 0.034297
8.04647 1.80868 3.06429 -0.014089 -0.032522 0.044228
-----------------------------------------------------------------------------------
total drift: 0.005775 -0.025056 0.005284
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.1203844346 eV
energy without entropy= -20.5463128218 energy(sigma->0) = -20.92902723
d Force =-0.8926613E-02[-0.878E-02,-0.907E-02] d Energy =-0.8937449E-02 0.108E-04
d Force = 0.2568081E+00[ 0.255E+00, 0.259E+00] d Ewald = 0.2568079E+00 0.203E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.770E-02 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 129.3143
eigenvalue spectrum of G is668.3828444.3645189.3493 87.1699 87.1699 55.8962 37.0857 24.3387 24.3387 12.2476
12.2476 11.4131 27.0818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1002614E-01 (-0.5762055E+00)
number of electron 63.9999982 magnetization
augmentation part -0.5439915 magnetization
free energy = -0.211304182079E+02 energy without entropy= -0.205587199195E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.2135318E+00 (-0.6140502E-01)
number of electron 63.9999991 magnetization
augmentation part -0.7673303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0231
0.0231
free energy = -0.213439500405E+02 energy without entropy= -0.207833244605E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.2240144E+00 (-0.5118941E-01)
number of electron 63.9999982 magnetization
augmentation part -0.5646768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0739
0.1265 0.0212
free energy = -0.211199356469E+02 energy without entropy= -0.205407996666E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2823348E-01 (-0.7071278E-02)
number of electron 63.9999983 magnetization
augmentation part -0.4916408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0732
0.1696 0.0209 0.0291
free energy = -0.211481691298E+02 energy without entropy= -0.206023382887E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3191114E-02 (-0.6322878E-02)
number of electron 63.9999981 magnetization
augmentation part -0.5643643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1191
0.3550 0.0821 0.0214 0.0178
free energy = -0.211449780160E+02 energy without entropy= -0.205686126874E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6880619E-02 (-0.6141464E-02)
number of electron 63.9999984 magnetization
augmentation part -0.6444558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1325
0.5019 0.0919 0.0303 0.0212 0.0172
free energy = -0.211518586346E+02 energy without entropy= -0.205670295510E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) : 0.9538761E-02 (-0.3732180E-02)
number of electron 63.9999982 magnetization
augmentation part -0.5217677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1490
0.6219 0.1308 0.0753 0.0277 0.0212 0.0172
free energy = -0.211423198736E+02 energy without entropy= -0.205719839792E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 8) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8344036E-03 (-0.1636610E-02)
number of electron 63.9999982 magnetization
augmentation part -0.5358092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1327
0.6241 0.1351 0.0767 0.0172 0.0212 0.0287 0.0255
free energy = -0.211414854700E+02 energy without entropy= -0.205741060970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 9) ---------------------------------------
eigenvalue-minimisations : 571
total energy-change (2. order) : 0.5031564E-03 (-0.6444614E-03)
number of electron 63.9999981 magnetization
augmentation part -0.5587563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1328
0.5887 0.1995 0.1165 0.0739 0.0276 0.0212 0.0172 0.0179
free energy = -0.211409823136E+02 energy without entropy= -0.205633160581E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4118446E-04 (-0.3216070E-03)
number of electron 63.9999982 magnetization
augmentation part -0.5478179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1749
0.5926 0.5926 0.1350 0.0965 0.0732 0.0276 0.0212 0.0172 0.0179
free energy = -0.211409411291E+02 energy without entropy= -0.205661567789E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 11) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2197966E-03 (-0.1621383E-03)
number of electron 63.9999982 magnetization
augmentation part -0.5498327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2261
0.8597 0.8597 0.1696 0.1217 0.0937 0.0727 0.0276 0.0212 0.0172 0.0179
free energy = -0.211411609257E+02 energy without entropy= -0.205666864113E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 12) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) : 0.1896021E-03 (-0.1099986E-03)
number of electron 63.9999982 magnetization
augmentation part -0.5499902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2779
1.1280 1.1280 0.2923 0.1403 0.1228 0.0882 0.0727 0.0276 0.0212 0.0172
0.0179
free energy = -0.211409713236E+02 energy without entropy= -0.205665344712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.4198429E-04 (-0.7310687E-04)
number of electron 63.9999982 magnetization
augmentation part -0.5522440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3162
1.7461 1.0417 0.3887 0.1568 0.1226 0.0975 0.0729 0.0847 0.0276 0.0212
0.0172 0.0179
free energy = -0.211410133079E+02 energy without entropy= -0.205647027212E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 14) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) : 0.4233588E-04 (-0.4114257E-04)
number of electron 63.9999982 magnetization
augmentation part -0.5512331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3189
1.9750 0.9852 0.3873 0.1945 0.1443 0.1245 0.0956 0.0729 0.0827 0.0276
0.0212 0.0172 0.0179
free energy = -0.211409709720E+02 energy without entropy= -0.205659315550E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1646205E-05 (-0.2107683E-04)
number of electron 63.9999982 magnetization
augmentation part -0.5510537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3268
2.0904 0.9543 0.3952 0.3952 0.1581 0.1344 0.1176 0.0920 0.0729 0.0811
0.0276 0.0212 0.0172 0.0179
free energy = -0.211409726182E+02 energy without entropy= -0.205658547060E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 16) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2038604E-04 (-0.1475328E-04)
number of electron 63.9999982 magnetization
augmentation part -0.5514906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3342
2.1956 0.9053 0.5314 0.5314 0.1636 0.1445 0.1214 0.0729 0.0907 0.0907
0.0817 0.0276 0.0212 0.0172 0.0179
free energy = -0.211409930042E+02 energy without entropy= -0.205660443076E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 17) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) : 0.1195927E-04 (-0.1308017E-04)
number of electron 63.9999982 magnetization
augmentation part -0.5521133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3379
2.2808 0.7919 0.7919 0.5439 0.1682 0.1682 0.1353 0.1209 0.0276 0.0212
0.0172 0.0179 0.0943 0.0825 0.0727 0.0720
free energy = -0.211409810450E+02 energy without entropy= -0.205656124080E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 18) ---------------------------------------
eigenvalue-minimisations : 289
total energy-change (2. order) : 0.2423633E-05 (-0.6383198E-05)
number of electron 63.9999982 magnetization
augmentation part -0.5521133 magnetization
free energy = -0.211409786213E+02 energy without entropy= -0.205655824958E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8062 2 -74.0103 3 -73.9831 4 -96.2019 5 -95.6873
6 -96.1093 7 -96.1062 8 -96.3373 9 -95.7240 10 -78.8795
11 -40.8299 12 -40.5219 13 -41.0706 14 -40.5904 15 -40.2491
16 -40.4651 17 -40.5958 18 -40.7117 19 -40.7347 20 -40.6007
21 -40.6782 22 -40.6149 23 -40.6598 24 -40.6638 25 -40.5069
26 -40.2755 27 -40.6456 28 -40.3572 29 -40.1354
E-fermi : -4.7856 XC(G=0): -3.4212 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6325 2.00000
2 -16.2712 2.00000
3 -16.2628 2.00000
4 -16.2176 2.00000
5 -12.5819 2.00000
6 -12.4270 2.00000
7 -11.7266 2.00000
8 -11.7212 2.00000
9 -11.6574 2.00000
10 -11.5984 2.00000
11 -7.2413 2.00000
12 -7.0610 2.00000
13 -5.2970 2.00179
14 -5.2331 2.00690
15 -5.2000 2.01258
16 -5.0896 2.05350
17 -5.0813 2.05718
18 -5.0467 2.06912
19 -5.0313 2.07091
20 -5.0118 2.06786
21 -4.9477 1.98537
22 -4.9380 1.95930
23 -4.9227 1.90938
24 -4.8856 1.74024
25 -4.8821 1.72097
26 -4.8675 1.63313
27 -4.8593 1.57901
28 -4.8471 1.49387
29 -4.8182 1.27172
30 -4.8105 1.20895
31 -4.8049 1.16276
32 -4.7977 1.10233
33 -4.7808 0.95949
34 -4.7630 0.81036
35 -4.7607 0.79097
36 -4.7481 0.68840
37 -4.7225 0.49406
38 -4.7064 0.38457
39 -4.6934 0.30444
40 -4.6869 0.26688
41 -4.6687 0.17398
42 -4.6594 0.13313
43 -4.6478 0.08822
44 -4.6292 0.02949
45 -4.6178 0.00138
46 -4.6015 -0.02965
47 -4.5784 -0.05697
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6324 2.00000
2 -16.2712 2.00000
3 -16.2628 2.00000
4 -16.2175 2.00000
5 -12.5819 2.00000
6 -12.4270 2.00000
7 -11.7266 2.00000
8 -11.7211 2.00000
9 -11.6574 2.00000
10 -11.5985 2.00000
11 -7.2412 2.00000
12 -7.0610 2.00000
13 -5.3159 2.00115
14 -5.2511 2.00484
15 -5.1448 2.02916
16 -5.1356 2.03284
17 -5.0852 2.05547
18 -5.0421 2.06996
19 -5.0295 2.07091
20 -4.9717 2.03267
21 -4.9456 1.98022
22 -4.9308 1.93738
23 -4.9188 1.89502
24 -4.9041 1.83327
25 -4.8726 1.66456
26 -4.8672 1.63065
27 -4.8474 1.49630
28 -4.8350 1.40427
29 -4.8256 1.33114
30 -4.8064 1.17526
31 -4.8050 1.16375
32 -4.7889 1.02753
33 -4.7752 0.91250
34 -4.7571 0.76131
35 -4.7542 0.73772
36 -4.7411 0.63372
37 -4.7351 0.58733
38 -4.7244 0.50776
39 -4.7109 0.41426
40 -4.6995 0.34083
41 -4.6726 0.19259
42 -4.6659 0.16131
43 -4.6312 0.03488
44 -4.6207 0.00791
45 -4.6136 -0.00769
46 -4.6013 -0.02991
47 -4.5844 -0.05149
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6324 2.00000
2 -16.2712 2.00000
3 -16.2628 2.00000
4 -16.2175 2.00000
5 -12.5818 2.00000
6 -12.4270 2.00000
7 -11.7266 2.00000
8 -11.7212 2.00000
9 -11.6574 2.00000
10 -11.5984 2.00000
11 -7.2413 2.00000
12 -7.0609 2.00000
13 -5.2937 2.00193
14 -5.2223 2.00846
15 -5.1730 2.01948
16 -5.1605 2.02349
17 -5.0843 2.05587
18 -5.0578 2.06621
19 -5.0316 2.07091
20 -4.9806 2.04468
21 -4.9560 2.00433
22 -4.9352 1.95101
23 -4.9023 1.82518
24 -4.8864 1.74451
25 -4.8831 1.72646
26 -4.8654 1.61920
27 -4.8568 1.56244
28 -4.8340 1.39674
29 -4.8265 1.33833
30 -4.8124 1.22420
31 -4.7983 1.10741
32 -4.7876 1.01657
33 -4.7762 0.92056
34 -4.7629 0.80888
35 -4.7508 0.71028
36 -4.7301 0.54993
37 -4.7252 0.51412
38 -4.7216 0.48764
39 -4.7115 0.41830
40 -4.6836 0.24914
41 -4.6754 0.20649
42 -4.6641 0.15332
43 -4.6348 0.04547
44 -4.6272 0.02399
45 -4.6206 0.00758
46 -4.6185 0.00291
47 -4.5699 -0.06293
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6323 2.00000
2 -16.2711 2.00000
3 -16.2628 2.00000
4 -16.2175 2.00000
5 -12.5818 2.00000
6 -12.4270 2.00000
7 -11.7266 2.00000
8 -11.7211 2.00000
9 -11.6574 2.00000
10 -11.5985 2.00000
11 -7.2412 2.00000
12 -7.0609 2.00000
13 -5.3034 2.00154
14 -5.2512 2.00482
15 -5.1829 2.01671
16 -5.1341 2.03345
17 -5.0645 2.06393
18 -5.0490 2.06861
19 -5.0211 2.07018
20 -4.9859 2.05060
21 -4.9576 2.00766
22 -4.9291 1.93182
23 -4.9048 1.83653
24 -4.8821 1.72074
25 -4.8667 1.62753
26 -4.8611 1.59160
27 -4.8475 1.49711
28 -4.8298 1.36411
29 -4.8193 1.28058
30 -4.8090 1.19665
31 -4.8027 1.14432
32 -4.7820 0.96987
33 -4.7811 0.96204
34 -4.7671 0.84456
35 -4.7622 0.80310
36 -4.7412 0.63474
37 -4.7345 0.58266
38 -4.7190 0.46940
39 -4.7119 0.42060
40 -4.7053 0.37720
41 -4.6801 0.23041
42 -4.6586 0.12987
43 -4.6486 0.09095
44 -4.6333 0.04097
45 -4.6268 0.02296
46 -4.5835 -0.05233
47 -4.5689 -0.06354
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.001
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.001 -13.465
total augmentation occupancy for first ion, spin component: 1
2.697 -0.322 -0.011 -0.009 0.017 0.001 0.002 -0.003
-0.322 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000
-0.011 0.009 1.015 0.027 0.014 -0.001 -0.001 -0.000
-0.009 0.005 0.027 1.001 -0.008 -0.001 -0.002 0.001
0.017 -0.011 0.014 -0.008 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -242.36534 -184.03740 -342.83060 -37.68983 -13.08567 1.26493
Hartree 325.62035 393.77311 261.21544 -26.94316 -12.36847 10.43035
E(xc) -193.33563 -193.24116 -193.37789 0.01620 -0.06977 -0.02509
Local -718.19572 -842.92531 -540.33722 68.56864 25.90183 -3.29755
n-local 173.48285 167.99170 163.80977 -1.66994 0.13278 -3.90488
augment -34.82452 -33.59646 -32.40258 0.35900 0.01400 1.02344
Kinetic 668.10502 668.51319 664.50407 -2.98247 0.84496 -4.96524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0436989 -18.0530410 -13.9497168 -0.3415439 1.3696643 0.5259550
in kB -11.9003938 -13.3908208 -10.3471852 -0.2533398 1.0159468 0.3901265
external PRESSURE = -11.8794666 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+02 -.108E+01 -.399E+01 -.114E+02 0.131E+01 0.403E+01 0.125E+00 -.269E+00 -.197E-02 -.525E-03 0.440E-02 0.524E-02
0.991E+01 -.804E+00 -.425E+01 -.100E+02 0.883E+00 0.406E+01 0.814E-01 -.136E-01 0.268E+00 0.104E-01 -.699E-02 -.969E-02
-.288E+02 -.840E+01 -.681E+00 0.287E+02 0.873E+01 0.535E+00 0.527E-01 -.347E+00 0.151E+00 0.292E-02 -.413E-02 0.982E-02
0.134E+01 0.502E+01 0.185E+01 -.155E+01 -.481E+01 -.161E+01 0.227E+00 -.243E+00 -.285E+00 0.375E-03 0.326E-02 -.388E-02
0.523E+01 0.166E+02 -.632E+01 -.801E+01 -.183E+02 0.796E+01 0.276E+01 0.171E+01 -.166E+01 0.790E-03 0.346E-02 0.129E-02
-.685E+01 -.193E+01 -.482E+01 0.694E+01 0.188E+01 0.464E+01 -.370E-01 0.615E-01 0.219E+00 0.355E-02 -.282E-03 -.123E-02
-.703E+01 0.383E+01 0.165E+01 0.731E+01 -.410E+01 -.136E+01 -.363E+00 0.302E+00 -.366E+00 -.147E-02 0.226E-02 -.673E-02
0.169E+01 0.347E+01 0.671E+00 -.168E+01 -.333E+01 -.698E+00 0.166E-01 -.215E+00 0.426E-01 -.229E-02 0.921E-02 -.100E-02
0.305E+02 -.164E+02 0.421E+01 -.331E+02 0.181E+02 -.319E+01 0.265E+01 -.176E+01 -.988E+00 0.687E-02 -.975E-02 0.105E-01
0.216E+01 0.679E+01 0.388E+01 -.182E+01 -.651E+01 -.363E+01 -.338E+00 -.272E+00 -.271E+00 -.197E-02 0.542E-02 0.124E-01
-.777E+01 0.652E+01 0.697E+01 0.101E+02 -.849E+01 -.754E+01 -.226E+01 0.197E+01 0.538E+00 0.127E-02 -.232E-02 0.313E-02
-.295E+01 -.111E+01 0.157E+01 0.292E+01 0.112E+01 -.157E+01 -.177E-01 0.251E-01 -.193E-01 -.114E-02 -.160E-02 0.196E-02
-.190E+02 -.335E+01 0.599E+01 0.215E+02 0.447E+01 -.689E+01 -.255E+01 -.112E+01 0.889E+00 0.597E-02 0.316E-02 -.162E-02
0.152E+01 0.119E+00 -.143E+01 -.146E+01 -.212E+00 0.145E+01 -.184E-01 0.576E-02 -.198E-01 -.120E-02 0.427E-02 -.686E-03
-.154E+01 -.146E+01 0.139E+01 0.150E+01 0.158E+01 -.143E+01 0.126E-01 0.478E-01 0.571E-01 0.181E-02 -.153E-02 -.289E-03
-.468E+01 -.437E+01 0.111E+01 0.466E+01 0.430E+01 -.113E+01 -.242E-01 0.105E+00 -.235E-01 -.131E-02 -.146E-02 0.225E-02
-.235E+01 -.132E+01 -.302E+01 0.235E+01 0.132E+01 0.301E+01 0.136E-02 0.310E-02 0.381E-01 0.261E-03 -.450E-03 -.130E-02
0.192E+01 -.586E+00 -.212E+01 -.190E+01 0.550E+00 0.212E+01 -.191E-01 0.279E-01 -.572E-02 -.295E-03 -.121E-03 -.170E-02
0.587E+01 0.610E+00 0.218E+00 -.587E+01 -.653E+00 -.203E+00 -.157E-01 0.208E-01 -.207E-01 -.456E-03 0.109E-02 0.172E-02
0.266E+01 -.996E-01 -.198E+01 -.269E+01 0.963E-01 0.193E+01 -.173E-01 -.266E-01 0.584E-02 -.136E-02 0.111E-02 -.173E-02
-.108E+01 -.627E+00 0.547E+00 0.107E+01 0.672E+00 -.562E+00 -.567E-02 -.296E-01 0.255E-02 -.162E-03 -.816E-03 0.812E-03
0.156E+01 -.281E+00 0.116E+01 -.157E+01 0.233E+00 -.115E+01 0.834E-02 -.290E-03 -.572E-02 -.152E-02 0.235E-03 0.721E-03
0.133E+01 -.144E+01 -.316E+01 -.139E+01 0.142E+01 0.308E+01 0.301E-01 0.372E-01 0.125E-01 0.123E-02 0.158E-02 -.209E-02
0.275E+01 0.512E+00 -.231E+01 -.268E+01 -.486E+00 0.223E+01 -.261E-01 -.347E-01 0.458E-02 -.629E-03 -.388E-02 -.216E-02
0.476E+01 0.114E+00 0.102E+01 -.471E+01 -.155E+00 -.913E+00 0.800E-02 0.377E-01 -.430E-01 0.403E-04 -.319E-02 -.280E-02
-.135E+01 0.589E+00 -.857E+00 0.145E+01 -.633E+00 0.928E+00 0.109E-01 0.871E-01 0.147E-01 -.239E-02 -.317E-03 -.131E-02
-.165E+01 -.156E+01 -.257E+01 0.161E+01 0.159E+01 0.254E+01 -.212E-01 -.467E-01 0.325E-01 -.153E-02 -.385E-02 -.276E-02
0.459E+01 -.951E+00 0.348E+01 -.456E+01 0.996E+00 -.347E+01 0.232E-01 -.362E-01 0.297E-01 -.649E-03 0.158E-02 0.102E-02
-.434E+01 0.159E+01 0.322E+01 0.436E+01 -.158E+01 -.319E+01 -.357E-01 -.398E-01 0.748E-02 0.607E-03 0.129E-02 0.247E-03
-----------------------------------------------------------------------------------------------
-.276E+00 -.109E-01 0.139E+01 0.169E-13 -.149E-13 0.755E-14 0.263E+00 -.168E-01 -.140E+01 0.172E-01 0.164E-02 0.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39870 12.36376 6.15192 -0.007260 -0.029902 0.037085
14.48847 7.08350 9.74670 -0.015768 0.059096 0.070206
6.72799 5.37038 5.14272 -0.020340 -0.019580 0.014786
1.92244 3.37886 11.53647 0.012325 -0.036650 -0.046761
4.37581 1.07797 5.32551 -0.010649 -0.010026 -0.026671
7.60342 2.84155 10.54063 0.055847 0.010774 0.030505
4.78478 -0.89098 11.84896 -0.080187 0.027796 -0.086653
10.09231 0.12356 6.70879 0.033072 -0.066242 0.013883
0.00373 8.52161 3.77620 0.032687 -0.041212 0.042867
2.83137 5.43658 4.29327 -0.006073 0.009969 -0.011262
1.14415 7.53233 3.48095 0.033675 0.002040 -0.026069
8.07707 7.84894 1.74394 -0.048292 0.036844 -0.015020
5.72695 1.65850 4.85967 -0.048719 0.006432 -0.012350
11.91469 12.38219 11.54560 0.039993 -0.082162 -0.003086
1.81706 8.38339 0.27540 -0.016532 0.171286 0.021168
4.60935 8.72328 4.06172 -0.045732 0.032136 -0.036180
3.68112 7.36081 8.32417 0.007906 0.006584 0.024360
10.47409 8.94508 10.56396 0.000336 -0.006963 -0.012947
14.29618 4.31563 5.38080 -0.010296 -0.020697 -0.003749
13.14967 2.80573 8.64558 -0.050708 -0.027944 -0.047259
10.57145 4.99878 6.12163 -0.020632 0.014804 -0.011810
11.88156 3.21621 2.37435 -0.002915 -0.046705 0.000365
-0.06615 10.99883 9.79001 -0.025235 0.015874 -0.068685
11.32392 5.19215 10.82937 0.048139 -0.011008 -0.075031
12.30602 8.26125 6.94667 0.062199 -0.005068 0.057872
6.85333 9.79394 8.20355 0.108696 0.043412 0.084366
7.81468 6.74766 8.93056 -0.065935 -0.013269 0.004780
12.63434 -0.78727 3.06113 0.052519 0.011050 0.038658
8.04088 1.80468 3.06671 -0.012119 -0.030670 0.042631
-----------------------------------------------------------------------------------
total drift: 0.003996 -0.026075 0.001419
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.1409786213 eV
energy without entropy= -20.5655824958 energy(sigma->0) = -20.94917991
d Force = 0.2063497E-01[ 0.223E-01, 0.190E-01] d Energy = 0.2059419E-01 0.408E-04
d Force =-0.5260334E+00[-0.542E+00,-0.511E+00] d Ewald =-0.5260047E+00-0.287E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.776E-02 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 157.4859
eigenvalue spectrum of G is952.5619559.5156205.7062157.3361 70.6561 70.6561 37.4110 37.4110 31.5219 31.5219
12.9031 12.9031 8.5676 16.1306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2310834E-01 (-0.3092697E+01)
number of electron 63.9999971 magnetization
augmentation part -0.5368153 magnetization
free energy = -0.211640893839E+02 energy without entropy= -0.205986745376E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.2891437E+00 (-0.1287209E+00)
number of electron 63.9999975 magnetization
augmentation part -0.8226131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0299
0.0299
free energy = -0.214532331202E+02 energy without entropy= -0.209039845698E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 542
total energy-change (2. order) : 0.1272769E+00 (-0.1055857E+00)
number of electron 63.9999972 magnetization
augmentation part -0.5111372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0677
0.1161 0.0193
free energy = -0.213259561839E+02 energy without entropy= -0.208374610141E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.5935996E-01 (-0.5902193E-01)
number of electron 63.9999971 magnetization
augmentation part -0.3579445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0817
0.1894 0.0377 0.0181
free energy = -0.212665962267E+02 energy without entropy= -0.207531435599E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.3457661E-01 (-0.2318013E-01)
number of electron 63.9999969 magnetization
augmentation part -0.6296909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1270
0.3758 0.0868 0.0178 0.0276
free energy = -0.212320196166E+02 energy without entropy= -0.206649629278E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.4739032E-01 (-0.2699568E-01)
number of electron 63.9999976 magnetization
augmentation part -0.7171490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1296
0.4832 0.0953 0.0297 0.0178 0.0223
free energy = -0.212794099359E+02 energy without entropy= -0.206715733394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 7) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) : 0.4514650E-01 (-0.2943636E-01)
number of electron 63.9999973 magnetization
augmentation part -0.4639864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1468
0.6173 0.1258 0.0733 0.0281 0.0177 0.0188
free energy = -0.212342634367E+02 energy without entropy= -0.207081029979E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 8) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1271735E-01 (-0.1334096E-01)
number of electron 63.9999965 magnetization
augmentation part -0.5492361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1337
0.6380 0.1350 0.0773 0.0282 0.0210 0.0175 0.0186
free energy = -0.212469807906E+02 energy without entropy= -0.206928333081E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 9) ---------------------------------------
eigenvalue-minimisations : 547
total energy-change (2. order) : 0.3100604E-01 (-0.9450680E-02)
number of electron 63.9999972 magnetization
augmentation part -0.5447704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1423
0.5649 0.2807 0.1332 0.0751 0.0283 0.0203 0.0181 0.0174
free energy = -0.212159747542E+02 energy without entropy= -0.206486095414E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7118122E-02 (-0.2266293E-02)
number of electron 63.9999971 magnetization
augmentation part -0.5469208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1943
0.6774 0.6774 0.1301 0.1057 0.0741 0.0283 0.0203 0.0181 0.0174
free energy = -0.212230928766E+02 energy without entropy= -0.206483427146E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6384614E-03 (-0.1724647E-02)
number of electron 63.9999971 magnetization
augmentation part -0.5433699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2462
0.9684 0.9684 0.1433 0.1433 0.0817 0.0733 0.0283 0.0203 0.0181 0.0174
free energy = -0.212237313380E+02 energy without entropy= -0.206562376212E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1630342E-02 (-0.8507362E-03)
number of electron 63.9999971 magnetization
augmentation part -0.5505363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2895
1.2219 1.2219 0.2396 0.1438 0.1216 0.0791 0.0724 0.0283 0.0203 0.0174
0.0181
free energy = -0.212221009958E+02 energy without entropy= -0.206514450684E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.1040289E-03 (-0.4497616E-03)
number of electron 63.9999971 magnetization
augmentation part -0.5506934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3091
1.7239 1.0347 0.3099 0.1712 0.1237 0.1108 0.0781 0.0721 0.0283 0.0203
0.0174 0.0181
free energy = -0.212219969669E+02 energy without entropy= -0.206483724012E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6567333E-04 (-0.3022370E-03)
number of electron 63.9999971 magnetization
augmentation part -0.5480159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3177
1.9633 0.9902 0.3909 0.2147 0.1246 0.1246 0.0882 0.0772 0.0720 0.0283
0.0203 0.0174 0.0181
free energy = -0.212220626402E+02 energy without entropy= -0.206523625961E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4731068E-04 (-0.2160421E-03)
number of electron 63.9999971 magnetization
augmentation part -0.5550331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3224
2.1051 0.9605 0.4829 0.2673 0.1390 0.1390 0.1084 0.0813 0.0741 0.0716
0.0283 0.0203 0.0174 0.0181
free energy = -0.212221099509E+02 energy without entropy= -0.206482783799E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 16) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.1310411E-03 (-0.1335476E-03)
number of electron 63.9999971 magnetization
augmentation part -0.5516927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3238
2.1871 0.9346 0.5127 0.3634 0.1700 0.1562 0.1221 0.0283 0.0203 0.0174
0.0181 0.1006 0.0814 0.0742 0.0710
free energy = -0.212219789098E+02 energy without entropy= -0.206509657141E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.1617330E-04 (-0.6914314E-04)
number of electron 63.9999971 magnetization
augmentation part -0.5530691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3368
2.2790 0.8523 0.6104 0.6104 0.2277 0.1556 0.1308 0.0283 0.0174 0.0181
0.0203 0.1169 0.0973 0.0805 0.0709 0.0736
free energy = -0.212219627365E+02 energy without entropy= -0.206499825246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1418921E-04 (-0.4256252E-04)
number of electron 63.9999971 magnetization
augmentation part -0.5527669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3417
2.3262 0.8410 0.8410 0.5931 0.2495 0.1741 0.1351 0.1351 0.0283 0.0203
0.0174 0.0181 0.1108 0.0935 0.0806 0.0709 0.0736
free energy = -0.212219769257E+02 energy without entropy= -0.206495268072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 19) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) : 0.3223280E-04 (-0.1898658E-04)
number of electron 63.9999971 magnetization
augmentation part -0.5525947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3582
2.3656 0.9627 0.9627 0.5977 0.3867 0.2362 0.1587 0.1386 0.1282 0.0283
0.0203 0.0174 0.0181 0.1081 0.0926 0.0805 0.0736 0.0709
free energy = -0.212219446929E+02 energy without entropy= -0.206500372883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 20) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.1196574E-04 (-0.1034823E-04)
number of electron 63.9999971 magnetization
augmentation part -0.5522127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3847
2.4638 1.1714 1.1714 0.6226 0.5553 0.2455 0.1681 0.0283 0.0174 0.0181
0.0203 0.1496 0.1270 0.1270 0.1059 0.0923 0.0805 0.0736 0.0709
free energy = -0.212219566586E+02 energy without entropy= -0.206504403936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 21) ---------------------------------------
eigenvalue-minimisations : 258
total energy-change (2. order) : 0.9584086E-05 (-0.3772545E-05)
number of electron 63.9999971 magnetization
augmentation part -0.5522127 magnetization
free energy = -0.212219470745E+02 energy without entropy= -0.206501668781E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8073 2 -74.0094 3 -73.9812 4 -96.1994 5 -95.6863
6 -96.1203 7 -96.1066 8 -96.3393 9 -95.7115 10 -78.8801
11 -40.8137 12 -40.5167 13 -41.0779 14 -40.5962 15 -40.2465
16 -40.4548 17 -40.5869 18 -40.7077 19 -40.7377 20 -40.6000
21 -40.6785 22 -40.6152 23 -40.6583 24 -40.6626 25 -40.5066
26 -40.2627 27 -40.6417 28 -40.3669 29 -40.1253
E-fermi : -4.7849 XC(G=0): -3.4196 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6333 2.00000
2 -16.2701 2.00000
3 -16.2621 2.00000
4 -16.2176 2.00000
5 -12.5861 2.00000
6 -12.4116 2.00000
7 -11.7272 2.00000
8 -11.7197 2.00000
9 -11.6602 2.00000
10 -11.6004 2.00000
11 -7.2421 2.00000
12 -7.0483 2.00000
13 -5.3001 2.00164
14 -5.2390 2.00608
15 -5.2039 2.01163
16 -5.0914 2.05240
17 -5.0803 2.05736
18 -5.0514 2.06786
19 -5.0357 2.07067
20 -5.0103 2.06754
21 -4.9526 1.99842
22 -4.9380 1.96131
23 -4.9228 1.91207
24 -4.8859 1.74568
25 -4.8850 1.74027
26 -4.8671 1.63434
27 -4.8559 1.56063
28 -4.8441 1.47704
29 -4.8145 1.24735
30 -4.8106 1.21530
31 -4.8031 1.15291
32 -4.7976 1.10669
33 -4.7786 0.94629
34 -4.7632 0.81755
35 -4.7595 0.78660
36 -4.7465 0.68097
37 -4.7225 0.49910
38 -4.7046 0.37724
39 -4.6936 0.30942
40 -4.6839 0.25429
41 -4.6678 0.17324
42 -4.6598 0.13768
43 -4.6470 0.08740
44 -4.6293 0.03156
45 -4.6168 0.00054
46 -4.5991 -0.03232
47 -4.5811 -0.05400
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6332 2.00000
2 -16.2701 2.00000
3 -16.2621 2.00000
4 -16.2176 2.00000
5 -12.5861 2.00000
6 -12.4116 2.00000
7 -11.7272 2.00000
8 -11.7196 2.00000
9 -11.6602 2.00000
10 -11.6005 2.00000
11 -7.2420 2.00000
12 -7.0482 2.00000
13 -5.3223 2.00097
14 -5.2533 2.00456
15 -5.1413 2.03030
16 -5.1370 2.03202
17 -5.0935 2.05141
18 -5.0431 2.06968
19 -5.0332 2.07083
20 -4.9733 2.03596
21 -4.9464 1.98379
22 -4.9306 1.93881
23 -4.9222 1.91012
24 -4.9035 1.83362
25 -4.8729 1.67070
26 -4.8668 1.63269
27 -4.8461 1.49200
28 -4.8347 1.40733
29 -4.8242 1.32554
30 -4.8055 1.17322
31 -4.8039 1.15997
32 -4.7885 1.02997
33 -4.7740 0.90793
34 -4.7562 0.75987
35 -4.7525 0.72946
36 -4.7390 0.62231
37 -4.7367 0.60488
38 -4.7239 0.50941
39 -4.7104 0.41531
40 -4.6998 0.34679
41 -4.6704 0.18517
42 -4.6656 0.16292
43 -4.6314 0.03730
44 -4.6181 0.00340
45 -4.6143 -0.00496
46 -4.6013 -0.02889
47 -4.5837 -0.05148
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6332 2.00000
2 -16.2701 2.00000
3 -16.2621 2.00000
4 -16.2176 2.00000
5 -12.5861 2.00000
6 -12.4116 2.00000
7 -11.7272 2.00000
8 -11.7197 2.00000
9 -11.6603 2.00000
10 -11.6004 2.00000
11 -7.2421 2.00000
12 -7.0482 2.00000
13 -5.2977 2.00173
14 -5.2277 2.00755
15 -5.1774 2.01803
16 -5.1616 2.02288
17 -5.0842 2.05562
18 -5.0595 2.06544
19 -5.0339 2.07080
20 -4.9811 2.04602
21 -4.9600 2.01368
22 -4.9361 1.95568
23 -4.9036 1.83379
24 -4.8861 1.74660
25 -4.8824 1.72611
26 -4.8652 1.62220
27 -4.8583 1.57715
28 -4.8336 1.39842
29 -4.8214 1.30265
30 -4.8120 1.22647
31 -4.7976 1.10723
32 -4.7849 0.99987
33 -4.7749 0.91525
34 -4.7628 0.81361
35 -4.7499 0.70820
36 -4.7301 0.55497
37 -4.7258 0.52333
38 -4.7197 0.47918
39 -4.7121 0.42654
40 -4.6828 0.24838
41 -4.6735 0.20012
42 -4.6602 0.13923
43 -4.6352 0.04863
44 -4.6227 0.01418
45 -4.6196 0.00691
46 -4.6190 0.00559
47 -4.5707 -0.06203
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6331 2.00000
2 -16.2701 2.00000
3 -16.2621 2.00000
4 -16.2175 2.00000
5 -12.5861 2.00000
6 -12.4116 2.00000
7 -11.7272 2.00000
8 -11.7196 2.00000
9 -11.6603 2.00000
10 -11.6005 2.00000
11 -7.2421 2.00000
12 -7.0481 2.00000
13 -5.3098 2.00130
14 -5.2541 2.00449
15 -5.1869 2.01548
16 -5.1305 2.03469
17 -5.0643 2.06378
18 -5.0486 2.06855
19 -5.0299 2.07092
20 -4.9863 2.05166
21 -4.9578 2.00940
22 -4.9285 1.93202
23 -4.9068 1.84815
24 -4.8851 1.74103
25 -4.8686 1.64419
26 -4.8596 1.58553
27 -4.8471 1.49921
28 -4.8292 1.36435
29 -4.8206 1.29684
30 -4.8067 1.18300
31 -4.8034 1.15520
32 -4.7813 0.96900
33 -4.7807 0.96415
34 -4.7674 0.85209
35 -4.7615 0.80315
36 -4.7418 0.64438
37 -4.7319 0.56828
38 -4.7188 0.47253
39 -4.7103 0.41431
40 -4.7031 0.36739
41 -4.6801 0.23399
42 -4.6573 0.12728
43 -4.6474 0.08908
44 -4.6346 0.04663
45 -4.6244 0.01851
46 -4.5834 -0.05180
47 -4.5666 -0.06444
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.696 -0.321 -0.010 -0.008 0.017 0.001 0.002 -0.003
-0.321 0.041 0.009 0.004 -0.011 -0.000 -0.000 0.000
-0.010 0.009 1.014 0.027 0.014 -0.001 -0.001 -0.000
-0.008 0.004 0.027 0.999 -0.008 -0.001 -0.002 0.001
0.017 -0.011 0.014 -0.008 1.026 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -241.86575 -182.58719 -343.36285 -37.65271 -12.59248 1.74384
Hartree 325.57534 395.19163 261.36003 -27.09345 -12.06403 11.00762
E(xc) -193.33938 -193.24844 -193.37995 0.01589 -0.07154 -0.02913
Local -718.67849 -845.99539 -539.66903 68.62668 25.03275 -4.49726
n-local 173.51942 168.03597 163.68130 -1.58599 0.19595 -3.82900
augment -34.84192 -33.61295 -32.37079 0.33929 0.00085 1.00050
Kinetic 667.96297 668.71247 664.26444 -3.03391 0.86444 -4.78968
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1985179 -18.0346099 -14.0075513 -0.3841925 1.3659478 0.6068920
in kB -12.0152306 -13.3771496 -10.3900838 -0.2849743 1.0131901 0.4501614
external PRESSURE = -11.9274880 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.113E+02 -.116E+01 -.410E+01 -.114E+02 0.139E+01 0.413E+01 0.111E+00 -.269E+00 0.749E-02 0.581E-02 0.300E-02 -.188E-02
0.996E+01 -.962E+00 -.408E+01 -.101E+02 0.108E+01 0.385E+01 0.831E-01 -.778E-01 0.291E+00 0.920E-02 -.967E-02 0.738E-02
-.291E+02 -.825E+01 -.879E+00 0.291E+02 0.857E+01 0.737E+00 0.225E-01 -.334E+00 0.160E+00 -.363E-03 -.147E-02 -.281E-02
0.107E+01 0.504E+01 0.160E+01 -.128E+01 -.483E+01 -.134E+01 0.221E+00 -.258E+00 -.314E+00 0.572E-03 0.380E-02 -.188E-02
0.496E+01 0.167E+02 -.591E+01 -.773E+01 -.184E+02 0.749E+01 0.274E+01 0.174E+01 -.161E+01 -.461E-02 0.719E-02 -.615E-03
-.675E+01 -.186E+01 -.465E+01 0.682E+01 0.173E+01 0.444E+01 -.109E-01 0.149E+00 0.238E+00 0.672E-02 0.751E-02 0.528E-02
-.708E+01 0.382E+01 0.143E+01 0.737E+01 -.410E+01 -.110E+01 -.351E+00 0.298E+00 -.428E+00 -.429E-02 0.407E-02 -.509E-02
0.208E+01 0.335E+01 0.670E+00 -.207E+01 -.319E+01 -.657E+00 0.217E-01 -.236E+00 -.114E-01 0.203E-02 -.100E-02 -.503E-02
0.308E+02 -.163E+02 0.378E+01 -.334E+02 0.180E+02 -.277E+01 0.265E+01 -.171E+01 -.986E+00 0.135E-02 -.754E-02 0.560E-02
0.194E+01 0.725E+01 0.391E+01 -.158E+01 -.699E+01 -.366E+01 -.360E+00 -.239E+00 -.255E+00 -.654E-02 -.551E-02 0.425E-02
-.784E+01 0.618E+01 0.736E+01 0.101E+02 -.812E+01 -.797E+01 -.227E+01 0.194E+01 0.580E+00 0.130E-02 -.314E-02 0.131E-02
-.294E+01 -.108E+01 0.151E+01 0.291E+01 0.110E+01 -.151E+01 -.168E-01 0.245E-01 -.195E-01 0.140E-02 -.339E-02 0.229E-02
-.191E+02 -.354E+01 0.571E+01 0.216E+02 0.471E+01 -.657E+01 -.255E+01 -.115E+01 0.851E+00 -.491E-02 0.110E-02 0.514E-03
0.159E+01 0.134E+00 -.121E+01 -.153E+01 -.217E+00 0.126E+01 -.163E-01 0.728E-02 -.157E-01 -.120E-02 0.170E-02 -.645E-03
-.154E+01 -.156E+01 0.139E+01 0.151E+01 0.168E+01 -.143E+01 0.125E-01 0.471E-01 0.579E-01 0.654E-03 -.302E-02 0.248E-03
-.478E+01 -.434E+01 0.117E+01 0.476E+01 0.427E+01 -.118E+01 -.252E-01 0.106E+00 -.217E-01 -.144E-04 -.282E-02 0.212E-02
-.235E+01 -.133E+01 -.300E+01 0.235E+01 0.133E+01 0.299E+01 0.115E-02 0.201E-02 0.389E-01 -.760E-03 -.743E-03 -.132E-02
0.196E+01 -.637E+00 -.210E+01 -.194E+01 0.597E+00 0.210E+01 -.186E-01 0.272E-01 -.566E-02 0.273E-03 -.119E-03 -.416E-03
0.593E+01 0.594E+00 0.220E+00 -.592E+01 -.640E+00 -.196E+00 -.146E-01 0.208E-01 -.199E-01 0.334E-03 0.548E-03 -.636E-03
0.267E+01 -.796E-01 -.196E+01 -.271E+01 0.870E-01 0.190E+01 -.200E-01 -.272E-01 0.401E-02 0.534E-03 -.314E-04 -.264E-03
-.991E+00 -.586E+00 0.609E+00 0.984E+00 0.639E+00 -.613E+00 -.526E-02 -.275E-01 0.291E-02 -.143E-02 0.195E-03 -.208E-02
0.161E+01 -.369E+00 0.110E+01 -.162E+01 0.303E+00 -.110E+01 0.749E-02 -.104E-02 -.705E-02 -.161E-02 0.178E-02 0.963E-03
0.139E+01 -.139E+01 -.314E+01 -.145E+01 0.138E+01 0.306E+01 0.298E-01 0.389E-01 0.116E-01 0.434E-04 0.118E-02 -.189E-02
0.285E+01 0.548E+00 -.231E+01 -.277E+01 -.526E+00 0.222E+01 -.275E-01 -.363E-01 0.472E-02 -.160E-02 -.151E-02 0.109E-02
0.483E+01 0.106E+00 0.972E+00 -.477E+01 -.161E+00 -.878E+00 0.916E-02 0.349E-01 -.460E-01 -.179E-02 -.421E-03 -.173E-02
-.133E+01 0.619E+00 -.785E+00 0.143E+01 -.652E+00 0.864E+00 0.103E-01 0.883E-01 0.153E-01 -.645E-03 -.137E-02 -.314E-02
-.167E+01 -.156E+01 -.255E+01 0.162E+01 0.159E+01 0.253E+01 -.203E-01 -.484E-01 0.338E-01 0.647E-03 -.196E-02 -.194E-02
0.462E+01 -.899E+00 0.352E+01 -.459E+01 0.952E+00 -.351E+01 0.209E-01 -.356E-01 0.302E-01 -.142E-02 0.228E-03 0.126E-02
-.427E+01 0.155E+01 0.314E+01 0.429E+01 -.155E+01 -.310E+01 -.349E-01 -.391E-01 0.770E-02 0.401E-03 0.324E-02 0.534E-03
-----------------------------------------------------------------------------------------------
-.190E+00 -.572E-01 0.140E+01 -.622E-14 -.866E-14 -.266E-14 0.192E+00 0.432E-01 -.140E+01 0.858E-04 -.819E-02 0.145E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39134 12.35315 6.14012 -0.011425 -0.029370 0.039695
14.48650 7.07329 9.79817 -0.018625 0.034103 0.076173
6.69305 5.37333 5.16050 -0.035412 -0.014354 0.015909
1.91713 3.37857 11.49870 0.012991 -0.039839 -0.053231
4.35283 1.07211 5.30305 -0.033314 -0.021374 -0.030350
7.65946 2.88051 10.58037 0.065684 0.035384 0.036263
4.77622 -0.85865 11.78511 -0.072447 0.025736 -0.098685
10.10148 0.08137 6.67853 0.032929 -0.067883 -0.003279
0.01971 8.50285 3.79021 0.029338 -0.029786 0.026665
2.81821 5.44307 4.29624 -0.008838 0.017203 -0.006421
1.16661 7.52823 3.47341 0.035481 -0.003266 -0.021502
8.05269 7.86675 1.73657 -0.045492 0.036698 -0.017033
5.70340 1.66771 4.85958 -0.030227 0.016490 -0.013215
11.93985 12.36480 11.62022 0.046708 -0.073385 0.031483
1.78912 8.44990 0.29097 -0.021082 0.161984 0.020905
4.58632 8.74157 4.05046 -0.048077 0.038096 -0.029163
3.68416 7.35049 8.34600 0.007514 -0.001313 0.027300
10.47805 8.93113 10.55923 -0.000590 -0.012610 -0.010290
14.29795 4.29817 5.37544 -0.002712 -0.023408 0.003466
13.11231 2.81091 8.60201 -0.056321 -0.019063 -0.061424
10.55925 5.01920 6.13234 -0.013229 0.026358 -0.003155
11.88928 3.17100 2.36169 -0.001645 -0.064212 -0.008606
-0.07996 11.01031 9.77357 -0.021030 0.026865 -0.067185
11.33996 5.19075 10.78759 0.046852 -0.014290 -0.083344
12.36224 8.21594 6.93555 0.061344 -0.020113 0.046322
6.90100 9.82194 8.25767 0.107914 0.054546 0.090594
7.78001 6.75518 8.92911 -0.064770 -0.021771 0.009909
12.66189 -0.78162 3.07787 0.045611 0.018543 0.038216
8.03931 1.77693 3.07663 -0.007130 -0.035970 0.043984
-----------------------------------------------------------------------------------
total drift: 0.001713 -0.022236 0.000679
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.2219470745 eV
energy without entropy= -20.6501668781 energy(sigma->0) = -21.03135368
d Force = 0.8133897E-01[ 0.865E-01, 0.762E-01] d Energy = 0.8096845E-01 0.371E-03
d Force =-0.1417366E+01[-0.147E+01,-0.136E+01] d Ewald =-0.1417552E+01 0.186E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.806E-02 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 159.1622
eigenvalue spectrum of G is978.6050541.2698256.2498105.2368105.2368 54.1725 54.1725 35.6435 29.5028 21.7973
12.3899 12.3899 8.9989 12.6058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9753598E-02 (-0.1003565E+01)
number of electron 63.9999979 magnetization
augmentation part -0.5478690 magnetization
free energy = -0.212122030606E+02 energy without entropy= -0.206414515896E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2584527E+00 (-0.7498244E-01)
number of electron 63.9999979 magnetization
augmentation part -0.6185021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0211
0.0211
free energy = -0.214706558025E+02 energy without entropy= -0.210228134739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.2663761E+00 (-0.5761859E-01)
number of electron 63.9999980 magnetization
augmentation part -0.6069867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0493
0.0783 0.0203
free energy = -0.212042797141E+02 energy without entropy= -0.206208695233E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4585706E-01 (-0.1347963E-01)
number of electron 63.9999977 magnetization
augmentation part -0.4949118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1080
0.2826 0.0232 0.0180
free energy = -0.212501367726E+02 energy without entropy= -0.206860620784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.3280221E-02 (-0.1426779E-01)
number of electron 63.9999981 magnetization
augmentation part -0.4109251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1176
0.3961 0.0357 0.0209 0.0178
free energy = -0.212468565513E+02 energy without entropy= -0.207392642894E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1054885E-01 (-0.7800739E-02)
number of electron 63.9999978 magnetization
augmentation part -0.6269345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1423
0.5464 0.1001 0.0273 0.0204 0.0173
free energy = -0.212363076983E+02 energy without entropy= -0.206574260395E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3278594E-02 (-0.7489948E-02)
number of electron 63.9999981 magnetization
augmentation part -0.5839134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1337
0.5952 0.1166 0.0288 0.0244 0.0173 0.0196
free energy = -0.212395862922E+02 energy without entropy= -0.206624354596E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 8) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) : 0.8819552E-02 (-0.5073291E-02)
number of electron 63.9999980 magnetization
augmentation part -0.5318080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1390
0.6355 0.1707 0.0809 0.0283 0.0173 0.0209 0.0194
free energy = -0.212307667397E+02 energy without entropy= -0.206638290489E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 9) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1731379E-02 (-0.1733844E-02)
number of electron 63.9999979 magnetization
augmentation part -0.5468152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1426
0.5961 0.2634 0.1208 0.0748 0.0283 0.0173 0.0211 0.0192
free energy = -0.212290353604E+02 energy without entropy= -0.206594021307E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 10) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4900153E-03 (-0.4652643E-03)
number of electron 63.9999980 magnetization
augmentation part -0.5480074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1748
0.5798 0.5798 0.1585 0.0961 0.0736 0.0282 0.0173 0.0211 0.0192
free energy = -0.212295253757E+02 energy without entropy= -0.206587342343E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.2248114E-05 (-0.3187920E-03)
number of electron 63.9999979 magnetization
augmentation part -0.5474597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2276
0.8436 0.8436 0.2011 0.1376 0.0917 0.0720 0.0282 0.0173 0.0211 0.0192
free energy = -0.212295231276E+02 energy without entropy= -0.206588596372E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1383464E-03 (-0.2392104E-03)
number of electron 63.9999979 magnetization
augmentation part -0.5481213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2578
1.0316 1.0316 0.2616 0.1582 0.1117 0.0826 0.0729 0.0282 0.0173 0.0211
0.0192
free energy = -0.212293847813E+02 energy without entropy= -0.206588496163E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1018380E-03 (-0.1415948E-03)
number of electron 63.9999979 magnetization
augmentation part -0.5523878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2925
1.2437 1.2437 0.3695 0.1854 0.1367 0.0926 0.0796 0.0724 0.0282 0.0173
0.0211 0.0192
free energy = -0.212292829432E+02 energy without entropy= -0.206564498396E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3808259E-05 (-0.9488158E-04)
number of electron 63.9999979 magnetization
augmentation part -0.5534233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3091
1.7776 1.0097 0.4329 0.2040 0.1485 0.1201 0.0282 0.0173 0.0211 0.0192
0.0915 0.0729 0.0750
free energy = -0.212292791349E+02 energy without entropy= -0.206565491806E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 15) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1581893E-04 (-0.6129629E-04)
number of electron 63.9999979 magnetization
augmentation part -0.5538560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3135
1.9732 0.9570 0.4902 0.2503 0.1698 0.1366 0.0282 0.0173 0.0192 0.0211
0.0979 0.0812 0.0760 0.0712
free energy = -0.212292949539E+02 energy without entropy= -0.206567332668E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1792188E-04 (-0.4507466E-04)
number of electron 63.9999979 magnetization
augmentation part -0.5538429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3190
2.0659 0.9150 0.5306 0.3840 0.1961 0.1570 0.1326 0.0282 0.0173 0.0211
0.0192 0.0935 0.0808 0.0737 0.0706
free energy = -0.212292770320E+02 energy without entropy= -0.206566821988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 17) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) : 0.4292442E-06 (-0.1766674E-04)
number of electron 63.9999979 magnetization
augmentation part -0.5524997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3303
2.1349 0.7909 0.7909 0.5072 0.2252 0.1745 0.1348 0.1213 0.0282 0.0173
0.0192 0.0211 0.0939 0.0812 0.0733 0.0705
free energy = -0.212292766028E+02 energy without entropy= -0.206568196529E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2385883E-05 (-0.1100278E-04)
number of electron 63.9999979 magnetization
augmentation part -0.5524050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3540
2.2371 1.0050 1.0050 0.5073 0.2565 0.1976 0.1456 0.1456 0.0282 0.0173
0.0211 0.0192 0.1142 0.0927 0.0811 0.0734 0.0705
free energy = -0.212292789886E+02 energy without entropy= -0.206571709250E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.6498958E-06 (-0.5899455E-05)
number of electron 63.9999979 magnetization
augmentation part -0.5524050 magnetization
free energy = -0.212292783387E+02 energy without entropy= -0.206573844636E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8057 2 -74.0091 3 -73.9820 4 -96.2035 5 -95.6828
6 -96.1172 7 -96.1020 8 -96.3363 9 -95.7005 10 -78.8814
11 -40.8199 12 -40.5148 13 -41.0938 14 -40.5994 15 -40.2585
16 -40.4563 17 -40.5862 18 -40.7017 19 -40.7392 20 -40.6008
21 -40.6798 22 -40.6179 23 -40.6496 24 -40.6625 25 -40.5015
26 -40.2748 27 -40.6565 28 -40.3711 29 -40.1232
E-fermi : -4.7850 XC(G=0): -3.4192 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6334 2.00000
2 -16.2697 2.00000
3 -16.2623 2.00000
4 -16.2172 2.00000
5 -12.5959 2.00000
6 -12.4089 2.00000
7 -11.7271 2.00000
8 -11.7209 2.00000
9 -11.6602 2.00000
10 -11.5970 2.00000
11 -7.2435 2.00000
12 -7.0433 2.00000
13 -5.3038 2.00151
14 -5.2463 2.00527
15 -5.2021 2.01202
16 -5.0911 2.05257
17 -5.0746 2.05981
18 -5.0542 2.06711
19 -5.0385 2.07038
20 -5.0066 2.06601
21 -4.9541 2.00163
22 -4.9406 1.96845
23 -4.9217 1.90788
24 -4.8857 1.74372
25 -4.8851 1.74056
26 -4.8669 1.63267
27 -4.8542 1.54865
28 -4.8447 1.48109
29 -4.8147 1.24800
30 -4.8112 1.21963
31 -4.8037 1.15706
32 -4.7972 1.10307
33 -4.7773 0.93483
34 -4.7639 0.82237
35 -4.7592 0.78324
36 -4.7458 0.67486
37 -4.7225 0.49835
38 -4.7047 0.37711
39 -4.6951 0.31741
40 -4.6833 0.25031
41 -4.6666 0.16693
42 -4.6594 0.13551
43 -4.6477 0.08971
44 -4.6320 0.03883
45 -4.6171 0.00102
46 -4.6006 -0.03016
47 -4.5804 -0.05470
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6333 2.00000
2 -16.2697 2.00000
3 -16.2623 2.00000
4 -16.2172 2.00000
5 -12.5959 2.00000
6 -12.4089 2.00000
7 -11.7271 2.00000
8 -11.7208 2.00000
9 -11.6602 2.00000
10 -11.5971 2.00000
11 -7.2434 2.00000
12 -7.0432 2.00000
13 -5.3269 2.00086
14 -5.2573 2.00421
15 -5.1384 2.03146
16 -5.1352 2.03276
17 -5.0956 2.05049
18 -5.0446 2.06943
19 -5.0326 2.07086
20 -4.9723 2.03442
21 -4.9470 1.98514
22 -4.9304 1.93773
23 -4.9221 1.90937
24 -4.9021 1.82645
25 -4.8740 1.67663
26 -4.8682 1.64066
27 -4.8459 1.48990
28 -4.8355 1.41229
29 -4.8225 1.31074
30 -4.8053 1.17065
31 -4.8037 1.15738
32 -4.7886 1.02989
33 -4.7737 0.90437
34 -4.7573 0.76797
35 -4.7526 0.72929
36 -4.7405 0.63316
37 -4.7357 0.59632
38 -4.7259 0.52279
39 -4.7093 0.40717
40 -4.7001 0.34801
41 -4.6709 0.18729
42 -4.6646 0.15823
43 -4.6311 0.03639
44 -4.6212 0.01047
45 -4.6148 -0.00404
46 -4.6018 -0.02813
47 -4.5859 -0.04930
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6333 2.00000
2 -16.2697 2.00000
3 -16.2623 2.00000
4 -16.2172 2.00000
5 -12.5959 2.00000
6 -12.4089 2.00000
7 -11.7270 2.00000
8 -11.7209 2.00000
9 -11.6602 2.00000
10 -11.5970 2.00000
11 -7.2435 2.00000
12 -7.0432 2.00000
13 -5.3019 2.00158
14 -5.2327 2.00687
15 -5.1782 2.01782
16 -5.1620 2.02279
17 -5.0824 2.05648
18 -5.0604 2.06516
19 -5.0277 2.07087
20 -4.9816 2.04649
21 -4.9621 2.01757
22 -4.9392 1.96430
23 -4.9021 1.82665
24 -4.8858 1.74430
25 -4.8818 1.72224
26 -4.8651 1.62146
27 -4.8590 1.58093
28 -4.8348 1.40731
29 -4.8223 1.30956
30 -4.8119 1.22545
31 -4.7980 1.10957
32 -4.7836 0.98823
33 -4.7752 0.91735
34 -4.7631 0.81576
35 -4.7489 0.70006
36 -4.7301 0.55389
37 -4.7256 0.52116
38 -4.7179 0.46563
39 -4.7121 0.42582
40 -4.6837 0.25237
41 -4.6744 0.20410
42 -4.6599 0.13779
43 -4.6341 0.04484
44 -4.6259 0.02224
45 -4.6193 0.00595
46 -4.6180 0.00299
47 -4.5711 -0.06187
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6332 2.00000
2 -16.2697 2.00000
3 -16.2623 2.00000
4 -16.2172 2.00000
5 -12.5959 2.00000
6 -12.4089 2.00000
7 -11.7270 2.00000
8 -11.7208 2.00000
9 -11.6602 2.00000
10 -11.5971 2.00000
11 -7.2434 2.00000
12 -7.0432 2.00000
13 -5.3161 2.00112
14 -5.2538 2.00452
15 -5.1903 2.01468
16 -5.1293 2.03526
17 -5.0604 2.06518
18 -5.0467 2.06899
19 -5.0329 2.07085
20 -4.9881 2.05329
21 -4.9548 2.00307
22 -4.9299 1.93607
23 -4.9069 1.84855
24 -4.8880 1.75621
25 -4.8688 1.64440
26 -4.8574 1.57045
27 -4.8478 1.50305
28 -4.8284 1.35730
29 -4.8199 1.28985
30 -4.8071 1.18521
31 -4.8045 1.16360
32 -4.7820 0.97435
33 -4.7814 0.96966
34 -4.7684 0.85981
35 -4.7611 0.79939
36 -4.7414 0.64061
37 -4.7320 0.56815
38 -4.7189 0.47294
39 -4.7097 0.40977
40 -4.7031 0.36726
41 -4.6804 0.23482
42 -4.6576 0.12798
43 -4.6448 0.07942
44 -4.6353 0.04872
45 -4.6251 0.02019
46 -4.5853 -0.04994
47 -4.5701 -0.06251
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.696 -0.322 -0.011 -0.009 0.017 0.001 0.002 -0.003
-0.322 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000
-0.011 0.009 1.017 0.027 0.013 -0.001 -0.001 -0.000
-0.009 0.005 0.027 1.000 -0.009 -0.001 -0.002 0.001
0.017 -0.011 0.013 -0.009 1.026 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.63422 -182.55044 -343.76984 -37.28608 -11.77546 1.38414
Hartree 326.53780 395.62275 261.08613 -26.79419 -11.42068 11.04806
E(xc) -193.35416 -193.25704 -193.39413 0.01449 -0.07018 -0.02702
Local -720.90085 -846.31883 -539.09530 67.75702 23.63148 -3.99272
n-local 173.63418 167.87576 163.73864 -1.45859 0.23098 -3.92151
augment -34.85767 -33.56771 -32.37662 0.30788 -0.00466 1.02242
Kinetic 668.03873 668.72168 664.46318 -2.90724 0.74396 -4.96278
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0668956 -18.0045402 -13.8786692 -0.3667078 1.3354477 0.5505833
in kB -11.9175999 -13.3548455 -10.2944857 -0.2720051 0.9905666 0.4083945
external PRESSURE = -11.8556437 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.115E+02 -.102E+01 -.433E+01 -.116E+02 0.127E+01 0.439E+01 0.115E+00 -.269E+00 -.425E-01 0.475E-02 -.663E-02 0.380E-02
0.101E+02 -.138E+01 -.397E+01 -.102E+02 0.151E+01 0.373E+01 0.130E+00 -.123E+00 0.334E+00 0.247E-02 0.123E-01 -.247E-02
-.295E+02 -.832E+01 -.102E+01 0.295E+02 0.865E+01 0.881E+00 -.150E-01 -.336E+00 0.155E+00 0.151E-01 -.184E-02 0.261E-02
0.102E+01 0.527E+01 0.171E+01 -.122E+01 -.509E+01 -.144E+01 0.196E+00 -.194E+00 -.320E+00 0.275E-03 0.240E-03 -.386E-02
0.504E+01 0.168E+02 -.611E+01 -.779E+01 -.185E+02 0.770E+01 0.266E+01 0.173E+01 -.161E+01 0.861E-03 -.445E-02 0.600E-02
-.682E+01 -.190E+01 -.450E+01 0.692E+01 0.186E+01 0.429E+01 -.604E-01 0.340E-01 0.271E+00 0.300E-02 0.304E-02 -.414E-02
-.696E+01 0.397E+01 0.150E+01 0.718E+01 -.427E+01 -.119E+01 -.261E+00 0.356E+00 -.406E+00 -.237E-02 -.471E-02 -.289E-02
0.193E+01 0.341E+01 0.569E+00 -.190E+01 -.328E+01 -.531E+00 -.190E-01 -.178E+00 -.527E-01 -.435E-04 -.541E-03 -.478E-03
0.308E+02 -.160E+02 0.349E+01 -.334E+02 0.177E+02 -.248E+01 0.263E+01 -.170E+01 -.960E+00 -.221E-02 0.256E-02 0.515E-02
0.229E+01 0.680E+01 0.402E+01 -.197E+01 -.652E+01 -.378E+01 -.311E+00 -.268E+00 -.252E+00 0.399E-02 -.858E-03 0.862E-02
-.799E+01 0.615E+01 0.759E+01 0.103E+02 -.809E+01 -.824E+01 -.228E+01 0.193E+01 0.621E+00 -.288E-02 0.375E-02 -.806E-04
-.296E+01 -.106E+01 0.151E+01 0.293E+01 0.108E+01 -.151E+01 -.168E-01 0.246E-01 -.196E-01 0.450E-03 -.138E-02 0.174E-02
-.192E+02 -.339E+01 0.571E+01 0.218E+02 0.457E+01 -.660E+01 -.258E+01 -.114E+01 0.858E+00 -.456E-02 -.234E-02 0.298E-02
0.154E+01 0.204E+00 -.109E+01 -.148E+01 -.277E+00 0.115E+01 -.170E-01 0.786E-02 -.147E-01 0.111E-02 -.131E-02 -.235E-02
-.155E+01 -.167E+01 0.137E+01 0.151E+01 0.177E+01 -.142E+01 0.118E-01 0.446E-01 0.552E-01 -.800E-03 0.126E-02 -.130E-02
-.476E+01 -.438E+01 0.118E+01 0.474E+01 0.430E+01 -.119E+01 -.248E-01 0.105E+00 -.214E-01 0.924E-03 0.222E-02 0.155E-02
-.233E+01 -.139E+01 -.302E+01 0.234E+01 0.138E+01 0.300E+01 0.970E-03 0.214E-02 0.387E-01 -.596E-03 0.248E-02 -.118E-03
0.190E+01 -.621E+00 -.205E+01 -.189E+01 0.584E+00 0.205E+01 -.186E-01 0.276E-01 -.555E-02 0.165E-02 -.593E-03 -.162E-02
0.592E+01 0.567E+00 0.224E+00 -.591E+01 -.615E+00 -.199E+00 -.146E-01 0.205E-01 -.198E-01 -.237E-02 0.149E-03 0.141E-02
0.266E+01 0.585E-01 -.192E+01 -.270E+01 -.369E-01 0.186E+01 -.196E-01 -.266E-01 0.483E-02 -.775E-03 -.132E-02 -.254E-02
-.927E+00 -.585E+00 0.598E+00 0.930E+00 0.644E+00 -.601E+00 -.474E-02 -.267E-01 0.303E-02 -.124E-02 0.167E-03 -.298E-03
0.163E+01 -.404E+00 0.109E+01 -.164E+01 0.332E+00 -.110E+01 0.726E-02 -.147E-02 -.774E-02 -.162E-02 0.178E-02 0.225E-02
0.143E+01 -.138E+01 -.305E+01 -.148E+01 0.137E+01 0.298E+01 0.294E-01 0.387E-01 0.122E-01 0.267E-03 -.173E-02 -.278E-02
0.290E+01 0.504E+00 -.229E+01 -.282E+01 -.489E+00 0.220E+01 -.269E-01 -.367E-01 0.421E-02 -.117E-02 0.880E-03 -.111E-02
0.489E+01 0.345E-01 0.826E+00 -.483E+01 -.109E+00 -.754E+00 0.127E-01 0.321E-01 -.491E-01 -.644E-03 0.860E-03 0.101E-02
-.130E+01 0.547E+00 -.781E+00 0.141E+01 -.612E+00 0.860E+00 0.116E-01 0.845E-01 0.150E-01 -.164E-02 0.192E-02 -.252E-02
-.173E+01 -.146E+01 -.259E+01 0.167E+01 0.153E+01 0.255E+01 -.208E-01 -.418E-01 0.317E-01 0.752E-03 -.130E-02 -.182E-02
0.466E+01 -.878E+00 0.356E+01 -.463E+01 0.931E+00 -.355E+01 0.213E-01 -.368E-01 0.305E-01 -.258E-03 -.136E-02 0.161E-02
-.427E+01 0.153E+01 0.312E+01 0.430E+01 -.154E+01 -.308E+01 -.344E-01 -.393E-01 0.859E-02 -.687E-03 0.138E-02 0.178E-02
-----------------------------------------------------------------------------------------------
-.113E+00 -.339E-01 0.134E+01 0.240E-13 0.422E-14 0.000E+00 0.103E+00 0.203E-01 -.134E+01 0.118E-01 0.460E-02 0.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39556 12.35734 6.10905 -0.007660 -0.029255 0.020400
14.49627 7.04996 9.81024 -0.001856 0.017504 0.091798
6.68079 5.37289 5.16115 -0.051496 -0.013943 0.013215
1.91291 3.39430 11.50464 0.003632 -0.016296 -0.055276
4.34503 1.08224 5.30100 -0.085224 -0.032251 -0.012382
7.65627 2.87166 10.58870 0.049226 -0.000100 0.051092
4.79520 -0.84301 11.79073 -0.047674 0.050212 -0.099401
10.09409 0.08717 6.66612 0.018359 -0.049447 -0.016085
0.01187 8.49847 3.80729 -0.012194 -0.009608 0.060975
2.82648 5.43661 4.29923 0.009246 0.008805 -0.004499
1.16178 7.53622 3.46986 0.047147 -0.010901 -0.026278
8.04859 7.87022 1.73418 -0.046234 0.038172 -0.018446
5.69666 1.66555 4.85756 0.015494 0.037549 -0.033801
11.92232 12.38341 11.65304 0.043874 -0.066447 0.042180
1.78782 8.45559 0.28988 -0.029936 0.145523 0.004010
4.58443 8.74034 4.04778 -0.045775 0.032494 -0.029413
3.68748 7.35383 8.34674 0.006898 -0.004486 0.026782
10.48517 8.94138 10.56101 -0.003234 -0.009564 -0.005502
14.28942 4.29599 5.37563 -0.006270 -0.026741 0.006548
13.11090 2.82445 8.60437 -0.059086 -0.005980 -0.054893
10.55969 5.02188 6.13287 -0.002370 0.033395 -0.000768
11.89288 3.15906 2.35911 -0.000982 -0.072023 -0.016099
-0.09291 11.01301 9.78035 -0.018707 0.025033 -0.056593
11.34220 5.17722 10.77426 0.057402 -0.020324 -0.089196
12.39271 8.17575 6.89852 0.071908 -0.041540 0.023672
6.92088 9.80985 8.26363 0.119036 0.021975 0.091261
7.76498 6.77538 8.92220 -0.072534 0.025442 -0.005488
12.66962 -0.78609 3.08759 0.052655 0.014613 0.042872
8.04029 1.76823 3.08019 -0.003641 -0.041812 0.049316
-----------------------------------------------------------------------------------
total drift: 0.001991 -0.008957 0.011519
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.2292783387 eV
energy without entropy= -20.6573844636 energy(sigma->0) = -21.03864705
d Force = 0.7388287E-02[ 0.122E-01, 0.257E-02] d Energy = 0.7331264E-02 0.570E-04
d Force =-0.8612524E+00[-0.895E+00,-0.828E+00] d Ewald =-0.8612785E+00 0.261E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.829E-02 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 94.3955
eigenvalue spectrum of G is526.4381147.9761131.3629131.3629 48.3868 48.3868 31.9519 14.1853 14.1853 20.9190
7.3423 10.2491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2504992E+00 (-0.5647065E+01)
number of electron 64.0000011 magnetization
augmentation part -0.5542713 magnetization
free energy = -0.209787797736E+02 energy without entropy= -0.203999340679E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 531
total energy-change (2. order) :-0.7491136E+00 (-0.2991728E+00)
number of electron 64.0000006 magnetization
augmentation part -0.2750482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0523
0.0523
free energy = -0.217278933484E+02 energy without entropy= -0.213150940372E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) : 0.4904999E+00 (-0.1048539E+00)
number of electron 64.0000016 magnetization
augmentation part -0.5346505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0710
0.1159 0.0261
free energy = -0.212373934188E+02 energy without entropy= -0.207618897774E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.1234653E-01 (-0.1080851E+00)
number of electron 64.0000008 magnetization
augmentation part -0.8450326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1083
0.2705 0.0355 0.0189
free energy = -0.212497399519E+02 energy without entropy= -0.206917290015E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1343489E+00 (-0.6159090E-01)
number of electron 64.0000006 magnetization
augmentation part -0.5568252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1328
0.4117 0.0695 0.0312 0.0189
free energy = -0.211153910892E+02 energy without entropy= -0.205438079366E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.1103396E+00 (-0.5556889E-01)
number of electron 64.0000023 magnetization
augmentation part -0.2631499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1412
0.5297 0.0989 0.0343 0.0245 0.0184
free energy = -0.212257306572E+02 energy without entropy= -0.207874334681E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 7) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) : 0.1037264E+00 (-0.3791929E-01)
number of electron 64.0000006 magnetization
augmentation part -0.6341361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1450
0.5856 0.1353 0.0739 0.0338 0.0184 0.0229
free energy = -0.211220042710E+02 energy without entropy= -0.205186756199E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 8) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3231480E-01 (-0.2281125E-01)
number of electron 64.0000016 magnetization
augmentation part -0.5636238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1324
0.5961 0.1574 0.0789 0.0343 0.0237 0.0189 0.0179
free energy = -0.211543190702E+02 energy without entropy= -0.206126419262E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 9) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) : 0.5932202E-01 (-0.1640508E-01)
number of electron 64.0000009 magnetization
augmentation part -0.5272481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1424
0.4515 0.3869 0.1295 0.0777 0.0338 0.0232 0.0187 0.0181
free energy = -0.210949970499E+02 energy without entropy= -0.205217092347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1224260E-01 (-0.4429839E-02)
number of electron 64.0000012 magnetization
augmentation part -0.5331895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1759
0.5855 0.5855 0.1432 0.0998 0.0751 0.0338 0.0233 0.0187 0.0180
free energy = -0.211072396497E+02 energy without entropy= -0.205367643612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.9069541E-03 (-0.2825034E-02)
number of electron 64.0000010 magnetization
augmentation part -0.5350195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2348
0.8839 0.8839 0.1900 0.1397 0.0837 0.0731 0.0338 0.0233 0.0187 0.0180
free energy = -0.211063326956E+02 energy without entropy= -0.205300309434E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 12) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.5684180E-03 (-0.1639024E-02)
number of electron 64.0000011 magnetization
augmentation part -0.5446262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2915
1.2131 1.2131 0.2471 0.1613 0.1241 0.0809 0.0727 0.0338 0.0233 0.0187
0.0180
free energy = -0.211057642776E+02 energy without entropy= -0.205264585284E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.5138673E-03 (-0.1158812E-02)
number of electron 64.0000010 magnetization
augmentation part -0.5507993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3013
1.4419 1.2145 0.2789 0.1888 0.1321 0.1129 0.0808 0.0723 0.0338 0.0233
0.0187 0.0180
free energy = -0.211052504103E+02 energy without entropy= -0.205294795482E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2287333E-03 (-0.6406495E-03)
number of electron 64.0000010 magnetization
augmentation part -0.5620953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3103
1.7868 1.0669 0.3341 0.2445 0.1421 0.1257 0.0893 0.0789 0.0724 0.0338
0.0233 0.0187 0.0180
free energy = -0.211050216770E+02 energy without entropy= -0.205202481466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1236653E-03 (-0.4171116E-03)
number of electron 64.0000010 magnetization
augmentation part -0.5578240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3175
1.9465 1.0293 0.4326 0.2884 0.1538 0.1538 0.1160 0.0827 0.0759 0.0721
0.0338 0.0233 0.0180 0.0187
free energy = -0.211048980117E+02 energy without entropy= -0.205244969302E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 16) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1319828E-03 (-0.2429773E-03)
number of electron 64.0000010 magnetization
augmentation part -0.5613857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3340
2.1415 0.9605 0.6180 0.3668 0.2010 0.1646 0.1262 0.1069 0.0829 0.0753
0.0722 0.0338 0.0233 0.0180 0.0187
free energy = -0.211050299945E+02 energy without entropy= -0.205230171660E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1149812E-03 (-0.1768002E-03)
number of electron 64.0000010 magnetization
augmentation part -0.5532811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3461
2.2789 0.8524 0.8524 0.4364 0.2373 0.1803 0.1458 0.1275 0.0338 0.0233
0.0187 0.0180 0.1014 0.0830 0.0722 0.0755
free energy = -0.211049150133E+02 energy without entropy= -0.205250234976E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 18) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.6140792E-04 (-0.8215934E-04)
number of electron 64.0000010 magnetization
augmentation part -0.5520923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3472
2.3389 0.8906 0.8906 0.4780 0.2687 0.2026 0.1451 0.1451 0.0338 0.0233
0.0180 0.0187 0.1167 0.1017 0.0828 0.0722 0.0752
free energy = -0.211048536054E+02 energy without entropy= -0.205253576313E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 19) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3387340E-04 (-0.4118102E-04)
number of electron 64.0000010 magnetization
augmentation part -0.5516835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3632
2.4105 0.9555 0.9555 0.6316 0.3634 0.2432 0.1693 0.1570 0.1264 0.0338
0.0233 0.0180 0.0187 0.1063 0.0952 0.0830 0.0722 0.0753
free energy = -0.211048874787E+02 energy without entropy= -0.205253508601E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 20) ---------------------------------------
eigenvalue-minimisations : 577
total energy-change (2. order) : 0.2346858E-04 (-0.1735963E-04)
number of electron 64.0000010 magnetization
augmentation part -0.5514514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3718
2.4651 1.0393 1.0393 0.6733 0.4002 0.2695 0.2069 0.1695 0.1514 0.0338
0.0233 0.0180 0.0187 0.1275 0.1044 0.0722 0.0753 0.0829 0.0937
free energy = -0.211048640102E+02 energy without entropy= -0.205256617818E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 21) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) : 0.1947195E-05 (-0.6623965E-05)
number of electron 64.0000010 magnetization
augmentation part -0.5514514 magnetization
free energy = -0.211048620630E+02 energy without entropy= -0.205260369976E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8056 2 -74.0067 3 -73.9825 4 -96.2030 5 -95.6766
6 -96.1076 7 -96.1038 8 -96.3292 9 -95.7214 10 -78.8792
11 -40.8367 12 -40.5198 13 -41.0744 14 -40.5987 15 -40.2566
16 -40.4626 17 -40.6007 18 -40.6975 19 -40.7316 20 -40.6032
21 -40.6863 22 -40.6206 23 -40.6437 24 -40.6624 25 -40.5083
26 -40.2864 27 -40.6538 28 -40.3674 29 -40.1316
E-fermi : -4.7860 XC(G=0): -3.4218 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6323 2.00000
2 -16.2706 2.00000
3 -16.2631 2.00000
4 -16.2178 2.00000
5 -12.5817 2.00000
6 -12.4295 2.00000
7 -11.7261 2.00000
8 -11.7220 2.00000
9 -11.6572 2.00000
10 -11.5979 2.00000
11 -7.2368 2.00000
12 -7.0603 2.00000
13 -5.2986 2.00174
14 -5.2367 2.00648
15 -5.1920 2.01448
16 -5.0890 2.05396
17 -5.0686 2.06257
18 -5.0480 2.06892
19 -5.0375 2.07060
20 -5.0060 2.06530
21 -4.9491 1.98797
22 -4.9389 1.96089
23 -4.9222 1.90629
24 -4.8879 1.75046
25 -4.8809 1.71196
26 -4.8668 1.62600
27 -4.8570 1.56126
28 -4.8498 1.51098
29 -4.8177 1.26475
30 -4.8117 1.21610
31 -4.8058 1.16664
32 -4.7976 1.09780
33 -4.7808 0.95628
34 -4.7643 0.81769
35 -4.7608 0.78875
36 -4.7481 0.68614
37 -4.7230 0.49502
38 -4.7079 0.39185
39 -4.6959 0.31690
40 -4.6879 0.27060
41 -4.6689 0.17347
42 -4.6579 0.12550
43 -4.6504 0.09605
44 -4.6330 0.03897
45 -4.6162 -0.00309
46 -4.6024 -0.02881
47 -4.5751 -0.05981
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6322 2.00000
2 -16.2705 2.00000
3 -16.2631 2.00000
4 -16.2178 2.00000
5 -12.5816 2.00000
6 -12.4295 2.00000
7 -11.7261 2.00000
8 -11.7220 2.00000
9 -11.6572 2.00000
10 -11.5979 2.00000
11 -7.2368 2.00000
12 -7.0603 2.00000
13 -5.3165 2.00114
14 -5.2500 2.00498
15 -5.1417 2.03054
16 -5.1286 2.03596
17 -5.0855 2.05552
18 -5.0457 2.06940
19 -5.0312 2.07092
20 -4.9697 2.02902
21 -4.9457 1.97945
22 -4.9302 1.93405
23 -4.9181 1.89080
24 -4.9001 1.81265
25 -4.8712 1.65349
26 -4.8695 1.64283
27 -4.8473 1.49259
28 -4.8336 1.39067
29 -4.8236 1.31252
30 -4.8063 1.17132
31 -4.8049 1.15927
32 -4.7893 1.02846
33 -4.7763 0.91850
34 -4.7603 0.78428
35 -4.7536 0.73025
36 -4.7397 0.61961
37 -4.7377 0.60460
38 -4.7271 0.52468
39 -4.7106 0.40927
40 -4.6992 0.33692
41 -4.6729 0.19245
42 -4.6652 0.15671
43 -4.6312 0.03394
44 -4.6268 0.02205
45 -4.6128 -0.01006
46 -4.6008 -0.03118
47 -4.5898 -0.04609
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6322 2.00000
2 -16.2705 2.00000
3 -16.2631 2.00000
4 -16.2178 2.00000
5 -12.5816 2.00000
6 -12.4295 2.00000
7 -11.7261 2.00000
8 -11.7220 2.00000
9 -11.6572 2.00000
10 -11.5979 2.00000
11 -7.2368 2.00000
12 -7.0602 2.00000
13 -5.2943 2.00192
14 -5.2227 2.00845
15 -5.1707 2.02029
16 -5.1597 2.02388
17 -5.0816 2.05724
18 -5.0554 2.06703
19 -5.0232 2.07044
20 -4.9803 2.04390
21 -4.9574 2.00642
22 -4.9376 1.95719
23 -4.9008 1.81625
24 -4.8868 1.74451
25 -4.8815 1.71535
26 -4.8655 1.61782
27 -4.8570 1.56136
28 -4.8359 1.40816
29 -4.8271 1.33965
30 -4.8141 1.23564
31 -4.7984 1.10529
32 -4.7879 1.01603
33 -4.7784 0.93611
34 -4.7632 0.80874
35 -4.7491 0.69402
36 -4.7307 0.55177
37 -4.7253 0.51213
38 -4.7220 0.48799
39 -4.7121 0.41963
40 -4.6862 0.26116
41 -4.6766 0.21029
42 -4.6646 0.15369
43 -4.6347 0.04393
44 -4.6299 0.03019
45 -4.6214 0.00864
46 -4.6181 0.00107
47 -4.5647 -0.06589
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6321 2.00000
2 -16.2705 2.00000
3 -16.2631 2.00000
4 -16.2177 2.00000
5 -12.5816 2.00000
6 -12.4295 2.00000
7 -11.7261 2.00000
8 -11.7220 2.00000
9 -11.6572 2.00000
10 -11.5979 2.00000
11 -7.2368 2.00000
12 -7.0602 2.00000
13 -5.3048 2.00151
14 -5.2468 2.00531
15 -5.1840 2.01650
16 -5.1317 2.03463
17 -5.0623 2.06484
18 -5.0456 2.06941
19 -5.0227 2.07037
20 -4.9889 2.05315
21 -4.9520 1.99463
22 -4.9288 1.92947
23 -4.9044 1.83272
24 -4.8840 1.72923
25 -4.8676 1.63101
26 -4.8581 1.56835
27 -4.8474 1.49395
28 -4.8267 1.33694
29 -4.8181 1.26791
30 -4.8087 1.19108
31 -4.8033 1.14590
32 -4.7840 0.98364
33 -4.7837 0.98066
34 -4.7696 0.86219
35 -4.7638 0.81348
36 -4.7400 0.62240
37 -4.7358 0.58965
38 -4.7183 0.46234
39 -4.7124 0.42174
40 -4.7058 0.37816
41 -4.6792 0.22389
42 -4.6591 0.13020
43 -4.6459 0.08004
44 -4.6354 0.04594
45 -4.6279 0.02480
46 -4.5884 -0.04762
47 -4.5736 -0.06084
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.697 -0.322 -0.011 -0.010 0.017 0.001 0.002 -0.003
-0.322 0.041 0.009 0.006 -0.011 -0.000 -0.000 0.000
-0.011 0.009 1.017 0.026 0.013 -0.001 -0.001 -0.000
-0.010 0.006 0.026 1.001 -0.009 -0.001 -0.001 0.001
0.017 -0.011 0.013 -0.009 1.029 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.53752 -186.05182 -343.41241 -37.39212 -12.06952 1.39039
Hartree 327.39750 392.13132 260.55338 -26.46893 -11.41909 10.65171
E(xc) -193.35520 -193.25275 -193.38806 0.01697 -0.06888 -0.02058
Local -721.84851 -839.04814 -539.28846 67.65751 24.05152 -3.54729
n-local 173.56504 167.85025 163.90972 -1.59889 0.13118 -3.95505
augment -34.83015 -33.54635 -32.42261 0.34295 0.01614 1.03493
Kinetic 668.32735 668.48537 664.64445 -2.94565 0.69965 -5.14107
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8121964 -17.9628175 -13.9346907 -0.3881626 1.3410035 0.4130383
in kB -11.7286771 -13.3238977 -10.3360396 -0.2879191 0.9946877 0.3063707
external PRESSURE = -11.7962048 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.115E+02 -.850E+00 -.434E+01 -.116E+02 0.109E+01 0.442E+01 0.125E+00 -.269E+00 -.541E-01 -.448E-02 -.392E-03 -.132E-01
0.987E+01 -.139E+01 -.410E+01 -.999E+01 0.147E+01 0.389E+01 0.138E+00 -.443E-01 0.314E+00 -.175E-01 0.871E-02 -.104E-01
-.289E+02 -.844E+01 -.879E+00 0.288E+02 0.876E+01 0.756E+00 0.243E-01 -.339E+00 0.141E+00 0.543E-02 0.623E-02 -.679E-02
0.140E+01 0.537E+01 0.255E+01 -.162E+01 -.521E+01 -.235E+01 0.222E+00 -.176E+00 -.241E+00 0.170E-03 0.419E-02 0.921E-02
0.556E+01 0.167E+02 -.689E+01 -.834E+01 -.184E+02 0.856E+01 0.272E+01 0.166E+01 -.168E+01 0.147E-01 -.100E-01 -.582E-02
-.672E+01 -.189E+01 -.450E+01 0.682E+01 0.187E+01 0.430E+01 -.338E-01 0.245E-01 0.245E+00 -.615E-02 -.653E-02 -.137E-02
-.683E+01 0.399E+01 0.218E+01 0.701E+01 -.427E+01 -.203E+01 -.245E+00 0.337E+00 -.232E+00 0.102E-01 -.129E-01 0.192E-01
0.119E+01 0.362E+01 0.407E+00 -.111E+01 -.353E+01 -.398E+00 -.704E-01 -.136E+00 -.115E-01 -.844E-02 -.561E-03 -.732E-04
0.305E+02 -.163E+02 0.401E+01 -.332E+02 0.181E+02 -.301E+01 0.263E+01 -.179E+01 -.932E+00 0.242E-02 -.828E-03 -.102E-01
0.237E+01 0.636E+01 0.358E+01 -.207E+01 -.607E+01 -.330E+01 -.313E+00 -.312E+00 -.293E+00 0.146E-01 0.181E-01 -.692E-02
-.789E+01 0.643E+01 0.705E+01 0.102E+02 -.840E+01 -.763E+01 -.227E+01 0.196E+01 0.557E+00 -.957E-03 0.341E-02 -.212E-02
-.298E+01 -.107E+01 0.157E+01 0.295E+01 0.108E+01 -.157E+01 -.183E-01 0.257E-01 -.199E-01 -.241E-02 0.399E-02 -.131E-02
-.190E+02 -.329E+01 0.589E+01 0.216E+02 0.442E+01 -.681E+01 -.256E+01 -.111E+01 0.892E+00 0.665E-02 -.191E-02 -.193E-02
0.135E+01 0.297E+00 -.119E+01 -.129E+01 -.364E+00 0.123E+01 -.200E-01 0.662E-02 -.175E-01 -.161E-03 -.464E-02 0.169E-02
-.156E+01 -.162E+01 0.150E+01 0.152E+01 0.172E+01 -.154E+01 0.103E-01 0.420E-01 0.551E-01 -.191E-02 0.188E-02 0.639E-03
-.456E+01 -.432E+01 0.104E+01 0.454E+01 0.426E+01 -.105E+01 -.232E-01 0.106E+00 -.246E-01 0.780E-03 0.260E-02 -.281E-02
-.228E+01 -.140E+01 -.306E+01 0.229E+01 0.141E+01 0.305E+01 0.134E-02 0.467E-02 0.370E-01 -.147E-03 0.182E-03 0.194E-03
0.179E+01 -.608E+00 -.201E+01 -.178E+01 0.573E+00 0.201E+01 -.195E-01 0.284E-01 -.518E-02 0.155E-02 0.216E-03 0.107E-02
0.586E+01 0.643E+00 0.173E+00 -.585E+01 -.685E+00 -.154E+00 -.151E-01 0.220E-01 -.219E-01 -.105E-02 0.186E-02 -.620E-03
0.257E+01 0.123E+00 -.192E+01 -.260E+01 -.118E+00 0.188E+01 -.169E-01 -.266E-01 0.697E-02 -.136E-02 0.295E-02 -.313E-03
-.100E+01 -.559E+00 0.529E+00 0.101E+01 0.626E+00 -.536E+00 -.420E-02 -.270E-01 0.265E-02 0.128E-02 0.233E-03 0.239E-03
0.153E+01 -.295E+00 0.103E+01 -.155E+01 0.240E+00 -.105E+01 0.786E-02 -.265E-03 -.878E-02 0.109E-02 -.110E-02 0.554E-03
0.133E+01 -.136E+01 -.305E+01 -.138E+01 0.135E+01 0.297E+01 0.297E-01 0.371E-01 0.125E-01 -.252E-02 -.564E-02 0.400E-02
0.265E+01 0.365E+00 -.225E+01 -.259E+01 -.365E+00 0.217E+01 -.287E-01 -.364E-01 0.486E-02 0.344E-02 0.575E-02 -.814E-03
0.474E+01 -.739E-01 0.823E+00 -.469E+01 -.728E-02 -.752E+00 0.115E-01 0.320E-01 -.462E-01 0.271E-02 -.118E-02 0.401E-02
-.129E+01 0.473E+00 -.930E+00 0.140E+01 -.543E+00 0.992E+00 0.130E-01 0.842E-01 0.135E-01 0.120E-02 0.326E-03 0.211E-02
-.168E+01 -.156E+01 -.259E+01 0.163E+01 0.161E+01 0.255E+01 -.220E-01 -.445E-01 0.316E-01 0.646E-04 0.352E-02 0.116E-02
0.454E+01 -.864E+00 0.347E+01 -.451E+01 0.914E+00 -.346E+01 0.222E-01 -.357E-01 0.299E-01 0.620E-03 -.680E-03 -.374E-02
-.436E+01 0.153E+01 0.319E+01 0.439E+01 -.153E+01 -.315E+01 -.358E-01 -.402E-01 0.833E-02 -.910E-03 -.314E-02 0.108E-02
-----------------------------------------------------------------------------------------------
-.278E+00 -.205E-01 0.127E+01 0.799E-14 0.151E-13 -.355E-14 0.254E+00 -.115E-01 -.124E+01 0.190E-01 0.146E-01 -.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.38776 12.37624 6.10067 -0.006628 -0.030482 0.018349
14.49447 7.03756 9.74439 0.006619 0.045740 0.088664
6.72760 5.37757 5.13733 -0.034222 -0.014702 0.011322
1.94189 3.38141 11.58652 0.005197 -0.015322 -0.039701
4.37954 1.08175 5.32409 -0.039096 -0.021755 -0.023915
7.59926 2.85266 10.54661 0.062273 0.001702 0.040413
4.85098 -0.89525 11.91953 -0.052376 0.043945 -0.061555
10.06161 0.13988 6.68971 0.002093 -0.042435 -0.002735
-0.00472 8.50750 3.77985 0.005950 -0.030518 0.059328
2.84226 5.42823 4.29239 0.002167 -0.002352 -0.016496
1.14056 7.52801 3.47614 0.043761 -0.005393 -0.023118
8.08978 7.84617 1.73889 -0.050520 0.043768 -0.020830
5.73152 1.65470 4.85900 -0.021991 0.019092 -0.025698
11.87166 12.44437 11.60299 0.034717 -0.064310 0.025243
1.82920 8.34790 0.26672 -0.034211 0.144091 0.012204
4.61832 8.72970 4.06139 -0.039820 0.040724 -0.044991
3.67585 7.38248 8.31206 0.009031 0.008727 0.022230
10.48793 8.96919 10.57913 -0.005364 -0.005626 -0.002806
14.28708 4.32824 5.37209 -0.007206 -0.017352 -0.003636
13.14884 2.81879 8.66795 -0.053503 -0.018502 -0.037101
10.58170 5.02423 6.12816 -0.000748 0.041210 -0.004183
11.88091 3.22067 2.33133 -0.005164 -0.056063 -0.028616
-0.08432 11.01119 9.79707 -0.018220 0.019080 -0.062194
11.30264 5.17456 10.84417 0.041318 -0.030210 -0.071318
12.31621 8.19826 6.88860 0.066406 -0.049769 0.029234
6.84951 9.76704 8.18893 0.123535 0.015069 0.077345
7.81333 6.75240 8.92310 -0.074442 0.008161 -0.004354
12.61905 -0.79282 3.05932 0.053221 0.015019 0.039374
8.03899 1.79625 3.05881 -0.012780 -0.041537 0.049540
-----------------------------------------------------------------------------------
total drift: -0.004778 -0.017382 0.004357
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.1048620630 eV
energy without entropy= -20.5260369976 energy(sigma->0) = -20.91192037
d Force =-0.1237511E+00[-0.116E+00,-0.132E+00] d Energy =-0.1244163E+00 0.665E-03
d Force = 0.3045888E+01[ 0.288E+01, 0.321E+01] d Ewald = 0.3047240E+01-0.135E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.711E-02 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 118.1640
eigenvalue spectrum of G is872.2280100.8086 84.2663 84.2663 47.1746 39.7509 23.5096 15.1367 15.1367 8.7634
8.7634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.5887170E-02 (-0.3363322E-01)
number of electron 64.0000009 magnetization
augmentation part -0.5525737 magnetization
free energy = -0.210989768405E+02 energy without entropy= -0.205203135326E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.6122588E-02 (-0.2184475E-02)
number of electron 64.0000008 magnetization
augmentation part -0.5143973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0275
0.0275
free energy = -0.211050994284E+02 energy without entropy= -0.205319728344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) : 0.5333831E-02 (-0.2074064E-02)
number of electron 64.0000010 magnetization
augmentation part -0.5449894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0615
0.1047 0.0184
free energy = -0.210997655971E+02 energy without entropy= -0.205250585632E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1174106E-02 (-0.1095513E-02)
number of electron 64.0000008 magnetization
augmentation part -0.5897400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0730
0.1749 0.0268 0.0174
free energy = -0.211009397033E+02 energy without entropy= -0.205134273908E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) : 0.1708461E-02 (-0.5118925E-03)
number of electron 64.0000009 magnetization
augmentation part -0.5526272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0772
0.2102 0.0556 0.0172 0.0258
free energy = -0.210992312420E+02 energy without entropy= -0.205202362256E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9137209E-03 (-0.3114728E-03)
number of electron 64.0000009 magnetization
augmentation part -0.5393440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1128
0.3829 0.1163 0.0283 0.0171 0.0195
free energy = -0.211001449629E+02 energy without entropy= -0.205248655180E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.5321267E-03 (-0.2705854E-03)
number of electron 64.0000009 magnetization
augmentation part -0.5514984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1291
0.5161 0.1320 0.0629 0.0275 0.0170 0.0192
free energy = -0.210996128363E+02 energy without entropy= -0.205213933412E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 8) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.7351091E-03 (-0.3009994E-03)
number of electron 64.0000008 magnetization
augmentation part -0.5681253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1369
0.6413 0.1500 0.0846 0.0276 0.0198 0.0170 0.0177
free energy = -0.211003479454E+02 energy without entropy= -0.205142722802E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 9) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) : 0.1182224E-02 (-0.2253295E-03)
number of electron 64.0000009 magnetization
augmentation part -0.5501556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1494
0.6636 0.2327 0.1390 0.0782 0.0276 0.0195 0.0170 0.0176
free energy = -0.210991657214E+02 energy without entropy= -0.205208282662E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3718148E-03 (-0.3880667E-04)
number of electron 64.0000009 magnetization
augmentation part -0.5511929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1886
0.6379 0.6379 0.1474 0.1150 0.0773 0.0276 0.0196 0.0170 0.0176
free energy = -0.210995375362E+02 energy without entropy= -0.205212084887E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 11) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.2143787E-04 (-0.2717055E-04)
number of electron 64.0000009 magnetization
augmentation part -0.5523204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2451
0.9518 0.9518 0.1590 0.1413 0.0902 0.0753 0.0276 0.0196 0.0170 0.0176
free energy = -0.210995589740E+02 energy without entropy= -0.205198184014E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 12) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1207198E-04 (-0.1710162E-04)
number of electron 64.0000009 magnetization
augmentation part -0.5510561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2943
1.4688 1.0450 0.2121 0.1584 0.1156 0.0821 0.0733 0.0276 0.0196 0.0170
0.0176
free energy = -0.210995469021E+02 energy without entropy= -0.205207257178E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1613125E-04 (-0.7227005E-05)
number of electron 64.0000009 magnetization
augmentation part -0.5513925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3118
1.8473 0.9786 0.2428 0.1899 0.1370 0.1109 0.0805 0.0724 0.0276 0.0196
0.0170 0.0176
free energy = -0.210995307708E+02 energy without entropy= -0.205208494684E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 14) ---------------------------------------
eigenvalue-minimisations : 275
total energy-change (2. order) : 0.3271980E-05 (-0.2544974E-05)
number of electron 64.0000009 magnetization
augmentation part -0.5513925 magnetization
free energy = -0.210995274988E+02 energy without entropy= -0.205205586558E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8060 2 -74.0084 3 -73.9843 4 -96.2052 5 -95.6756
6 -96.1073 7 -96.1042 8 -96.3289 9 -95.7235 10 -78.8804
11 -40.8340 12 -40.5205 13 -41.0745 14 -40.5996 15 -40.2565
16 -40.4677 17 -40.6032 18 -40.6991 19 -40.7338 20 -40.6037
21 -40.6848 22 -40.6216 23 -40.6438 24 -40.6641 25 -40.5071
26 -40.2858 27 -40.6542 28 -40.3655 29 -40.1361
E-fermi : -4.7865 XC(G=0): -3.4218 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6327 2.00000
2 -16.2713 2.00000
3 -16.2638 2.00000
4 -16.2181 2.00000
5 -12.5807 2.00000
6 -12.4297 2.00000
7 -11.7261 2.00000
8 -11.7225 2.00000
9 -11.6573 2.00000
10 -11.5980 2.00000
11 -7.2365 2.00000
12 -7.0610 2.00000
13 -5.2981 2.00178
14 -5.2363 2.00661
15 -5.1921 2.01460
16 -5.0894 2.05400
17 -5.0697 2.06237
18 -5.0480 2.06903
19 -5.0372 2.07067
20 -5.0072 2.06561
21 -4.9492 1.98673
22 -4.9394 1.96090
23 -4.9226 1.90583
24 -4.8878 1.74712
25 -4.8813 1.71110
26 -4.8677 1.62821
27 -4.8579 1.56356
28 -4.8503 1.51078
29 -4.8185 1.26698
30 -4.8120 1.21379
31 -4.8064 1.16759
32 -4.7983 1.09928
33 -4.7814 0.95644
34 -4.7649 0.81820
35 -4.7613 0.78858
36 -4.7485 0.68458
37 -4.7235 0.49510
38 -4.7083 0.39108
39 -4.6962 0.31521
40 -4.6885 0.27090
41 -4.6695 0.17356
42 -4.6585 0.12578
43 -4.6512 0.09702
44 -4.6331 0.03776
45 -4.6171 -0.00229
46 -4.6029 -0.02873
47 -4.5755 -0.05991
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6326 2.00000
2 -16.2713 2.00000
3 -16.2638 2.00000
4 -16.2181 2.00000
5 -12.5807 2.00000
6 -12.4297 2.00000
7 -11.7261 2.00000
8 -11.7224 2.00000
9 -11.6573 2.00000
10 -11.5981 2.00000
11 -7.2365 2.00000
12 -7.0610 2.00000
13 -5.3160 2.00117
14 -5.2500 2.00504
15 -5.1420 2.03064
16 -5.1291 2.03598
17 -5.0851 2.05593
18 -5.0463 2.06939
19 -5.0314 2.07092
20 -4.9702 2.02892
21 -4.9461 1.97899
22 -4.9304 1.93283
23 -4.9186 1.89055
24 -4.9010 1.81443
25 -4.8717 1.65362
26 -4.8695 1.63954
27 -4.8479 1.49329
28 -4.8343 1.39190
29 -4.8244 1.31411
30 -4.8071 1.17343
31 -4.8057 1.16153
32 -4.7898 1.02819
33 -4.7770 0.91930
34 -4.7608 0.78416
35 -4.7542 0.73072
36 -4.7402 0.61953
37 -4.7380 0.60266
38 -4.7274 0.52330
39 -4.7108 0.40752
40 -4.7000 0.33805
41 -4.6734 0.19231
42 -4.6658 0.15700
43 -4.6316 0.03337
44 -4.6271 0.02141
45 -4.6137 -0.00927
46 -4.6013 -0.03136
47 -4.5904 -0.04596
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6326 2.00000
2 -16.2713 2.00000
3 -16.2638 2.00000
4 -16.2181 2.00000
5 -12.5807 2.00000
6 -12.4297 2.00000
7 -11.7261 2.00000
8 -11.7224 2.00000
9 -11.6573 2.00000
10 -11.5980 2.00000
11 -7.2365 2.00000
12 -7.0609 2.00000
13 -5.2938 2.00197
14 -5.2224 2.00859
15 -5.1705 2.02052
16 -5.1601 2.02391
17 -5.0822 2.05722
18 -5.0559 2.06704
19 -5.0238 2.07044
20 -4.9810 2.04406
21 -4.9574 2.00530
22 -4.9378 1.95616
23 -4.9013 1.81605
24 -4.8872 1.74388
25 -4.8819 1.71429
26 -4.8660 1.61729
27 -4.8576 1.56139
28 -4.8362 1.40629
29 -4.8282 1.34468
30 -4.8147 1.23580
31 -4.7991 1.10608
32 -4.7884 1.01638
33 -4.7790 0.93642
34 -4.7636 0.80768
35 -4.7497 0.69466
36 -4.7309 0.54904
37 -4.7259 0.51198
38 -4.7228 0.49006
39 -4.7125 0.41839
40 -4.6866 0.26046
41 -4.6773 0.21118
42 -4.6655 0.15535
43 -4.6353 0.04413
44 -4.6305 0.03034
45 -4.6219 0.00855
46 -4.6187 0.00118
47 -4.5661 -0.06545
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6325 2.00000
2 -16.2713 2.00000
3 -16.2638 2.00000
4 -16.2180 2.00000
5 -12.5807 2.00000
6 -12.4297 2.00000
7 -11.7261 2.00000
8 -11.7224 2.00000
9 -11.6573 2.00000
10 -11.5980 2.00000
11 -7.2365 2.00000
12 -7.0609 2.00000
13 -5.3041 2.00155
14 -5.2469 2.00536
15 -5.1839 2.01669
16 -5.1322 2.03466
17 -5.0631 2.06475
18 -5.0461 2.06943
19 -5.0223 2.07023
20 -4.9893 2.05306
21 -4.9526 1.99495
22 -4.9293 1.92943
23 -4.9048 1.83210
24 -4.8841 1.72666
25 -4.8677 1.62858
26 -4.8587 1.56885
27 -4.8482 1.49581
28 -4.8275 1.33884
29 -4.8186 1.26759
30 -4.8094 1.19223
31 -4.8036 1.14437
32 -4.7847 0.98503
33 -4.7838 0.97725
34 -4.7700 0.86064
35 -4.7642 0.81265
36 -4.7405 0.62202
37 -4.7366 0.59160
38 -4.7189 0.46224
39 -4.7134 0.42447
40 -4.7063 0.37807
41 -4.6799 0.22455
42 -4.6600 0.13167
43 -4.6464 0.07981
44 -4.6354 0.04429
45 -4.6284 0.02473
46 -4.5890 -0.04753
47 -4.5741 -0.06086
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.697 -0.322 -0.011 -0.010 0.017 0.001 0.002 -0.003
-0.322 0.041 0.010 0.006 -0.011 -0.000 -0.000 0.000
-0.011 0.010 1.017 0.027 0.013 -0.001 -0.001 -0.000
-0.010 0.006 0.027 1.000 -0.009 -0.001 -0.001 0.001
0.017 -0.011 0.013 -0.009 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.73931 -185.96600 -343.30230 -37.40219 -12.14869 1.28950
Hartree 327.06220 392.27529 260.72339 -26.50174 -11.44587 10.55854
E(xc) -193.35090 -193.24838 -193.38412 0.01676 -0.06886 -0.01994
Local -721.29789 -839.27494 -539.60368 67.72819 24.18972 -3.32423
n-local 173.57268 167.83799 163.91753 -1.59901 0.11478 -3.97280
augment -34.83372 -33.54676 -32.42644 0.34335 0.01945 1.03980
Kinetic 668.31474 668.47304 664.67393 -2.94952 0.69976 -5.16532
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8029258 -17.9804626 -13.9324014 -0.3641660 1.3602906 0.4055560
in kB -11.7218007 -13.3369859 -10.3343415 -0.2701197 1.0089938 0.3008207
external PRESSURE = -11.7977094 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.115E+02 -.875E+00 -.431E+01 -.116E+02 0.112E+01 0.439E+01 0.124E+00 -.274E+00 -.515E-01 -.144E-01 -.263E-02 -.604E-02
0.991E+01 -.138E+01 -.416E+01 -.100E+02 0.146E+01 0.392E+01 0.145E+00 -.419E-01 0.322E+00 -.266E-01 0.136E-01 0.106E-02
-.289E+02 -.844E+01 -.838E+00 0.288E+02 0.876E+01 0.710E+00 0.236E-01 -.337E+00 0.142E+00 0.199E-01 0.393E-02 -.351E-02
0.141E+01 0.536E+01 0.248E+01 -.161E+01 -.520E+01 -.227E+01 0.217E+00 -.176E+00 -.263E+00 -.675E-02 0.893E-03 0.165E-02
0.556E+01 0.167E+02 -.688E+01 -.833E+01 -.183E+02 0.856E+01 0.272E+01 0.166E+01 -.170E+01 0.483E-02 -.304E-02 -.742E-04
-.677E+01 -.192E+01 -.457E+01 0.684E+01 0.189E+01 0.436E+01 -.259E-01 0.173E-01 0.256E+00 0.119E-01 0.247E-02 -.501E-02
-.683E+01 0.399E+01 0.219E+01 0.703E+01 -.428E+01 -.200E+01 -.257E+00 0.347E+00 -.258E+00 0.112E-01 -.119E-01 0.623E-02
0.119E+01 0.363E+01 0.420E+00 -.112E+01 -.353E+01 -.419E+00 -.762E-01 -.151E+00 -.179E-02 0.390E-02 -.170E-03 0.296E-03
0.305E+02 -.162E+02 0.408E+01 -.331E+02 0.180E+02 -.310E+01 0.264E+01 -.179E+01 -.919E+00 -.124E-01 0.482E-02 -.256E-02
0.244E+01 0.634E+01 0.365E+01 -.213E+01 -.603E+01 -.337E+01 -.308E+00 -.315E+00 -.292E+00 -.365E-03 0.383E-02 -.299E-02
-.790E+01 0.646E+01 0.701E+01 0.102E+02 -.842E+01 -.759E+01 -.227E+01 0.196E+01 0.552E+00 -.193E-02 0.136E-02 -.172E-02
-.298E+01 -.108E+01 0.158E+01 0.295E+01 0.109E+01 -.158E+01 -.183E-01 0.257E-01 -.198E-01 0.173E-02 0.138E-02 -.515E-03
-.190E+02 -.328E+01 0.593E+01 0.216E+02 0.440E+01 -.685E+01 -.256E+01 -.111E+01 0.896E+00 0.583E-03 -.878E-03 0.162E-02
0.135E+01 0.290E+00 -.122E+01 -.130E+01 -.359E+00 0.126E+01 -.198E-01 0.629E-02 -.176E-01 -.570E-03 -.281E-02 -.122E-03
-.156E+01 -.161E+01 0.147E+01 0.152E+01 0.171E+01 -.152E+01 0.103E-01 0.423E-01 0.546E-01 -.325E-02 0.245E-02 0.154E-02
-.455E+01 -.433E+01 0.104E+01 0.453E+01 0.427E+01 -.106E+01 -.231E-01 0.106E+00 -.248E-01 0.288E-02 0.864E-03 -.256E-02
-.229E+01 -.141E+01 -.307E+01 0.230E+01 0.141E+01 0.305E+01 0.142E-02 0.425E-02 0.372E-01 0.867E-03 0.911E-03 -.311E-03
0.179E+01 -.603E+00 -.202E+01 -.178E+01 0.568E+00 0.202E+01 -.196E-01 0.283E-01 -.531E-02 -.410E-03 -.750E-03 0.149E-02
0.586E+01 0.642E+00 0.182E+00 -.585E+01 -.682E+00 -.165E+00 -.154E-01 0.216E-01 -.218E-01 -.427E-02 0.407E-03 0.949E-03
0.258E+01 0.115E+00 -.193E+01 -.261E+01 -.109E+00 0.189E+01 -.166E-01 -.266E-01 0.690E-02 -.428E-02 0.309E-03 -.281E-02
-.102E+01 -.573E+00 0.525E+00 0.102E+01 0.636E+00 -.534E+00 -.451E-02 -.280E-01 0.267E-02 0.938E-03 0.945E-03 0.791E-03
0.154E+01 -.292E+00 0.104E+01 -.155E+01 0.237E+00 -.106E+01 0.813E-02 -.291E-03 -.803E-02 -.850E-03 0.166E-03 0.176E-02
0.133E+01 -.137E+01 -.306E+01 -.138E+01 0.135E+01 0.299E+01 0.297E-01 0.369E-01 0.125E-01 -.363E-02 -.245E-02 0.465E-03
0.266E+01 0.369E+00 -.225E+01 -.259E+01 -.364E+00 0.218E+01 -.284E-01 -.358E-01 0.478E-02 -.949E-03 0.246E-02 -.159E-02
0.475E+01 -.504E-01 0.820E+00 -.470E+01 -.254E-01 -.745E+00 0.118E-01 0.327E-01 -.462E-01 -.142E-02 -.158E-02 0.186E-03
-.130E+01 0.487E+00 -.939E+00 0.140E+01 -.554E+00 0.100E+01 0.134E-01 0.848E-01 0.135E-01 0.458E-02 0.228E-03 0.544E-03
-.169E+01 -.156E+01 -.259E+01 0.163E+01 0.161E+01 0.256E+01 -.219E-01 -.445E-01 0.316E-01 0.391E-02 0.593E-03 0.808E-03
0.456E+01 -.884E+00 0.347E+01 -.452E+01 0.933E+00 -.346E+01 0.233E-01 -.360E-01 0.293E-01 -.121E-02 -.142E-02 0.406E-03
-.436E+01 0.153E+01 0.319E+01 0.438E+01 -.153E+01 -.315E+01 -.358E-01 -.405E-01 0.848E-02 0.176E-02 -.120E-02 0.153E-02
-----------------------------------------------------------------------------------------------
-.258E+00 -.104E-02 0.127E+01 -.151E-13 -.666E-14 -.622E-14 0.272E+00 -.323E-01 -.126E+01 -.144E-01 0.128E-01 -.849E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.38770 12.37391 6.10415 -0.007178 -0.032037 0.020835
14.49721 7.03812 9.74016 0.009373 0.047126 0.090781
6.72839 5.37905 5.13684 -0.033417 -0.013919 0.011372
1.93956 3.38206 11.58286 0.006060 -0.016093 -0.044375
4.37997 1.08229 5.32712 -0.037548 -0.019840 -0.022333
7.59448 2.84882 10.54118 0.061452 -0.002234 0.043068
4.84693 -0.89385 11.92239 -0.050596 0.046269 -0.065172
10.06320 0.14296 6.69633 -0.003298 -0.045216 -0.000450
-0.00866 8.51171 3.77990 0.008980 -0.034240 0.061283
2.84180 5.42780 4.29382 0.002779 -0.002614 -0.015476
1.13724 7.53126 3.47836 0.037492 0.001015 -0.022174
8.09083 7.84396 1.74112 -0.050486 0.042642 -0.019351
5.73193 1.65377 4.85948 -0.023167 0.017250 -0.024752
11.87268 12.44419 11.59631 0.034606 -0.065129 0.022457
1.83081 8.34369 0.26470 -0.034031 0.144570 0.009610
4.62064 8.72700 4.06336 -0.039340 0.040872 -0.045024
3.67682 7.37878 8.31181 0.008325 0.008376 0.022589
10.48593 8.96673 10.57729 -0.006138 -0.006951 -0.003834
14.28742 4.32725 5.37328 -0.008555 -0.017643 -0.003764
13.15400 2.81894 8.66954 -0.051918 -0.019113 -0.036792
10.58082 5.01760 6.12681 -0.003362 0.036689 -0.005576
11.88078 3.22299 2.33719 -0.005178 -0.054130 -0.025279
-0.08178 11.00853 9.79675 -0.018625 0.018286 -0.063431
11.30182 5.17650 10.84657 0.041229 -0.027672 -0.070614
12.31453 8.20757 6.88827 0.067993 -0.043967 0.028886
6.84718 9.77000 8.18327 0.124677 0.018674 0.075713
7.81545 6.75249 8.92302 -0.073541 0.007086 -0.004223
12.61990 -0.79408 3.05676 0.056650 0.013089 0.036842
8.04180 1.79888 3.05829 -0.013239 -0.041142 0.049183
-----------------------------------------------------------------------------------
total drift: -0.000985 -0.020479 0.001480
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.0995274988 eV
energy without entropy= -20.5205586558 energy(sigma->0) = -20.90653788
d Force =-0.5301613E-02[-0.518E-02,-0.542E-02] d Energy =-0.5334564E-02 0.330E-04
d Force = 0.5854690E-02[ 0.446E-02, 0.725E-02] d Ewald = 0.5854480E-02 0.210E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.712E-02 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 115.9016
eigenvalue spectrum of G is872.6532117.6551117.6551 67.2640 67.2640 56.3700 24.3085 18.8598 18.8598 7.1035
11.4130 11.4130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.4690519E-03 (-0.4833457E-01)
number of electron 64.0000009 magnetization
augmentation part -0.5507954 magnetization
free energy = -0.210990617189E+02 energy without entropy= -0.205196390978E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1248579E-01 (-0.4361129E-02)
number of electron 64.0000010 magnetization
augmentation part -0.5772283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0232
0.0232
free energy = -0.211115475129E+02 energy without entropy= -0.205301486527E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) : 0.1323963E-01 (-0.4110223E-02)
number of electron 64.0000009 magnetization
augmentation part -0.5511529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0744
0.1303 0.0186
free energy = -0.210983078782E+02 energy without entropy= -0.205218709504E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3317743E-02 (-0.1124129E-02)
number of electron 64.0000011 magnetization
augmentation part -0.5362518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0725
0.1751 0.0244 0.0180
free energy = -0.211016256216E+02 energy without entropy= -0.205315462640E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) : 0.1641530E-02 (-0.7816605E-03)
number of electron 64.0000008 magnetization
augmentation part -0.5551346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1160
0.3391 0.0880 0.0172 0.0198
free energy = -0.210999840915E+02 energy without entropy= -0.205178248279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3232314E-03 (-0.3577067E-03)
number of electron 64.0000009 magnetization
augmentation part -0.5597650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1248
0.4284 0.1051 0.0536 0.0197 0.0171
free energy = -0.211003073229E+02 energy without entropy= -0.205196398939E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 7) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.7286696E-03 (-0.3722896E-03)
number of electron 64.0000009 magnetization
augmentation part -0.5387118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1379
0.5523 0.1423 0.0743 0.0171 0.0196 0.0216
free energy = -0.211010359926E+02 energy without entropy= -0.205225763286E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 8) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) : 0.7138801E-03 (-0.4146110E-03)
number of electron 64.0000010 magnetization
augmentation part -0.5281037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1322
0.5992 0.1598 0.0789 0.0322 0.0197 0.0171 0.0183
free energy = -0.211003221125E+02 energy without entropy= -0.205279435287E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 9) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) : 0.4301902E-03 (-0.1838932E-03)
number of electron 64.0000009 magnetization
augmentation part -0.5594298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1407
0.6230 0.2228 0.1234 0.0743 0.0277 0.0197 0.0171 0.0179
free energy = -0.210998919222E+02 energy without entropy= -0.205186261115E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1179054E-03 (-0.6462792E-04)
number of electron 64.0000009 magnetization
augmentation part -0.5509756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1733
0.5746 0.5746 0.1541 0.1017 0.0726 0.0276 0.0197 0.0171 0.0179
free energy = -0.211000098276E+02 energy without entropy= -0.205203032419E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 11) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2246748E-04 (-0.3678721E-04)
number of electron 64.0000009 magnetization
augmentation part -0.5503400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2156
0.8046 0.8046 0.1754 0.1237 0.0933 0.0719 0.0277 0.0197 0.0171 0.0179
free energy = -0.211000322951E+02 energy without entropy= -0.205214116987E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 12) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.1664154E-04 (-0.1987251E-04)
number of electron 64.0000009 magnetization
augmentation part -0.5512416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2719
1.1204 1.1204 0.2454 0.1620 0.1075 0.0819 0.0713 0.0277 0.0197 0.0171
0.0179
free energy = -0.211000156535E+02 energy without entropy= -0.205208251537E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 13) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) : 0.2056248E-04 (-0.1052313E-04)
number of electron 64.0000009 magnetization
augmentation part -0.5510382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2971
1.6045 0.9743 0.2940 0.2006 0.1518 0.1054 0.0809 0.0712 0.0277 0.0197
0.0171 0.0179
free energy = -0.210999950911E+02 energy without entropy= -0.205206274008E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 14) ---------------------------------------
eigenvalue-minimisations : 258
total energy-change (2. order) : 0.1734126E-05 (-0.3528005E-05)
number of electron 64.0000009 magnetization
augmentation part -0.5510382 magnetization
free energy = -0.210999933569E+02 energy without entropy= -0.205208984899E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8059 2 -74.0089 3 -73.9839 4 -96.2027 5 -95.6757
6 -96.1076 7 -96.1024 8 -96.3312 9 -95.7222 10 -78.8802
11 -40.8366 12 -40.5222 13 -41.0749 14 -40.6000 15 -40.2537
16 -40.4663 17 -40.6042 18 -40.6985 19 -40.7337 20 -40.6033
21 -40.6864 22 -40.6212 23 -40.6438 24 -40.6636 25 -40.5108
26 -40.2879 27 -40.6543 28 -40.3663 29 -40.1337
E-fermi : -4.7864 XC(G=0): -3.4217 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6328 2.00000
2 -16.2714 2.00000
3 -16.2636 2.00000
4 -16.2181 2.00000
5 -12.5810 2.00000
6 -12.4288 2.00000
7 -11.7269 2.00000
8 -11.7220 2.00000
9 -11.6569 2.00000
10 -11.5969 2.00000
11 -7.2366 2.00000
12 -7.0605 2.00000
13 -5.2988 2.00175
14 -5.2369 2.00650
15 -5.1917 2.01464
16 -5.0894 2.05392
17 -5.0691 2.06250
18 -5.0485 2.06890
19 -5.0375 2.07064
20 -5.0069 2.06552
21 -4.9496 1.98808
22 -4.9392 1.96069
23 -4.9227 1.90652
24 -4.8882 1.75011
25 -4.8815 1.71311
26 -4.8669 1.62408
27 -4.8574 1.56096
28 -4.8504 1.51207
29 -4.8182 1.26610
30 -4.8123 1.21790
31 -4.8059 1.16418
32 -4.7979 1.09717
33 -4.7811 0.95566
34 -4.7647 0.81753
35 -4.7611 0.78850
36 -4.7487 0.68785
37 -4.7236 0.49646
38 -4.7084 0.39243
39 -4.6966 0.31847
40 -4.6884 0.27107
41 -4.6695 0.17429
42 -4.6583 0.12559
43 -4.6508 0.09639
44 -4.6333 0.03873
45 -4.6162 -0.00377
46 -4.6030 -0.02842
47 -4.5751 -0.06002
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6327 2.00000
2 -16.2714 2.00000
3 -16.2636 2.00000
4 -16.2181 2.00000
5 -12.5810 2.00000
6 -12.4288 2.00000
7 -11.7269 2.00000
8 -11.7219 2.00000
9 -11.6569 2.00000
10 -11.5970 2.00000
11 -7.2365 2.00000
12 -7.0605 2.00000
13 -5.3165 2.00115
14 -5.2503 2.00499
15 -5.1423 2.03043
16 -5.1286 2.03612
17 -5.0859 2.05550
18 -5.0465 2.06932
19 -5.0315 2.07092
20 -4.9697 2.02840
21 -4.9465 1.98042
22 -4.9305 1.93371
23 -4.9184 1.89057
24 -4.9003 1.81204
25 -4.8717 1.65446
26 -4.8700 1.64382
27 -4.8478 1.49357
28 -4.8342 1.39243
29 -4.8243 1.31470
30 -4.8062 1.16704
31 -4.8048 1.15539
32 -4.7896 1.02754
33 -4.7765 0.91658
34 -4.7605 0.78280
35 -4.7541 0.73129
36 -4.7404 0.62239
37 -4.7379 0.60282
38 -4.7274 0.52453
39 -4.7111 0.41010
40 -4.6997 0.33715
41 -4.6734 0.19277
42 -4.6656 0.15663
43 -4.6317 0.03431
44 -4.6279 0.02387
45 -4.6134 -0.00968
46 -4.6006 -0.03217
47 -4.5900 -0.04624
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6327 2.00000
2 -16.2714 2.00000
3 -16.2636 2.00000
4 -16.2181 2.00000
5 -12.5810 2.00000
6 -12.4288 2.00000
7 -11.7269 2.00000
8 -11.7220 2.00000
9 -11.6569 2.00000
10 -11.5969 2.00000
11 -7.2366 2.00000
12 -7.0604 2.00000
13 -5.2944 2.00193
14 -5.2228 2.00850
15 -5.1714 2.02021
16 -5.1593 2.02416
17 -5.0819 2.05725
18 -5.0559 2.06699
19 -5.0240 2.07048
20 -4.9811 2.04440
21 -4.9575 2.00597
22 -4.9378 1.95662
23 -4.9014 1.81719
24 -4.8872 1.74484
25 -4.8820 1.71588
26 -4.8661 1.61872
27 -4.8570 1.55838
28 -4.8363 1.40814
29 -4.8278 1.34277
30 -4.8141 1.23191
31 -4.7989 1.10611
32 -4.7884 1.01701
33 -4.7786 0.93461
34 -4.7636 0.80878
35 -4.7496 0.69438
36 -4.7311 0.55155
37 -4.7259 0.51333
38 -4.7227 0.49035
39 -4.7124 0.41898
40 -4.6864 0.26022
41 -4.6768 0.20955
42 -4.6648 0.15286
43 -4.6351 0.04410
44 -4.6303 0.03045
45 -4.6217 0.00848
46 -4.6189 0.00210
47 -4.5678 -0.06453
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6326 2.00000
2 -16.2714 2.00000
3 -16.2636 2.00000
4 -16.2181 2.00000
5 -12.5810 2.00000
6 -12.4288 2.00000
7 -11.7268 2.00000
8 -11.7219 2.00000
9 -11.6569 2.00000
10 -11.5970 2.00000
11 -7.2365 2.00000
12 -7.0604 2.00000
13 -5.3047 2.00152
14 -5.2467 2.00536
15 -5.1848 2.01639
16 -5.1318 2.03476
17 -5.0628 2.06479
18 -5.0465 2.06932
19 -5.0233 2.07039
20 -4.9896 2.05346
21 -4.9521 1.99414
22 -4.9291 1.92918
23 -4.9045 1.83142
24 -4.8843 1.72876
25 -4.8678 1.62999
26 -4.8586 1.56927
27 -4.8477 1.49305
28 -4.8274 1.33911
29 -4.8183 1.26645
30 -4.8090 1.18987
31 -4.8039 1.14752
32 -4.7842 0.98142
33 -4.7837 0.97784
34 -4.7699 0.86096
35 -4.7641 0.81315
36 -4.7406 0.62401
37 -4.7363 0.59111
38 -4.7191 0.46466
39 -4.7128 0.42166
40 -4.7062 0.37806
41 -4.6795 0.22322
42 -4.6587 0.12727
43 -4.6459 0.07866
44 -4.6358 0.04605
45 -4.6290 0.02673
46 -4.5890 -0.04745
47 -4.5744 -0.06051
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.465
total augmentation occupancy for first ion, spin component: 1
2.697 -0.322 -0.011 -0.010 0.017 0.001 0.002 -0.003
-0.322 0.041 0.010 0.006 -0.011 -0.000 -0.000 0.000
-0.011 0.010 1.017 0.027 0.013 -0.001 -0.001 -0.000
-0.010 0.006 0.027 1.000 -0.009 -0.001 -0.001 0.001
0.017 -0.011 0.013 -0.009 1.026 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.47933 -186.01220 -343.46501 -37.50668 -12.19308 1.34011
Hartree 327.51234 392.19179 260.42954 -26.55103 -11.51291 10.49178
E(xc) -193.34637 -193.24551 -193.37824 0.01689 -0.06891 -0.02161
Local -721.91826 -839.13659 -539.05653 67.91081 24.28919 -3.38025
n-local 173.44830 167.75636 163.78493 -1.61403 0.11216 -3.93604
augment -34.82049 -33.54255 -32.41304 0.34669 0.02081 1.03113
Kinetic 668.34765 668.53747 664.68446 -2.97354 0.69106 -5.11439
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7868695 -17.9819372 -13.9446064 -0.3708896 1.3383177 0.4107273
in kB -11.7098910 -13.3380797 -10.3433946 -0.2751069 0.9926955 0.3046565
external PRESSURE = -11.7971218 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.115E+02 -.796E+00 -.434E+01 -.116E+02 0.103E+01 0.442E+01 0.125E+00 -.265E+00 -.578E-01 -.863E-02 0.346E-02 -.576E-02
0.984E+01 -.135E+01 -.419E+01 -.997E+01 0.145E+01 0.395E+01 0.127E+00 -.346E-01 0.306E+00 0.487E-02 -.200E-01 0.168E-01
-.288E+02 -.844E+01 -.849E+00 0.288E+02 0.877E+01 0.717E+00 0.263E-01 -.339E+00 0.143E+00 -.380E-02 -.127E-01 0.507E-03
0.144E+01 0.533E+01 0.255E+01 -.165E+01 -.516E+01 -.234E+01 0.225E+00 -.181E+00 -.256E+00 -.145E-02 -.630E-02 0.490E-02
0.554E+01 0.167E+02 -.685E+01 -.830E+01 -.184E+02 0.852E+01 0.272E+01 0.167E+01 -.169E+01 0.557E-03 0.481E-02 -.493E-02
-.676E+01 -.189E+01 -.454E+01 0.686E+01 0.188E+01 0.432E+01 -.349E-01 0.178E-01 0.261E+00 -.577E-02 -.608E-02 0.382E-02
-.680E+01 0.398E+01 0.219E+01 0.701E+01 -.431E+01 -.199E+01 -.249E+00 0.362E+00 -.264E+00 -.700E-02 0.161E-01 0.273E-02
0.122E+01 0.366E+01 0.400E+00 -.116E+01 -.357E+01 -.382E+00 -.461E-01 -.128E+00 -.265E-01 0.304E-03 0.274E-02 -.101E-02
0.305E+02 -.164E+02 0.407E+01 -.332E+02 0.181E+02 -.310E+01 0.263E+01 -.181E+01 -.906E+00 -.588E-02 0.260E-02 -.746E-02
0.235E+01 0.642E+01 0.358E+01 -.202E+01 -.609E+01 -.328E+01 -.313E+00 -.306E+00 -.296E+00 -.118E-01 -.230E-01 -.197E-01
-.784E+01 0.646E+01 0.700E+01 0.102E+02 -.843E+01 -.757E+01 -.227E+01 0.196E+01 0.548E+00 -.373E-02 0.154E-02 -.213E-02
-.298E+01 -.107E+01 0.158E+01 0.295E+01 0.109E+01 -.158E+01 -.185E-01 0.260E-01 -.201E-01 0.149E-03 0.521E-03 -.101E-02
-.190E+02 -.330E+01 0.589E+01 0.216E+02 0.443E+01 -.680E+01 -.256E+01 -.111E+01 0.891E+00 0.933E-03 0.151E-03 -.226E-02
0.135E+01 0.288E+00 -.120E+01 -.130E+01 -.363E+00 0.124E+01 -.197E-01 0.621E-02 -.172E-01 0.118E-02 0.222E-02 0.243E-02
-.156E+01 -.161E+01 0.152E+01 0.152E+01 0.172E+01 -.156E+01 0.911E-02 0.422E-01 0.562E-01 0.236E-03 -.437E-03 0.102E-02
-.456E+01 -.433E+01 0.104E+01 0.455E+01 0.427E+01 -.106E+01 -.235E-01 0.106E+00 -.248E-01 -.110E-02 0.162E-02 -.226E-02
-.227E+01 -.140E+01 -.307E+01 0.228E+01 0.141E+01 0.305E+01 0.165E-02 0.452E-02 0.371E-01 -.825E-03 -.213E-02 0.221E-02
0.180E+01 -.612E+00 -.201E+01 -.178E+01 0.576E+00 0.201E+01 -.196E-01 0.284E-01 -.509E-02 0.831E-03 0.980E-03 -.147E-03
0.586E+01 0.634E+00 0.180E+00 -.585E+01 -.673E+00 -.159E+00 -.153E-01 0.215E-01 -.218E-01 -.294E-04 -.166E-02 -.221E-02
0.256E+01 0.121E+00 -.195E+01 -.260E+01 -.115E+00 0.190E+01 -.176E-01 -.267E-01 0.624E-02 0.206E-02 0.350E-03 0.258E-02
-.101E+01 -.575E+00 0.526E+00 0.101E+01 0.642E+00 -.533E+00 -.437E-02 -.278E-01 0.279E-02 0.135E-02 -.223E-02 -.404E-03
0.153E+01 -.299E+00 0.105E+01 -.154E+01 0.245E+00 -.107E+01 0.817E-02 -.629E-03 -.816E-02 0.262E-02 -.159E-02 -.125E-02
0.133E+01 -.138E+01 -.304E+01 -.138E+01 0.136E+01 0.296E+01 0.296E-01 0.369E-01 0.130E-01 0.528E-03 0.339E-02 0.259E-02
0.265E+01 0.374E+00 -.225E+01 -.258E+01 -.365E+00 0.218E+01 -.282E-01 -.360E-01 0.448E-02 0.205E-02 -.234E-02 0.156E-02
0.475E+01 -.852E-01 0.847E+00 -.470E+01 0.240E-02 -.768E+00 0.121E-01 0.319E-01 -.457E-01 0.275E-03 0.132E-02 -.907E-03
-.133E+01 0.456E+00 -.919E+00 0.143E+01 -.533E+00 0.986E+00 0.122E-01 0.835E-01 0.148E-01 0.248E-02 0.376E-02 0.797E-03
-.169E+01 -.156E+01 -.259E+01 0.163E+01 0.161E+01 0.255E+01 -.222E-01 -.441E-01 0.316E-01 0.114E-02 -.129E-02 0.103E-02
0.452E+01 -.848E+00 0.347E+01 -.450E+01 0.899E+00 -.346E+01 0.217E-01 -.347E-01 0.301E-01 0.167E-02 0.172E-02 -.133E-02
-.436E+01 0.153E+01 0.320E+01 0.438E+01 -.154E+01 -.316E+01 -.357E-01 -.407E-01 0.900E-02 0.373E-03 -.584E-03 -.151E-02
-----------------------------------------------------------------------------------------------
-.251E+00 0.144E-02 0.130E+01 -.142E-13 -.755E-14 -.533E-14 0.276E+00 0.149E-01 -.128E+01 -.264E-01 -.331E-01 -.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39052 12.37935 6.10100 -0.006341 -0.028710 0.017163
14.49206 7.03898 9.73813 0.001956 0.048700 0.084650
6.73030 5.37702 5.13603 -0.031703 -0.015091 0.011250
1.94359 3.37934 11.58668 0.008928 -0.018472 -0.041445
4.37953 1.08074 5.32504 -0.037827 -0.022392 -0.022207
7.59297 2.85148 10.54253 0.059733 -0.001530 0.044116
4.85172 -0.89370 11.91816 -0.047063 0.051239 -0.065482
10.06778 0.14702 6.68666 0.008712 -0.037654 -0.009900
-0.00293 8.50910 3.77605 0.013845 -0.033474 0.050472
2.84185 5.42972 4.29339 0.001137 -0.000435 -0.016562
1.14101 7.52616 3.47730 0.040551 -0.006312 -0.020083
8.09122 7.84448 1.74018 -0.050389 0.043357 -0.020582
5.73169 1.65418 4.86063 -0.022340 0.018538 -0.024075
11.87067 12.44514 11.60102 0.035211 -0.065541 0.024260
1.82836 8.34212 0.26925 -0.038203 0.143540 0.017442
4.61862 8.72817 4.06320 -0.040998 0.041568 -0.044464
3.67837 7.38235 8.31137 0.010359 0.009751 0.022047
10.48777 8.96921 10.57870 -0.005714 -0.005988 -0.002733
14.28786 4.32783 5.37464 -0.007536 -0.018871 -0.003642
13.14927 2.81837 8.66738 -0.055562 -0.019715 -0.039039
10.58131 5.02055 6.12725 -0.003034 0.037590 -0.005017
11.88114 3.22137 2.33619 -0.005164 -0.056004 -0.026443
-0.08366 11.00941 9.80096 -0.018673 0.017578 -0.060247
11.30127 5.17316 10.84448 0.042185 -0.028941 -0.071747
12.31563 8.20062 6.88959 0.069121 -0.049076 0.032517
6.84251 9.76486 8.18863 0.117072 0.010148 0.081744
7.81381 6.75274 8.92394 -0.075190 0.009709 -0.004471
12.61485 -0.79010 3.05957 0.049159 0.018448 0.040558
8.04028 1.79924 3.05899 -0.012235 -0.041960 0.051919
-----------------------------------------------------------------------------------
total drift: -0.001867 -0.016818 0.005290
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.0999933569 eV
energy without entropy= -20.5208984899 energy(sigma->0) = -20.90696173
d Force = 0.4811054E-03[ 0.877E-03, 0.850E-04] d Energy = 0.4658581E-03 0.152E-04
d Force =-0.5106644E-01[-0.534E-01,-0.487E-01] d Ewald =-0.5106616E-01-0.279E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.706E-02 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 130.7787
eigenvalue spectrum of G is889.8034408.1178 82.7386 82.7386 60.1812 60.1812 21.7710 21.7710 7.2934 12.2358
12.2358 21.1097 19.9452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.5737606E-02 (-0.1699833E-01)
number of electron 64.0000008 magnetization
augmentation part -0.5523575 magnetization
free energy = -0.210942574848E+02 energy without entropy= -0.205134353551E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4140713E-02 (-0.1387868E-02)
number of electron 64.0000009 magnetization
augmentation part -0.5281989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0402
0.0402
free energy = -0.210983981981E+02 energy without entropy= -0.205312340667E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) : 0.2177230E-02 (-0.1728649E-02)
number of electron 64.0000008 magnetization
augmentation part -0.5589857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0524
0.0853 0.0194
free energy = -0.210962209678E+02 energy without entropy= -0.205190983460E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) : 0.2210975E-02 (-0.6525785E-03)
number of electron 64.0000009 magnetization
augmentation part -0.5586200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0532
0.0995 0.0411 0.0189
free energy = -0.210940099930E+02 energy without entropy= -0.205133631058E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 529
total energy-change (2. order) :-0.6377561E-03 (-0.1276754E-03)
number of electron 64.0000008 magnetization
augmentation part -0.5487283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0832
0.2183 0.0739 0.0182 0.0224
free energy = -0.210946477492E+02 energy without entropy= -0.205132315982E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2134604E-03 (-0.1923734E-03)
number of electron 64.0000009 magnetization
augmentation part -0.5304324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0992
0.3500 0.0782 0.0305 0.0197 0.0176
free energy = -0.210948612096E+02 energy without entropy= -0.205214000109E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) : 0.3670504E-03 (-0.1445630E-03)
number of electron 64.0000008 magnetization
augmentation part -0.5562783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1275
0.5192 0.1077 0.0739 0.0273 0.0194 0.0174
free energy = -0.210944941591E+02 energy without entropy= -0.205128802989E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 8) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3609187E-03 (-0.1489828E-03)
number of electron 64.0000009 magnetization
augmentation part -0.5589685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1256
0.5941 0.1274 0.0750 0.0277 0.0198 0.0180 0.0170
free energy = -0.210948550778E+02 energy without entropy= -0.205129491738E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 9) ---------------------------------------
eigenvalue-minimisations : 446
total energy-change (2. order) : 0.4652552E-03 (-0.1119839E-03)
number of electron 64.0000008 magnetization
augmentation part -0.5510344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1307
0.5706 0.1985 0.1201 0.0744 0.0277 0.0195 0.0179 0.0170
free energy = -0.210943898226E+02 energy without entropy= -0.205148018246E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 10) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1220000E-03 (-0.1429904E-04)
number of electron 64.0000008 magnetization
augmentation part -0.5521142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1477
0.4758 0.4758 0.1296 0.0916 0.0744 0.0277 0.0196 0.0179 0.0170
free energy = -0.210945118227E+02 energy without entropy= -0.205142405563E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 11) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.3376702E-05 (-0.8323670E-05)
number of electron 64.0000008 magnetization
augmentation part -0.5521142 magnetization
free energy = -0.210945084460E+02 energy without entropy= -0.205148137636E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8052 2 -74.0087 3 -73.9836 4 -96.2024 5 -95.6740
6 -96.1064 7 -96.1034 8 -96.3296 9 -95.7250 10 -78.8799
11 -40.8349 12 -40.5218 13 -41.0743 14 -40.5997 15 -40.2528
16 -40.4654 17 -40.6030 18 -40.6977 19 -40.7339 20 -40.6053
21 -40.6857 22 -40.6218 23 -40.6426 24 -40.6640 25 -40.5090
26 -40.2922 27 -40.6563 28 -40.3658 29 -40.1355
E-fermi : -4.7862 XC(G=0): -3.4218 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6326 2.00000
2 -16.2712 2.00000
3 -16.2634 2.00000
4 -16.2178 2.00000
5 -12.5799 2.00000
6 -12.4307 2.00000
7 -11.7263 2.00000
8 -11.7218 2.00000
9 -11.6567 2.00000
10 -11.5971 2.00000
11 -7.2357 2.00000
12 -7.0616 2.00000
13 -5.2992 2.00172
14 -5.2374 2.00642
15 -5.1909 2.01480
16 -5.0892 2.05395
17 -5.0687 2.06259
18 -5.0482 2.06892
19 -5.0370 2.07066
20 -5.0069 2.06563
21 -4.9493 1.98798
22 -4.9388 1.96010
23 -4.9224 1.90635
24 -4.8879 1.74978
25 -4.8815 1.71366
26 -4.8665 1.62280
27 -4.8573 1.56164
28 -4.8503 1.51298
29 -4.8181 1.26637
30 -4.8122 1.21840
31 -4.8058 1.16535
32 -4.7977 1.09702
33 -4.7809 0.95568
34 -4.7643 0.81584
35 -4.7609 0.78801
36 -4.7487 0.68906
37 -4.7233 0.49570
38 -4.7083 0.39319
39 -4.6966 0.31975
40 -4.6885 0.27288
41 -4.6695 0.17521
42 -4.6581 0.12540
43 -4.6507 0.09634
44 -4.6331 0.03880
45 -4.6159 -0.00420
46 -4.6029 -0.02822
47 -4.5748 -0.06016
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6325 2.00000
2 -16.2712 2.00000
3 -16.2634 2.00000
4 -16.2178 2.00000
5 -12.5799 2.00000
6 -12.4307 2.00000
7 -11.7263 2.00000
8 -11.7217 2.00000
9 -11.6567 2.00000
10 -11.5972 2.00000
11 -7.2356 2.00000
12 -7.0615 2.00000
13 -5.3167 2.00114
14 -5.2504 2.00496
15 -5.1421 2.03047
16 -5.1281 2.03626
17 -5.0856 2.05555
18 -5.0462 2.06933
19 -5.0316 2.07091
20 -4.9694 2.02816
21 -4.9464 1.98060
22 -4.9302 1.93339
23 -4.9182 1.89014
24 -4.9001 1.81180
25 -4.8714 1.65360
26 -4.8699 1.64426
27 -4.8475 1.49308
28 -4.8339 1.39104
29 -4.8241 1.31496
30 -4.8060 1.16685
31 -4.8044 1.15343
32 -4.7894 1.02707
33 -4.7763 0.91612
34 -4.7604 0.78366
35 -4.7539 0.73072
36 -4.7405 0.62462
37 -4.7376 0.60211
38 -4.7273 0.52466
39 -4.7110 0.41061
40 -4.6994 0.33665
41 -4.6734 0.19379
42 -4.6655 0.15703
43 -4.6318 0.03511
44 -4.6279 0.02440
45 -4.6130 -0.01000
46 -4.6002 -0.03243
47 -4.5899 -0.04616
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6325 2.00000
2 -16.2712 2.00000
3 -16.2634 2.00000
4 -16.2178 2.00000
5 -12.5799 2.00000
6 -12.4307 2.00000
7 -11.7263 2.00000
8 -11.7218 2.00000
9 -11.6567 2.00000
10 -11.5971 2.00000
11 -7.2357 2.00000
12 -7.0615 2.00000
13 -5.2947 2.00191
14 -5.2232 2.00840
15 -5.1712 2.02022
16 -5.1586 2.02433
17 -5.0816 2.05733
18 -5.0556 2.06704
19 -5.0238 2.07048
20 -4.9812 2.04469
21 -4.9571 2.00543
22 -4.9374 1.95598
23 -4.9012 1.81710
24 -4.8871 1.74540
25 -4.8818 1.71538
26 -4.8658 1.61834
27 -4.8566 1.55689
28 -4.8360 1.40773
29 -4.8278 1.34399
30 -4.8139 1.23200
31 -4.7988 1.10640
32 -4.7884 1.01843
33 -4.7784 0.93418
34 -4.7632 0.80722
35 -4.7493 0.69405
36 -4.7309 0.55109
37 -4.7255 0.51156
38 -4.7227 0.49193
39 -4.7124 0.41998
40 -4.6863 0.26050
41 -4.6769 0.21081
42 -4.6649 0.15415
43 -4.6350 0.04433
44 -4.6304 0.03104
45 -4.6215 0.00829
46 -4.6187 0.00198
47 -4.5682 -0.06421
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6324 2.00000
2 -16.2712 2.00000
3 -16.2634 2.00000
4 -16.2178 2.00000
5 -12.5799 2.00000
6 -12.4307 2.00000
7 -11.7263 2.00000
8 -11.7217 2.00000
9 -11.6567 2.00000
10 -11.5972 2.00000
11 -7.2356 2.00000
12 -7.0615 2.00000
13 -5.3052 2.00150
14 -5.2463 2.00538
15 -5.1848 2.01634
16 -5.1316 2.03478
17 -5.0629 2.06470
18 -5.0460 2.06938
19 -5.0230 2.07038
20 -4.9896 2.05367
21 -4.9519 1.99396
22 -4.9288 1.92856
23 -4.9041 1.83053
24 -4.8839 1.72756
25 -4.8677 1.63073
26 -4.8583 1.56843
27 -4.8473 1.49112
28 -4.8272 1.33939
29 -4.8180 1.26572
30 -4.8087 1.18931
31 -4.8036 1.14682
32 -4.7838 0.98026
33 -4.7836 0.97781
34 -4.7696 0.86034
35 -4.7640 0.81378
36 -4.7403 0.62310
37 -4.7363 0.59240
38 -4.7190 0.46550
39 -4.7127 0.42235
40 -4.7060 0.37817
41 -4.6793 0.22336
42 -4.6586 0.12726
43 -4.6457 0.07848
44 -4.6358 0.04653
45 -4.6291 0.02743
46 -4.5890 -0.04722
47 -4.5744 -0.06044
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.698 -0.322 -0.011 -0.010 0.017 0.001 0.002 -0.003
-0.322 0.041 0.010 0.006 -0.011 -0.000 -0.000 0.000
-0.011 0.010 1.016 0.026 0.013 -0.001 -0.001 -0.000
-0.010 0.006 0.026 1.000 -0.009 -0.001 -0.001 0.001
0.017 -0.011 0.013 -0.009 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.45187 -186.09067 -343.50487 -37.52101 -12.20774 1.28897
Hartree 327.51405 392.02645 260.39438 -26.54050 -11.51342 10.44891
E(xc) -193.34900 -193.24796 -193.38037 0.01708 -0.06842 -0.02120
Local -721.99199 -838.87265 -539.03715 67.92280 24.32335 -3.29792
n-local 173.48089 167.80935 163.83242 -1.62973 0.10544 -3.93519
augment -34.82201 -33.54804 -32.41788 0.34995 0.02235 1.03116
Kinetic 668.35520 668.49087 664.69290 -2.96990 0.67753 -5.10683
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7954334 -17.9633592 -13.9512922 -0.3712998 1.3390917 0.4079021
in kB -11.7162432 -13.3242995 -10.3483537 -0.2754112 0.9932696 0.3025609
external PRESSURE = -11.7962988 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.115E+02 -.758E+00 -.434E+01 -.116E+02 0.100E+01 0.443E+01 0.127E+00 -.263E+00 -.601E-01 -.359E-02 -.116E-01 -.833E-02
0.981E+01 -.138E+01 -.421E+01 -.996E+01 0.146E+01 0.398E+01 0.123E+00 -.309E-01 0.303E+00 0.216E-01 0.629E-02 0.694E-02
-.288E+02 -.845E+01 -.839E+00 0.287E+02 0.877E+01 0.697E+00 0.283E-01 -.339E+00 0.142E+00 -.227E-01 0.270E-02 0.118E-01
0.145E+01 0.531E+01 0.258E+01 -.168E+01 -.515E+01 -.236E+01 0.230E+00 -.185E+00 -.253E+00 0.654E-02 0.383E-02 -.194E-03
0.554E+01 0.166E+02 -.686E+01 -.830E+01 -.183E+02 0.854E+01 0.272E+01 0.167E+01 -.169E+01 -.303E-02 0.574E-03 -.532E-03
-.677E+01 -.189E+01 -.455E+01 0.687E+01 0.188E+01 0.433E+01 -.340E-01 0.164E-01 0.267E+00 -.990E-02 -.248E-02 -.345E-02
-.680E+01 0.400E+01 0.222E+01 0.701E+01 -.431E+01 -.201E+01 -.251E+00 0.366E+00 -.271E+00 -.733E-02 0.126E-02 -.325E-02
0.119E+01 0.368E+01 0.394E+00 -.114E+01 -.359E+01 -.372E+00 -.383E-01 -.125E+00 -.328E-01 -.862E-03 -.850E-02 -.595E-03
0.305E+02 -.164E+02 0.409E+01 -.332E+02 0.182E+02 -.314E+01 0.262E+01 -.181E+01 -.898E+00 -.438E-03 0.325E-02 0.504E-02
0.232E+01 0.638E+01 0.355E+01 -.201E+01 -.608E+01 -.327E+01 -.315E+00 -.304E+00 -.297E+00 0.853E-03 0.652E-04 0.291E-02
-.784E+01 0.647E+01 0.698E+01 0.101E+02 -.844E+01 -.754E+01 -.227E+01 0.196E+01 0.544E+00 0.146E-02 0.103E-02 -.704E-04
-.298E+01 -.108E+01 0.158E+01 0.295E+01 0.109E+01 -.158E+01 -.184E-01 0.259E-01 -.201E-01 -.150E-02 0.949E-03 0.465E-03
-.190E+02 -.330E+01 0.589E+01 0.216E+02 0.443E+01 -.681E+01 -.256E+01 -.111E+01 0.892E+00 -.168E-02 0.117E-02 0.418E-03
0.135E+01 0.295E+00 -.120E+01 -.129E+01 -.365E+00 0.124E+01 -.197E-01 0.620E-02 -.174E-01 0.488E-03 -.232E-02 0.133E-02
-.156E+01 -.161E+01 0.153E+01 0.151E+01 0.171E+01 -.157E+01 0.925E-02 0.418E-01 0.561E-01 0.113E-02 -.444E-03 -.484E-03
-.456E+01 -.433E+01 0.103E+01 0.454E+01 0.426E+01 -.105E+01 -.234E-01 0.106E+00 -.248E-01 -.181E-02 -.405E-03 0.148E-02
-.227E+01 -.140E+01 -.308E+01 0.228E+01 0.141E+01 0.306E+01 0.167E-02 0.458E-02 0.369E-01 -.103E-02 -.153E-02 0.178E-03
0.179E+01 -.615E+00 -.200E+01 -.178E+01 0.578E+00 0.201E+01 -.196E-01 0.284E-01 -.506E-02 0.910E-03 0.131E-02 -.145E-02
0.585E+01 0.629E+00 0.181E+00 -.585E+01 -.672E+00 -.161E+00 -.153E-01 0.214E-01 -.216E-01 0.213E-02 0.143E-02 -.113E-02
0.256E+01 0.127E+00 -.195E+01 -.260E+01 -.121E+00 0.190E+01 -.176E-01 -.268E-01 0.614E-02 0.194E-02 0.230E-04 -.841E-03
-.101E+01 -.581E+00 0.524E+00 0.101E+01 0.644E+00 -.531E+00 -.442E-02 -.279E-01 0.276E-02 0.519E-03 0.147E-02 -.961E-04
0.152E+01 -.297E+00 0.105E+01 -.154E+01 0.243E+00 -.107E+01 0.814E-02 -.494E-03 -.823E-02 0.280E-02 -.947E-03 0.140E-02
0.133E+01 -.137E+01 -.304E+01 -.138E+01 0.135E+01 0.296E+01 0.298E-01 0.369E-01 0.131E-01 0.152E-02 -.132E-02 0.241E-04
0.264E+01 0.367E+00 -.225E+01 -.257E+01 -.363E+00 0.218E+01 -.283E-01 -.360E-01 0.468E-02 0.362E-03 0.164E-02 -.279E-03
0.475E+01 -.944E-01 0.851E+00 -.469E+01 0.105E-01 -.769E+00 0.120E-01 0.319E-01 -.454E-01 0.120E-02 0.176E-02 -.174E-02
-.133E+01 0.447E+00 -.921E+00 0.144E+01 -.524E+00 0.990E+00 0.120E-01 0.831E-01 0.148E-01 -.109E-02 0.754E-03 -.858E-03
-.168E+01 -.156E+01 -.259E+01 0.163E+01 0.161E+01 0.255E+01 -.222E-01 -.439E-01 0.315E-01 -.295E-02 -.277E-03 -.106E-02
0.451E+01 -.841E+00 0.346E+01 -.449E+01 0.895E+00 -.346E+01 0.216E-01 -.347E-01 0.301E-01 0.209E-02 -.155E-02 0.129E-02
-.435E+01 0.153E+01 0.320E+01 0.438E+01 -.154E+01 -.316E+01 -.357E-01 -.407E-01 0.896E-02 -.139E-02 -.118E-02 0.950E-03
-----------------------------------------------------------------------------------------------
-.269E+00 -.431E-01 0.129E+01 0.133E-13 0.799E-14 0.355E-14 0.279E+00 0.289E-01 -.130E+01 -.137E-01 -.304E-02 0.984E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39194 12.38057 6.10067 -0.005360 -0.028017 0.016368
14.49098 7.03749 9.73411 0.000164 0.049242 0.082306
6.73264 5.37721 5.13478 -0.030105 -0.015100 0.010670
1.94559 3.37750 11.58949 0.010442 -0.019372 -0.038585
4.38019 1.08026 5.32634 -0.037525 -0.023120 -0.022171
7.58963 2.85133 10.54000 0.057758 -0.002938 0.043961
4.85301 -0.89604 11.92199 -0.047169 0.053297 -0.066174
10.06737 0.15039 6.68605 0.011229 -0.035252 -0.010840
-0.00360 8.50987 3.77485 0.015062 -0.034567 0.051631
2.84184 5.43033 4.29365 0.000371 0.000187 -0.017083
1.13987 7.52580 3.47808 0.039911 -0.005917 -0.019581
8.09345 7.84295 1.74072 -0.050285 0.043191 -0.020511
5.73233 1.65339 4.86130 -0.022742 0.017918 -0.024383
11.86975 12.44697 11.59849 0.035244 -0.065829 0.023483
1.83033 8.33605 0.26806 -0.038048 0.143897 0.018024
4.61990 8.72798 4.06454 -0.040971 0.041083 -0.044809
3.67865 7.38315 8.31000 0.010944 0.010591 0.020866
10.48742 8.97016 10.57929 -0.005686 -0.006109 -0.002657
14.28844 4.32850 5.37749 -0.007500 -0.019140 -0.002701
13.15028 2.81922 8.66728 -0.055625 -0.020042 -0.039930
10.58244 5.01988 6.12737 -0.003343 0.037210 -0.005302
11.88025 3.22293 2.33558 -0.005697 -0.055407 -0.027316
-0.08196 11.00992 9.80303 -0.018625 0.017934 -0.059815
11.29981 5.17279 10.84720 0.041884 -0.029003 -0.070954
12.31219 8.20308 6.89011 0.069572 -0.049674 0.033932
6.83738 9.76192 8.18585 0.115584 0.007220 0.082954
7.81608 6.75349 8.92387 -0.075746 0.010994 -0.004751
12.61212 -0.78966 3.05875 0.048461 0.018804 0.040917
8.04106 1.80146 3.05799 -0.012198 -0.042085 0.052451
-----------------------------------------------------------------------------------
total drift: -0.002979 -0.017255 0.007392
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.0945084460 eV
energy without entropy= -20.5148137636 energy(sigma->0) = -20.90127689
d Force =-0.5482592E-02[-0.545E-02,-0.551E-02] d Energy =-0.5484911E-02 0.232E-05
d Force = 0.9086919E-01[ 0.906E-01, 0.912E-01] d Ewald = 0.9086937E-01-0.176E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.704E-02 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 102.2804
eigenvalue spectrum of G is437.6273437.6273105.9016105.9016 59.8622 59.8622 35.3857 22.0676 22.0676 15.6037
9.7324 9.7324 8.2736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.4073577E-01 (-0.4963708E+00)
number of electron 64.0000029 magnetization
augmentation part -0.5560784 magnetization
free energy = -0.210537760513E+02 energy without entropy= -0.204716265060E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.5925294E-01 (-0.2234746E-01)
number of electron 64.0000036 magnetization
augmentation part -0.3909585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0305
0.0305
free energy = -0.211130289871E+02 energy without entropy= -0.205938665363E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) : 0.4360604E-01 (-0.1645748E-01)
number of electron 64.0000026 magnetization
augmentation part -0.5542718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0547
0.0894 0.0200
free energy = -0.210694229466E+02 energy without entropy= -0.204933715152E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.5754664E-02 (-0.8683089E-02)
number of electron 64.0000029 magnetization
augmentation part -0.6424397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0813
0.1977 0.0287 0.0174
free energy = -0.210751776111E+02 energy without entropy= -0.204864629196E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1191500E-01 (-0.5012916E-02)
number of electron 64.0000027 magnetization
augmentation part -0.5487907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1037
0.3054 0.0645 0.0276 0.0173
free energy = -0.210632626116E+02 energy without entropy= -0.204807427321E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1097238E-01 (-0.4487934E-02)
number of electron 64.0000034 magnetization
augmentation part -0.4869803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1266
0.4730 0.0937 0.0289 0.0171 0.0203
free energy = -0.210742349961E+02 energy without entropy= -0.205250207758E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1128734E-01 (-0.3686312E-02)
number of electron 64.0000028 magnetization
augmentation part -0.5676630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1500
0.6127 0.1438 0.0783 0.0283 0.0172 0.0196
free energy = -0.210629476542E+02 energy without entropy= -0.204758464226E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 8) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1301119E-02 (-0.9301869E-03)
number of electron 64.0000029 magnetization
augmentation part -0.5453472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1340
0.6122 0.1497 0.0795 0.0171 0.0195 0.0281 0.0319
free energy = -0.210642487734E+02 energy without entropy= -0.204857975190E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 9) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.3951583E-04 (-0.5262772E-03)
number of electron 64.0000028 magnetization
augmentation part -0.5575357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1430
0.5330 0.3241 0.1260 0.0778 0.0283 0.0196 0.0172 0.0179
free energy = -0.210642092576E+02 energy without entropy= -0.204801095917E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 10) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.3689562E-03 (-0.4473358E-03)
number of electron 64.0000029 magnetization
augmentation part -0.5484435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1864
0.6432 0.6432 0.1331 0.0997 0.0758 0.0283 0.0196 0.0171 0.0178
free energy = -0.210638403013E+02 energy without entropy= -0.204854374796E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1757298E-03 (-0.2445823E-03)
number of electron 64.0000029 magnetization
augmentation part -0.5511625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2463
0.9639 0.9639 0.1602 0.1353 0.0831 0.0735 0.0283 0.0196 0.0171 0.0178
free energy = -0.210640160311E+02 energy without entropy= -0.204824802336E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1447640E-03 (-0.1626016E-03)
number of electron 64.0000029 magnetization
augmentation part -0.5485135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2965
1.3625 1.1633 0.2344 0.1440 0.1214 0.0806 0.0726 0.0283 0.0196 0.0171
0.0178
free energy = -0.210638712671E+02 energy without entropy= -0.204831501800E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.5467822E-05 (-0.9481840E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5488066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3173
1.8877 0.9957 0.2891 0.1627 0.1273 0.1106 0.0800 0.0721 0.0283 0.0196
0.0171 0.0178
free energy = -0.210638657993E+02 energy without entropy= -0.204842719489E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 14) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.2940511E-04 (-0.6190844E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5516885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3227
2.0992 0.9565 0.3634 0.1977 0.1399 0.1188 0.0860 0.0783 0.0722 0.0283
0.0196 0.0171 0.0178
free energy = -0.210638363942E+02 energy without entropy= -0.204820328198E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 15) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.1553037E-04 (-0.3384058E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5511275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3237
2.1882 0.9317 0.4715 0.2279 0.1510 0.1391 0.1110 0.0819 0.0754 0.0717
0.0283 0.0196 0.0171 0.0178
free energy = -0.210638208638E+02 energy without entropy= -0.204831495805E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8068291E-05 (-0.1970439E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5528442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3328
2.2732 0.8552 0.6873 0.2946 0.1957 0.1483 0.1229 0.1033 0.0824 0.0754
0.0716 0.0283 0.0196 0.0171 0.0178
free energy = -0.210638289321E+02 energy without entropy= -0.204824458027E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 17) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.5488523E-06 (-0.1116369E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5515008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3464
2.3482 0.8894 0.8894 0.3616 0.2138 0.1668 0.1362 0.1258 0.0999 0.0820
0.0750 0.0716 0.0283 0.0196 0.0171 0.0178
free energy = -0.210638294810E+02 energy without entropy= -0.204828691938E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 18) ---------------------------------------
eigenvalue-minimisations : 307
total energy-change (2. order) : 0.1164281E-04 (-0.3593457E-05)
number of electron 64.0000029 magnetization
augmentation part -0.5513077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3479
2.3953 0.9579 0.9579 0.3814 0.2098 0.2098 0.1470 0.1362 0.1116 0.0962
0.0822 0.0751 0.0716 0.0283 0.0196 0.0171 0.0178
free energy = -0.210638178382E+02 energy without entropy= -0.204830179718E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 19) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2793954E-05 (-0.1311657E-05)
number of electron 64.0000029 magnetization
augmentation part -0.5513077 magnetization
free energy = -0.210638150442E+02 energy without entropy= -0.204829993862E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8052 2 -74.0087 3 -73.9848 4 -96.2042 5 -95.6718
6 -96.1033 7 -96.1035 8 -96.3288 9 -95.7292 10 -78.8800
11 -40.8402 12 -40.5233 13 -41.0688 14 -40.5998 15 -40.2520
16 -40.4700 17 -40.6086 18 -40.6983 19 -40.7314 20 -40.6052
21 -40.6878 22 -40.6224 23 -40.6410 24 -40.6659 25 -40.5131
26 -40.2939 27 -40.6542 28 -40.3651 29 -40.1379
E-fermi : -4.7868 XC(G=0): -3.4224 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6327 2.00000
2 -16.2719 2.00000
3 -16.2642 2.00000
4 -16.2183 2.00000
5 -12.5760 2.00000
6 -12.4360 2.00000
7 -11.7270 2.00000
8 -11.7229 2.00000
9 -11.6560 2.00000
10 -11.5961 2.00000
11 -7.2336 2.00000
12 -7.0661 2.00000
13 -5.2977 2.00181
14 -5.2346 2.00686
15 -5.1883 2.01560
16 -5.0889 2.05436
17 -5.0680 2.06309
18 -5.0474 2.06923
19 -5.0364 2.07075
20 -5.0072 2.06548
21 -4.9482 1.98351
22 -4.9392 1.95939
23 -4.9228 1.90550
24 -4.8889 1.75156
25 -4.8811 1.70818
26 -4.8667 1.61984
27 -4.8581 1.56328
28 -4.8521 1.52149
29 -4.8199 1.27612
30 -4.8131 1.22021
31 -4.8064 1.16517
32 -4.7980 1.09476
33 -4.7823 0.96168
34 -4.7645 0.81273
35 -4.7616 0.78878
36 -4.7495 0.69066
37 -4.7237 0.49409
38 -4.7094 0.39614
39 -4.6978 0.32295
40 -4.6897 0.27594
41 -4.6701 0.17493
42 -4.6579 0.12194
43 -4.6517 0.09808
44 -4.6340 0.03943
45 -4.6163 -0.00465
46 -4.6039 -0.02767
47 -4.5734 -0.06154
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6326 2.00000
2 -16.2719 2.00000
3 -16.2642 2.00000
4 -16.2182 2.00000
5 -12.5760 2.00000
6 -12.4359 2.00000
7 -11.7270 2.00000
8 -11.7229 2.00000
9 -11.6560 2.00000
10 -11.5962 2.00000
11 -7.2335 2.00000
12 -7.0661 2.00000
13 -5.3135 2.00125
14 -5.2485 2.00522
15 -5.1437 2.03008
16 -5.1264 2.03726
17 -5.0836 2.05673
18 -5.0471 2.06928
19 -5.0312 2.07091
20 -4.9689 2.02632
21 -4.9466 1.97959
22 -4.9303 1.93169
23 -4.9175 1.88502
24 -4.8999 1.80788
25 -4.8713 1.64949
26 -4.8707 1.64513
27 -4.8482 1.49332
28 -4.8342 1.38905
29 -4.8246 1.31364
30 -4.8072 1.17125
31 -4.8047 1.15056
32 -4.7899 1.02582
33 -4.7773 0.91978
34 -4.7617 0.78916
35 -4.7546 0.73169
36 -4.7419 0.63063
37 -4.7370 0.59246
38 -4.7279 0.52440
39 -4.7113 0.40902
40 -4.6995 0.33350
41 -4.6746 0.19634
42 -4.6661 0.15703
43 -4.6334 0.03767
44 -4.6294 0.02668
45 -4.6128 -0.01177
46 -4.5998 -0.03395
47 -4.5912 -0.04543
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6326 2.00000
2 -16.2719 2.00000
3 -16.2642 2.00000
4 -16.2182 2.00000
5 -12.5760 2.00000
6 -12.4359 2.00000
7 -11.7270 2.00000
8 -11.7229 2.00000
9 -11.6561 2.00000
10 -11.5961 2.00000
11 -7.2336 2.00000
12 -7.0660 2.00000
13 -5.2924 2.00204
14 -5.2204 2.00895
15 -5.1708 2.02052
16 -5.1571 2.02506
17 -5.0821 2.05738
18 -5.0543 2.06756
19 -5.0222 2.07016
20 -4.9812 2.04394
21 -4.9564 2.00263
22 -4.9379 1.95554
23 -4.9017 1.81629
24 -4.8881 1.74750
25 -4.8819 1.71263
26 -4.8666 1.61922
27 -4.8562 1.54958
28 -4.8369 1.40976
29 -4.8303 1.35841
30 -4.8143 1.23038
31 -4.7992 1.10450
32 -4.7901 1.02749
33 -4.7792 0.93560
34 -4.7636 0.80517
35 -4.7496 0.69130
36 -4.7315 0.55124
37 -4.7256 0.50817
38 -4.7242 0.49811
39 -4.7122 0.41500
40 -4.6873 0.26240
41 -4.6779 0.21272
42 -4.6660 0.15636
43 -4.6359 0.04505
44 -4.6316 0.03259
45 -4.6225 0.00924
46 -4.6188 0.00085
47 -4.5688 -0.06426
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6325 2.00000
2 -16.2719 2.00000
3 -16.2642 2.00000
4 -16.2182 2.00000
5 -12.5760 2.00000
6 -12.4359 2.00000
7 -11.7270 2.00000
8 -11.7229 2.00000
9 -11.6561 2.00000
10 -11.5962 2.00000
11 -7.2335 2.00000
12 -7.0660 2.00000
13 -5.3014 2.00166
14 -5.2450 2.00560
15 -5.1838 2.01677
16 -5.1320 2.03487
17 -5.0643 2.06444
18 -5.0459 2.06952
19 -5.0202 2.06980
20 -4.9906 2.05399
21 -4.9510 1.99037
22 -4.9293 1.92844
23 -4.9038 1.82619
24 -4.8836 1.72243
25 -4.8678 1.62685
26 -4.8589 1.56820
27 -4.8476 1.48892
28 -4.8276 1.33770
29 -4.8176 1.25700
30 -4.8097 1.19203
31 -4.8040 1.14457
32 -4.7851 0.98528
33 -4.7842 0.97820
34 -4.7697 0.85623
35 -4.7651 0.81783
36 -4.7404 0.61889
37 -4.7377 0.59816
38 -4.7190 0.46097
39 -4.7135 0.42318
40 -4.7073 0.38259
41 -4.6791 0.21916
42 -4.6597 0.12953
43 -4.6455 0.07581
44 -4.6364 0.04641
45 -4.6304 0.02927
46 -4.5906 -0.04604
47 -4.5752 -0.06031
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000
16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.181 -0.001
-0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.181 -0.001 0.006 -13.471 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.698 -0.322 -0.012 -0.010 0.017 0.001 0.002 -0.003
-0.322 0.041 0.010 0.006 -0.011 -0.000 -0.000 0.000
-0.012 0.010 1.016 0.026 0.013 -0.001 -0.001 -0.000
-0.010 0.006 0.026 1.000 -0.008 -0.001 -0.001 0.001
0.017 -0.011 0.013 -0.008 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.32582 -187.08121 -343.29157 -37.56095 -12.25481 1.30767
Hartree 327.81630 391.05517 260.36338 -26.52737 -11.49202 10.43216
E(xc) -193.35052 -193.24842 -193.37941 0.01731 -0.06822 -0.01969
Local -722.40186 -836.86519 -539.37096 67.96147 24.40292 -3.22755
n-local 173.49487 167.84241 163.92418 -1.65695 0.07445 -3.97530
augment -34.81671 -33.54685 -32.43497 0.35506 0.02814 1.04080
Kinetic 668.38457 668.40194 664.75417 -2.95967 0.63866 -5.18844
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7298805 -17.9728540 -13.9658769 -0.3710935 1.3291210 0.3696525
in kB -11.6676194 -13.3313422 -10.3591719 -0.2752582 0.9858739 0.2741893
external PRESSURE = -11.7860445 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.115E+02 -.684E+00 -.436E+01 -.116E+02 0.913E+00 0.444E+01 0.131E+00 -.256E+00 -.696E-01 -.538E-02 -.784E-03 -.146E-02
0.978E+01 -.138E+01 -.420E+01 -.989E+01 0.144E+01 0.398E+01 0.125E+00 -.873E-02 0.297E+00 -.709E-02 0.668E-02 -.367E-02
-.287E+02 -.853E+01 -.820E+00 0.286E+02 0.885E+01 0.694E+00 0.389E-01 -.345E+00 0.136E+00 0.303E-02 0.195E-02 -.137E-02
0.159E+01 0.536E+01 0.285E+01 -.182E+01 -.520E+01 -.266E+01 0.247E+00 -.170E+00 -.221E+00 0.627E-03 -.931E-03 0.363E-02
0.571E+01 0.167E+02 -.711E+01 -.847E+01 -.184E+02 0.879E+01 0.273E+01 0.166E+01 -.171E+01 0.174E-02 -.447E-02 -.144E-02
-.678E+01 -.192E+01 -.454E+01 0.689E+01 0.192E+01 0.432E+01 -.528E-01 -.116E-01 0.260E+00 -.355E-02 -.419E-02 -.208E-02
-.676E+01 0.404E+01 0.238E+01 0.693E+01 -.436E+01 -.223E+01 -.214E+00 0.382E+00 -.225E+00 0.209E-02 -.524E-02 0.740E-02
0.964E+00 0.374E+01 0.350E+00 -.909E+00 -.368E+01 -.339E+00 -.495E-01 -.991E-01 -.177E-01 0.510E-03 -.719E-03 0.250E-02
0.305E+02 -.165E+02 0.416E+01 -.331E+02 0.183E+02 -.320E+01 0.261E+01 -.184E+01 -.908E+00 0.221E-02 0.375E-02 -.390E-02
0.241E+01 0.618E+01 0.343E+01 -.211E+01 -.587E+01 -.313E+01 -.306E+00 -.318E+00 -.312E+00 0.718E-02 0.599E-02 -.772E-02
-.780E+01 0.657E+01 0.685E+01 0.101E+02 -.855E+01 -.740E+01 -.226E+01 0.197E+01 0.532E+00 0.797E-03 0.934E-03 -.131E-02
-.299E+01 -.108E+01 0.160E+01 0.296E+01 0.109E+01 -.160E+01 -.188E-01 0.264E-01 -.202E-01 -.639E-03 0.251E-02 -.179E-02
-.190E+02 -.325E+01 0.595E+01 0.215E+02 0.437E+01 -.687E+01 -.256E+01 -.110E+01 0.903E+00 0.428E-02 -.442E-03 -.138E-02
0.129E+01 0.314E+00 -.124E+01 -.124E+01 -.384E+00 0.127E+01 -.206E-01 0.620E-02 -.182E-01 0.347E-03 -.280E-02 -.452E-03
-.157E+01 -.162E+01 0.157E+01 0.152E+01 0.171E+01 -.161E+01 0.799E-02 0.408E-01 0.560E-01 0.123E-05 0.171E-02 0.795E-04
-.451E+01 -.434E+01 0.997E+00 0.449E+01 0.427E+01 -.102E+01 -.230E-01 0.106E+00 -.258E-01 -.459E-03 0.112E-02 -.191E-02
-.224E+01 -.140E+01 -.309E+01 0.226E+01 0.141E+01 0.307E+01 0.175E-02 0.516E-02 0.368E-01 -.569E-03 0.470E-04 0.876E-03
0.177E+01 -.603E+00 -.199E+01 -.175E+01 0.569E+00 0.199E+01 -.199E-01 0.286E-01 -.500E-02 0.338E-03 0.363E-03 -.774E-04
0.583E+01 0.640E+00 0.162E+00 -.582E+01 -.680E+00 -.147E+00 -.157E-01 0.223E-01 -.226E-01 0.418E-03 -.257E-03 0.614E-03
0.253E+01 0.132E+00 -.195E+01 -.257E+01 -.132E+00 0.191E+01 -.168E-01 -.269E-01 0.686E-02 -.296E-03 -.201E-03 -.267E-03
-.105E+01 -.579E+00 0.494E+00 0.105E+01 0.645E+00 -.505E+00 -.422E-02 -.280E-01 0.268E-02 0.602E-03 -.112E-03 0.138E-02
0.150E+01 -.263E+00 0.105E+01 -.152E+01 0.215E+00 -.107E+01 0.860E-02 0.167E-03 -.825E-02 0.682E-03 -.111E-02 -.164E-03
0.130E+01 -.138E+01 -.301E+01 -.135E+01 0.136E+01 0.294E+01 0.296E-01 0.361E-01 0.132E-01 -.705E-03 -.125E-02 0.729E-03
0.259E+01 0.341E+00 -.223E+01 -.252E+01 -.338E+00 0.216E+01 -.280E-01 -.354E-01 0.534E-02 0.111E-02 0.279E-02 -.123E-02
0.471E+01 -.125E+00 0.849E+00 -.465E+01 0.390E-01 -.771E+00 0.118E-01 0.318E-01 -.450E-01 0.615E-03 0.976E-03 0.219E-02
-.135E+01 0.433E+00 -.960E+00 0.144E+01 -.512E+00 0.102E+01 0.123E-01 0.826E-01 0.146E-01 0.171E-02 0.353E-03 0.189E-02
-.168E+01 -.159E+01 -.259E+01 0.162E+01 0.164E+01 0.255E+01 -.225E-01 -.447E-01 0.313E-01 0.945E-03 0.183E-02 0.146E-02
0.448E+01 -.835E+00 0.344E+01 -.445E+01 0.887E+00 -.342E+01 0.222E-01 -.346E-01 0.298E-01 0.697E-03 -.343E-03 -.654E-03
-.440E+01 0.154E+01 0.323E+01 0.442E+01 -.154E+01 -.319E+01 -.363E-01 -.413E-01 0.890E-02 -.126E-03 -.233E-02 0.325E-03
-----------------------------------------------------------------------------------------------
-.345E+00 -.664E-01 0.128E+01 0.711E-14 0.666E-14 -.444E-14 0.333E+00 0.391E-01 -.127E+01 0.111E-01 0.583E-02 -.782E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39201 12.39032 6.09653 -0.005270 -0.027175 0.013067
14.49054 7.03792 9.71833 0.002991 0.057979 0.081214
6.74651 5.37602 5.12720 -0.025465 -0.017747 0.008755
1.95277 3.37727 11.61431 0.016550 -0.015148 -0.029780
4.39229 1.08112 5.33235 -0.025245 -0.019166 -0.023964
7.56871 2.83949 10.52799 0.055245 -0.010254 0.043937
4.87044 -0.90734 11.95480 -0.039519 0.059894 -0.061198
10.06116 0.16714 6.69380 0.006195 -0.032802 -0.004294
-0.00654 8.51228 3.76834 0.015154 -0.041162 0.050536
2.85072 5.42697 4.29018 0.002008 -0.002539 -0.021976
1.13431 7.52328 3.47794 0.038526 -0.005001 -0.019709
8.10324 7.83766 1.74128 -0.051856 0.044796 -0.020897
5.74408 1.65106 4.86063 -0.030190 0.014929 -0.022664
11.85188 12.46338 11.58238 0.033111 -0.065461 0.015380
1.83803 8.30784 0.26442 -0.044617 0.138772 0.019925
4.62869 8.72176 4.06619 -0.039928 0.041403 -0.049137
3.67607 7.39423 8.29936 0.013232 0.015077 0.020250
10.48978 8.97829 10.58417 -0.006064 -0.004557 -0.001897
14.28517 4.33849 5.37280 -0.010319 -0.016473 -0.007604
13.16246 2.81329 8.68942 -0.055177 -0.025793 -0.033130
10.58767 5.01933 6.12373 -0.003116 0.039253 -0.006878
11.87760 3.24272 2.33139 -0.005716 -0.048398 -0.029024
-0.08368 11.00828 9.81134 -0.019717 0.013297 -0.058958
11.29049 5.17355 10.86586 0.041865 -0.028750 -0.064395
12.29193 8.20543 6.88613 0.068575 -0.052155 0.034637
6.81871 9.74867 8.16642 0.112213 0.004397 0.079921
7.82860 6.74350 8.92577 -0.076024 0.006626 -0.005012
12.59830 -0.79175 3.05017 0.048526 0.018026 0.040438
8.03744 1.80869 3.05374 -0.015968 -0.041867 0.052455
-----------------------------------------------------------------------------------
total drift: -0.001102 -0.021420 0.006835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.0638150442 eV
energy without entropy= -20.4829993862 energy(sigma->0) = -20.87020982
d Force =-0.3059182E-01[-0.296E-01,-0.316E-01] d Energy =-0.3069340E-01 0.102E-03
d Force = 0.6511713E+00[ 0.635E+00, 0.667E+00] d Ewald = 0.6511807E+00-0.940E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.680E-02 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 145.7987
eigenvalue spectrum of G is588.9752588.9752439.0958101.6254 72.1128 72.1128 57.0473 29.7225 23.3411 23.3411
8.2767 10.2523 10.2523 16.0510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4979359E-02 (-0.3088208E+01)
number of electron 64.0000009 magnetization
augmentation part -0.5234693 magnetization
free energy = -0.210687971967E+02 energy without entropy= -0.205030544922E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.5384532E+00 (-0.1785984E+00)
number of electron 63.9999986 magnetization
augmentation part -1.2729570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0244
0.0244
free energy = -0.216072503831E+02 energy without entropy= -0.210203727997E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) : 0.4319175E+00 (-0.1276065E+00)
number of electron 64.0000017 magnetization
augmentation part -0.4975118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0501
0.0781 0.0221
free energy = -0.211753328406E+02 energy without entropy= -0.206538369058E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1444727E-01 (-0.3891059E-01)
number of electron 64.0000001 magnetization
augmentation part -0.4448343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0768
0.1798 0.0310 0.0197
free energy = -0.211897801137E+02 energy without entropy= -0.206410505974E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.3200418E-01 (-0.3217738E-01)
number of electron 64.0000011 magnetization
augmentation part -0.5787241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1034
0.3106 0.0586 0.0254 0.0188
free energy = -0.211577759290E+02 energy without entropy= -0.206176473386E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8627321E-01 (-0.4803291E-01)
number of electron 64.0000003 magnetization
augmentation part -0.7236164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1375
0.5404 0.0806 0.0283 0.0206 0.0175
free energy = -0.212440491388E+02 energy without entropy= -0.206891303394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) : 0.1140633E+00 (-0.3206162E-01)
number of electron 64.0000010 magnetization
augmentation part -0.5349406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1452
0.6040 0.1281 0.0730 0.0281 0.0206 0.0173
free energy = -0.211299858402E+02 energy without entropy= -0.205587305925E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 8) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.2740203E-01 (-0.1245814E-01)
number of electron 64.0000005 magnetization
augmentation part -0.5083059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1300
0.6080 0.1434 0.0739 0.0281 0.0207 0.0173 0.0188
free energy = -0.211573878741E+02 energy without entropy= -0.206034118224E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 9) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) : 0.2677158E-01 (-0.8534895E-02)
number of electron 64.0000009 magnetization
augmentation part -0.5447388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1407
0.4869 0.3519 0.1306 0.0727 0.0281 0.0206 0.0171 0.0178
free energy = -0.211306162936E+02 energy without entropy= -0.205551179113E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 10) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.7255053E-02 (-0.2064907E-02)
number of electron 64.0000009 magnetization
augmentation part -0.5420520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2026
0.7067 0.7067 0.1440 0.1100 0.0727 0.0281 0.0206 0.0178 0.0171
free energy = -0.211378713462E+02 energy without entropy= -0.205643727060E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2347052E-04 (-0.1471854E-02)
number of electron 64.0000008 magnetization
augmentation part -0.5404993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2430
0.9396 0.9396 0.1617 0.1412 0.0911 0.0727 0.0281 0.0206 0.0178 0.0171
free energy = -0.211378478756E+02 energy without entropy= -0.205628848881E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 12) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) : 0.1280971E-02 (-0.8891560E-03)
number of electron 64.0000008 magnetization
augmentation part -0.5433664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2825
1.1717 1.1717 0.2591 0.1543 0.1160 0.0731 0.0782 0.0281 0.0206 0.0171
0.0178
free energy = -0.211365669045E+02 energy without entropy= -0.205601503013E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1635175E-03 (-0.4489562E-03)
number of electron 64.0000008 magnetization
augmentation part -0.5495745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3108
1.5852 1.1032 0.3844 0.1783 0.1363 0.1080 0.0728 0.0774 0.0281 0.0206
0.0171 0.0178
free energy = -0.211364033870E+02 energy without entropy= -0.205590524255E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2001128E-03 (-0.3678682E-03)
number of electron 64.0000008 magnetization
augmentation part -0.5531702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3255
1.9606 0.9966 0.4851 0.2101 0.1419 0.1165 0.0892 0.0730 0.0751 0.0281
0.0206 0.0171 0.0178
free energy = -0.211366034998E+02 energy without entropy= -0.205564301016E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 15) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.4059745E-05 (-0.3411858E-03)
number of electron 64.0000008 magnetization
augmentation part -0.5523559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3262
2.1059 0.9682 0.5449 0.2467 0.1412 0.1412 0.1077 0.0824 0.0727 0.0727
0.0281 0.0206 0.0171 0.0178
free energy = -0.211366075596E+02 energy without entropy= -0.205586671508E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2624753E-03 (-0.1619443E-03)
number of electron 64.0000008 magnetization
augmentation part -0.5562435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3317
2.1822 0.9399 0.5550 0.4071 0.2029 0.1495 0.1256 0.1051 0.0281 0.0206
0.0171 0.0178 0.0804 0.0727 0.0711
free energy = -0.211363450843E+02 energy without entropy= -0.205565714755E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8330356E-04 (-0.9939484E-04)
number of electron 64.0000008 magnetization
augmentation part -0.5548555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3515
2.2835 0.8580 0.8580 0.5658 0.2242 0.1602 0.1312 0.1312 0.0281 0.0206
0.0171 0.0178 0.1031 0.0809 0.0724 0.0716
free energy = -0.211364283879E+02 energy without entropy= -0.205568650739E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6829190E-04 (-0.4862401E-04)
number of electron 64.0000008 magnetization
augmentation part -0.5527874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3655
2.3552 0.9827 0.9827 0.5689 0.2489 0.2489 0.1525 0.1421 0.0281 0.0206
0.0171 0.0178 0.1202 0.1035 0.0807 0.0725 0.0714
free energy = -0.211363600960E+02 energy without entropy= -0.205574093179E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.2719633E-04 (-0.2606084E-04)
number of electron 64.0000008 magnetization
augmentation part -0.5518280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3807
2.4572 1.0994 1.0994 0.5657 0.4394 0.2301 0.1626 0.0281 0.0206 0.0171
0.0178 0.1329 0.1329 0.1218 0.1033 0.0807 0.0725 0.0714
free energy = -0.211363872923E+02 energy without entropy= -0.205581034899E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.2404028E-04 (-0.9427699E-05)
number of electron 64.0000008 magnetization
augmentation part -0.5520024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3821
2.4974 1.1359 1.1359 0.5339 0.5339 0.2289 0.2289 0.1542 0.1542 0.0281
0.0206 0.0171 0.0178 0.1291 0.1165 0.1030 0.0808 0.0725 0.0714
free energy = -0.211363632520E+02 energy without entropy= -0.205579546702E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 21) ---------------------------------------
eigenvalue-minimisations : 355
total energy-change (2. order) :-0.6921321E-05 (-0.5011020E-05)
number of electron 64.0000008 magnetization
augmentation part -0.5520024 magnetization
free energy = -0.211363701733E+02 energy without entropy= -0.205581457267E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8026 2 -74.0113 3 -73.9832 4 -96.2090 5 -95.6768
6 -96.1081 7 -96.1028 8 -96.3317 9 -95.7086 10 -78.8798
11 -40.8222 12 -40.5222 13 -41.0820 14 -40.6018 15 -40.2510
16 -40.4675 17 -40.5943 18 -40.7060 19 -40.7353 20 -40.5900
21 -40.6834 22 -40.6199 23 -40.6474 24 -40.6647 25 -40.5095
26 -40.2857 27 -40.6550 28 -40.3732 29 -40.1315
E-fermi : -4.7864 XC(G=0): -3.4211 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6332 2.00000
2 -16.2719 2.00000
3 -16.2634 2.00000
4 -16.2176 2.00000
5 -12.5860 2.00000
6 -12.4162 2.00000
7 -11.7278 2.00000
8 -11.7238 2.00000
9 -11.6581 2.00000
10 -11.5978 2.00000
11 -7.2385 2.00000
12 -7.0494 2.00000
13 -5.2985 2.00176
14 -5.2363 2.00658
15 -5.2017 2.01238
16 -5.0903 2.05351
17 -5.0716 2.06156
18 -5.0510 2.06831
19 -5.0341 2.07086
20 -5.0089 2.06645
21 -4.9500 1.98911
22 -4.9383 1.95808
23 -4.9227 1.90651
24 -4.8882 1.75045
25 -4.8815 1.71264
26 -4.8681 1.63180
27 -4.8578 1.56361
28 -4.8499 1.50885
29 -4.8176 1.26093
30 -4.8106 1.20335
31 -4.8060 1.16498
32 -4.7980 1.09868
33 -4.7819 0.96211
34 -4.7636 0.80883
35 -4.7606 0.78400
36 -4.7492 0.69120
37 -4.7232 0.49385
38 -4.7077 0.38762
39 -4.6956 0.31236
40 -4.6876 0.26644
41 -4.6687 0.17070
42 -4.6602 0.13320
43 -4.6508 0.09638
44 -4.6349 0.04337
45 -4.6181 0.00021
46 -4.6016 -0.03061
47 -4.5775 -0.05830
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6331 2.00000
2 -16.2719 2.00000
3 -16.2634 2.00000
4 -16.2176 2.00000
5 -12.5860 2.00000
6 -12.4162 2.00000
7 -11.7278 2.00000
8 -11.7238 2.00000
9 -11.6581 2.00000
10 -11.5978 2.00000
11 -7.2385 2.00000
12 -7.0493 2.00000
13 -5.3182 2.00111
14 -5.2532 2.00471
15 -5.1438 2.02985
16 -5.1323 2.03456
17 -5.0873 2.05488
18 -5.0459 2.06944
19 -5.0313 2.07092
20 -4.9670 2.02393
21 -4.9463 1.97994
22 -4.9305 1.93379
23 -4.9214 1.90187
24 -4.9014 1.81702
25 -4.8739 1.66813
26 -4.8697 1.64174
27 -4.8483 1.49763
28 -4.8368 1.41188
29 -4.8231 1.30541
30 -4.8060 1.16505
31 -4.8035 1.14421
32 -4.7902 1.03278
33 -4.7760 0.91242
34 -4.7580 0.76254
35 -4.7551 0.73908
36 -4.7412 0.62845
37 -4.7372 0.59772
38 -4.7268 0.51979
39 -4.7110 0.40974
40 -4.7000 0.33943
41 -4.6746 0.19884
42 -4.6656 0.15649
43 -4.6323 0.03586
44 -4.6286 0.02583
45 -4.6134 -0.00970
46 -4.6016 -0.03064
47 -4.5869 -0.04967
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6331 2.00000
2 -16.2719 2.00000
3 -16.2634 2.00000
4 -16.2176 2.00000
5 -12.5860 2.00000
6 -12.4162 2.00000
7 -11.7278 2.00000
8 -11.7238 2.00000
9 -11.6581 2.00000
10 -11.5977 2.00000
11 -7.2385 2.00000
12 -7.0493 2.00000
13 -5.2953 2.00189
14 -5.2235 2.00838
15 -5.1735 2.01959
16 -5.1650 2.02222
17 -5.0817 2.05736
18 -5.0559 2.06700
19 -5.0270 2.07076
20 -4.9823 2.04577
21 -4.9577 2.00632
22 -4.9364 1.95221
23 -4.9033 1.82595
24 -4.8878 1.74804
25 -4.8829 1.72092
26 -4.8669 1.62408
27 -4.8573 1.56047
28 -4.8366 1.41077
29 -4.8277 1.34169
30 -4.8113 1.20926
31 -4.7984 1.10204
32 -4.7878 1.01213
33 -4.7778 0.92755
34 -4.7648 0.81850
35 -4.7480 0.68223
36 -4.7304 0.54601
37 -4.7280 0.52859
38 -4.7234 0.49554
39 -4.7115 0.41274
40 -4.6850 0.25245
41 -4.6768 0.20977
42 -4.6625 0.14298
43 -4.6364 0.04771
44 -4.6307 0.03154
45 -4.6217 0.00854
46 -4.6200 0.00455
47 -4.5703 -0.06314
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6330 2.00000
2 -16.2718 2.00000
3 -16.2634 2.00000
4 -16.2176 2.00000
5 -12.5860 2.00000
6 -12.4162 2.00000
7 -11.7278 2.00000
8 -11.7238 2.00000
9 -11.6581 2.00000
10 -11.5978 2.00000
11 -7.2385 2.00000
12 -7.0493 2.00000
13 -5.3063 2.00147
14 -5.2506 2.00495
15 -5.1845 2.01649
16 -5.1343 2.03372
17 -5.0642 2.06431
18 -5.0464 2.06933
19 -5.0242 2.07051
20 -4.9901 2.05391
21 -4.9508 1.99105
22 -4.9281 1.92556
23 -4.9052 1.83484
24 -4.8856 1.73607
25 -4.8692 1.63862
26 -4.8602 1.57986
27 -4.8495 1.50623
28 -4.8253 1.32237
29 -4.8204 1.28313
30 -4.8098 1.19699
31 -4.8046 1.15319
32 -4.7833 0.97427
33 -4.7827 0.96895
34 -4.7696 0.85899
35 -4.7650 0.82006
36 -4.7416 0.63125
37 -4.7351 0.58183
38 -4.7205 0.47472
39 -4.7105 0.40625
40 -4.7051 0.37108
41 -4.6811 0.23169
42 -4.6596 0.13063
43 -4.6447 0.07458
44 -4.6364 0.04772
45 -4.6288 0.02616
46 -4.5881 -0.04843
47 -4.5729 -0.06156
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.002 0.001 -10.179 0.004 0.002
0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003
0.000 0.000 0.004 -10.181 -0.001 0.006 -13.469 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.463
total augmentation occupancy for first ion, spin component: 1
2.700 -0.323 -0.011 -0.010 0.017 0.001 0.001 -0.003
-0.323 0.041 0.009 0.007 -0.011 -0.000 -0.000 0.000
-0.011 0.009 1.015 0.025 0.014 -0.001 -0.001 -0.000
-0.010 0.007 0.025 1.002 -0.009 -0.001 -0.001 0.001
0.017 -0.011 0.014 -0.009 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -241.52279 -184.47288 -342.59234 -37.62386 -12.83322 2.17323
Hartree 326.36133 393.30804 261.46808 -26.76403 -12.03140 11.39435
E(xc) -193.35522 -193.25943 -193.38814 0.01659 -0.06869 -0.02277
Local -719.71576 -841.87952 -541.07444 68.12394 25.56760 -5.08572
n-local 173.49261 167.91603 163.85191 -1.56716 0.11505 -3.92365
augment -34.81840 -33.57081 -32.41981 0.32844 0.02324 1.02857
Kinetic 668.12528 668.46427 664.70080 -2.88428 0.52221 -5.13438
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9636723 -18.0250003 -13.9846460 -0.3703562 1.2947911 0.4296290
in kB -11.8410342 -13.3700217 -10.3730939 -0.2747113 0.9604097 0.3186768
external PRESSURE = -11.8613833 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.117E+02 -.509E+00 -.437E+01 -.119E+02 0.696E+00 0.447E+01 0.142E+00 -.206E+00 -.115E+00 0.437E-02 0.693E-02 0.953E-02
0.100E+02 -.137E+01 -.366E+01 -.102E+02 0.147E+01 0.342E+01 0.173E+00 -.428E-01 0.336E+00 0.300E-01 -.730E-02 0.436E-02
-.288E+02 -.855E+01 -.882E+00 0.287E+02 0.888E+01 0.748E+00 0.545E-01 -.343E+00 0.157E+00 -.160E-01 -.181E-02 -.676E-02
0.120E+01 0.550E+01 0.235E+01 -.137E+01 -.538E+01 -.209E+01 0.153E+00 -.128E+00 -.306E+00 -.547E-02 0.508E-02 -.832E-02
0.521E+01 0.169E+02 -.669E+01 -.792E+01 -.186E+02 0.836E+01 0.265E+01 0.173E+01 -.168E+01 -.116E-01 0.595E-02 0.284E-02
-.677E+01 -.188E+01 -.462E+01 0.687E+01 0.188E+01 0.439E+01 -.363E-01 -.554E-02 0.261E+00 -.208E-02 0.331E-03 0.839E-02
-.685E+01 0.392E+01 0.199E+01 0.703E+01 -.425E+01 -.172E+01 -.186E+00 0.382E+00 -.348E+00 -.157E-01 0.547E-02 -.128E-01
0.138E+01 0.369E+01 0.477E+00 -.136E+01 -.362E+01 -.469E+00 -.185E-01 -.109E+00 -.852E-03 0.856E-02 0.202E-02 -.472E-02
0.308E+02 -.166E+02 0.365E+01 -.333E+02 0.184E+02 -.267E+01 0.258E+01 -.176E+01 -.981E+00 0.562E-02 -.911E-02 0.745E-02
0.198E+01 0.658E+01 0.349E+01 -.163E+01 -.629E+01 -.321E+01 -.334E+00 -.282E+00 -.292E+00 -.235E-01 -.838E-02 0.450E-02
-.788E+01 0.633E+01 0.697E+01 0.102E+02 -.831E+01 -.754E+01 -.227E+01 0.196E+01 0.553E+00 0.608E-03 -.325E-02 0.178E-02
-.298E+01 -.109E+01 0.157E+01 0.295E+01 0.111E+01 -.157E+01 -.184E-01 0.259E-01 -.197E-01 -.144E-03 -.302E-02 0.200E-02
-.190E+02 -.339E+01 0.589E+01 0.216E+02 0.456E+01 -.681E+01 -.256E+01 -.113E+01 0.890E+00 -.214E-02 0.294E-02 -.630E-03
0.143E+01 0.232E+00 -.121E+01 -.137E+01 -.316E+00 0.125E+01 -.188E-01 0.586E-02 -.175E-01 0.198E-02 0.552E-02 0.976E-03
-.164E+01 -.171E+01 0.158E+01 0.156E+01 0.181E+01 -.160E+01 0.514E-02 0.421E-01 0.608E-01 0.101E-02 -.304E-02 -.324E-02
-.466E+01 -.438E+01 0.107E+01 0.465E+01 0.431E+01 -.109E+01 -.241E-01 0.105E+00 -.240E-01 -.194E-02 -.285E-02 0.176E-02
-.232E+01 -.140E+01 -.299E+01 0.233E+01 0.140E+01 0.298E+01 0.116E-02 0.363E-02 0.378E-01 -.399E-02 -.288E-03 0.426E-03
0.187E+01 -.640E+00 -.200E+01 -.186E+01 0.595E+00 0.200E+01 -.193E-01 0.267E-01 -.547E-02 0.157E-02 -.528E-03 0.307E-03
0.597E+01 0.575E+00 0.118E+00 -.596E+01 -.619E+00 -.112E+00 -.149E-01 0.218E-01 -.234E-01 0.174E-02 -.255E-03 -.597E-03
0.260E+01 0.247E-01 -.196E+01 -.264E+01 -.329E-01 0.191E+01 -.166E-01 -.273E-01 0.697E-02 0.501E-02 0.100E-02 -.650E-04
-.111E+01 -.620E+00 0.500E+00 0.109E+01 0.682E+00 -.508E+00 -.562E-02 -.289E-01 0.319E-02 0.299E-02 -.118E-02 -.307E-02
0.162E+01 -.298E+00 0.114E+01 -.163E+01 0.245E+00 -.114E+01 0.874E-02 -.444E-03 -.585E-02 0.153E-02 0.168E-02 -.332E-03
0.134E+01 -.157E+01 -.281E+01 -.140E+01 0.153E+01 0.277E+01 0.287E-01 0.352E-01 0.140E-01 0.450E-02 0.111E-02 -.326E-02
0.269E+01 0.432E+00 -.223E+01 -.263E+01 -.407E+00 0.215E+01 -.285E-01 -.350E-01 0.467E-02 0.368E-02 -.426E-02 0.329E-02
0.476E+01 -.550E-01 0.879E+00 -.470E+01 -.217E-01 -.799E+00 0.119E-01 0.327E-01 -.458E-01 0.422E-02 -.586E-04 -.102E-02
-.135E+01 0.501E+00 -.845E+00 0.145E+01 -.571E+00 0.922E+00 0.111E-01 0.844E-01 0.154E-01 -.460E-02 0.587E-03 -.167E-02
-.167E+01 -.156E+01 -.258E+01 0.163E+01 0.161E+01 0.254E+01 -.219E-01 -.444E-01 0.319E-01 -.341E-02 -.111E-02 -.900E-03
0.457E+01 -.824E+00 0.341E+01 -.455E+01 0.878E+00 -.341E+01 0.212E-01 -.339E-01 0.294E-01 0.515E-03 0.237E-02 0.253E-02
-.438E+01 0.157E+01 0.321E+01 0.440E+01 -.158E+01 -.317E+01 -.360E-01 -.404E-01 0.874E-02 0.180E-02 0.306E-02 -.140E-02
-----------------------------------------------------------------------------------------------
-.231E+00 -.248E+00 0.146E+01 0.133E-13 -.355E-14 -.400E-14 0.229E+00 0.239E+00 -.146E+01 -.108E-01 -.239E-02 0.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.40610 12.40035 6.08484 0.002397 -0.010953 -0.005741
14.50344 7.06382 9.76942 0.018913 0.051913 0.098139
6.72836 5.37148 5.14434 -0.019213 -0.017999 0.015740
1.91905 3.41626 11.55043 -0.015420 0.005210 -0.051224
4.37743 1.07899 5.31747 -0.063260 -0.029410 -0.008522
7.61586 2.84265 10.55128 0.056489 -0.009389 0.039527
4.81857 -0.87380 11.86578 -0.029001 0.060600 -0.085982
10.08808 0.14659 6.69015 0.018282 -0.032607 0.002387
0.01754 8.50408 3.77107 0.020140 -0.024675 0.007654
2.83324 5.42354 4.28821 -0.008326 0.005939 -0.015403
1.16103 7.52253 3.47178 0.048923 -0.021005 -0.015902
8.06848 7.85612 1.74144 -0.051190 0.040393 -0.015874
5.72425 1.66286 4.85499 -0.006100 0.030865 -0.030944
11.88098 12.42073 11.60377 0.045288 -0.072462 0.020470
1.78398 8.37474 0.30548 -0.065435 0.133983 0.034718
4.61199 8.71665 4.04917 -0.041152 0.031622 -0.039769
3.67901 7.37467 8.32448 0.007739 0.005282 0.024760
10.48793 8.94558 10.56897 -0.003512 -0.018655 -0.004974
14.28909 4.32311 5.34877 -0.000154 -0.022465 -0.018527
13.16119 2.79275 8.66931 -0.050015 -0.034121 -0.037064
10.56285 5.00950 6.12078 -0.016299 0.032554 -0.008173
11.88971 3.22016 2.36779 0.004347 -0.050834 -0.005563
-0.10050 10.98761 9.83347 -0.028464 -0.005159 -0.033402
11.30506 5.19438 10.83439 0.036608 -0.013879 -0.070516
12.33650 8.18740 6.88902 0.067381 -0.043680 0.033092
6.86504 9.77511 8.21185 0.109047 0.016106 0.090643
7.80430 6.74829 8.93130 -0.070792 0.010083 -0.003220
12.63356 -0.78627 3.05257 0.047062 0.022758 0.034881
8.02725 1.78902 3.06465 -0.014281 -0.040017 0.048788
-----------------------------------------------------------------------------------
total drift: -0.012982 -0.011667 0.001262
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.1363701733 eV
energy without entropy= -20.5581457267 energy(sigma->0) = -20.94362869
d Force = 0.7249984E-01[ 0.793E-01, 0.657E-01] d Energy = 0.7255513E-01-0.553E-04
d Force =-0.2110185E+01[-0.221E+01,-0.201E+01] d Ewald =-0.2110574E+01 0.389E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.708E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 168.3654
eigenvalue spectrum of G is762.4632762.4632487.4651124.4967 90.2399 90.2399 45.8532 45.8532 28.8787 22.1089
22.1089 8.2496 9.6995 9.6995 15.6618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3545847E-02 (-0.6676954E-02)
number of electron 64.0000006 magnetization
augmentation part -0.5510909 magnetization
free energy = -0.211328174048E+02 energy without entropy= -0.205542125766E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1437370E-02 (-0.4252610E-03)
number of electron 64.0000005 magnetization
augmentation part -0.5630283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0306
0.0306
free energy = -0.211342547752E+02 energy without entropy= -0.205507008120E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) : 0.1317707E-02 (-0.5234954E-03)
number of electron 64.0000006 magnetization
augmentation part -0.5449641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0626
0.1058 0.0195
free energy = -0.211329370679E+02 energy without entropy= -0.205584022861E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) : 0.1110851E-03 (-0.1538527E-03)
number of electron 64.0000006 magnetization
augmentation part -0.5547758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0579
0.1174 0.0368 0.0193
free energy = -0.211328259828E+02 energy without entropy= -0.205534476635E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1330536E-03 (-0.5707803E-04)
number of electron 64.0000006 magnetization
augmentation part -0.5497498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1084
0.3025 0.0930 0.0181 0.0201
free energy = -0.211329590364E+02 energy without entropy= -0.205547009260E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1725446E-04 (-0.4751020E-04)
number of electron 64.0000006 magnetization
augmentation part -0.5443828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1125
0.3850 0.0961 0.0435 0.0199 0.0178
free energy = -0.211329417820E+02 energy without entropy= -0.205558488445E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.5148184E-05 (-0.3182796E-04)
number of electron 64.0000006 magnetization
augmentation part -0.5577417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1278
0.5027 0.1151 0.0865 0.0178 0.0199 0.0247
free energy = -0.211329469302E+02 energy without entropy= -0.205524079563E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 8) ---------------------------------------
eigenvalue-minimisations : 286
total energy-change (2. order) :-0.3214609E-04 (-0.3229051E-04)
number of electron 64.0000006 magnetization
augmentation part -0.5531072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1264
0.5714 0.1377 0.0909 0.0286 0.0202 0.0176 0.0186
free energy = -0.211329790762E+02 energy without entropy= -0.205548997501E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8658885E-04 (-0.2256056E-04)
number of electron 64.0000006 magnetization
augmentation part -0.5506287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1356
0.6205 0.1919 0.1056 0.0838 0.0282 0.0199 0.0179 0.0171
free energy = -0.211328924874E+02 energy without entropy= -0.205544412934E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 10) ---------------------------------------
eigenvalue-minimisations : 209
total energy-change (2. order) :-0.9306085E-05 (-0.6159381E-05)
number of electron 64.0000006 magnetization
augmentation part -0.5506287 magnetization
free energy = -0.211329017935E+02 energy without entropy= -0.205542719246E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8026 2 -74.0120 3 -73.9836 4 -96.2095 5 -95.6760
6 -96.1082 7 -96.1039 8 -96.3311 9 -95.7103 10 -78.8803
11 -40.8236 12 -40.5225 13 -41.0817 14 -40.5998 15 -40.2518
16 -40.4673 17 -40.5951 18 -40.7053 19 -40.7364 20 -40.5895
21 -40.6828 22 -40.6215 23 -40.6474 24 -40.6637 25 -40.5090
26 -40.2855 27 -40.6542 28 -40.3742 29 -40.1325
E-fermi : -4.7865 XC(G=0): -3.4211 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6334 2.00000
2 -16.2720 2.00000
3 -16.2635 2.00000
4 -16.2177 2.00000
5 -12.5851 2.00000
6 -12.4173 2.00000
7 -11.7277 2.00000
8 -11.7240 2.00000
9 -11.6583 2.00000
10 -11.5983 2.00000
11 -7.2381 2.00000
12 -7.0504 2.00000
13 -5.2981 2.00178
14 -5.2359 2.00664
15 -5.2016 2.01243
16 -5.0904 2.05351
17 -5.0713 2.06169
18 -5.0508 2.06839
19 -5.0338 2.07087
20 -5.0092 2.06652
21 -4.9499 1.98851
22 -4.9383 1.95765
23 -4.9227 1.90618
24 -4.8883 1.75032
25 -4.8815 1.71222
26 -4.8682 1.63180
27 -4.8577 1.56267
28 -4.8500 1.50890
29 -4.8178 1.26131
30 -4.8107 1.20332
31 -4.8062 1.16650
32 -4.7982 1.09928
33 -4.7821 0.96320
34 -4.7638 0.80991
35 -4.7607 0.78397
36 -4.7492 0.69095
37 -4.7233 0.49360
38 -4.7078 0.38787
39 -4.6958 0.31322
40 -4.6879 0.26797
41 -4.6688 0.17058
42 -4.6601 0.13253
43 -4.6510 0.09655
44 -4.6351 0.04364
45 -4.6181 -0.00002
46 -4.6015 -0.03088
47 -4.5774 -0.05844
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6332 2.00000
2 -16.2719 2.00000
3 -16.2635 2.00000
4 -16.2177 2.00000
5 -12.5851 2.00000
6 -12.4173 2.00000
7 -11.7277 2.00000
8 -11.7240 2.00000
9 -11.6583 2.00000
10 -11.5983 2.00000
11 -7.2380 2.00000
12 -7.0503 2.00000
13 -5.3177 2.00112
14 -5.2529 2.00475
15 -5.1437 2.02992
16 -5.1322 2.03463
17 -5.0870 2.05506
18 -5.0459 2.06945
19 -5.0315 2.07092
20 -4.9669 2.02362
21 -4.9463 1.97965
22 -4.9305 1.93349
23 -4.9215 1.90179
24 -4.9013 1.81631
25 -4.8739 1.66740
26 -4.8696 1.64066
27 -4.8485 1.49796
28 -4.8368 1.41177
29 -4.8231 1.30462
30 -4.8061 1.16553
31 -4.8034 1.14289
32 -4.7903 1.03285
33 -4.7761 0.91260
34 -4.7582 0.76310
35 -4.7553 0.74002
36 -4.7414 0.62926
37 -4.7374 0.59854
38 -4.7268 0.51912
39 -4.7112 0.41000
40 -4.7002 0.33965
41 -4.6747 0.19879
42 -4.6659 0.15740
43 -4.6326 0.03645
44 -4.6286 0.02553
45 -4.6132 -0.01021
46 -4.6015 -0.03092
47 -4.5866 -0.05013
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6332 2.00000
2 -16.2719 2.00000
3 -16.2635 2.00000
4 -16.2177 2.00000
5 -12.5851 2.00000
6 -12.4173 2.00000
7 -11.7277 2.00000
8 -11.7240 2.00000
9 -11.6583 2.00000
10 -11.5983 2.00000
11 -7.2381 2.00000
12 -7.0503 2.00000
13 -5.2948 2.00192
14 -5.2231 2.00847
15 -5.1734 2.01963
16 -5.1651 2.02223
17 -5.0817 2.05741
18 -5.0556 2.06711
19 -5.0269 2.07075
20 -4.9826 2.04596
21 -4.9576 2.00583
22 -4.9363 1.95171
23 -4.9031 1.82462
24 -4.8879 1.74819
25 -4.8830 1.72062
26 -4.8671 1.62461
27 -4.8570 1.55799
28 -4.8367 1.41076
29 -4.8280 1.34293
30 -4.8114 1.20925
31 -4.7984 1.10121
32 -4.7880 1.01311
33 -4.7780 0.92852
34 -4.7649 0.81903
35 -4.7482 0.68231
36 -4.7304 0.54536
37 -4.7280 0.52813
38 -4.7237 0.49640
39 -4.7116 0.41307
40 -4.6853 0.25336
41 -4.6771 0.21043
42 -4.6627 0.14342
43 -4.6365 0.04782
44 -4.6309 0.03161
45 -4.6219 0.00876
46 -4.6200 0.00426
47 -4.5702 -0.06327
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6332 2.00000
2 -16.2719 2.00000
3 -16.2635 2.00000
4 -16.2176 2.00000
5 -12.5851 2.00000
6 -12.4173 2.00000
7 -11.7277 2.00000
8 -11.7240 2.00000
9 -11.6583 2.00000
10 -11.5983 2.00000
11 -7.2380 2.00000
12 -7.0503 2.00000
13 -5.3058 2.00149
14 -5.2503 2.00499
15 -5.1843 2.01655
16 -5.1344 2.03369
17 -5.0646 2.06423
18 -5.0462 2.06939
19 -5.0238 2.07045
20 -4.9903 2.05398
21 -4.9508 1.99080
22 -4.9280 1.92499
23 -4.9052 1.83420
24 -4.8856 1.73531
25 -4.8692 1.63834
26 -4.8602 1.57924
27 -4.8496 1.50622
28 -4.8252 1.32090
29 -4.8203 1.28193
30 -4.8100 1.19800
31 -4.8045 1.15180
32 -4.7835 0.97524
33 -4.7827 0.96847
34 -4.7697 0.85844
35 -4.7651 0.82072
36 -4.7418 0.63202
37 -4.7353 0.58266
38 -4.7205 0.47387
39 -4.7107 0.40716
40 -4.7052 0.37150
41 -4.6813 0.23224
42 -4.6599 0.13144
43 -4.6446 0.07378
44 -4.6366 0.04809
45 -4.6288 0.02591
46 -4.5882 -0.04845
47 -4.5726 -0.06182
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.002 0.001 -10.179 0.004 0.002
0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003
0.000 0.000 0.004 -10.181 -0.001 0.006 -13.469 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.700 -0.323 -0.012 -0.010 0.017 0.001 0.001 -0.003
-0.323 0.041 0.009 0.007 -0.011 -0.000 -0.000 0.000
-0.012 0.009 1.016 0.025 0.014 -0.001 -0.001 -0.000
-0.010 0.007 0.025 1.002 -0.009 -0.001 -0.001 0.001
0.017 -0.011 0.014 -0.009 1.028 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -241.53880 -184.56373 -342.57546 -37.60793 -12.82510 2.18854
Hartree 326.26079 393.26416 261.66849 -26.75250 -12.00658 11.40007
E(xc) -193.35427 -193.25866 -193.38745 0.01660 -0.06839 -0.02252
Local -719.58404 -841.74101 -541.31404 68.10131 25.53597 -5.11694
n-local 173.49871 167.93049 163.86866 -1.57069 0.11571 -3.93095
augment -34.81703 -33.57000 -32.41999 0.32868 0.02288 1.02962
Kinetic 668.14036 668.46489 664.73007 -2.88373 0.51937 -5.12990
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9249851 -18.0045586 -13.9604383 -0.3682633 1.2938596 0.4179237
in kB -11.8123380 -13.3548591 -10.3551378 -0.2731589 0.9597187 0.3099944
external PRESSURE = -11.8407783 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.118E+02 -.469E+00 -.438E+01 -.119E+02 0.674E+00 0.447E+01 0.143E+00 -.205E+00 -.116E+00 -.134E-01 -.111E-01 0.166E-01
0.101E+02 -.137E+01 -.365E+01 -.102E+02 0.147E+01 0.341E+01 0.174E+00 -.427E-01 0.338E+00 -.160E-01 0.277E-02 0.187E-02
-.288E+02 -.855E+01 -.881E+00 0.287E+02 0.888E+01 0.746E+00 0.563E-01 -.342E+00 0.156E+00 0.591E-02 -.102E-02 -.464E-02
0.121E+01 0.552E+01 0.238E+01 -.137E+01 -.538E+01 -.212E+01 0.155E+00 -.132E+00 -.300E+00 -.688E-02 -.221E-02 -.439E-02
0.520E+01 0.169E+02 -.671E+01 -.791E+01 -.186E+02 0.838E+01 0.265E+01 0.174E+01 -.168E+01 -.185E-02 0.593E-03 0.152E-02
-.678E+01 -.187E+01 -.461E+01 0.686E+01 0.187E+01 0.439E+01 -.390E-01 -.584E-02 0.257E+00 0.955E-02 -.435E-02 0.121E-02
-.688E+01 0.392E+01 0.199E+01 0.703E+01 -.424E+01 -.174E+01 -.178E+00 0.381E+00 -.339E+00 0.131E-02 0.147E-02 -.413E-02
0.136E+01 0.370E+01 0.464E+00 -.132E+01 -.363E+01 -.467E+00 -.190E-01 -.107E+00 -.823E-03 0.454E-02 -.373E-02 0.546E-02
0.308E+02 -.167E+02 0.365E+01 -.333E+02 0.184E+02 -.265E+01 0.258E+01 -.176E+01 -.988E+00 -.480E-02 0.201E-02 0.296E-02
0.194E+01 0.657E+01 0.347E+01 -.161E+01 -.628E+01 -.319E+01 -.337E+00 -.280E+00 -.294E+00 -.591E-02 -.375E-02 0.189E-03
-.788E+01 0.632E+01 0.697E+01 0.102E+02 -.831E+01 -.754E+01 -.227E+01 0.196E+01 0.553E+00 -.865E-03 0.558E-03 -.210E-03
-.298E+01 -.110E+01 0.157E+01 0.295E+01 0.111E+01 -.157E+01 -.184E-01 0.258E-01 -.196E-01 0.187E-02 0.475E-04 -.270E-03
-.190E+02 -.340E+01 0.590E+01 0.216E+02 0.456E+01 -.682E+01 -.256E+01 -.113E+01 0.891E+00 0.840E-03 0.768E-03 -.123E-03
0.143E+01 0.238E+00 -.121E+01 -.137E+01 -.317E+00 0.125E+01 -.189E-01 0.595E-02 -.175E-01 -.105E-02 -.839E-03 -.266E-02
-.164E+01 -.172E+01 0.157E+01 0.157E+01 0.181E+01 -.160E+01 0.534E-02 0.417E-01 0.605E-01 -.142E-02 0.849E-03 -.320E-03
-.466E+01 -.439E+01 0.107E+01 0.464E+01 0.431E+01 -.109E+01 -.240E-01 0.105E+00 -.240E-01 0.118E-02 -.195E-04 -.110E-02
-.232E+01 -.140E+01 -.299E+01 0.233E+01 0.140E+01 0.298E+01 0.110E-02 0.390E-02 0.379E-01 -.102E-02 0.105E-02 0.189E-03
0.187E+01 -.646E+00 -.200E+01 -.186E+01 0.598E+00 0.200E+01 -.193E-01 0.265E-01 -.547E-02 0.921E-03 0.108E-02 -.453E-03
0.597E+01 0.575E+00 0.111E+00 -.596E+01 -.620E+00 -.108E+00 -.149E-01 0.219E-01 -.232E-01 -.142E-02 -.185E-03 0.211E-02
0.261E+01 0.265E-01 -.196E+01 -.264E+01 -.340E-01 0.192E+01 -.164E-01 -.273E-01 0.702E-02 -.105E-02 -.610E-03 0.262E-03
-.111E+01 -.619E+00 0.494E+00 0.110E+01 0.680E+00 -.506E+00 -.556E-02 -.286E-01 0.319E-02 0.647E-03 0.232E-03 0.931E-03
0.162E+01 -.291E+00 0.113E+01 -.162E+01 0.241E+00 -.113E+01 0.861E-02 -.214E-03 -.623E-02 -.105E-02 -.676E-04 -.807E-03
0.135E+01 -.157E+01 -.280E+01 -.140E+01 0.153E+01 0.276E+01 0.289E-01 0.353E-01 0.141E-01 -.213E-02 0.309E-03 -.192E-02
0.269E+01 0.428E+00 -.222E+01 -.263E+01 -.407E+00 0.215E+01 -.286E-01 -.350E-01 0.496E-02 0.914E-03 0.523E-03 -.138E-02
0.475E+01 -.599E-01 0.876E+00 -.469E+01 -.176E-01 -.799E+00 0.116E-01 0.328E-01 -.456E-01 -.158E-03 0.546E-03 0.173E-02
-.136E+01 0.496E+00 -.849E+00 0.145E+01 -.567E+00 0.925E+00 0.107E-01 0.842E-01 0.152E-01 0.414E-02 0.258E-02 0.114E-03
-.168E+01 -.156E+01 -.258E+01 0.162E+01 0.161E+01 0.254E+01 -.218E-01 -.445E-01 0.319E-01 0.406E-02 0.171E-02 0.131E-03
0.457E+01 -.822E+00 0.341E+01 -.454E+01 0.878E+00 -.340E+01 0.211E-01 -.341E-01 0.292E-01 -.124E-02 -.391E-03 0.810E-03
-.438E+01 0.158E+01 0.321E+01 0.440E+01 -.158E+01 -.317E+01 -.360E-01 -.402E-01 0.843E-02 0.132E-02 -.884E-04 0.270E-03
-----------------------------------------------------------------------------------------------
-.221E+00 -.247E+00 0.144E+01 0.977E-14 -.400E-14 0.222E-14 0.237E+00 0.246E+00 -.145E+01 -.230E-01 -.112E-01 0.139E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.40717 12.40207 6.08368 0.003039 -0.009911 -0.006617
14.50332 7.06365 9.76869 0.019658 0.052426 0.099092
6.73005 5.37162 5.14364 -0.018546 -0.017543 0.015983
1.92015 3.41604 11.55275 -0.014967 0.004490 -0.050693
4.37850 1.07858 5.31791 -0.060932 -0.029521 -0.008229
7.61506 2.84261 10.55039 0.056933 -0.009290 0.039183
4.81928 -0.87606 11.86813 -0.028209 0.060524 -0.086460
10.08663 0.14779 6.69076 0.018915 -0.032858 0.002009
0.01720 8.50397 3.77088 0.020735 -0.025704 0.008058
2.83343 5.42355 4.28767 -0.009120 0.006202 -0.016030
1.16069 7.52236 3.47172 0.048491 -0.020262 -0.016051
8.06958 7.85556 1.74150 -0.051485 0.040401 -0.015822
5.72516 1.66274 4.85499 -0.007761 0.030942 -0.030864
11.88060 12.42165 11.60207 0.045831 -0.072637 0.020447
1.78400 8.37081 0.30471 -0.066303 0.133505 0.033967
4.61311 8.71615 4.04931 -0.041165 0.031166 -0.039936
3.67834 7.37574 8.32351 0.007619 0.005885 0.025415
10.48779 8.94518 10.56944 -0.003591 -0.020107 -0.005050
14.28940 4.32405 5.34933 -0.000176 -0.022179 -0.018325
13.16265 2.79198 8.66976 -0.049544 -0.034988 -0.037456
10.56344 5.00989 6.12097 -0.016600 0.033538 -0.008084
11.88901 3.22227 2.36644 0.003965 -0.049903 -0.006513
-0.09989 10.98776 9.83617 -0.028939 -0.005229 -0.032292
11.30387 5.19613 10.83745 0.035775 -0.013028 -0.069426
12.33313 8.18856 6.88944 0.066227 -0.043757 0.033209
6.86188 9.77332 8.21001 0.108348 0.015707 0.091010
7.80669 6.74761 8.93165 -0.070589 0.009713 -0.003007
12.63255 -0.78670 3.05058 0.047208 0.022237 0.034217
8.02660 1.79000 3.06342 -0.014815 -0.039819 0.048264
-----------------------------------------------------------------------------------
total drift: -0.007447 -0.011932 -0.000281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.1329017935 eV
energy without entropy= -20.5542719246 energy(sigma->0) = -20.94002517
d Force =-0.3465326E-02[-0.345E-02,-0.348E-02] d Energy =-0.3468380E-02 0.305E-05
d Force = 0.8996853E-01[ 0.897E-01, 0.902E-01] d Ewald = 0.8996863E-01-0.994E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.706E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 178.8469
eigenvalue spectrum of G is939.6336939.6336311.0232112.5487112.5487 59.5160 59.5160 39.9970 12.4499 12.4499
7.8021 9.2882 21.3073 21.3073 23.6826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1557048E-01 (-0.2632632E+00)
number of electron 64.0000025 magnetization
augmentation part -0.5518363 magnetization
free energy = -0.211484629705E+02 energy without entropy= -0.205721948519E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) :-0.3411248E-01 (-0.1214957E-01)
number of electron 64.0000026 magnetization
augmentation part -0.5445621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0234
0.0234
free energy = -0.211825754501E+02 energy without entropy= -0.206134683968E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) : 0.3195230E-01 (-0.1097177E-01)
number of electron 64.0000025 magnetization
augmentation part -0.5314948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0713
0.1243 0.0184
free energy = -0.211506231455E+02 energy without entropy= -0.205789150484E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.5137808E-02 (-0.2512197E-02)
number of electron 64.0000023 magnetization
augmentation part -0.6237954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0863
0.2089 0.0320 0.0182
free energy = -0.211557609538E+02 energy without entropy= -0.205636622097E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.3079147E-02 (-0.2122589E-02)
number of electron 64.0000025 magnetization
augmentation part -0.5231590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1074
0.3155 0.0716 0.0181 0.0245
free energy = -0.211526818065E+02 energy without entropy= -0.205896814204E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2955375E-02 (-0.1914909E-02)
number of electron 64.0000024 magnetization
augmentation part -0.5283223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1217
0.4406 0.0996 0.0298 0.0181 0.0204
free energy = -0.211556371815E+02 energy without entropy= -0.205810221344E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3729412E-02 (-0.1402990E-02)
number of electron 64.0000025 magnetization
augmentation part -0.5640361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1498
0.6051 0.1506 0.0771 0.0280 0.0180 0.0198
free energy = -0.211519077691E+02 energy without entropy= -0.205710236385E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 8) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2429838E-03 (-0.4069367E-03)
number of electron 64.0000025 magnetization
augmentation part -0.5483476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1414
0.6066 0.1634 0.0898 0.0642 0.0279 0.0180 0.0198
free energy = -0.211521507529E+02 energy without entropy= -0.205768467985E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 9) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9321347E-03 (-0.3820094E-03)
number of electron 64.0000023 magnetization
augmentation part -0.5575134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1446
0.5948 0.2719 0.1331 0.0743 0.0279 0.0198 0.0180 0.0171
free energy = -0.211530828876E+02 energy without entropy= -0.205725083793E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 10) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.1341132E-02 (-0.2902609E-03)
number of electron 64.0000025 magnetization
augmentation part -0.5504801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1761
0.5698 0.5698 0.1613 0.1277 0.0740 0.0280 0.0198 0.0180 0.0169
free energy = -0.211517417551E+02 energy without entropy= -0.205757517112E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 11) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.4234737E-03 (-0.7246182E-04)
number of electron 64.0000025 magnetization
augmentation part -0.5507137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2275
0.8374 0.8374 0.1909 0.1443 0.1085 0.0740 0.0280 0.0198 0.0180 0.0169
free energy = -0.211521652288E+02 energy without entropy= -0.205750799553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4671635E-04 (-0.7641102E-04)
number of electron 64.0000025 magnetization
augmentation part -0.5494440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2821
1.1766 1.1766 0.2319 0.1629 0.1223 0.0747 0.0753 0.0280 0.0198 0.0180
0.0169
free energy = -0.211522119452E+02 energy without entropy= -0.205766587313E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) : 0.8518795E-04 (-0.4376973E-04)
number of electron 64.0000025 magnetization
augmentation part -0.5509426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2996
1.6345 1.0248 0.2537 0.1879 0.1445 0.1204 0.0738 0.0727 0.0280 0.0198
0.0180 0.0169
free energy = -0.211521267572E+02 energy without entropy= -0.205754672321E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 14) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3215485E-05 (-0.2179697E-04)
number of electron 64.0000025 magnetization
augmentation part -0.5506620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3278
2.0713 0.9454 0.4130 0.2317 0.1572 0.1239 0.0902 0.0740 0.0725 0.0280
0.0198 0.0180 0.0169
free energy = -0.211521299727E+02 energy without entropy= -0.205753348559E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 15) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.1286785E-04 (-0.1311627E-04)
number of electron 64.0000025 magnetization
augmentation part -0.5507907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3265
2.1989 0.9209 0.4858 0.2418 0.1580 0.1302 0.1204 0.0861 0.0745 0.0710
0.0280 0.0198 0.0180 0.0169
free energy = -0.211521428406E+02 energy without entropy= -0.205757445774E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 16) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.1155481E-04 (-0.5776035E-05)
number of electron 64.0000025 magnetization
augmentation part -0.5518774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3191
2.2319 0.9038 0.5076 0.2513 0.1819 0.1571 0.1330 0.1096 0.0825 0.0744
0.0715 0.0280 0.0198 0.0180 0.0169
free energy = -0.211521312858E+02 energy without entropy= -0.205753354612E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 17) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.1206346E-05 (-0.4310416E-05)
number of electron 64.0000025 magnetization
augmentation part -0.5518774 magnetization
free energy = -0.211521324921E+02 energy without entropy= -0.205752686905E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8043 2 -74.0125 3 -73.9842 4 -96.2108 5 -95.6789
6 -96.1113 7 -96.1039 8 -96.3322 9 -95.7068 10 -78.8808
11 -40.8267 12 -40.5228 13 -41.0789 14 -40.6005 15 -40.2471
16 -40.4656 17 -40.5919 18 -40.7057 19 -40.7346 20 -40.5884
21 -40.6847 22 -40.6230 23 -40.6525 24 -40.6633 25 -40.5121
26 -40.2823 27 -40.6522 28 -40.3757 29 -40.1286
E-fermi : -4.7870 XC(G=0): -3.4209 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6338 2.00000
2 -16.2723 2.00000
3 -16.2641 2.00000
4 -16.2184 2.00000
5 -12.5849 2.00000
6 -12.4173 2.00000
7 -11.7280 2.00000
8 -11.7245 2.00000
9 -11.6593 2.00000
10 -11.5995 2.00000
11 -7.2389 2.00000
12 -7.0490 2.00000
13 -5.2984 2.00179
14 -5.2361 2.00669
15 -5.2043 2.01197
16 -5.0902 2.05388
17 -5.0733 2.06114
18 -5.0523 2.06814
19 -5.0354 2.07082
20 -5.0076 2.06558
21 -4.9509 1.98980
22 -4.9394 1.95948
23 -4.9232 1.90601
24 -4.8890 1.75109
25 -4.8814 1.70849
26 -4.8697 1.63791
27 -4.8578 1.55937
28 -4.8500 1.50501
29 -4.8180 1.25920
30 -4.8108 1.19967
31 -4.8071 1.16932
32 -4.7986 1.09795
33 -4.7829 0.96545
34 -4.7643 0.80963
35 -4.7612 0.78394
36 -4.7501 0.69400
37 -4.7239 0.49419
38 -4.7086 0.38948
39 -4.6950 0.30541
40 -4.6875 0.26292
41 -4.6692 0.17022
42 -4.6610 0.13396
43 -4.6511 0.09488
44 -4.6353 0.04266
45 -4.6189 0.00071
46 -4.6017 -0.03148
47 -4.5783 -0.05817
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6337 2.00000
2 -16.2723 2.00000
3 -16.2640 2.00000
4 -16.2183 2.00000
5 -12.5849 2.00000
6 -12.4172 2.00000
7 -11.7279 2.00000
8 -11.7245 2.00000
9 -11.6593 2.00000
10 -11.5995 2.00000
11 -7.2388 2.00000
12 -7.0490 2.00000
13 -5.3185 2.00111
14 -5.2535 2.00474
15 -5.1456 2.02940
16 -5.1334 2.03434
17 -5.0878 2.05494
18 -5.0462 2.06950
19 -5.0305 2.07090
20 -4.9687 2.02566
21 -4.9458 1.97714
22 -4.9315 1.93487
23 -4.9221 1.90212
24 -4.9021 1.81748
25 -4.8747 1.66901
26 -4.8702 1.64105
27 -4.8487 1.49576
28 -4.8373 1.41136
29 -4.8231 1.30039
30 -4.8080 1.17716
31 -4.8052 1.15317
32 -4.7910 1.03396
33 -4.7768 0.91388
34 -4.7583 0.76017
35 -4.7556 0.73839
36 -4.7416 0.62663
37 -4.7383 0.60149
38 -4.7280 0.52384
39 -4.7113 0.40771
40 -4.7006 0.33898
41 -4.6746 0.19543
42 -4.6656 0.15399
43 -4.6322 0.03393
44 -4.6286 0.02415
45 -4.6134 -0.01097
46 -4.6030 -0.02940
47 -4.5871 -0.05017
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6337 2.00000
2 -16.2723 2.00000
3 -16.2640 2.00000
4 -16.2183 2.00000
5 -12.5849 2.00000
6 -12.4172 2.00000
7 -11.7280 2.00000
8 -11.7245 2.00000
9 -11.6594 2.00000
10 -11.5994 2.00000
11 -7.2389 2.00000
12 -7.0489 2.00000
13 -5.2953 2.00192
14 -5.2237 2.00846
15 -5.1739 2.01965
16 -5.1670 2.02177
17 -5.0830 2.05704
18 -5.0569 2.06689
19 -5.0266 2.07069
20 -4.9818 2.04446
21 -4.9589 2.00751
22 -4.9379 1.95491
23 -4.9042 1.82756
24 -4.8883 1.74751
25 -4.8835 1.72057
26 -4.8674 1.62340
27 -4.8584 1.56364
28 -4.8372 1.41014
29 -4.8274 1.33449
30 -4.8127 1.21543
31 -4.7989 1.10032
32 -4.7884 1.01178
33 -4.7789 0.93157
34 -4.7652 0.81650
35 -4.7484 0.68014
36 -4.7318 0.55229
37 -4.7284 0.52727
38 -4.7234 0.49075
39 -4.7120 0.41251
40 -4.6860 0.25453
41 -4.6770 0.20763
42 -4.6624 0.14008
43 -4.6367 0.04689
44 -4.6307 0.02970
45 -4.6226 0.00914
46 -4.6196 0.00212
47 -4.5707 -0.06327
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6336 2.00000
2 -16.2723 2.00000
3 -16.2640 2.00000
4 -16.2183 2.00000
5 -12.5849 2.00000
6 -12.4172 2.00000
7 -11.7279 2.00000
8 -11.7245 2.00000
9 -11.6594 2.00000
10 -11.5995 2.00000
11 -7.2388 2.00000
12 -7.0489 2.00000
13 -5.3061 2.00150
14 -5.2525 2.00483
15 -5.1843 2.01669
16 -5.1352 2.03357
17 -5.0641 2.06457
18 -5.0477 2.06921
19 -5.0245 2.07047
20 -4.9897 2.05294
21 -4.9517 1.99166
22 -4.9292 1.92724
23 -4.9064 1.83743
24 -4.8867 1.73837
25 -4.8697 1.63774
26 -4.8612 1.58293
27 -4.8505 1.50879
28 -4.8257 1.32085
29 -4.8210 1.28368
30 -4.8110 1.20126
31 -4.8047 1.14942
32 -4.7850 0.98300
33 -4.7838 0.97274
34 -4.7705 0.86094
35 -4.7658 0.82152
36 -4.7419 0.62882
37 -4.7353 0.57875
38 -4.7199 0.46609
39 -4.7109 0.40469
40 -4.7056 0.37055
41 -4.6821 0.23355
42 -4.6610 0.13393
43 -4.6455 0.07510
44 -4.6365 0.04629
45 -4.6282 0.02299
46 -4.5880 -0.04913
47 -4.5725 -0.06222
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.002 0.001 -10.179 0.004 0.002
0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.699 -0.323 -0.011 -0.010 0.017 0.001 0.001 -0.003
-0.323 0.041 0.009 0.007 -0.011 -0.000 -0.000 0.000
-0.011 0.009 1.015 0.025 0.013 -0.001 -0.001 -0.000
-0.010 0.007 0.025 1.001 -0.009 -0.001 -0.001 0.001
0.017 -0.011 0.013 -0.009 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -241.73667 -184.43321 -342.37828 -37.59940 -12.98353 2.60379
Hartree 326.21495 393.32807 261.74696 -26.72626 -12.14640 11.82228
E(xc) -193.35501 -193.26038 -193.38826 0.01837 -0.06955 -0.02336
Local -719.34784 -841.93325 -541.58032 68.03505 25.85555 -5.94012
n-local 173.49968 167.93088 163.87727 -1.55787 0.10605 -3.92793
augment -34.81778 -33.56989 -32.42237 0.32577 0.02561 1.02763
Kinetic 668.12686 668.50292 664.70180 -2.92021 0.53268 -5.14328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9465197 -17.9655779 -13.9738969 -0.4245508 1.3204214 0.4190135
in kB -11.8283113 -13.3259452 -10.3651207 -0.3149100 0.9794209 0.3108028
external PRESSURE = -11.8397924 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.116E+02 -.626E+00 -.436E+01 -.118E+02 0.834E+00 0.445E+01 0.132E+00 -.217E+00 -.104E+00 0.575E-02 -.701E-02 0.111E-01
0.100E+02 -.131E+01 -.358E+01 -.102E+02 0.139E+01 0.335E+01 0.176E+00 -.384E-01 0.315E+00 0.556E-02 0.840E-02 0.211E-02
-.289E+02 -.857E+01 -.977E+00 0.288E+02 0.889E+01 0.840E+00 0.480E-01 -.345E+00 0.158E+00 -.244E-02 0.558E-02 -.546E-02
0.116E+01 0.555E+01 0.240E+01 -.132E+01 -.541E+01 -.215E+01 0.140E+00 -.129E+00 -.296E+00 0.301E-02 0.641E-04 -.416E-02
0.528E+01 0.170E+02 -.683E+01 -.798E+01 -.187E+02 0.851E+01 0.265E+01 0.173E+01 -.170E+01 -.205E-02 -.212E-02 -.495E-03
-.670E+01 -.189E+01 -.458E+01 0.678E+01 0.187E+01 0.437E+01 -.141E-01 0.222E-01 0.245E+00 -.431E-02 -.118E-02 0.461E-02
-.688E+01 0.389E+01 0.204E+01 0.704E+01 -.419E+01 -.181E+01 -.202E+00 0.352E+00 -.300E+00 -.292E-02 0.228E-03 -.731E-03
0.140E+01 0.367E+01 0.490E+00 -.133E+01 -.357E+01 -.495E+00 -.736E-01 -.131E+00 0.777E-02 0.153E-02 -.571E-02 0.844E-03
0.308E+02 -.167E+02 0.361E+01 -.334E+02 0.184E+02 -.262E+01 0.258E+01 -.174E+01 -.988E+00 0.556E-02 0.817E-03 0.646E-03
0.201E+01 0.661E+01 0.346E+01 -.170E+01 -.633E+01 -.319E+01 -.325E+00 -.288E+00 -.293E+00 0.810E-02 0.105E-01 -.704E-03
-.792E+01 0.632E+01 0.693E+01 0.103E+02 -.832E+01 -.750E+01 -.228E+01 0.197E+01 0.551E+00 0.120E-02 0.105E-02 -.114E-03
-.299E+01 -.108E+01 0.156E+01 0.295E+01 0.109E+01 -.156E+01 -.184E-01 0.260E-01 -.198E-01 -.977E-03 -.173E-03 0.722E-03
-.190E+02 -.341E+01 0.594E+01 0.215E+02 0.457E+01 -.687E+01 -.256E+01 -.114E+01 0.898E+00 0.249E-02 0.119E-02 -.166E-02
0.142E+01 0.238E+00 -.122E+01 -.136E+01 -.314E+00 0.125E+01 -.196E-01 0.618E-02 -.177E-01 0.100E-02 -.289E-02 -.220E-02
-.162E+01 -.172E+01 0.160E+01 0.155E+01 0.181E+01 -.162E+01 0.622E-02 0.430E-01 0.619E-01 -.675E-04 -.904E-03 -.125E-02
-.467E+01 -.437E+01 0.106E+01 0.465E+01 0.430E+01 -.108E+01 -.242E-01 0.105E+00 -.241E-01 0.467E-04 -.783E-03 0.174E-03
-.233E+01 -.140E+01 -.297E+01 0.234E+01 0.140E+01 0.296E+01 0.838E-03 0.360E-02 0.378E-01 -.610E-03 0.984E-03 -.208E-03
0.189E+01 -.614E+00 -.200E+01 -.187E+01 0.574E+00 0.201E+01 -.189E-01 0.273E-01 -.548E-02 0.827E-03 -.312E-03 -.256E-03
0.596E+01 0.590E+00 0.101E+00 -.595E+01 -.634E+00 -.105E+00 -.151E-01 0.224E-01 -.243E-01 0.271E-02 0.114E-02 0.320E-02
0.259E+01 0.160E-01 -.192E+01 -.263E+01 -.215E-01 0.189E+01 -.157E-01 -.266E-01 0.852E-02 0.181E-02 -.579E-03 0.751E-04
-.110E+01 -.604E+00 0.497E+00 0.110E+01 0.668E+00 -.509E+00 -.509E-02 -.278E-01 0.328E-02 -.183E-02 0.186E-02 0.147E-02
0.164E+01 -.290E+00 0.113E+01 -.164E+01 0.242E+00 -.112E+01 0.894E-02 -.846E-04 -.617E-02 -.149E-02 -.294E-03 -.797E-03
0.134E+01 -.161E+01 -.283E+01 -.139E+01 0.156E+01 0.278E+01 0.284E-01 0.347E-01 0.128E-01 0.956E-03 -.387E-03 -.240E-03
0.268E+01 0.405E+00 -.220E+01 -.262E+01 -.393E+00 0.213E+01 -.293E-01 -.362E-01 0.462E-02 0.224E-03 0.255E-02 -.195E-02
0.477E+01 -.456E-01 0.890E+00 -.471E+01 -.373E-01 -.811E+00 0.122E-01 0.317E-01 -.458E-01 0.304E-03 0.102E-02 0.128E-02
-.129E+01 0.534E+00 -.869E+00 0.140E+01 -.594E+00 0.935E+00 0.127E-01 0.854E-01 0.133E-01 -.216E-02 -.144E-02 0.267E-03
-.167E+01 -.156E+01 -.259E+01 0.162E+01 0.161E+01 0.255E+01 -.217E-01 -.453E-01 0.320E-01 0.117E-03 0.777E-03 -.471E-03
0.459E+01 -.825E+00 0.343E+01 -.456E+01 0.885E+00 -.342E+01 0.210E-01 -.339E-01 0.296E-01 0.163E-03 -.284E-02 -.195E-03
-.439E+01 0.157E+01 0.322E+01 0.442E+01 -.157E+01 -.317E+01 -.358E-01 -.403E-01 0.934E-02 -.262E-02 0.410E-03 -.884E-03
-----------------------------------------------------------------------------------------------
-.187E+00 -.243E+00 0.143E+01 -.204E-13 0.127E-13 -.622E-14 0.156E+00 0.219E+00 -.143E+01 0.199E-01 0.992E-02 0.476E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39654 12.39457 6.08502 -0.002313 -0.014644 -0.002388
14.50638 7.07298 9.77746 0.019234 0.055399 0.091045
6.72371 5.37100 5.14733 -0.023155 -0.018592 0.015860
1.91361 3.42096 11.54934 -0.020578 0.005482 -0.048962
4.37931 1.07941 5.31617 -0.052400 -0.022635 -0.011221
7.62895 2.84282 10.55786 0.066511 -0.000410 0.036726
4.81457 -0.87094 11.86925 -0.037672 0.050995 -0.074822
10.08275 0.13702 6.69300 0.000681 -0.038735 0.004106
0.02122 8.50018 3.76813 0.013319 -0.018957 0.002583
2.83640 5.41975 4.28480 -0.004222 0.004916 -0.016255
1.16548 7.52067 3.47090 0.061304 -0.030378 -0.017048
8.06231 7.86131 1.73900 -0.051980 0.041677 -0.016481
5.72399 1.66555 4.84885 -0.013241 0.028094 -0.030083
11.87824 12.41786 11.60640 0.041962 -0.072206 0.018982
1.78236 8.39839 0.31259 -0.059363 0.139420 0.041632
4.60955 8.71860 4.04295 -0.040441 0.032413 -0.041626
3.67463 7.37563 8.32654 0.004989 0.002658 0.025977
10.49020 8.94920 10.57032 -0.001582 -0.013089 -0.003924
14.28248 4.32290 5.33270 -0.003463 -0.019436 -0.024725
13.16168 2.79044 8.68111 -0.047972 -0.032257 -0.027185
10.56118 5.01550 6.11891 -0.013104 0.038329 -0.007546
11.89287 3.22173 2.36507 0.008193 -0.048624 -0.003327
-0.10779 10.98454 9.82019 -0.028385 -0.009795 -0.038577
11.30593 5.19063 10.82868 0.031437 -0.021454 -0.071020
12.34575 8.17440 6.88874 0.067454 -0.049711 0.034029
6.88740 9.78015 8.21613 0.120867 0.024813 0.080121
7.79664 6.74277 8.93027 -0.070202 0.005250 -0.003601
12.63869 -0.78798 3.05747 0.048245 0.023235 0.036555
8.02437 1.77886 3.07176 -0.014122 -0.041760 0.051175
-----------------------------------------------------------------------------------
total drift: -0.011161 -0.014007 0.001206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.1521324921 eV
energy without entropy= -20.5752686905 energy(sigma->0) = -20.95984456
d Force = 0.1924515E-01[ 0.201E-01, 0.184E-01] d Energy = 0.1923070E-01 0.145E-04
d Force =-0.1298150E+00[-0.135E+00,-0.125E+00] d Ewald =-0.1298195E+00 0.452E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.712E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 173.3283
eigenvalue spectrum of G is838.8091838.8091228.1970228.1970121.0793121.0793 54.0293 54.0293 36.2569 22.7813
9.9509 9.9509 10.4121 13.1712 13.1712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.5590643E-01 (-0.9708025E+00)
number of electron 64.0000013 magnetization
augmentation part -0.5545217 magnetization
free energy = -0.210962248534E+02 energy without entropy= -0.205150781182E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.8908076E-01 (-0.3677475E-01)
number of electron 64.0000025 magnetization
augmentation part -0.4131860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0285
0.0285
free energy = -0.211853056170E+02 energy without entropy= -0.206908969528E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.6883876E-01 (-0.2189759E-01)
number of electron 64.0000010 magnetization
augmentation part -0.5446697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0793
0.1391 0.0195
free energy = -0.211164668564E+02 energy without entropy= -0.205457047736E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.1328047E-01 (-0.9271483E-02)
number of electron 64.0000015 magnetization
augmentation part -0.6768700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0955
0.2389 0.0291 0.0186
free energy = -0.211297473227E+02 energy without entropy= -0.205308920947E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8911447E-02 (-0.9475303E-02)
number of electron 64.0000011 magnetization
augmentation part -0.5296677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1132
0.3559 0.0554 0.0184 0.0230
free energy = -0.211208358761E+02 energy without entropy= -0.205484888731E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9154231E-02 (-0.9057281E-02)
number of electron 64.0000015 magnetization
augmentation part -0.4758847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1328
0.5101 0.0880 0.0293 0.0193 0.0173
free energy = -0.211299901068E+02 energy without entropy= -0.205719030379E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 7) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) : 0.1547612E-01 (-0.6153289E-02)
number of electron 64.0000014 magnetization
augmentation part -0.5610046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1457
0.5859 0.1483 0.0749 0.0285 0.0191 0.0173
free energy = -0.211145139897E+02 energy without entropy= -0.205332915917E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 8) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.8794213E-03 (-0.1300309E-02)
number of electron 64.0000013 magnetization
augmentation part -0.5593750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1324
0.5823 0.1599 0.0769 0.0431 0.0284 0.0191 0.0172
free energy = -0.211153934110E+02 energy without entropy= -0.205324040413E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 9) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.6455260E-03 (-0.9652639E-03)
number of electron 64.0000015 magnetization
augmentation part -0.5355670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1407
0.4724 0.3688 0.1267 0.0740 0.0284 0.0173 0.0195 0.0189
free energy = -0.211160389370E+02 energy without entropy= -0.205470101279E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1466470E-02 (-0.6799048E-03)
number of electron 64.0000013 magnetization
augmentation part -0.5498305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1806
0.6037 0.6037 0.1541 0.1074 0.0727 0.0284 0.0173 0.0190 0.0195
free energy = -0.211145724665E+02 energy without entropy= -0.205351751129E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 11) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.6125511E-03 (-0.2992201E-03)
number of electron 64.0000013 magnetization
augmentation part -0.5484910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2349
0.8932 0.8932 0.1917 0.1271 0.0869 0.0725 0.0284 0.0173 0.0190 0.0195
free energy = -0.211151850176E+02 energy without entropy= -0.205366564771E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1245242E-03 (-0.2279734E-03)
number of electron 64.0000014 magnetization
augmentation part -0.5514197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2862
1.2017 1.2017 0.2398 0.1571 0.1140 0.0722 0.0773 0.0284 0.0173 0.0190
0.0195
free energy = -0.211150604935E+02 energy without entropy= -0.205349496582E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 13) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.1856220E-03 (-0.1440438E-03)
number of electron 64.0000013 magnetization
augmentation part -0.5486835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3078
1.6707 1.0451 0.2995 0.1901 0.1443 0.1113 0.0763 0.0717 0.0284 0.0173
0.0190 0.0195
free energy = -0.211148748715E+02 energy without entropy= -0.205368316917E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7934198E-04 (-0.7899456E-04)
number of electron 64.0000013 magnetization
augmentation part -0.5531105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3266
2.0220 0.9616 0.4457 0.2244 0.1539 0.1155 0.0920 0.0753 0.0718 0.0284
0.0173 0.0190 0.0195
free energy = -0.211149542135E+02 energy without entropy= -0.205338416078E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 15) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.2815267E-04 (-0.6959115E-04)
number of electron 64.0000013 magnetization
augmentation part -0.5525081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3294
2.1375 0.9291 0.5586 0.2434 0.1631 0.1518 0.1134 0.0840 0.0748 0.0716
0.0284 0.0173 0.0190 0.0195
free energy = -0.211149260608E+02 energy without entropy= -0.205354884811E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1469042E-04 (-0.3685679E-04)
number of electron 64.0000013 magnetization
augmentation part -0.5527125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3352
2.2137 0.8523 0.7231 0.3185 0.2109 0.1583 0.1274 0.1111 0.0824 0.0747
0.0716 0.0284 0.0173 0.0190 0.0195
free energy = -0.211149113704E+02 energy without entropy= -0.205349576266E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 17) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.7373063E-05 (-0.1889782E-04)
number of electron 64.0000013 magnetization
augmentation part -0.5518062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3588
2.3203 0.9430 0.9430 0.4450 0.2311 0.1652 0.1499 0.1213 0.1105 0.0816
0.0745 0.0716 0.0284 0.0173 0.0190 0.0195
free energy = -0.211149187435E+02 energy without entropy= -0.205356703895E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.1130801E-04 (-0.8115578E-05)
number of electron 64.0000013 magnetization
augmentation part -0.5512779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3655
2.3772 1.0348 1.0348 0.4814 0.2161 0.2161 0.1579 0.1579 0.1179 0.1074
0.0816 0.0744 0.0716 0.0284 0.0173 0.0190 0.0195
free energy = -0.211149074355E+02 energy without entropy= -0.205355983641E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 19) ---------------------------------------
eigenvalue-minimisations : 269
total energy-change (2. order) :-0.3639011E-06 (-0.2195718E-05)
number of electron 64.0000013 magnetization
augmentation part -0.5512779 magnetization
free energy = -0.211149077994E+02 energy without entropy= -0.205355790818E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8031 2 -74.0115 3 -73.9840 4 -96.2091 5 -95.6726
6 -96.1065 7 -96.1065 8 -96.3289 9 -95.7166 10 -78.8799
11 -40.8300 12 -40.5228 13 -41.0710 14 -40.6025 15 -40.2498
16 -40.4680 17 -40.5955 18 -40.7051 19 -40.7307 20 -40.5923
21 -40.6884 22 -40.6196 23 -40.6461 24 -40.6685 25 -40.5159
26 -40.2899 27 -40.6503 28 -40.3719 29 -40.1324
E-fermi : -4.7870 XC(G=0): -3.4216 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6334 2.00000
2 -16.2723 2.00000
3 -16.2641 2.00000
4 -16.2182 2.00000
5 -12.5778 2.00000
6 -12.4242 2.00000
7 -11.7278 2.00000
8 -11.7243 2.00000
9 -11.6583 2.00000
10 -11.5985 2.00000
11 -7.2345 2.00000
12 -7.0556 2.00000
13 -5.2985 2.00178
14 -5.2348 2.00686
15 -5.1999 2.01290
16 -5.0902 2.05387
17 -5.0705 2.06223
18 -5.0499 2.06873
19 -5.0357 2.07081
20 -5.0083 2.06588
21 -4.9486 1.98405
22 -4.9383 1.95607
23 -4.9233 1.90648
24 -4.8895 1.75370
25 -4.8807 1.70453
26 -4.8680 1.62718
27 -4.8591 1.56815
28 -4.8514 1.51506
29 -4.8186 1.26378
30 -4.8120 1.20982
31 -4.8070 1.16802
32 -4.7981 1.09351
33 -4.7829 0.96558
34 -4.7646 0.81140
35 -4.7614 0.78493
36 -4.7504 0.69612
37 -4.7237 0.49309
38 -4.7093 0.39386
39 -4.6968 0.31578
40 -4.6897 0.27481
41 -4.6684 0.16634
42 -4.6596 0.12818
43 -4.6513 0.09567
44 -4.6366 0.04638
45 -4.6176 -0.00231
46 -4.6017 -0.03139
47 -4.5763 -0.05965
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6332 2.00000
2 -16.2723 2.00000
3 -16.2640 2.00000
4 -16.2182 2.00000
5 -12.5778 2.00000
6 -12.4241 2.00000
7 -11.7278 2.00000
8 -11.7243 2.00000
9 -11.6583 2.00000
10 -11.5986 2.00000
11 -7.2344 2.00000
12 -7.0555 2.00000
13 -5.3164 2.00117
14 -5.2521 2.00488
15 -5.1456 2.02943
16 -5.1312 2.03530
17 -5.0860 2.05574
18 -5.0467 2.06941
19 -5.0317 2.07092
20 -4.9670 2.02283
21 -4.9466 1.97898
22 -4.9308 1.93260
23 -4.9208 1.89712
24 -4.9003 1.80894
25 -4.8737 1.66274
26 -4.8704 1.64208
27 -4.8486 1.49465
28 -4.8368 1.40692
29 -4.8237 1.30439
30 -4.8070 1.16825
31 -4.8038 1.14156
32 -4.7909 1.03272
33 -4.7773 0.91795
34 -4.7595 0.76978
35 -4.7560 0.74139
36 -4.7429 0.63639
37 -4.7375 0.59504
38 -4.7275 0.52056
39 -4.7123 0.41411
40 -4.6996 0.33266
41 -4.6759 0.20198
42 -4.6663 0.15680
43 -4.6326 0.03477
44 -4.6297 0.02687
45 -4.6117 -0.01433
46 -4.6010 -0.03247
47 -4.5879 -0.04930
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6332 2.00000
2 -16.2723 2.00000
3 -16.2640 2.00000
4 -16.2182 2.00000
5 -12.5778 2.00000
6 -12.4242 2.00000
7 -11.7278 2.00000
8 -11.7243 2.00000
9 -11.6583 2.00000
10 -11.5985 2.00000
11 -7.2345 2.00000
12 -7.0555 2.00000
13 -5.2947 2.00195
14 -5.2222 2.00870
15 -5.1718 2.02029
16 -5.1656 2.02225
17 -5.0826 2.05726
18 -5.0550 2.06743
19 -5.0249 2.07051
20 -4.9817 2.04433
21 -4.9570 2.00345
22 -4.9373 1.95327
23 -4.9030 1.82177
24 -4.8891 1.75182
25 -4.8837 1.72146
26 -4.8672 1.62179
27 -4.8577 1.55870
28 -4.8374 1.41146
29 -4.8295 1.35050
30 -4.8122 1.21097
31 -4.7989 1.10017
32 -4.7893 1.01910
33 -4.7785 0.92784
34 -4.7653 0.81782
35 -4.7489 0.68395
36 -4.7316 0.55038
37 -4.7279 0.52325
38 -4.7240 0.49474
39 -4.7123 0.41380
40 -4.6865 0.25693
41 -4.6777 0.21082
42 -4.6632 0.14320
43 -4.6374 0.04900
44 -4.6311 0.03068
45 -4.6230 0.01006
46 -4.6190 0.00078
47 -4.5701 -0.06364
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6331 2.00000
2 -16.2723 2.00000
3 -16.2640 2.00000
4 -16.2182 2.00000
5 -12.5778 2.00000
6 -12.4241 2.00000
7 -11.7278 2.00000
8 -11.7243 2.00000
9 -11.6583 2.00000
10 -11.5986 2.00000
11 -7.2344 2.00000
12 -7.0555 2.00000
13 -5.3042 2.00156
14 -5.2500 2.00508
15 -5.1838 2.01683
16 -5.1353 2.03357
17 -5.0655 2.06410
18 -5.0469 2.06937
19 -5.0217 2.07004
20 -4.9907 2.05383
21 -4.9504 1.98851
22 -4.9289 1.92612
23 -4.9050 1.83096
24 -4.8857 1.73302
25 -4.8697 1.63759
26 -4.8600 1.57442
27 -4.8491 1.49862
28 -4.8263 1.32567
29 -4.8198 1.27333
30 -4.8106 1.19831
31 -4.8048 1.15010
32 -4.7853 0.98534
33 -4.7834 0.96910
34 -4.7704 0.85991
35 -4.7661 0.82432
36 -4.7414 0.62502
37 -4.7363 0.58590
38 -4.7205 0.46995
39 -4.7117 0.40985
40 -4.7069 0.37845
41 -4.6804 0.22466
42 -4.6603 0.13108
43 -4.6441 0.07042
44 -4.6371 0.04807
45 -4.6290 0.02499
46 -4.5892 -0.04794
47 -4.5730 -0.06190
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.002 0.001 -10.179 0.004 0.002
0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003
0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.700 -0.323 -0.012 -0.011 0.017 0.001 0.001 -0.003
-0.323 0.041 0.009 0.008 -0.011 -0.000 -0.000 0.000
-0.012 0.009 1.015 0.024 0.014 -0.001 -0.001 -0.000
-0.011 0.008 0.024 1.002 -0.009 -0.001 -0.001 0.001
0.017 -0.011 0.014 -0.009 1.028 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -241.20670 -185.71913 -342.66031 -37.32776 -12.62361 2.29075
Hartree 326.95135 392.19758 261.22150 -26.46474 -11.85619 11.60692
E(xc) -193.35222 -193.25751 -193.38511 0.01910 -0.06891 -0.02213
Local -720.52775 -839.49475 -540.82966 67.52464 25.20058 -5.30823
n-local 173.38978 167.91390 163.86871 -1.57322 0.10506 -3.99611
augment -34.79868 -33.57163 -32.42714 0.32957 0.02443 1.04674
Kinetic 668.18710 668.49244 664.82695 -2.92909 0.52274 -5.20071
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8878381 -17.9698102 -13.9157620 -0.4214914 1.3040961 0.4172379
in kB -11.7847843 -13.3290845 -10.3219992 -0.3126407 0.9673117 0.3094857
external PRESSURE = -11.8119560 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.118E+02 -.473E+00 -.441E+01 -.120E+02 0.657E+00 0.452E+01 0.155E+00 -.202E+00 -.121E+00 0.599E-02 0.704E-02 -.471E-02
0.990E+01 -.135E+01 -.357E+01 -.100E+02 0.145E+01 0.334E+01 0.138E+00 -.451E-01 0.329E+00 -.953E-02 -.408E-02 -.386E-02
-.287E+02 -.859E+01 -.991E+00 0.286E+02 0.893E+01 0.851E+00 0.610E-01 -.352E+00 0.152E+00 0.474E-02 -.721E-02 0.219E-02
0.135E+01 0.553E+01 0.281E+01 -.155E+01 -.539E+01 -.261E+01 0.181E+00 -.136E+00 -.253E+00 0.578E-02 0.321E-03 0.689E-02
0.538E+01 0.169E+02 -.708E+01 -.808E+01 -.187E+02 0.879E+01 0.265E+01 0.172E+01 -.172E+01 0.618E-02 0.143E-02 0.119E-02
-.674E+01 -.192E+01 -.449E+01 0.686E+01 0.191E+01 0.428E+01 -.529E-01 -.598E-02 0.248E+00 -.296E-02 -.588E-03 -.415E-02
-.680E+01 0.393E+01 0.221E+01 0.695E+01 -.423E+01 -.201E+01 -.171E+00 0.364E+00 -.267E+00 0.720E-02 -.148E-02 0.347E-02
0.104E+01 0.371E+01 0.437E+00 -.959E+00 -.363E+01 -.449E+00 -.739E-01 -.121E+00 0.132E-01 -.767E-02 0.268E-02 0.436E-02
0.307E+02 -.168E+02 0.350E+01 -.333E+02 0.185E+02 -.248E+01 0.257E+01 -.178E+01 -.101E+01 0.426E-02 -.408E-02 -.124E-02
0.203E+01 0.639E+01 0.324E+01 -.172E+01 -.610E+01 -.295E+01 -.326E+00 -.282E+00 -.312E+00 0.927E-02 -.185E-02 -.609E-02
-.779E+01 0.642E+01 0.696E+01 0.101E+02 -.841E+01 -.754E+01 -.227E+01 0.197E+01 0.559E+00 0.115E-02 -.204E-02 -.616E-03
-.299E+01 -.107E+01 0.157E+01 0.296E+01 0.109E+01 -.156E+01 -.188E-01 0.264E-01 -.200E-01 -.185E-03 0.963E-03 -.214E-02
-.189E+02 -.339E+01 0.599E+01 0.214E+02 0.455E+01 -.694E+01 -.255E+01 -.113E+01 0.910E+00 -.909E-03 -.179E-02 0.152E-02
0.136E+01 0.253E+00 -.124E+01 -.130E+01 -.332E+00 0.127E+01 -.203E-01 0.601E-02 -.183E-01 -.151E-02 -.457E-03 -.791E-03
-.160E+01 -.171E+01 0.164E+01 0.153E+01 0.180E+01 -.167E+01 0.669E-02 0.418E-01 0.601E-01 0.524E-03 0.402E-03 0.362E-03
-.462E+01 -.436E+01 0.101E+01 0.460E+01 0.429E+01 -.103E+01 -.241E-01 0.105E+00 -.248E-01 -.624E-05 0.160E-03 -.878E-03
-.227E+01 -.138E+01 -.299E+01 0.228E+01 0.138E+01 0.297E+01 0.117E-02 0.520E-02 0.370E-01 0.490E-03 -.104E-02 0.727E-03
0.185E+01 -.619E+00 -.198E+01 -.183E+01 0.581E+00 0.199E+01 -.194E-01 0.280E-01 -.542E-02 -.150E-02 -.225E-03 -.310E-03
0.592E+01 0.597E+00 0.875E-01 -.591E+01 -.639E+00 -.822E-01 -.152E-01 0.232E-01 -.236E-01 0.458E-03 0.752E-04 -.643E-03
0.256E+01 0.588E-01 -.193E+01 -.259E+01 -.676E-01 0.189E+01 -.161E-01 -.267E-01 0.751E-02 -.176E-02 0.293E-03 0.567E-04
-.111E+01 -.563E+00 0.482E+00 0.111E+01 0.638E+00 -.492E+00 -.446E-02 -.265E-01 0.311E-02 -.614E-03 -.108E-02 0.105E-02
0.158E+01 -.256E+00 0.107E+01 -.159E+01 0.208E+00 -.107E+01 0.853E-02 0.186E-03 -.774E-02 -.287E-03 0.128E-03 0.360E-04
0.132E+01 -.154E+01 -.277E+01 -.138E+01 0.150E+01 0.273E+01 0.289E-01 0.355E-01 0.138E-01 -.513E-03 -.100E-02 0.307E-03
0.271E+01 0.438E+00 -.220E+01 -.264E+01 -.418E+00 0.213E+01 -.269E-01 -.346E-01 0.531E-02 -.163E-02 0.770E-03 -.761E-03
0.466E+01 -.114E+00 0.891E+00 -.461E+01 0.264E-01 -.813E+00 0.109E-01 0.319E-01 -.450E-01 -.293E-03 0.275E-04 0.142E-02
-.131E+01 0.495E+00 -.893E+00 0.142E+01 -.564E+00 0.960E+00 0.120E-01 0.841E-01 0.144E-01 0.191E-02 0.766E-03 0.164E-02
-.166E+01 -.156E+01 -.257E+01 0.161E+01 0.161E+01 0.254E+01 -.221E-01 -.455E-01 0.317E-01 0.532E-03 -.161E-03 0.174E-02
0.453E+01 -.820E+00 0.338E+01 -.450E+01 0.872E+00 -.337E+01 0.211E-01 -.342E-01 0.296E-01 -.334E-03 0.693E-03 -.677E-03
-.446E+01 0.158E+01 0.324E+01 0.448E+01 -.158E+01 -.320E+01 -.365E-01 -.404E-01 0.843E-02 -.444E-03 -.117E-02 0.517E-03
-----------------------------------------------------------------------------------------------
-.216E+00 -.167E+00 0.140E+01 0.107E-13 0.222E-15 0.355E-14 0.196E+00 0.176E+00 -.141E+01 0.183E-01 -.125E-01 0.614E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.40729 12.41109 6.07453 0.005810 -0.011383 -0.007102
14.49299 7.05882 9.76591 0.005660 0.048149 0.095102
6.74229 5.36596 5.13729 -0.017276 -0.021230 0.014438
1.93273 3.40823 11.58916 -0.008660 0.001316 -0.044278
4.39268 1.07704 5.32268 -0.044978 -0.025366 -0.011459
7.60277 2.83433 10.55012 0.055162 -0.010145 0.040204
4.83653 -0.89432 11.89822 -0.021050 0.055048 -0.069667
10.06708 0.14393 6.69638 -0.000713 -0.036518 0.006270
0.01842 8.50082 3.76889 0.022643 -0.029685 0.007699
2.84716 5.42247 4.28023 -0.004976 0.006671 -0.021412
1.15773 7.51589 3.46638 0.049052 -0.021822 -0.019417
8.07749 7.85582 1.73588 -0.052886 0.043869 -0.018863
5.73605 1.66233 4.84786 -0.022644 0.024584 -0.029370
11.86197 12.43398 11.58902 0.041082 -0.073048 0.012869
1.79666 8.36181 0.29995 -0.058340 0.137740 0.037155
4.61645 8.71722 4.04578 -0.043036 0.035624 -0.045198
3.66987 7.39688 8.31139 0.009888 0.009996 0.023841
10.49436 8.96422 10.57895 -0.001760 -0.009510 -0.002462
14.28255 4.33638 5.34572 -0.004975 -0.018731 -0.018611
13.16506 2.78803 8.68798 -0.049669 -0.035092 -0.029586
10.57190 5.02554 6.11909 -0.009544 0.047687 -0.006347
11.88310 3.23746 2.34305 0.002524 -0.046626 -0.015626
-0.10517 10.99936 9.83797 -0.029365 -0.001262 -0.032800
11.30643 5.19745 10.85048 0.047442 -0.013575 -0.066094
12.31214 8.17762 6.89088 0.058698 -0.055200 0.034724
6.85741 9.75650 8.19883 0.115377 0.016522 0.082894
7.81691 6.73462 8.93309 -0.072484 0.003384 -0.003248
12.62170 -0.79070 3.04834 0.047952 0.019308 0.037693
8.01684 1.79010 3.06289 -0.018932 -0.040704 0.048652
-----------------------------------------------------------------------------------
total drift: -0.001166 -0.004119 -0.008993
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.1149077994 eV
energy without entropy= -20.5355790818 energy(sigma->0) = -20.92179823
d Force =-0.3704089E-01[-0.351E-01,-0.390E-01] d Energy =-0.3722469E-01 0.184E-03
d Force = 0.1037971E+01[ 0.101E+01, 0.107E+01] d Ewald = 0.1037987E+01-0.153E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.685E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 169.7104
eigenvalue spectrum of G is841.4841841.4841272.2887180.3436 88.5600 65.8630 65.8630 47.9300 47.9300 25.2812
25.2812 11.6394 11.6394 9.7131 10.3550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2775790E-01 (-0.2541597E+00)
number of electron 64.0000021 magnetization
augmentation part -0.5589797 magnetization
free energy = -0.210871495335E+02 energy without entropy= -0.205052381971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.6502862E-01 (-0.1725351E-01)
number of electron 64.0000022 magnetization
augmentation part -0.3067108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0312
0.0312
free energy = -0.211521781499E+02 energy without entropy= -0.206526821184E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.6622718E-01 (-0.1032013E-01)
number of electron 64.0000021 magnetization
augmentation part -0.5595537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0664
0.1054 0.0275
free energy = -0.210859509731E+02 energy without entropy= -0.205116882006E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1195839E-01 (-0.4182423E-02)
number of electron 64.0000019 magnetization
augmentation part -0.5944381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0754
0.1760 0.0289 0.0213
free energy = -0.210979093604E+02 energy without entropy= -0.205049249991E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.6764452E-02 (-0.2859638E-02)
number of electron 64.0000021 magnetization
augmentation part -0.5455299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1328
0.4022 0.0807 0.0290 0.0193
free energy = -0.210911449083E+02 energy without entropy= -0.205109604574E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4960393E-02 (-0.2403092E-02)
number of electron 64.0000020 magnetization
augmentation part -0.5343571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1278
0.4811 0.0869 0.0292 0.0188 0.0230
free energy = -0.210961053014E+02 energy without entropy= -0.205254027828E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 7) ---------------------------------------
eigenvalue-minimisations : 527
total energy-change (2. order) : 0.4155094E-02 (-0.2309030E-02)
number of electron 64.0000021 magnetization
augmentation part -0.5596705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1518
0.6348 0.1353 0.0752 0.0289 0.0195 0.0173
free energy = -0.210919502075E+02 energy without entropy= -0.205120668215E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 8) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1283659E-03 (-0.7163083E-03)
number of electron 64.0000020 magnetization
augmentation part -0.5587838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1354
0.6384 0.1410 0.0763 0.0290 0.0265 0.0196 0.0173
free energy = -0.210918218416E+02 energy without entropy= -0.205081556511E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 9) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) : 0.1353838E-03 (-0.2683797E-03)
number of electron 64.0000022 magnetization
augmentation part -0.5456002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1512
0.5394 0.3885 0.1245 0.0743 0.0289 0.0196 0.0177 0.0169
free energy = -0.210916864578E+02 energy without entropy= -0.205150895268E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3593295E-06 (-0.1398126E-03)
number of electron 64.0000021 magnetization
augmentation part -0.5522711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1920
0.6584 0.6584 0.1355 0.1188 0.0740 0.0289 0.0196 0.0177 0.0169
free energy = -0.210916860984E+02 energy without entropy= -0.205108892909E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 11) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.8241201E-04 (-0.1079745E-03)
number of electron 64.0000021 magnetization
augmentation part -0.5489274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2371
0.9056 0.9056 0.1880 0.1310 0.0738 0.0844 0.0289 0.0196 0.0177 0.0169
free energy = -0.210917685104E+02 energy without entropy= -0.205129665681E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.6361526E-04 (-0.8769809E-04)
number of electron 64.0000021 magnetization
augmentation part -0.5511638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2855
1.1932 1.1932 0.2623 0.1415 0.1175 0.0757 0.0738 0.0289 0.0196 0.0177
0.0169
free energy = -0.210917048952E+02 energy without entropy= -0.205109973055E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) : 0.3726579E-04 (-0.4353118E-04)
number of electron 64.0000021 magnetization
augmentation part -0.5509051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3103
1.7136 1.0399 0.3238 0.1755 0.1316 0.1093 0.0744 0.0720 0.0289 0.0196
0.0177 0.0169
free energy = -0.210916676294E+02 energy without entropy= -0.205117230394E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 14) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1607690E-04 (-0.2608946E-04)
number of electron 64.0000021 magnetization
augmentation part -0.5504583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3301
2.0940 0.9633 0.4342 0.2273 0.1368 0.1206 0.0862 0.0744 0.0719 0.0289
0.0196 0.0177 0.0169
free energy = -0.210916837063E+02 energy without entropy= -0.205120156883E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 15) ---------------------------------------
eigenvalue-minimisations : 370
total energy-change (2. order) : 0.1323216E-04 (-0.1273814E-04)
number of electron 64.0000021 magnetization
augmentation part -0.5515243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3233
2.1705 0.9441 0.4377 0.2430 0.1499 0.1499 0.1179 0.0849 0.0745 0.0713
0.0289 0.0196 0.0177 0.0169
free energy = -0.210916704741E+02 energy without entropy= -0.205113950738E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 16) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.4509053E-05 (-0.6051733E-05)
number of electron 64.0000021 magnetization
augmentation part -0.5515243 magnetization
free energy = -0.210916659651E+02 energy without entropy= -0.205116627388E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8034 2 -74.0120 3 -73.9854 4 -96.2074 5 -95.6730
6 -96.1050 7 -96.1054 8 -96.3289 9 -95.7207 10 -78.8804
11 -40.8328 12 -40.5244 13 -41.0708 14 -40.6020 15 -40.2528
16 -40.4711 17 -40.5996 18 -40.7057 19 -40.7308 20 -40.5944
21 -40.6895 22 -40.6202 23 -40.6454 24 -40.6687 25 -40.5154
26 -40.2894 27 -40.6490 28 -40.3709 29 -40.1349
E-fermi : -4.7873 XC(G=0): -3.4220 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6335 2.00000
2 -16.2728 2.00000
3 -16.2646 2.00000
4 -16.2185 2.00000
5 -12.5775 2.00000
6 -12.4284 2.00000
7 -11.7278 2.00000
8 -11.7241 2.00000
9 -11.6573 2.00000
10 -11.5977 2.00000
11 -7.2347 2.00000
12 -7.0591 2.00000
13 -5.2973 2.00185
14 -5.2327 2.00718
15 -5.1974 2.01354
16 -5.0906 2.05384
17 -5.0706 2.06231
18 -5.0487 2.06906
19 -5.0349 2.07086
20 -5.0096 2.06632
21 -4.9481 1.98207
22 -4.9387 1.95638
23 -4.9235 1.90620
24 -4.8898 1.75387
25 -4.8809 1.70396
26 -4.8679 1.62462
27 -4.8596 1.56945
28 -4.8524 1.51954
29 -4.8194 1.26794
30 -4.8126 1.21188
31 -4.8071 1.16620
32 -4.7984 1.09378
33 -4.7835 0.96771
34 -4.7643 0.80680
35 -4.7617 0.78492
36 -4.7507 0.69593
37 -4.7241 0.49332
38 -4.7099 0.39595
39 -4.6969 0.31499
40 -4.6906 0.27825
41 -4.6692 0.16842
42 -4.6596 0.12695
43 -4.6521 0.09742
44 -4.6361 0.04403
45 -4.6176 -0.00283
46 -4.6026 -0.03048
47 -4.5754 -0.06051
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6334 2.00000
2 -16.2728 2.00000
3 -16.2645 2.00000
4 -16.2185 2.00000
5 -12.5775 2.00000
6 -12.4283 2.00000
7 -11.7278 2.00000
8 -11.7241 2.00000
9 -11.6573 2.00000
10 -11.5978 2.00000
11 -7.2346 2.00000
12 -7.0591 2.00000
13 -5.3142 2.00124
14 -5.2502 2.00510
15 -5.1458 2.02946
16 -5.1303 2.03579
17 -5.0848 2.05642
18 -5.0474 2.06932
19 -5.0318 2.07091
20 -4.9673 2.02273
21 -4.9468 1.97870
22 -4.9309 1.93212
23 -4.9199 1.89239
24 -4.9009 1.81010
25 -4.8733 1.65851
26 -4.8705 1.64075
27 -4.8489 1.49470
28 -4.8367 1.40390
29 -4.8244 1.30793
30 -4.8077 1.17181
31 -4.8038 1.13937
32 -4.7910 1.03110
33 -4.7778 0.92003
34 -4.7604 0.77484
35 -4.7561 0.73948
36 -4.7435 0.63913
37 -4.7367 0.58638
38 -4.7278 0.52045
39 -4.7124 0.41258
40 -4.7002 0.33440
41 -4.6759 0.20053
42 -4.6671 0.15883
43 -4.6329 0.03482
44 -4.6299 0.02662
45 -4.6123 -0.01375
46 -4.6009 -0.03311
47 -4.5889 -0.04855
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6334 2.00000
2 -16.2728 2.00000
3 -16.2645 2.00000
4 -16.2185 2.00000
5 -12.5775 2.00000
6 -12.4283 2.00000
7 -11.7278 2.00000
8 -11.7241 2.00000
9 -11.6573 2.00000
10 -11.5977 2.00000
11 -7.2347 2.00000
12 -7.0591 2.00000
13 -5.2927 2.00205
14 -5.2196 2.00917
15 -5.1716 2.02044
16 -5.1643 2.02277
17 -5.0833 2.05706
18 -5.0541 2.06777
19 -5.0248 2.07046
20 -4.9820 2.04432
21 -4.9566 2.00204
22 -4.9375 1.95298
23 -4.9032 1.82111
24 -4.8891 1.75021
25 -4.8837 1.72003
26 -4.8678 1.62400
27 -4.8573 1.55376
28 -4.8377 1.41153
29 -4.8306 1.35739
30 -4.8125 1.21095
31 -4.7991 1.09931
32 -4.7904 1.02584
33 -4.7792 0.93118
34 -4.7650 0.81246
35 -4.7491 0.68340
36 -4.7317 0.54932
37 -4.7280 0.52140
38 -4.7254 0.50312
39 -4.7122 0.41109
40 -4.6868 0.25727
41 -4.6781 0.21142
42 -4.6642 0.14630
43 -4.6376 0.04866
44 -4.6316 0.03121
45 -4.6235 0.01042
46 -4.6194 0.00101
47 -4.5694 -0.06419
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6333 2.00000
2 -16.2728 2.00000
3 -16.2645 2.00000
4 -16.2184 2.00000
5 -12.5775 2.00000
6 -12.4283 2.00000
7 -11.7278 2.00000
8 -11.7240 2.00000
9 -11.6573 2.00000
10 -11.5978 2.00000
11 -7.2346 2.00000
12 -7.0590 2.00000
13 -5.3014 2.00168
14 -5.2483 2.00529
15 -5.1833 2.01706
16 -5.1354 2.03363
17 -5.0667 2.06375
18 -5.0469 2.06942
19 -5.0200 2.06965
20 -4.9911 2.05402
21 -4.9504 1.98781
22 -4.9293 1.92650
23 -4.9046 1.82788
24 -4.8852 1.72864
25 -4.8693 1.63370
26 -4.8603 1.57450
27 -4.8491 1.49658
28 -4.8267 1.32639
29 -4.8197 1.26999
30 -4.8107 1.19676
31 -4.8049 1.14793
32 -4.7854 0.98389
33 -4.7838 0.97046
34 -4.7703 0.85698
35 -4.7667 0.82625
36 -4.7417 0.62467
37 -4.7375 0.59257
38 -4.7206 0.46869
39 -4.7122 0.41135
40 -4.7075 0.38031
41 -4.6802 0.22210
42 -4.6607 0.13154
43 -4.6449 0.07188
44 -4.6369 0.04649
45 -4.6299 0.02678
46 -4.5900 -0.04740
47 -4.5736 -0.06170
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.002 0.001 -10.179 0.004 0.002
0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003
0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.700 -0.323 -0.012 -0.011 0.017 0.001 0.001 -0.003
-0.323 0.041 0.009 0.008 -0.011 -0.000 -0.000 0.000
-0.012 0.009 1.015 0.025 0.014 -0.001 -0.001 -0.000
-0.011 0.008 0.025 1.001 -0.009 -0.001 -0.001 0.001
0.017 -0.011 0.014 -0.009 1.028 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -241.04716 -186.35000 -342.64854 -37.44759 -12.67976 2.22086
Hartree 327.24730 391.54395 260.97025 -26.55055 -11.85968 11.39453
E(xc) -193.35129 -193.25480 -193.38243 0.01898 -0.06853 -0.02084
Local -721.00811 -838.17293 -540.65292 67.80151 25.28489 -5.02806
n-local 173.42854 167.93139 163.90591 -1.61582 0.07760 -3.98015
augment -34.80052 -33.56921 -32.43147 0.34196 0.03067 1.04331
Kinetic 668.21187 668.41619 664.80235 -2.94952 0.51956 -5.24213
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8500724 -17.9861059 -13.9675608 -0.4010210 1.3047587 0.3875262
in kB -11.7567716 -13.3411718 -10.3604210 -0.2974568 0.9678031 0.2874470
external PRESSURE = -11.8194548 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.118E+02 -.476E+00 -.437E+01 -.119E+02 0.670E+00 0.448E+01 0.152E+00 -.206E+00 -.114E+00 0.474E-02 0.111E-03 -.192E-02
0.986E+01 -.127E+01 -.371E+01 -.999E+01 0.134E+01 0.347E+01 0.144E+00 -.444E-02 0.321E+00 0.283E-02 -.399E-02 0.104E-01
-.286E+02 -.860E+01 -.935E+00 0.286E+02 0.893E+01 0.803E+00 0.580E-01 -.348E+00 0.146E+00 -.123E-01 0.891E-03 -.162E-02
0.148E+01 0.544E+01 0.289E+01 -.168E+01 -.530E+01 -.268E+01 0.199E+00 -.154E+00 -.242E+00 -.215E-02 0.195E-02 0.244E-02
0.549E+01 0.169E+02 -.712E+01 -.819E+01 -.186E+02 0.883E+01 0.267E+01 0.171E+01 -.172E+01 -.351E-02 0.347E-02 -.234E-02
-.676E+01 -.191E+01 -.454E+01 0.687E+01 0.190E+01 0.433E+01 -.480E-01 0.229E-02 0.245E+00 -.906E-02 0.186E-02 0.222E-02
-.679E+01 0.396E+01 0.229E+01 0.695E+01 -.428E+01 -.210E+01 -.185E+00 0.382E+00 -.256E+00 -.192E-02 -.465E-03 0.305E-02
0.951E+00 0.376E+01 0.407E+00 -.880E+00 -.368E+01 -.418E+00 -.678E-01 -.108E+00 0.151E-01 -.120E-02 -.254E-02 0.244E-02
0.307E+02 -.167E+02 0.369E+01 -.332E+02 0.185E+02 -.267E+01 0.257E+01 -.180E+01 -.992E+00 0.291E-02 -.121E-04 -.743E-02
0.216E+01 0.633E+01 0.326E+01 -.184E+01 -.603E+01 -.296E+01 -.316E+00 -.287E+00 -.316E+00 -.355E-03 -.714E-02 -.110E-01
-.780E+01 0.647E+01 0.686E+01 0.101E+02 -.846E+01 -.742E+01 -.227E+01 0.197E+01 0.545E+00 0.198E-02 -.181E-02 -.309E-02
-.300E+01 -.109E+01 0.159E+01 0.296E+01 0.110E+01 -.158E+01 -.189E-01 0.264E-01 -.198E-01 -.801E-03 0.115E-02 -.221E-02
-.189E+02 -.339E+01 0.600E+01 0.214E+02 0.454E+01 -.693E+01 -.255E+01 -.113E+01 0.911E+00 -.167E-02 0.952E-03 -.952E-03
0.134E+01 0.262E+00 -.125E+01 -.128E+01 -.339E+00 0.128E+01 -.205E-01 0.615E-02 -.183E-01 0.186E-02 -.699E-03 0.107E-02
-.161E+01 -.168E+01 0.163E+01 0.155E+01 0.178E+01 -.165E+01 0.603E-02 0.401E-01 0.595E-01 -.157E-02 -.126E-03 -.856E-03
-.458E+01 -.437E+01 0.101E+01 0.456E+01 0.430E+01 -.103E+01 -.236E-01 0.106E+00 -.252E-01 -.101E-03 -.390E-03 -.209E-02
-.226E+01 -.138E+01 -.301E+01 0.227E+01 0.139E+01 0.300E+01 0.128E-02 0.533E-02 0.369E-01 -.880E-03 -.179E-02 0.192E-02
0.183E+01 -.628E+00 -.198E+01 -.182E+01 0.588E+00 0.198E+01 -.197E-01 0.276E-01 -.535E-02 -.575E-04 -.628E-03 0.138E-02
0.589E+01 0.596E+00 0.101E+00 -.588E+01 -.638E+00 -.945E-01 -.156E-01 0.232E-01 -.236E-01 0.256E-02 -.527E-03 -.156E-02
0.254E+01 0.473E-01 -.196E+01 -.258E+01 -.597E-01 0.191E+01 -.158E-01 -.269E-01 0.723E-02 0.289E-02 0.706E-03 0.309E-02
-.112E+01 -.581E+00 0.472E+00 0.112E+01 0.650E+00 -.483E+00 -.460E-02 -.278E-01 0.300E-02 0.173E-04 0.939E-03 0.689E-05
0.156E+01 -.243E+00 0.108E+01 -.157E+01 0.199E+00 -.109E+01 0.869E-02 0.535E-03 -.748E-02 0.243E-02 -.409E-03 -.217E-02
0.131E+01 -.154E+01 -.281E+01 -.136E+01 0.151E+01 0.275E+01 0.292E-01 0.349E-01 0.137E-01 0.383E-03 -.911E-03 0.224E-02
0.263E+01 0.410E+00 -.220E+01 -.256E+01 -.393E+00 0.213E+01 -.279E-01 -.347E-01 0.591E-02 0.308E-02 0.212E-02 0.119E-02
0.466E+01 -.115E+00 0.892E+00 -.461E+01 0.300E-01 -.813E+00 0.111E-01 0.324E-01 -.446E-01 0.255E-02 0.228E-04 0.281E-02
-.134E+01 0.492E+00 -.922E+00 0.144E+01 -.556E+00 0.986E+00 0.113E-01 0.843E-01 0.143E-01 0.110E-02 -.131E-02 0.284E-02
-.165E+01 -.161E+01 -.257E+01 0.160E+01 0.164E+01 0.253E+01 -.222E-01 -.469E-01 0.320E-01 -.139E-02 0.181E-02 0.225E-02
0.450E+01 -.824E+00 0.337E+01 -.448E+01 0.876E+00 -.336E+01 0.215E-01 -.341E-01 0.291E-01 0.180E-02 0.906E-03 -.225E-02
-.446E+01 0.158E+01 0.326E+01 0.448E+01 -.158E+01 -.321E+01 -.365E-01 -.409E-01 0.869E-02 -.856E-03 -.756E-03 -.120E-02
-----------------------------------------------------------------------------------------------
-.245E+00 -.220E+00 0.141E+01 -.266E-14 0.222E-15 -.444E-15 0.247E+00 0.212E+00 -.140E+01 -.664E-02 -.661E-02 -.133E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.40498 12.41171 6.07904 0.004212 -0.011663 -0.004639
14.49382 7.06256 9.74955 0.009838 0.062997 0.092004
6.74780 5.36979 5.13214 -0.017724 -0.019448 0.012247
1.94174 3.39789 11.59852 -0.002092 -0.006821 -0.036283
4.39729 1.07582 5.32673 -0.034111 -0.024503 -0.015768
7.58982 2.83438 10.53821 0.055830 -0.008031 0.038032
4.84562 -0.89923 11.91892 -0.028689 0.058194 -0.064188
10.06523 0.15821 6.69843 0.002234 -0.033041 0.006587
0.01199 8.50404 3.76524 0.024527 -0.033195 0.014779
2.85125 5.42343 4.28133 -0.002515 0.006172 -0.022788
1.15207 7.51722 3.47036 0.046468 -0.017858 -0.018130
8.08610 7.84921 1.73904 -0.052921 0.043804 -0.018874
5.74131 1.65987 4.85146 -0.025782 0.022265 -0.027261
11.85748 12.44400 11.58137 0.040736 -0.071223 0.011794
1.80251 8.33600 0.29216 -0.062645 0.134249 0.033669
4.62368 8.71422 4.05097 -0.041496 0.035459 -0.047303
3.67093 7.39785 8.30620 0.011508 0.013077 0.022252
10.49223 8.96328 10.58054 -0.002959 -0.012809 -0.003216
14.28120 4.33812 5.34964 -0.008211 -0.018553 -0.018490
13.17237 2.78887 8.69379 -0.048793 -0.038066 -0.031543
10.57567 5.01989 6.11861 -0.010047 0.042696 -0.008250
11.88150 3.24884 2.34362 0.001443 -0.043003 -0.017092
-0.09966 10.99652 9.83911 -0.028333 -0.004099 -0.036853
11.29557 5.19734 10.86391 0.039647 -0.015062 -0.061703
12.30015 8.18988 6.89036 0.061953 -0.051941 0.036507
6.83766 9.75377 8.18406 0.110268 0.019284 0.080912
7.82601 6.72917 8.93410 -0.071299 -0.007174 -0.000413
12.61245 -0.79139 3.04038 0.048170 0.019487 0.033787
8.02061 1.79764 3.05916 -0.019217 -0.041198 0.050220
-----------------------------------------------------------------------------------
total drift: -0.005182 -0.014857 0.007900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.0916659651 eV
energy without entropy= -20.5116627388 energy(sigma->0) = -20.89833156
d Force =-0.2327315E-01[-0.228E-01,-0.238E-01] d Energy =-0.2324183E-01-0.313E-04
d Force = 0.4595497E+00[ 0.454E+00, 0.465E+00] d Ewald = 0.4595557E+00-0.602E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.663E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 157.5185
eigenvalue spectrum of G is588.2325588.2325577.2179158.0555131.3319 63.4548 63.4548 53.2199 45.2974 27.3021
12.6442 12.6442 9.4702 16.1096 16.1096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.5428801E-02 (-0.1282195E+00)
number of electron 64.0000020 magnetization
augmentation part -0.5543567 magnetization
free energy = -0.210862416733E+02 energy without entropy= -0.205058601999E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2900033E-01 (-0.8899340E-02)
number of electron 64.0000026 magnetization
augmentation part -0.4352943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0256
0.0256
free energy = -0.211152420019E+02 energy without entropy= -0.205820565670E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.2837106E-01 (-0.7600464E-02)
number of electron 64.0000019 magnetization
augmentation part -0.5367628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0459
0.0728 0.0189
free energy = -0.210868709411E+02 energy without entropy= -0.205114291458E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4996900E-02 (-0.2385933E-02)
number of electron 64.0000022 magnetization
augmentation part -0.6046287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0970
0.2454 0.0284 0.0172
free energy = -0.210918678415E+02 energy without entropy= -0.205044143603E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.2581862E-02 (-0.1318849E-02)
number of electron 64.0000020 magnetization
augmentation part -0.5516188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1175
0.3580 0.0668 0.0278 0.0172
free energy = -0.210892859797E+02 energy without entropy= -0.205058858618E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 6) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3783289E-02 (-0.1558594E-02)
number of electron 64.0000022 magnetization
augmentation part -0.5123979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1353
0.5086 0.1026 0.0281 0.0172 0.0201
free energy = -0.210930692684E+02 energy without entropy= -0.205315954821E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 7) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) : 0.4777221E-02 (-0.1309450E-02)
number of electron 64.0000020 magnetization
augmentation part -0.5533140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1494
0.6022 0.1472 0.0822 0.0281 0.0172 0.0195
free energy = -0.210882920476E+02 energy without entropy= -0.205090478154E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 8) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1699042E-02 (-0.4773256E-03)
number of electron 64.0000021 magnetization
augmentation part -0.5450576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1362
0.6173 0.1627 0.0860 0.0281 0.0172 0.0193 0.0227
free energy = -0.210899910894E+02 energy without entropy= -0.205143688427E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 9) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) : 0.1020590E-02 (-0.3238446E-03)
number of electron 64.0000020 magnetization
augmentation part -0.5541136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1385
0.6058 0.2292 0.1125 0.0779 0.0281 0.0196 0.0172 0.0179
free energy = -0.210889704990E+02 energy without entropy= -0.205084003191E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 10) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1326207E-03 (-0.1364216E-03)
number of electron 64.0000021 magnetization
augmentation part -0.5506746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1831
0.6159 0.6159 0.1605 0.0990 0.0734 0.0281 0.0196 0.0172 0.0178
free energy = -0.210891031196E+02 energy without entropy= -0.205095706444E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7853374E-04 (-0.6241285E-04)
number of electron 64.0000020 magnetization
augmentation part -0.5493480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2440
0.9394 0.9394 0.1835 0.1271 0.0956 0.0724 0.0281 0.0196 0.0172 0.0178
free energy = -0.210891816534E+02 energy without entropy= -0.205105397544E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3720246E-04 (-0.5347911E-04)
number of electron 64.0000021 magnetization
augmentation part -0.5515361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2829
1.1891 1.1891 0.2243 0.1616 0.1030 0.0896 0.0723 0.0281 0.0196 0.0172
0.0178
free energy = -0.210891444509E+02 energy without entropy= -0.205089999135E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3350989E-04 (-0.2921525E-04)
number of electron 64.0000020 magnetization
augmentation part -0.5500596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3081
1.7524 1.0043 0.2975 0.1761 0.1315 0.0947 0.0863 0.0718 0.0281 0.0196
0.0172 0.0178
free energy = -0.210891109410E+02 energy without entropy= -0.205101486822E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 14) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.3809973E-05 (-0.1425921E-04)
number of electron 64.0000020 magnetization
augmentation part -0.5515756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3271
2.0747 0.9456 0.4282 0.2065 0.1569 0.1133 0.0932 0.0796 0.0719 0.0281
0.0196 0.0172 0.0178
free energy = -0.210891071310E+02 energy without entropy= -0.205091905146E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 15) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.7560384E-05 (-0.7464199E-05)
number of electron 64.0000020 magnetization
augmentation part -0.5515756 magnetization
free energy = -0.210891146914E+02 energy without entropy= -0.205098327045E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8034 2 -74.0134 3 -73.9854 4 -96.2068 5 -95.6735
6 -96.1048 7 -96.1050 8 -96.3282 9 -95.7229 10 -78.8802
11 -40.8354 12 -40.5262 13 -41.0696 14 -40.6029 15 -40.2536
16 -40.4721 17 -40.6009 18 -40.7049 19 -40.7265 20 -40.5937
21 -40.6897 22 -40.6185 23 -40.6448 24 -40.6698 25 -40.5193
26 -40.2884 27 -40.6458 28 -40.3681 29 -40.1329
E-fermi : -4.7870 XC(G=0): -3.4221 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6331 2.00000
2 -16.2733 2.00000
3 -16.2644 2.00000
4 -16.2183 2.00000
5 -12.5761 2.00000
6 -12.4305 2.00000
7 -11.7279 2.00000
8 -11.7242 2.00000
9 -11.6566 2.00000
10 -11.5968 2.00000
11 -7.2348 2.00000
12 -7.0609 2.00000
13 -5.2970 2.00185
14 -5.2312 2.00735
15 -5.1965 2.01368
16 -5.0909 2.05356
17 -5.0699 2.06246
18 -5.0480 2.06915
19 -5.0358 2.07081
20 -5.0096 2.06646
21 -4.9479 1.98236
22 -4.9390 1.95802
23 -4.9233 1.90628
24 -4.8899 1.75562
25 -4.8806 1.70395
26 -4.8672 1.62195
27 -4.8589 1.56712
28 -4.8524 1.52163
29 -4.8192 1.26832
30 -4.8126 1.21449
31 -4.8066 1.16527
32 -4.7981 1.09333
33 -4.7834 0.96980
34 -4.7640 0.80692
35 -4.7612 0.78344
36 -4.7502 0.69447
37 -4.7237 0.49282
38 -4.7100 0.39852
39 -4.6970 0.31714
40 -4.6906 0.28002
41 -4.6684 0.16608
42 -4.6590 0.12567
43 -4.6516 0.09696
44 -4.6357 0.04395
45 -4.6171 -0.00327
46 -4.6016 -0.03156
47 -4.5745 -0.06095
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6330 2.00000
2 -16.2733 2.00000
3 -16.2644 2.00000
4 -16.2183 2.00000
5 -12.5761 2.00000
6 -12.4305 2.00000
7 -11.7279 2.00000
8 -11.7242 2.00000
9 -11.6566 2.00000
10 -11.5969 2.00000
11 -7.2347 2.00000
12 -7.0608 2.00000
13 -5.3132 2.00126
14 -5.2489 2.00520
15 -5.1456 2.02941
16 -5.1297 2.03595
17 -5.0851 2.05617
18 -5.0480 2.06914
19 -5.0319 2.07092
20 -4.9679 2.02423
21 -4.9461 1.97764
22 -4.9317 1.93565
23 -4.9190 1.89037
24 -4.9004 1.80931
25 -4.8728 1.65705
26 -4.8697 1.63815
27 -4.8484 1.49319
28 -4.8365 1.40499
29 -4.8239 1.30617
30 -4.8080 1.17613
31 -4.8035 1.13877
32 -4.7906 1.03065
33 -4.7778 0.92250
34 -4.7606 0.77884
35 -4.7556 0.73781
36 -4.7429 0.63695
37 -4.7361 0.58443
38 -4.7274 0.51964
39 -4.7124 0.41442
40 -4.7003 0.33678
41 -4.6753 0.19889
42 -4.6671 0.16044
43 -4.6326 0.03485
44 -4.6286 0.02394
45 -4.6110 -0.01562
46 -4.6003 -0.03351
47 -4.5887 -0.04850
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6330 2.00000
2 -16.2733 2.00000
3 -16.2644 2.00000
4 -16.2183 2.00000
5 -12.5761 2.00000
6 -12.4305 2.00000
7 -11.7279 2.00000
8 -11.7242 2.00000
9 -11.6566 2.00000
10 -11.5968 2.00000
11 -7.2348 2.00000
12 -7.0608 2.00000
13 -5.2922 2.00206
14 -5.2181 2.00938
15 -5.1715 2.02037
16 -5.1635 2.02295
17 -5.0840 2.05662
18 -5.0536 2.06780
19 -5.0241 2.07041
20 -4.9817 2.04433
21 -4.9568 2.00303
22 -4.9387 1.95732
23 -4.9026 1.81966
24 -4.8886 1.74912
25 -4.8840 1.72324
26 -4.8680 1.62676
27 -4.8562 1.54852
28 -4.8378 1.41449
29 -4.8303 1.35729
30 -4.8121 1.21008
31 -4.7982 1.09437
32 -4.7903 1.02774
33 -4.7790 0.93264
34 -4.7646 0.81192
35 -4.7488 0.68327
36 -4.7320 0.55309
37 -4.7276 0.52124
38 -4.7251 0.50279
39 -4.7115 0.40866
40 -4.6870 0.25979
41 -4.6775 0.20985
42 -4.6638 0.14590
43 -4.6373 0.04867
44 -4.6309 0.03031
45 -4.6236 0.01144
46 -4.6186 -0.00017
47 -4.5687 -0.06440
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6329 2.00000
2 -16.2732 2.00000
3 -16.2644 2.00000
4 -16.2182 2.00000
5 -12.5760 2.00000
6 -12.4305 2.00000
7 -11.7279 2.00000
8 -11.7241 2.00000
9 -11.6566 2.00000
10 -11.5969 2.00000
11 -7.2348 2.00000
12 -7.0608 2.00000
13 -5.3003 2.00171
14 -5.2475 2.00535
15 -5.1827 2.01712
16 -5.1350 2.03369
17 -5.0675 2.06338
18 -5.0472 2.06931
19 -5.0193 2.06956
20 -4.9916 2.05474
21 -4.9498 1.98716
22 -4.9301 1.93032
23 -4.9040 1.82622
24 -4.8853 1.73082
25 -4.8689 1.63306
26 -4.8604 1.57680
27 -4.8484 1.49370
28 -4.8265 1.32721
29 -4.8190 1.26728
30 -4.8102 1.19484
31 -4.8044 1.14667
32 -4.7850 0.98336
33 -4.7836 0.97133
34 -4.7700 0.85654
35 -4.7663 0.82603
36 -4.7416 0.62631
37 -4.7371 0.59172
38 -4.7202 0.46820
39 -4.7117 0.40988
40 -4.7078 0.38453
41 -4.6797 0.22087
42 -4.6601 0.13022
43 -4.6449 0.07288
44 -4.6367 0.04673
45 -4.6293 0.02577
46 -4.5894 -0.04766
47 -4.5728 -0.06206
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.002 0.001 -10.179 0.004 0.002
0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003
0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.700 -0.323 -0.012 -0.011 0.017 0.001 0.001 -0.003
-0.323 0.041 0.009 0.007 -0.011 -0.000 -0.000 0.000
-0.012 0.009 1.015 0.025 0.014 -0.001 -0.001 -0.000
-0.011 0.007 0.025 1.001 -0.009 -0.001 -0.001 0.001
0.017 -0.011 0.014 -0.009 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.48688 -187.04265 -342.80792 -37.36683 -12.32170 2.38934
Hartree 327.66770 390.89485 260.85420 -26.53362 -11.68889 11.53864
E(xc) -193.34919 -193.25157 -193.37836 0.01867 -0.06847 -0.02076
Local -722.00756 -836.82453 -540.34189 67.68816 24.71897 -5.34396
n-local 173.44060 167.88391 163.87758 -1.59167 0.10438 -3.98708
augment -34.80909 -33.56590 -32.43126 0.33792 0.02345 1.04244
Kinetic 668.26205 668.43602 664.79662 -2.94507 0.52993 -5.27898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8130837 -18.0005769 -13.9617509 -0.3924367 1.2976815 0.3396405
in kB -11.7293353 -13.3519056 -10.3561115 -0.2910894 0.9625537 0.2519280
external PRESSURE = -11.8124508 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.117E+02 -.523E+00 -.439E+01 -.119E+02 0.716E+00 0.449E+01 0.143E+00 -.208E+00 -.107E+00 0.849E-02 0.263E-02 0.683E-03
0.977E+01 -.117E+01 -.370E+01 -.991E+01 0.122E+01 0.345E+01 0.144E+00 0.212E-01 0.326E+00 0.585E-02 0.253E-02 0.108E-01
-.288E+02 -.860E+01 -.108E+01 0.287E+02 0.894E+01 0.929E+00 0.371E-01 -.350E+00 0.142E+00 -.133E-01 -.191E-01 0.193E-01
0.158E+01 0.543E+01 0.309E+01 -.179E+01 -.527E+01 -.290E+01 0.216E+00 -.161E+00 -.223E+00 0.269E-03 -.485E-02 0.676E-02
0.565E+01 0.169E+02 -.714E+01 -.836E+01 -.187E+02 0.882E+01 0.269E+01 0.171E+01 -.170E+01 -.584E-02 0.464E-02 -.914E-04
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-.189E+02 -.336E+01 0.590E+01 0.214E+02 0.450E+01 -.682E+01 -.255E+01 -.113E+01 0.901E+00 -.330E-02 0.492E-03 0.103E-03
0.132E+01 0.255E+00 -.123E+01 -.126E+01 -.334E+00 0.127E+01 -.205E-01 0.615E-02 -.180E-01 0.899E-03 0.136E-02 -.948E-03
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-.455E+01 -.440E+01 0.993E+00 0.454E+01 0.433E+01 -.102E+01 -.237E-01 0.105E+00 -.255E-01 -.682E-02 0.526E-03 0.104E-02
-.224E+01 -.137E+01 -.301E+01 0.225E+01 0.137E+01 0.300E+01 0.131E-02 0.570E-02 0.367E-01 -.955E-04 -.715E-03 -.281E-03
0.184E+01 -.643E+00 -.197E+01 -.182E+01 0.599E+00 0.197E+01 -.197E-01 0.274E-01 -.525E-02 0.147E-02 0.206E-02 -.422E-02
0.585E+01 0.604E+00 0.956E-01 -.585E+01 -.643E+00 -.870E-01 -.159E-01 0.238E-01 -.240E-01 0.232E-02 -.157E-02 -.325E-02
0.252E+01 0.356E-01 -.196E+01 -.256E+01 -.477E-01 0.192E+01 -.161E-01 -.269E-01 0.701E-02 0.497E-03 -.135E-02 0.468E-03
-.110E+01 -.549E+00 0.471E+00 0.110E+01 0.628E+00 -.480E+00 -.367E-02 -.264E-01 0.317E-02 -.239E-03 -.373E-02 0.253E-03
0.154E+01 -.230E+00 0.105E+01 -.155E+01 0.189E+00 -.106E+01 0.877E-02 0.741E-03 -.804E-02 0.160E-02 -.854E-03 0.168E-03
0.129E+01 -.157E+01 -.280E+01 -.135E+01 0.153E+01 0.275E+01 0.289E-01 0.344E-01 0.136E-01 0.150E-02 0.150E-02 0.140E-02
0.261E+01 0.423E+00 -.218E+01 -.254E+01 -.402E+00 0.211E+01 -.277E-01 -.347E-01 0.610E-02 -.703E-04 -.249E-02 0.232E-03
0.464E+01 -.126E+00 0.903E+00 -.459E+01 0.356E-01 -.823E+00 0.106E-01 0.317E-01 -.445E-01 0.839E-03 0.103E-02 0.155E-02
-.135E+01 0.486E+00 -.916E+00 0.144E+01 -.551E+00 0.982E+00 0.111E-01 0.844E-01 0.150E-01 0.128E-02 0.113E-02 0.177E-02
-.164E+01 -.161E+01 -.254E+01 0.159E+01 0.165E+01 0.251E+01 -.222E-01 -.477E-01 0.322E-01 0.366E-03 -.784E-03 -.462E-03
0.448E+01 -.832E+00 0.335E+01 -.445E+01 0.878E+00 -.335E+01 0.219E-01 -.344E-01 0.291E-01 0.323E-02 0.401E-02 -.734E-03
-.450E+01 0.157E+01 0.325E+01 0.451E+01 -.158E+01 -.321E+01 -.370E-01 -.412E-01 0.834E-02 0.104E-02 0.143E-02 -.795E-03
-----------------------------------------------------------------------------------------------
-.273E+00 -.227E+00 0.135E+01 0.160E-13 -.600E-14 -.622E-14 0.291E+00 0.217E+00 -.137E+01 -.259E-01 -.111E-01 0.269E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.40133 12.41402 6.07960 0.000920 -0.012040 -0.001790
14.49046 7.07166 9.75171 0.011321 0.071827 0.093291
6.74548 5.36888 5.13026 -0.026976 -0.019301 0.010283
1.94837 3.39271 11.61251 0.005895 -0.011246 -0.028204
4.40142 1.07832 5.32173 -0.028345 -0.019375 -0.021112
7.59044 2.83575 10.54468 0.054310 -0.007038 0.041472
4.85767 -0.90492 11.92174 -0.023634 0.057687 -0.065227
10.06030 0.15481 6.69356 0.001969 -0.034419 0.002459
0.01014 8.50017 3.77041 0.020496 -0.034968 0.018250
2.85997 5.42326 4.27780 0.005835 0.006024 -0.023054
1.15102 7.51662 3.46719 0.044689 -0.013942 -0.022929
8.08833 7.85050 1.73544 -0.053458 0.046744 -0.021605
5.74838 1.66085 4.85185 -0.027741 0.020614 -0.021460
11.85522 12.44572 11.58380 0.040606 -0.069988 0.013743
1.80276 8.33119 0.28515 -0.065221 0.128632 0.024929
4.62464 8.71246 4.04979 -0.041708 0.032908 -0.047702
3.66724 7.40457 8.30254 0.012753 0.015359 0.022277
10.49470 8.96364 10.58400 -0.002315 -0.014287 -0.002230
14.27703 4.34097 5.34553 -0.012180 -0.016798 -0.018771
13.17018 2.78794 8.69677 -0.049364 -0.039680 -0.031714
10.58027 5.02790 6.12081 -0.002755 0.049693 -0.005972
11.88117 3.25567 2.33399 0.001804 -0.040769 -0.020725
-0.10060 10.99832 9.83881 -0.028985 -0.007487 -0.038026
11.29419 5.20119 10.86949 0.039050 -0.014978 -0.059003
12.29220 8.18363 6.89418 0.058889 -0.056503 0.036876
6.83077 9.74994 8.18513 0.106915 0.021727 0.082428
7.83123 6.72268 8.93558 -0.070309 -0.013196 0.002111
12.61016 -0.79544 3.03687 0.049310 0.017038 0.033162
8.01491 1.79589 3.05605 -0.021772 -0.042239 0.048242
-----------------------------------------------------------------------------------
total drift: -0.007052 -0.020458 0.004736
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.0891146914 eV
energy without entropy= -20.5098327045 energy(sigma->0) = -20.89602070
d Force =-0.2551017E-02[-0.203E-02,-0.307E-02] d Energy =-0.2551274E-02 0.256E-06
d Force = 0.2917560E+00[ 0.286E+00, 0.297E+00] d Ewald = 0.2917542E+00 0.181E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.661E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 185.7173
eigenvalue spectrum of G is764.8728764.8728677.9830188.7108127.3339 55.6322 42.4663 42.4663 25.5039 25.5039
17.5950 17.5950 11.7079 11.7079 11.8083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.6062310E-02 (-0.1776726E+00)
number of electron 64.0000021 magnetization
augmentation part -0.5534238 magnetization
free energy = -0.210830448211E+02 energy without entropy= -0.205024793853E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.6266566E-01 (-0.2022016E-01)
number of electron 64.0000021 magnetization
augmentation part -0.4858013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0206
0.0206
free energy = -0.211457104822E+02 energy without entropy= -0.206256082236E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) : 0.6715632E-01 (-0.1951136E-01)
number of electron 64.0000021 magnetization
augmentation part -0.5391461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0787
0.1394 0.0179
free energy = -0.210785541598E+02 energy without entropy= -0.205085356703E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.1186522E-01 (-0.2594876E-02)
number of electron 64.0000018 magnetization
augmentation part -0.5948991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0759
0.1864 0.0178 0.0234
free energy = -0.210904193764E+02 energy without entropy= -0.204937457991E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.2914760E-02 (-0.2301614E-02)
number of electron 64.0000024 magnetization
augmentation part -0.5438573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1253
0.3834 0.0826 0.0172 0.0181
free energy = -0.210875046162E+02 energy without entropy= -0.205120426703E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1973762E-02 (-0.1593828E-02)
number of electron 64.0000021 magnetization
augmentation part -0.5002991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1310
0.4907 0.0938 0.0358 0.0181 0.0168
free energy = -0.210894783781E+02 energy without entropy= -0.205218520899E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) : 0.2093566E-02 (-0.1189804E-02)
number of electron 64.0000022 magnetization
augmentation part -0.5780997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1530
0.6379 0.1420 0.0754 0.0181 0.0169 0.0276
free energy = -0.210873848125E+02 energy without entropy= -0.205057418404E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 8) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.5366943E-03 (-0.6398061E-03)
number of electron 64.0000021 magnetization
augmentation part -0.5585343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1378
0.6462 0.1482 0.0763 0.0169 0.0181 0.0328 0.0262
free energy = -0.210868481182E+02 energy without entropy= -0.205032592850E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 9) ---------------------------------------
eigenvalue-minimisations : 547
total energy-change (2. order) : 0.3032782E-03 (-0.3448287E-03)
number of electron 64.0000022 magnetization
augmentation part -0.5433295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1427
0.6204 0.2362 0.1278 0.0754 0.0276 0.0169 0.0181 0.0196
free energy = -0.210865448400E+02 energy without entropy= -0.205096170611E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 10) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6978682E-04 (-0.1407368E-03)
number of electron 64.0000021 magnetization
augmentation part -0.5499873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2026
0.7021 0.7021 0.1495 0.1131 0.0742 0.0276 0.0169 0.0181 0.0197
free energy = -0.210864750532E+02 energy without entropy= -0.205069192791E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 11) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1773817E-03 (-0.9336372E-04)
number of electron 64.0000022 magnetization
augmentation part -0.5494340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2473
0.9728 0.9728 0.1599 0.1254 0.0862 0.0741 0.0276 0.0169 0.0181 0.0197
free energy = -0.210866524349E+02 energy without entropy= -0.205077089186E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 12) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) : 0.1741300E-03 (-0.7591101E-04)
number of electron 64.0000021 magnetization
augmentation part -0.5518234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2781
1.1606 1.1606 0.2340 0.1523 0.1181 0.0739 0.0770 0.0276 0.0169 0.0181
0.0197
free energy = -0.210864783049E+02 energy without entropy= -0.205060677083E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1421107E-04 (-0.2867112E-04)
number of electron 64.0000021 magnetization
augmentation part -0.5517226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3118
1.7303 1.0094 0.3844 0.1570 0.1247 0.1054 0.0753 0.0726 0.0276 0.0169
0.0181 0.0197
free energy = -0.210864925160E+02 energy without entropy= -0.205064515763E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 14) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4692766E-05 (-0.1661863E-04)
number of electron 64.0000021 magnetization
augmentation part -0.5515234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3249
2.0355 0.9491 0.4761 0.1678 0.1577 0.1192 0.0898 0.0746 0.0719 0.0276
0.0169 0.0181 0.0197
free energy = -0.210864972087E+02 energy without entropy= -0.205064733466E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 15) ---------------------------------------
eigenvalue-minimisations : 329
total energy-change (2. order) : 0.9369619E-05 (-0.8269091E-05)
number of electron 64.0000021 magnetization
augmentation part -0.5515234 magnetization
free energy = -0.210864878391E+02 energy without entropy= -0.205059333126E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8035 2 -74.0139 3 -73.9864 4 -96.2081 5 -95.6715
6 -96.1060 7 -96.1041 8 -96.3282 9 -95.7208 10 -78.8810
11 -40.8307 12 -40.5267 13 -41.0702 14 -40.6031 15 -40.2572
16 -40.4723 17 -40.6028 18 -40.7050 19 -40.7311 20 -40.5957
21 -40.6877 22 -40.6232 23 -40.6450 24 -40.6707 25 -40.5141
26 -40.2888 27 -40.6495 28 -40.3702 29 -40.1363
E-fermi : -4.7879 XC(G=0): -3.4220 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6341 2.00000
2 -16.2740 2.00000
3 -16.2653 2.00000
4 -16.2189 2.00000
5 -12.5778 2.00000
6 -12.4267 2.00000
7 -11.7283 2.00000
8 -11.7246 2.00000
9 -11.6572 2.00000
10 -11.5968 2.00000
11 -7.2341 2.00000
12 -7.0588 2.00000
13 -5.2971 2.00188
14 -5.2328 2.00726
15 -5.1965 2.01388
16 -5.0914 2.05376
17 -5.0698 2.06287
18 -5.0487 2.06918
19 -5.0358 2.07085
20 -5.0102 2.06632
21 -4.9485 1.98151
22 -4.9392 1.95604
23 -4.9241 1.90600
24 -4.8902 1.75251
25 -4.8820 1.70698
26 -4.8681 1.62160
27 -4.8601 1.56883
28 -4.8531 1.52013
29 -4.8200 1.26768
30 -4.8136 1.21482
31 -4.8075 1.16475
32 -4.7991 1.09455
33 -4.7837 0.96451
34 -4.7648 0.80557
35 -4.7621 0.78306
36 -4.7515 0.69716
37 -4.7249 0.49457
38 -4.7106 0.39689
39 -4.6983 0.31943
40 -4.6920 0.28255
41 -4.6694 0.16679
42 -4.6600 0.12588
43 -4.6530 0.09858
44 -4.6369 0.04478
45 -4.6175 -0.00436
46 -4.6031 -0.03071
47 -4.5751 -0.06115
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6340 2.00000
2 -16.2740 2.00000
3 -16.2652 2.00000
4 -16.2189 2.00000
5 -12.5778 2.00000
6 -12.4267 2.00000
7 -11.7283 2.00000
8 -11.7246 2.00000
9 -11.6572 2.00000
10 -11.5969 2.00000
11 -7.2340 2.00000
12 -7.0588 2.00000
13 -5.3139 2.00127
14 -5.2499 2.00519
15 -5.1452 2.02992
16 -5.1298 2.03628
17 -5.0852 2.05651
18 -5.0487 2.06919
19 -5.0328 2.07092
20 -4.9678 2.02254
21 -4.9474 1.97861
22 -4.9313 1.93112
23 -4.9200 1.89032
24 -4.9013 1.80896
25 -4.8737 1.65703
26 -4.8708 1.63924
27 -4.8496 1.49563
28 -4.8375 1.40568
29 -4.8251 1.30845
30 -4.8080 1.16885
31 -4.8038 1.13398
32 -4.7915 1.02990
33 -4.7784 0.91952
34 -4.7615 0.77820
35 -4.7568 0.73999
36 -4.7438 0.63635
37 -4.7373 0.58643
38 -4.7287 0.52206
39 -4.7136 0.41616
40 -4.7010 0.33599
41 -4.6767 0.20119
42 -4.6682 0.16135
43 -4.6339 0.03602
44 -4.6303 0.02616
45 -4.6124 -0.01475
46 -4.6006 -0.03451
47 -4.5898 -0.04823
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6340 2.00000
2 -16.2740 2.00000
3 -16.2652 2.00000
4 -16.2189 2.00000
5 -12.5778 2.00000
6 -12.4267 2.00000
7 -11.7283 2.00000
8 -11.7246 2.00000
9 -11.6573 2.00000
10 -11.5968 2.00000
11 -7.2341 2.00000
12 -7.0588 2.00000
13 -5.2924 2.00209
14 -5.2193 2.00933
15 -5.1724 2.02038
16 -5.1636 2.02323
17 -5.0838 2.05714
18 -5.0541 2.06793
19 -5.0246 2.07035
20 -4.9828 2.04450
21 -4.9571 2.00167
22 -4.9381 1.95269
23 -4.9035 1.81985
24 -4.8899 1.75062
25 -4.8843 1.72015
26 -4.8684 1.62398
27 -4.8575 1.55135
28 -4.8382 1.41119
29 -4.8321 1.36417
30 -4.8129 1.20982
31 -4.7996 1.09852
32 -4.7911 1.02642
33 -4.7799 0.93184
34 -4.7653 0.80955
35 -4.7494 0.68045
36 -4.7325 0.55030
37 -4.7288 0.52272
38 -4.7262 0.50412
39 -4.7130 0.41243
40 -4.6876 0.25811
41 -4.6793 0.21402
42 -4.6647 0.14575
43 -4.6385 0.04949
44 -4.6323 0.03155
45 -4.6237 0.00939
46 -4.6198 0.00050
47 -4.5699 -0.06428
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6339 2.00000
2 -16.2740 2.00000
3 -16.2652 2.00000
4 -16.2189 2.00000
5 -12.5777 2.00000
6 -12.4267 2.00000
7 -11.7283 2.00000
8 -11.7246 2.00000
9 -11.6573 2.00000
10 -11.5969 2.00000
11 -7.2340 2.00000
12 -7.0587 2.00000
13 -5.3010 2.00172
14 -5.2479 2.00540
15 -5.1837 2.01712
16 -5.1352 2.03399
17 -5.0674 2.06372
18 -5.0468 2.06957
19 -5.0205 2.06963
20 -4.9925 2.05470
21 -4.9505 1.98658
22 -4.9295 1.92519
23 -4.9049 1.82606
24 -4.8861 1.72995
25 -4.8698 1.63259
26 -4.8605 1.57134
27 -4.8495 1.49466
28 -4.8274 1.32687
29 -4.8201 1.26832
30 -4.8112 1.19540
31 -4.8057 1.14936
32 -4.7859 0.98290
33 -4.7841 0.96752
34 -4.7710 0.85759
35 -4.7674 0.82730
36 -4.7426 0.62733
37 -4.7386 0.59655
38 -4.7216 0.47155
39 -4.7129 0.41210
40 -4.7084 0.38258
41 -4.6805 0.22052
42 -4.6609 0.12959
43 -4.6447 0.06918
44 -4.6379 0.04760
45 -4.6303 0.02613
46 -4.5912 -0.04664
47 -4.5741 -0.06178
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.002 0.001 -10.179 0.004 0.002
0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003
0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.700 -0.324 -0.012 -0.011 0.017 0.001 0.001 -0.003
-0.324 0.041 0.009 0.008 -0.011 -0.000 -0.000 0.000
-0.012 0.009 1.015 0.024 0.014 -0.001 -0.001 -0.000
-0.011 0.008 0.024 1.001 -0.009 -0.001 -0.001 0.001
0.017 -0.011 0.014 -0.009 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.77232 -186.47559 -342.88975 -37.34912 -12.52230 1.98509
Hartree 327.13126 391.51801 261.04888 -26.51112 -11.71993 11.22663
E(xc) -193.35279 -193.25587 -193.38404 0.01741 -0.06791 -0.01985
Local -721.21143 -838.08452 -540.51543 67.66349 25.03851 -4.58125
n-local 173.49139 168.00263 163.98420 -1.60522 0.05779 -4.00318
augment -34.80628 -33.57860 -32.43998 0.34218 0.03527 1.04942
Kinetic 668.23214 668.42076 664.78388 -2.93448 0.46580 -5.27956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8187396 -17.9838982 -13.9429471 -0.3768613 1.2872333 0.3772944
in kB -11.7335306 -13.3395343 -10.3421638 -0.2795364 0.9548037 0.2798576
external PRESSURE = -11.8050762 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.119E+02 -.450E+00 -.439E+01 -.120E+02 0.642E+00 0.452E+01 0.158E+00 -.201E+00 -.129E+00 -.218E-01 -.964E-03 -.212E-02
0.987E+01 -.128E+01 -.374E+01 -.996E+01 0.133E+01 0.352E+01 0.138E+00 0.114E-01 0.325E+00 -.399E-01 0.110E-01 -.125E-01
-.287E+02 -.859E+01 -.940E+00 0.286E+02 0.892E+01 0.795E+00 0.593E-01 -.345E+00 0.145E+00 0.165E-01 -.233E-02 0.114E-01
0.156E+01 0.536E+01 0.294E+01 -.177E+01 -.520E+01 -.274E+01 0.230E+00 -.184E+00 -.235E+00 -.962E-02 0.163E-02 0.272E-02
0.546E+01 0.169E+02 -.716E+01 -.815E+01 -.186E+02 0.888E+01 0.265E+01 0.172E+01 -.173E+01 0.532E-02 0.437E-02 0.176E-02
-.683E+01 -.194E+01 -.451E+01 0.693E+01 0.193E+01 0.431E+01 -.674E-01 -.104E-01 0.253E+00 0.206E-01 0.569E-02 -.754E-02
-.679E+01 0.405E+01 0.232E+01 0.692E+01 -.439E+01 -.212E+01 -.172E+00 0.421E+00 -.269E+00 0.132E-01 -.614E-02 0.185E-03
0.889E+00 0.378E+01 0.374E+00 -.828E+00 -.371E+01 -.382E+00 -.673E-01 -.962E-01 0.105E-01 0.757E-02 -.290E-02 0.260E-02
0.307E+02 -.166E+02 0.365E+01 -.332E+02 0.184E+02 -.266E+01 0.258E+01 -.182E+01 -.985E+00 -.185E-01 0.774E-03 0.668E-02
0.217E+01 0.629E+01 0.324E+01 -.186E+01 -.600E+01 -.295E+01 -.316E+00 -.281E+00 -.316E+00 0.119E-01 -.469E-02 0.326E-02
-.779E+01 0.645E+01 0.691E+01 0.101E+02 -.843E+01 -.748E+01 -.227E+01 0.197E+01 0.550E+00 -.144E-02 -.228E-02 0.233E-02
-.300E+01 -.109E+01 0.159E+01 0.296E+01 0.110E+01 -.159E+01 -.190E-01 0.265E-01 -.199E-01 0.438E-02 0.231E-04 -.731E-03
-.189E+02 -.343E+01 0.601E+01 0.214E+02 0.459E+01 -.695E+01 -.255E+01 -.113E+01 0.913E+00 0.372E-02 0.184E-02 0.167E-02
0.133E+01 0.275E+00 -.122E+01 -.127E+01 -.348E+00 0.125E+01 -.202E-01 0.632E-02 -.176E-01 -.257E-02 -.294E-02 0.482E-05
-.163E+01 -.169E+01 0.162E+01 0.156E+01 0.177E+01 -.165E+01 0.526E-02 0.396E-01 0.593E-01 -.257E-02 0.107E-02 0.141E-02
-.457E+01 -.437E+01 0.101E+01 0.455E+01 0.430E+01 -.103E+01 -.236E-01 0.106E+00 -.253E-01 0.858E-03 -.188E-02 0.161E-02
-.225E+01 -.138E+01 -.303E+01 0.225E+01 0.139E+01 0.302E+01 0.148E-02 0.527E-02 0.368E-01 0.240E-02 0.129E-03 -.303E-02
0.183E+01 -.642E+00 -.197E+01 -.181E+01 0.597E+00 0.197E+01 -.199E-01 0.273E-01 -.536E-02 0.848E-03 0.251E-03 -.238E-02
0.588E+01 0.583E+00 0.102E+00 -.587E+01 -.628E+00 -.940E-01 -.155E-01 0.229E-01 -.232E-01 -.507E-02 0.108E-02 0.177E-04
0.254E+01 0.608E-01 -.196E+01 -.257E+01 -.725E-01 0.192E+01 -.163E-01 -.269E-01 0.674E-02 -.558E-02 0.348E-03 -.213E-02
-.113E+01 -.583E+00 0.465E+00 0.112E+01 0.651E+00 -.478E+00 -.471E-02 -.279E-01 0.300E-02 0.560E-03 0.212E-02 0.128E-02
0.155E+01 -.252E+00 0.107E+01 -.156E+01 0.206E+00 -.108E+01 0.861E-02 0.893E-04 -.759E-02 -.129E-02 -.109E-03 0.188E-02
0.132E+01 -.155E+01 -.277E+01 -.137E+01 0.151E+01 0.273E+01 0.292E-01 0.350E-01 0.144E-01 -.687E-02 -.111E-02 -.130E-02
0.263E+01 0.415E+00 -.219E+01 -.256E+01 -.396E+00 0.213E+01 -.272E-01 -.343E-01 0.563E-02 -.223E-02 0.236E-02 -.246E-02
0.468E+01 -.126E+00 0.877E+00 -.462E+01 0.414E-01 -.797E+00 0.121E-01 0.319E-01 -.449E-01 -.465E-02 -.229E-02 0.921E-03
-.136E+01 0.492E+00 -.925E+00 0.145E+01 -.557E+00 0.992E+00 0.115E-01 0.841E-01 0.147E-01 0.611E-02 -.211E-02 -.735E-04
-.166E+01 -.161E+01 -.256E+01 0.161E+01 0.165E+01 0.253E+01 -.223E-01 -.467E-01 0.319E-01 0.650E-02 0.101E-02 -.211E-02
0.450E+01 -.813E+00 0.336E+01 -.447E+01 0.867E+00 -.336E+01 0.219E-01 -.339E-01 0.288E-01 -.216E-02 -.551E-03 -.333E-03
-.446E+01 0.157E+01 0.325E+01 0.447E+01 -.157E+01 -.320E+01 -.363E-01 -.412E-01 0.895E-02 0.295E-02 0.683E-03 0.158E-02
-----------------------------------------------------------------------------------------------
-.250E+00 -.245E+00 0.140E+01 0.160E-13 0.644E-14 0.266E-14 0.269E+00 0.220E+00 -.140E+01 -.209E-01 0.409E-02 0.458E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.40684 12.41518 6.07088 0.006938 -0.009410 -0.009996
14.49147 7.06120 9.74760 0.008280 0.068444 0.092642
6.74881 5.37183 5.13098 -0.017566 -0.018525 0.011881
1.94998 3.38690 11.60292 0.010869 -0.020862 -0.033618
4.39751 1.07334 5.32836 -0.039582 -0.028638 -0.012073
7.58434 2.83469 10.53618 0.048764 -0.012238 0.040349
4.85230 -0.89562 11.92338 -0.025148 0.072018 -0.069555
10.06414 0.16211 6.69668 0.001130 -0.030165 0.005214
0.01004 8.50365 3.76866 0.028276 -0.039559 0.015113
2.85206 5.42524 4.28307 -0.001090 0.007563 -0.023435
1.15124 7.51794 3.47036 0.038771 -0.011000 -0.016055
8.08868 7.84722 1.74000 -0.052708 0.043859 -0.018529
5.74002 1.65936 4.85190 -0.024950 0.024422 -0.029555
11.85397 12.45195 11.58929 0.041864 -0.068582 0.017756
1.80178 8.32660 0.28887 -0.068417 0.128803 0.029734
4.62526 8.71428 4.05264 -0.041387 0.035310 -0.046369
3.67199 7.39989 8.30457 0.012997 0.014531 0.021780
10.49287 8.96307 10.58111 -0.004020 -0.016296 -0.002507
14.28080 4.33800 5.35417 -0.008421 -0.019834 -0.015323
13.17266 2.79066 8.69096 -0.049974 -0.037450 -0.034423
10.57536 5.01829 6.11884 -0.009934 0.043247 -0.007976
11.87964 3.24895 2.34057 -0.000078 -0.044458 -0.020408
-0.10064 10.99724 9.84469 -0.027649 -0.004567 -0.033107
11.29458 5.19953 10.86618 0.042427 -0.011655 -0.061185
12.30203 8.18804 6.88332 0.064606 -0.053873 0.035299
6.83112 9.75333 8.18233 0.107375 0.018616 0.081843
7.82762 6.72861 8.93441 -0.071362 -0.007806 0.000018
12.61087 -0.79184 3.03673 0.049000 0.019934 0.031331
8.02205 1.79927 3.05728 -0.019013 -0.041830 0.051155
-----------------------------------------------------------------------------------
total drift: -0.001518 -0.021288 0.000882
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.0864878391 eV
energy without entropy= -20.5059333126 energy(sigma->0) = -20.89296966
d Force =-0.2634304E-02[-0.205E-02,-0.322E-02] d Energy =-0.2626852E-02-0.745E-05
d Force =-0.1998013E+00[-0.206E+00,-0.194E+00] d Ewald =-0.1998030E+00 0.166E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.676E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 187.7524
eigenvalue spectrum of G is830.6499830.6499529.3268182.7606122.8494 72.6946 72.6946 41.3918 30.5057 30.5057
14.9430 14.9430 11.7154 11.7154 18.9398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2939017E-01 (-0.6419947E+00)
number of electron 64.0000014 magnetization
augmentation part -0.5471177 magnetization
free energy = -0.210571070343E+02 energy without entropy= -0.204743574191E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5864214E-01 (-0.2135735E-01)
number of electron 64.0000019 magnetization
augmentation part -0.6184945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0267
0.0267
free energy = -0.211157491780E+02 energy without entropy= -0.205558351313E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.4232824E-01 (-0.1535372E-01)
number of electron 64.0000012 magnetization
augmentation part -0.5951314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0658
0.1125 0.0191
free energy = -0.210734209338E+02 energy without entropy= -0.204704806714E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5558856E-02 (-0.8408297E-02)
number of electron 64.0000016 magnetization
augmentation part -0.4287029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0880
0.2163 0.0294 0.0181
free energy = -0.210789797900E+02 energy without entropy= -0.205380477443E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1131183E-01 (-0.4854991E-02)
number of electron 64.0000014 magnetization
augmentation part -0.5577075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1031
0.3061 0.0636 0.0178 0.0249
free energy = -0.210676679572E+02 energy without entropy= -0.204895172934E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9430095E-02 (-0.5612044E-02)
number of electron 64.0000014 magnetization
augmentation part -0.6254062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1295
0.4812 0.1020 0.0277 0.0174 0.0190
free energy = -0.210770980522E+02 energy without entropy= -0.204788254145E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1031627E-01 (-0.4750808E-02)
number of electron 64.0000014 magnetization
augmentation part -0.5447122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1320
0.5518 0.1177 0.0590 0.0275 0.0189 0.0174
free energy = -0.210667817865E+02 energy without entropy= -0.204812903599E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 8) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.9656541E-02 (-0.3649529E-02)
number of electron 64.0000016 magnetization
augmentation part -0.5436208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1327
0.6121 0.1521 0.0818 0.0277 0.0197 0.0181 0.0171
free energy = -0.210764383279E+02 energy without entropy= -0.205004143348E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1137517E-01 (-0.2887853E-02)
number of electron 64.0000014 magnetization
augmentation part -0.5497712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1382
0.5882 0.2335 0.1242 0.0776 0.0278 0.0195 0.0179 0.0172
free energy = -0.210650631535E+02 energy without entropy= -0.204834104535E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2060806E-02 (-0.4174502E-03)
number of electron 64.0000014 magnetization
augmentation part -0.5494880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1592
0.5156 0.5156 0.1451 0.0990 0.0749 0.0278 0.0195 0.0179 0.0172
free energy = -0.210671239599E+02 energy without entropy= -0.204837070860E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 11) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.2398510E-03 (-0.2493521E-03)
number of electron 64.0000014 magnetization
augmentation part -0.5475753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2138
0.7941 0.7941 0.1771 0.1333 0.0845 0.0726 0.0278 0.0195 0.0172 0.0179
free energy = -0.210673638108E+02 energy without entropy= -0.204853171242E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1941394E-03 (-0.1448840E-03)
number of electron 64.0000014 magnetization
augmentation part -0.5493373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2643
1.0775 1.0775 0.2343 0.1652 0.1170 0.0806 0.0728 0.0278 0.0195 0.0172
0.0179
free energy = -0.210671696714E+02 energy without entropy= -0.204846756960E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 13) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) : 0.5604642E-04 (-0.7783364E-04)
number of electron 64.0000014 magnetization
augmentation part -0.5509069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2832
1.2132 1.2132 0.2975 0.1918 0.1340 0.1139 0.0804 0.0727 0.0278 0.0195
0.0172 0.0179
free energy = -0.210671136250E+02 energy without entropy= -0.204835057569E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2906490E-04 (-0.4593497E-04)
number of electron 64.0000014 magnetization
augmentation part -0.5497653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3027
1.6682 1.0305 0.4236 0.2211 0.1499 0.1202 0.0861 0.0808 0.0725 0.0278
0.0195 0.0172 0.0179
free energy = -0.210671426899E+02 energy without entropy= -0.204843375382E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7834716E-05 (-0.3942420E-04)
number of electron 64.0000014 magnetization
augmentation part -0.5513809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3133
1.9052 0.9672 0.5370 0.2519 0.1507 0.1507 0.1132 0.0278 0.0195 0.0172
0.0179 0.0802 0.0722 0.0753
free energy = -0.210671505246E+02 energy without entropy= -0.204833751501E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 16) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) : 0.1818301E-04 (-0.1843153E-04)
number of electron 64.0000014 magnetization
augmentation part -0.5515956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3200
2.0521 0.9106 0.6188 0.3139 0.1935 0.1650 0.1239 0.1134 0.0278 0.0195
0.0172 0.0179 0.0800 0.0719 0.0748
free energy = -0.210671323416E+02 energy without entropy= -0.204836691397E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 17) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1015191E-04 (-0.1243179E-04)
number of electron 64.0000014 magnetization
augmentation part -0.5514782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3397
2.2210 0.8367 0.8367 0.4660 0.2331 0.1625 0.1469 0.0278 0.0195 0.0172
0.0179 0.1193 0.1041 0.0803 0.0719 0.0739
free energy = -0.210671424935E+02 energy without entropy= -0.204837128355E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 18) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) : 0.9646192E-06 (-0.4353847E-05)
number of electron 64.0000014 magnetization
augmentation part -0.5514782 magnetization
free energy = -0.210671415289E+02 energy without entropy= -0.204838745220E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8017 2 -74.0098 3 -73.9855 4 -96.2088 5 -95.6682
6 -96.1020 7 -96.1071 8 -96.3253 9 -95.7255 10 -78.8797
11 -40.8395 12 -40.5255 13 -41.0730 14 -40.6017 15 -40.2502
16 -40.4742 17 -40.6030 18 -40.7073 19 -40.7309 20 -40.5977
21 -40.6873 22 -40.6196 23 -40.6392 24 -40.6673 25 -40.5124
26 -40.2940 27 -40.6478 28 -40.3647 29 -40.1356
E-fermi : -4.7865 XC(G=0): -3.4223 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6329 2.00000
2 -16.2718 2.00000
3 -16.2641 2.00000
4 -16.2177 2.00000
5 -12.5776 2.00000
6 -12.4351 2.00000
7 -11.7270 2.00000
8 -11.7233 2.00000
9 -11.6561 2.00000
10 -11.5994 2.00000
11 -7.2328 2.00000
12 -7.0645 2.00000
13 -5.2969 2.00183
14 -5.2312 2.00727
15 -5.1950 2.01389
16 -5.0908 2.05335
17 -5.0704 2.06207
18 -5.0446 2.06969
19 -5.0310 2.07091
20 -5.0134 2.06810
21 -4.9451 1.97655
22 -4.9376 1.95553
23 -4.9228 1.90675
24 -4.8882 1.74977
25 -4.8802 1.70501
26 -4.8662 1.61916
27 -4.8595 1.57479
28 -4.8515 1.51957
29 -4.8188 1.26967
30 -4.8123 1.21637
31 -4.8060 1.16467
32 -4.7973 1.09156
33 -4.7832 0.97255
34 -4.7638 0.80933
35 -4.7607 0.78408
36 -4.7496 0.69362
37 -4.7232 0.49344
38 -4.7097 0.40035
39 -4.6972 0.32159
40 -4.6914 0.28718
41 -4.6693 0.17298
42 -4.6587 0.12646
43 -4.6509 0.09605
44 -4.6349 0.04311
45 -4.6163 -0.00387
46 -4.6023 -0.02974
47 -4.5740 -0.06093
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6328 2.00000
2 -16.2718 2.00000
3 -16.2641 2.00000
4 -16.2176 2.00000
5 -12.5776 2.00000
6 -12.4351 2.00000
7 -11.7269 2.00000
8 -11.7233 2.00000
9 -11.6561 2.00000
10 -11.5995 2.00000
11 -7.2327 2.00000
12 -7.0645 2.00000
13 -5.3127 2.00126
14 -5.2493 2.00511
15 -5.1449 2.02948
16 -5.1296 2.03575
17 -5.0827 2.05698
18 -5.0467 2.06931
19 -5.0327 2.07090
20 -4.9639 2.01824
21 -4.9462 1.97952
22 -4.9301 1.93225
23 -4.9191 1.89274
24 -4.8998 1.80905
25 -4.8721 1.65611
26 -4.8692 1.63830
27 -4.8487 1.49977
28 -4.8347 1.39520
29 -4.8243 1.31348
30 -4.8070 1.17310
31 -4.8009 1.12210
32 -4.7894 1.02482
33 -4.7775 0.92383
34 -4.7602 0.78016
35 -4.7556 0.74231
36 -4.7449 0.65660
37 -4.7343 0.57503
38 -4.7262 0.51469
39 -4.7119 0.41479
40 -4.6993 0.33425
41 -4.6766 0.20804
42 -4.6667 0.16089
43 -4.6329 0.03728
44 -4.6284 0.02484
45 -4.6117 -0.01320
46 -4.5991 -0.03462
47 -4.5867 -0.04997
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6328 2.00000
2 -16.2718 2.00000
3 -16.2641 2.00000
4 -16.2176 2.00000
5 -12.5776 2.00000
6 -12.4351 2.00000
7 -11.7270 2.00000
8 -11.7233 2.00000
9 -11.6561 2.00000
10 -11.5994 2.00000
11 -7.2328 2.00000
12 -7.0644 2.00000
13 -5.2918 2.00205
14 -5.2180 2.00930
15 -5.1704 2.02056
16 -5.1631 2.02288
17 -5.0835 2.05664
18 -5.0517 2.06817
19 -5.0247 2.07055
20 -4.9820 2.04530
21 -4.9544 1.99898
22 -4.9361 1.95120
23 -4.9015 1.81713
24 -4.8884 1.75076
25 -4.8826 1.71866
26 -4.8670 1.62382
27 -4.8553 1.54565
28 -4.8365 1.40866
29 -4.8300 1.35869
30 -4.8104 1.20076
31 -4.7985 1.10150
32 -4.7900 1.03018
33 -4.7781 0.92934
34 -4.7652 0.82096
35 -4.7488 0.68724
36 -4.7308 0.54859
37 -4.7280 0.52766
38 -4.7252 0.50766
39 -4.7113 0.41101
40 -4.6860 0.25738
41 -4.6781 0.21576
42 -4.6642 0.14989
43 -4.6363 0.04734
44 -4.6315 0.03335
45 -4.6224 0.00976
46 -4.6186 0.00118
47 -4.5666 -0.06522
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6327 2.00000
2 -16.2718 2.00000
3 -16.2641 2.00000
4 -16.2176 2.00000
5 -12.5776 2.00000
6 -12.4350 2.00000
7 -11.7269 2.00000
8 -11.7232 2.00000
9 -11.6561 2.00000
10 -11.5995 2.00000
11 -7.2327 2.00000
12 -7.0644 2.00000
13 -5.3002 2.00169
14 -5.2457 2.00548
15 -5.1828 2.01695
16 -5.1355 2.03326
17 -5.0696 2.06236
18 -5.0455 2.06953
19 -5.0172 2.06921
20 -4.9902 2.05393
21 -4.9490 1.98638
22 -4.9284 1.92637
23 -4.9023 1.82098
24 -4.8828 1.71953
25 -4.8685 1.63346
26 -4.8585 1.56786
27 -4.8477 1.49252
28 -4.8261 1.32832
29 -4.8190 1.27087
30 -4.8091 1.18987
31 -4.8039 1.14661
32 -4.7846 0.98431
33 -4.7817 0.95991
34 -4.7692 0.85415
35 -4.7658 0.82595
36 -4.7415 0.62985
37 -4.7375 0.59878
38 -4.7208 0.47604
39 -4.7122 0.41691
40 -4.7070 0.38288
41 -4.6799 0.22486
42 -4.6598 0.13097
43 -4.6441 0.07212
44 -4.6356 0.04522
45 -4.6296 0.02811
46 -4.5891 -0.04743
47 -4.5719 -0.06229
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.002 0.001 -10.179 0.004 0.002
0.000 0.000 0.002 -7.342 -0.001 0.004 -10.180 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.466 0.005 0.003
0.000 0.000 0.004 -10.180 -0.001 0.005 -13.469 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.463
total augmentation occupancy for first ion, spin component: 1
2.701 -0.324 -0.012 -0.011 0.017 0.001 0.001 -0.003
-0.324 0.041 0.009 0.008 -0.012 -0.000 -0.000 0.000
-0.012 0.009 1.013 0.025 0.015 -0.001 -0.001 -0.000
-0.011 0.008 0.025 1.002 -0.008 -0.001 -0.001 0.001
0.017 -0.012 0.015 -0.008 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.85890 -186.85935 -342.49278 -37.63776 -12.84338 2.60295
Hartree 327.47995 390.99129 261.40202 -26.79731 -11.95149 11.57240
E(xc) -193.35482 -193.25804 -193.38363 0.01705 -0.06839 -0.01971
Local -721.35344 -837.06127 -541.30918 68.34750 25.56000 -5.69600
n-local 173.37478 167.92057 163.88851 -1.67753 0.05720 -3.94802
augment -34.78437 -33.56518 -32.43044 0.36038 0.03214 1.03356
Kinetic 668.32443 668.47621 664.98299 -2.95456 0.52098 -5.18870
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7030653 -17.8864856 -13.8732234 -0.3422407 1.3070637 0.3564844
in kB -11.6477293 -13.2672786 -10.2904463 -0.2538566 0.9695129 0.2644219
external PRESSURE = -11.7351514 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.119E+02 -.227E+00 -.436E+01 -.121E+02 0.419E+00 0.447E+01 0.170E+00 -.184E+00 -.118E+00 -.582E-02 -.126E-01 -.228E-02
0.994E+01 -.137E+01 -.365E+01 -.101E+02 0.143E+01 0.342E+01 0.147E+00 -.189E-01 0.332E+00 -.739E-02 0.179E-01 -.563E-02
-.287E+02 -.859E+01 -.857E+00 0.286E+02 0.891E+01 0.735E+00 0.546E-01 -.350E+00 0.132E+00 -.727E-03 0.125E-02 -.343E-02
0.152E+01 0.550E+01 0.288E+01 -.173E+01 -.536E+01 -.268E+01 0.210E+00 -.139E+00 -.242E+00 0.540E-02 -.261E-02 0.165E-02
0.546E+01 0.169E+02 -.702E+01 -.816E+01 -.186E+02 0.871E+01 0.265E+01 0.172E+01 -.170E+01 0.556E-02 -.866E-02 -.336E-02
-.680E+01 -.178E+01 -.465E+01 0.690E+01 0.175E+01 0.447E+01 -.254E-01 0.565E-01 0.208E+00 -.425E-02 -.115E-01 -.120E-02
-.685E+01 0.384E+01 0.231E+01 0.703E+01 -.413E+01 -.212E+01 -.210E+00 0.341E+00 -.259E+00 0.700E-03 -.123E-02 0.380E-02
0.763E+00 0.385E+01 0.393E+00 -.714E+00 -.380E+01 -.390E+00 -.342E-01 -.728E-01 -.951E-03 -.163E-02 -.400E-02 -.878E-03
0.308E+02 -.169E+02 0.375E+01 -.333E+02 0.186E+02 -.274E+01 0.257E+01 -.181E+01 -.999E+00 -.435E-02 0.905E-02 -.112E-02
0.225E+01 0.624E+01 0.325E+01 -.194E+01 -.598E+01 -.295E+01 -.301E+00 -.270E+00 -.326E+00 -.198E-02 0.164E-01 -.102E-02
-.769E+01 0.656E+01 0.668E+01 0.100E+02 -.857E+01 -.723E+01 -.227E+01 0.199E+01 0.526E+00 -.215E-02 0.486E-02 -.214E-03
-.301E+01 -.113E+01 0.160E+01 0.297E+01 0.114E+01 -.160E+01 -.191E-01 0.266E-01 -.198E-01 -.596E-03 0.307E-02 -.160E-03
-.189E+02 -.343E+01 0.598E+01 0.214E+02 0.460E+01 -.692E+01 -.255E+01 -.114E+01 0.908E+00 0.174E-02 -.238E-02 -.803E-03
0.138E+01 0.240E+00 -.129E+01 -.131E+01 -.320E+00 0.132E+01 -.195E-01 0.518E-02 -.194E-01 -.714E-03 -.404E-02 0.569E-04
-.160E+01 -.168E+01 0.163E+01 0.153E+01 0.177E+01 -.165E+01 0.559E-02 0.404E-01 0.597E-01 -.338E-03 0.424E-02 0.139E-02
-.457E+01 -.443E+01 0.100E+01 0.455E+01 0.435E+01 -.102E+01 -.235E-01 0.105E+00 -.259E-01 -.872E-03 0.292E-02 -.185E-02
-.222E+01 -.137E+01 -.302E+01 0.224E+01 0.138E+01 0.300E+01 0.164E-02 0.582E-02 0.370E-01 -.143E-02 0.163E-02 -.149E-03
0.181E+01 -.679E+00 -.197E+01 -.180E+01 0.631E+00 0.197E+01 -.200E-01 0.268E-01 -.526E-02 0.100E-02 0.134E-02 0.248E-03
0.581E+01 0.537E+00 0.141E+00 -.582E+01 -.588E+00 -.127E+00 -.162E-01 0.221E-01 -.221E-01 0.416E-03 0.229E-02 0.486E-03
0.259E+01 0.393E-01 -.201E+01 -.261E+01 -.570E-01 0.196E+01 -.160E-01 -.272E-01 0.584E-02 -.155E-02 0.343E-04 -.151E-02
-.113E+01 -.607E+00 0.465E+00 0.113E+01 0.671E+00 -.478E+00 -.449E-02 -.286E-01 0.295E-02 0.180E-02 0.115E-02 0.119E-02
0.153E+01 -.203E+00 0.109E+01 -.154E+01 0.166E+00 -.110E+01 0.880E-02 0.987E-03 -.720E-02 0.257E-03 -.131E-02 0.134E-02
0.132E+01 -.148E+01 -.276E+01 -.138E+01 0.146E+01 0.272E+01 0.297E-01 0.360E-01 0.157E-01 0.534E-03 -.331E-02 0.206E-03
0.258E+01 0.425E+00 -.219E+01 -.252E+01 -.401E+00 0.213E+01 -.280E-01 -.341E-01 0.632E-02 -.350E-03 0.186E-02 -.206E-02
0.459E+01 -.147E+00 0.907E+00 -.454E+01 0.674E-01 -.821E+00 0.975E-02 0.333E-01 -.438E-01 0.207E-02 0.100E-02 -.131E-02
-.144E+01 0.431E+00 -.933E+00 0.152E+01 -.506E+00 0.101E+01 0.949E-02 0.830E-01 0.161E-01 0.133E-02 0.410E-02 0.363E-03
-.165E+01 -.165E+01 -.252E+01 0.160E+01 0.168E+01 0.250E+01 -.225E-01 -.488E-01 0.327E-01 0.118E-02 0.758E-03 0.763E-03
0.445E+01 -.826E+00 0.331E+01 -.443E+01 0.883E+00 -.331E+01 0.216E-01 -.336E-01 0.287E-01 0.141E-02 -.364E-02 0.171E-02
-.447E+01 0.161E+01 0.333E+01 0.449E+01 -.160E+01 -.328E+01 -.362E-01 -.417E-01 0.976E-02 -.169E-02 -.352E-02 -.621E-03
-----------------------------------------------------------------------------------------------
-.278E+00 -.328E+00 0.148E+01 -.222E-13 -.600E-14 0.311E-14 0.292E+00 0.286E+00 -.147E+01 -.125E-01 0.150E-01 -.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.42410 12.42465 6.08674 0.010524 -0.003631 -0.004211
14.49171 7.05260 9.73890 0.011796 0.058065 0.097746
6.75702 5.36910 5.12241 -0.018614 -0.020433 0.007413
1.94796 3.40245 11.60563 0.005248 -0.003462 -0.037020
4.40378 1.07077 5.33011 -0.053248 -0.037841 -0.007958
7.57639 2.84193 10.52076 0.065442 0.010009 0.025081
4.83700 -0.91740 11.92377 -0.038038 0.043129 -0.066886
10.06209 0.17535 6.69339 0.012780 -0.023873 0.001428
0.00811 8.50894 3.75957 0.032595 -0.033247 0.007443
2.86073 5.43084 4.27855 0.004190 0.012517 -0.025962
1.14572 7.51675 3.47478 0.048802 -0.021722 -0.019128
8.09510 7.84319 1.74148 -0.052999 0.043093 -0.018259
5.74664 1.65730 4.85757 -0.014549 0.030532 -0.030027
11.86678 12.43689 11.55543 0.047597 -0.077642 0.004331
1.80168 8.30228 0.28916 -0.064694 0.135642 0.034373
4.62972 8.70899 4.05424 -0.043460 0.030729 -0.048187
3.67404 7.40235 8.30042 0.016628 0.020204 0.021891
10.48677 8.95641 10.58210 -0.003738 -0.018905 -0.003991
14.27905 4.33617 5.37127 -0.016948 -0.025986 -0.007581
13.18240 2.78540 8.67917 -0.043958 -0.043900 -0.045651
10.58330 5.01463 6.12006 -0.009221 0.037315 -0.009105
11.87753 3.26213 2.34636 -0.001511 -0.036393 -0.016861
-0.08493 11.00548 9.85991 -0.032564 0.005835 -0.029222
11.28480 5.20733 10.88578 0.033088 -0.007746 -0.054093
12.27343 8.21257 6.90428 0.056814 -0.044218 0.040164
6.80366 9.73660 8.17046 0.092320 0.013008 0.088553
7.84270 6.72406 8.93968 -0.070796 -0.020781 0.007763
12.60175 -0.78913 3.02762 0.044101 0.019970 0.029270
8.02034 1.81025 3.05735 -0.017589 -0.040269 0.058684
-----------------------------------------------------------------------------------
total drift: 0.001955 -0.027160 -0.000498
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.0671415289 eV
energy without entropy= -20.4838745220 energy(sigma->0) = -20.87271919
d Force =-0.1933815E-01[-0.171E-01,-0.216E-01] d Energy =-0.1934631E-01 0.816E-05
d Force = 0.7338379E-01[ 0.589E-01, 0.879E-01] d Ewald = 0.7337838E-01 0.542E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.671E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 158.5765
eigenvalue spectrum of G is608.5916608.5916552.0892167.4637101.5027 77.0541 77.0541 50.9715 27.3614 27.3614
9.8894 9.8894 20.6116 20.6116 19.6038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1696376E-01 (-0.2377316E+00)
number of electron 64.0000013 magnetization
augmentation part -0.5555869 magnetization
free energy = -0.210501787356E+02 energy without entropy= -0.204669674297E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.1013285E+00 (-0.2827135E-01)
number of electron 64.0000020 magnetization
augmentation part -0.4100145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0228
0.0228
free energy = -0.211515072212E+02 energy without entropy= -0.206642200708E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) : 0.1057716E+00 (-0.2077302E-01)
number of electron 64.0000013 magnetization
augmentation part -0.5090311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0496
0.0784 0.0208
free energy = -0.210457356470E+02 energy without entropy= -0.204751532744E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1351918E-01 (-0.3670037E-02)
number of electron 64.0000013 magnetization
augmentation part -0.6344459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0816
0.1977 0.0271 0.0198
free energy = -0.210592548235E+02 energy without entropy= -0.204602202538E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3763762E-02 (-0.3047175E-02)
number of electron 64.0000013 magnetization
augmentation part -0.5434979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0866
0.2625 0.0396 0.0197 0.0247
free energy = -0.210554910615E+02 energy without entropy= -0.204801601276E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.2570987E-02 (-0.2690699E-02)
number of electron 64.0000012 magnetization
augmentation part -0.5389980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1344
0.5075 0.0977 0.0283 0.0205 0.0180
free energy = -0.210580620481E+02 energy without entropy= -0.204766493664E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 7) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) : 0.3217626E-02 (-0.1816577E-02)
number of electron 64.0000013 magnetization
augmentation part -0.5618076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1359
0.5754 0.1135 0.0604 0.0281 0.0204 0.0179
free energy = -0.210548444221E+02 energy without entropy= -0.204686996233E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 8) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3134807E-02 (-0.1278207E-02)
number of electron 64.0000014 magnetization
augmentation part -0.5354569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1337
0.6265 0.1451 0.0802 0.0282 0.0204 0.0183 0.0171
free energy = -0.210579792294E+02 energy without entropy= -0.204884865798E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 9) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.4631819E-02 (-0.9269975E-03)
number of electron 64.0000012 magnetization
augmentation part -0.5515044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1394
0.5881 0.2500 0.1165 0.0770 0.0281 0.0204 0.0181 0.0172
free energy = -0.210533474108E+02 energy without entropy= -0.204708379210E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1214739E-02 (-0.2042709E-03)
number of electron 64.0000013 magnetization
augmentation part -0.5499553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1748
0.5882 0.5882 0.1362 0.1019 0.0748 0.0281 0.0204 0.0181 0.0172
free energy = -0.210545621495E+02 energy without entropy= -0.204739150748E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2951382E-04 (-0.1118246E-03)
number of electron 64.0000013 magnetization
augmentation part -0.5514566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2129
0.7897 0.7897 0.1770 0.1236 0.0921 0.0733 0.0281 0.0204 0.0181 0.0172
free energy = -0.210545916633E+02 energy without entropy= -0.204717868973E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.7801804E-04 (-0.6733417E-04)
number of electron 64.0000013 magnetization
augmentation part -0.5501083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2627
1.0545 1.0545 0.2819 0.1447 0.1118 0.0854 0.0731 0.0281 0.0204 0.0181
0.0172
free energy = -0.210545136453E+02 energy without entropy= -0.204725519356E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1796743E-04 (-0.4349818E-04)
number of electron 64.0000013 magnetization
augmentation part -0.5498200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2996
1.4555 1.1542 0.3620 0.1646 0.1219 0.0993 0.0805 0.0727 0.0281 0.0204
0.0181 0.0172
free energy = -0.210545316127E+02 energy without entropy= -0.204733117918E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 14) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) : 0.3180760E-04 (-0.2407077E-04)
number of electron 64.0000013 magnetization
augmentation part -0.5508139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3125
1.8728 1.0093 0.3809 0.2097 0.1403 0.1188 0.0956 0.0790 0.0726 0.0281
0.0204 0.0181 0.0172
free energy = -0.210544998051E+02 energy without entropy= -0.204724550678E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 15) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1024188E-05 (-0.1322459E-04)
number of electron 64.0000013 magnetization
augmentation part -0.5505272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3122
1.9981 0.9771 0.3374 0.3374 0.1442 0.1442 0.1058 0.0919 0.0780 0.0724
0.0281 0.0204 0.0181 0.0172
free energy = -0.210545008293E+02 energy without entropy= -0.204729782795E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 16) ---------------------------------------
eigenvalue-minimisations : 361
total energy-change (2. order) :-0.4744161E-06 (-0.8477213E-05)
number of electron 64.0000013 magnetization
augmentation part -0.5505272 magnetization
free energy = -0.210545013037E+02 energy without entropy= -0.204719610694E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8042 2 -74.0089 3 -73.9873 4 -96.2111 5 -95.6704
6 -96.1011 7 -96.1073 8 -96.3268 9 -95.7292 10 -78.8798
11 -40.8441 12 -40.5269 13 -41.0703 14 -40.6017 15 -40.2519
16 -40.4757 17 -40.6066 18 -40.7076 19 -40.7303 20 -40.6004
21 -40.6896 22 -40.6189 23 -40.6416 24 -40.6694 25 -40.5123
26 -40.2895 27 -40.6409 28 -40.3671 29 -40.1380
E-fermi : -4.7874 XC(G=0): -3.4225 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6332 2.00000
2 -16.2722 2.00000
3 -16.2651 2.00000
4 -16.2187 2.00000
5 -12.5762 2.00000
6 -12.4402 2.00000
7 -11.7282 2.00000
8 -11.7241 2.00000
9 -11.6564 2.00000
10 -11.5991 2.00000
11 -7.2333 2.00000
12 -7.0682 2.00000
13 -5.2956 2.00192
14 -5.2293 2.00767
15 -5.1925 2.01470
16 -5.0910 2.05366
17 -5.0715 2.06199
18 -5.0447 2.06983
19 -5.0315 2.07091
20 -5.0136 2.06787
21 -4.9454 1.97490
22 -4.9384 1.95541
23 -4.9239 1.90742
24 -4.8893 1.75080
25 -4.8805 1.70132
26 -4.8675 1.62136
27 -4.8609 1.57798
28 -4.8530 1.52379
29 -4.8202 1.27406
30 -4.8135 1.21904
31 -4.8068 1.16359
32 -4.7986 1.09467
33 -4.7841 0.97279
34 -4.7645 0.80775
35 -4.7620 0.78718
36 -4.7499 0.68918
37 -4.7239 0.49190
38 -4.7104 0.39890
39 -4.6981 0.32188
40 -4.6919 0.28523
41 -4.6706 0.17480
42 -4.6587 0.12309
43 -4.6524 0.09853
44 -4.6353 0.04156
45 -4.6175 -0.00315
46 -4.6029 -0.03017
47 -4.5737 -0.06166
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6331 2.00000
2 -16.2722 2.00000
3 -16.2651 2.00000
4 -16.2187 2.00000
5 -12.5762 2.00000
6 -12.4401 2.00000
7 -11.7282 2.00000
8 -11.7241 2.00000
9 -11.6564 2.00000
10 -11.5992 2.00000
11 -7.2332 2.00000
12 -7.0681 2.00000
13 -5.3103 2.00137
14 -5.2474 2.00539
15 -5.1462 2.02930
16 -5.1284 2.03665
17 -5.0825 2.05745
18 -5.0474 2.06933
19 -5.0329 2.07091
20 -4.9656 2.01964
21 -4.9470 1.97905
22 -4.9308 1.93144
23 -4.9191 1.88929
24 -4.9008 1.80967
25 -4.8724 1.65232
26 -4.8702 1.63880
27 -4.8496 1.49928
28 -4.8348 1.38960
29 -4.8254 1.31519
30 -4.8083 1.17585
31 -4.8031 1.13245
32 -4.7902 1.02410
33 -4.7786 0.92575
34 -4.7615 0.78339
35 -4.7562 0.73942
36 -4.7456 0.65523
37 -4.7340 0.56560
38 -4.7268 0.51244
39 -4.7123 0.41149
40 -4.6998 0.33205
41 -4.6773 0.20721
42 -4.6673 0.15967
43 -4.6336 0.03663
44 -4.6300 0.02672
45 -4.6125 -0.01334
46 -4.6001 -0.03438
47 -4.5889 -0.04861
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6331 2.00000
2 -16.2722 2.00000
3 -16.2651 2.00000
4 -16.2187 2.00000
5 -12.5762 2.00000
6 -12.4401 2.00000
7 -11.7283 2.00000
8 -11.7241 2.00000
9 -11.6564 2.00000
10 -11.5991 2.00000
11 -7.2333 2.00000
12 -7.0681 2.00000
13 -5.2900 2.00218
14 -5.2160 2.00980
15 -5.1695 2.02111
16 -5.1626 2.02335
17 -5.0848 2.05646
18 -5.0519 2.06834
19 -5.0244 2.07041
20 -4.9820 2.04418
21 -4.9553 1.99903
22 -4.9364 1.94926
23 -4.9029 1.81945
24 -4.8894 1.75140
25 -4.8828 1.71465
26 -4.8675 1.62158
27 -4.8563 1.54681
28 -4.8374 1.40941
29 -4.8315 1.36342
30 -4.8123 1.20901
31 -4.7995 1.10233
32 -4.7910 1.03070
33 -4.7797 0.93495
34 -4.7658 0.81879
35 -4.7495 0.68606
36 -4.7319 0.55016
37 -4.7287 0.52634
38 -4.7255 0.50330
39 -4.7119 0.40926
40 -4.6874 0.26015
41 -4.6795 0.21811
42 -4.6654 0.15142
43 -4.6375 0.04803
44 -4.6320 0.03227
45 -4.6237 0.01085
46 -4.6191 0.00025
47 -4.5662 -0.06580
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6330 2.00000
2 -16.2722 2.00000
3 -16.2651 2.00000
4 -16.2187 2.00000
5 -12.5762 2.00000
6 -12.4401 2.00000
7 -11.7282 2.00000
8 -11.7241 2.00000
9 -11.6564 2.00000
10 -11.5992 2.00000
11 -7.2333 2.00000
12 -7.0681 2.00000
13 -5.2968 2.00187
14 -5.2459 2.00556
15 -5.1820 2.01741
16 -5.1359 2.03344
17 -5.0701 2.06252
18 -5.0459 2.06963
19 -5.0164 2.06874
20 -4.9912 2.05400
21 -4.9501 1.98703
22 -4.9291 1.92578
23 -4.9031 1.82049
24 -4.8826 1.71375
25 -4.8690 1.63115
26 -4.8596 1.56937
27 -4.8485 1.49137
28 -4.8276 1.33298
29 -4.8196 1.26897
30 -4.8101 1.19106
31 -4.8048 1.14719
32 -4.7857 0.98632
33 -4.7830 0.96305
34 -4.7701 0.85426
35 -4.7660 0.82074
36 -4.7415 0.62331
37 -4.7386 0.60075
38 -4.7208 0.46953
39 -4.7134 0.41887
40 -4.7082 0.38471
41 -4.6800 0.22074
42 -4.6612 0.13338
43 -4.6457 0.07452
44 -4.6359 0.04333
45 -4.6307 0.02876
46 -4.5907 -0.04665
47 -4.5732 -0.06203
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.341 0.002 0.001 -10.179 0.004 0.002
0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003
0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464
total augmentation occupancy for first ion, spin component: 1
2.699 -0.323 -0.012 -0.010 0.017 0.001 0.001 -0.003
-0.323 0.041 0.009 0.007 -0.012 -0.000 -0.000 0.000
-0.012 0.009 1.014 0.025 0.015 -0.001 -0.001 -0.000
-0.010 0.007 0.025 1.002 -0.008 -0.001 -0.001 0.001
0.017 -0.012 0.015 -0.008 1.028 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -241.05609 -187.51781 -342.10469 -37.81809 -12.85450 2.42542
Hartree 327.14664 390.37921 261.62452 -26.91498 -11.95099 11.36257
E(xc) -193.35632 -193.25825 -193.38393 0.01799 -0.06909 -0.01929
Local -720.88615 -835.87747 -541.97464 68.64526 25.57606 -5.26898
n-local 173.46945 168.01511 164.00790 -1.68520 0.04696 -3.97258
augment -34.79542 -33.57572 -32.45029 0.36128 0.03521 1.03872
Kinetic 668.30020 668.43478 664.84507 -2.96791 0.54589 -5.20655
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7084032 -17.9308604 -13.9667655 -0.3616419 1.3295387 0.3593196
in kB -11.6516887 -13.3001935 -10.3598310 -0.2682474 0.9861837 0.2665249
external PRESSURE = -11.7705711 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.118E+02 -.306E+00 -.429E+01 -.119E+02 0.495E+00 0.441E+01 0.158E+00 -.199E+00 -.886E-01 -.483E-02 0.162E-02 -.210E-01
0.993E+01 -.143E+01 -.369E+01 -.101E+02 0.150E+01 0.345E+01 0.161E+00 -.315E-01 0.344E+00 -.249E-01 0.170E-01 -.353E-02
-.286E+02 -.860E+01 -.812E+00 0.285E+02 0.893E+01 0.688E+00 0.615E-01 -.352E+00 0.131E+00 0.423E-02 0.527E-02 -.150E-02
0.155E+01 0.554E+01 0.293E+01 -.176E+01 -.542E+01 -.274E+01 0.209E+00 -.125E+00 -.231E+00 -.454E-02 0.295E-02 0.750E-02
0.562E+01 0.168E+02 -.708E+01 -.834E+01 -.186E+02 0.877E+01 0.268E+01 0.170E+01 -.170E+01 0.216E-02 -.116E-02 -.307E-02
-.681E+01 -.184E+01 -.468E+01 0.689E+01 0.178E+01 0.449E+01 -.256E-01 0.606E-01 0.207E+00 0.158E-01 0.412E-02 0.235E-02
-.682E+01 0.390E+01 0.241E+01 0.697E+01 -.420E+01 -.224E+01 -.197E+00 0.357E+00 -.235E+00 0.186E-01 -.118E-01 0.550E-02
0.727E+00 0.387E+01 0.389E+00 -.673E+00 -.381E+01 -.403E+00 -.450E-01 -.879E-01 0.250E-01 -.228E-03 0.168E-02 -.263E-02
0.307E+02 -.169E+02 0.387E+01 -.332E+02 0.187E+02 -.287E+01 0.256E+01 -.183E+01 -.981E+00 -.313E-02 -.105E-02 0.178E-02
0.227E+01 0.623E+01 0.319E+01 -.197E+01 -.595E+01 -.290E+01 -.305E+00 -.279E+00 -.332E+00 -.213E-02 0.109E-01 0.981E-02
-.769E+01 0.661E+01 0.662E+01 0.100E+02 -.863E+01 -.716E+01 -.227E+01 0.199E+01 0.518E+00 -.294E-04 0.394E-03 0.175E-02
-.302E+01 -.112E+01 0.161E+01 0.298E+01 0.113E+01 -.161E+01 -.192E-01 0.267E-01 -.199E-01 0.145E-02 0.818E-03 -.164E-02
-.188E+02 -.343E+01 0.598E+01 0.214E+02 0.458E+01 -.691E+01 -.255E+01 -.113E+01 0.909E+00 0.375E-02 0.618E-03 -.197E-02
0.135E+01 0.263E+00 -.133E+01 -.128E+01 -.344E+00 0.135E+01 -.202E-01 0.562E-02 -.196E-01 -.336E-02 0.470E-03 0.262E-02
-.160E+01 -.170E+01 0.164E+01 0.153E+01 0.179E+01 -.166E+01 0.549E-02 0.401E-01 0.592E-01 -.181E-02 0.259E-02 0.305E-02
-.454E+01 -.439E+01 0.980E+00 0.452E+01 0.432E+01 -.100E+01 -.234E-01 0.106E+00 -.265E-01 0.106E-02 -.125E-02 -.893E-03
-.222E+01 -.138E+01 -.302E+01 0.224E+01 0.140E+01 0.301E+01 0.182E-02 0.587E-02 0.369E-01 0.272E-02 0.535E-03 -.215E-02
0.179E+01 -.655E+00 -.197E+01 -.177E+01 0.612E+00 0.197E+01 -.202E-01 0.275E-01 -.530E-02 -.265E-02 -.126E-02 0.135E-02
0.581E+01 0.573E+00 0.146E+00 -.581E+01 -.618E+00 -.130E+00 -.162E-01 0.228E-01 -.227E-01 -.207E-02 -.958E-03 -.289E-02
0.257E+01 0.231E-01 -.201E+01 -.260E+01 -.442E-01 0.196E+01 -.166E-01 -.274E-01 0.600E-02 -.498E-02 -.149E-03 -.218E-02
-.114E+01 -.603E+00 0.467E+00 0.114E+01 0.669E+00 -.478E+00 -.433E-02 -.285E-01 0.285E-02 0.300E-03 -.205E-03 -.126E-02
0.151E+01 -.193E+00 0.107E+01 -.152E+01 0.156E+00 -.108E+01 0.876E-02 0.942E-03 -.781E-02 -.250E-02 -.230E-03 0.616E-03
0.131E+01 -.140E+01 -.285E+01 -.136E+01 0.138E+01 0.280E+01 0.300E-01 0.363E-01 0.144E-01 -.420E-02 -.308E-02 0.251E-03
0.257E+01 0.394E+00 -.219E+01 -.250E+01 -.372E+00 0.213E+01 -.277E-01 -.342E-01 0.626E-02 -.300E-02 0.766E-03 0.228E-02
0.456E+01 -.132E+00 0.880E+00 -.452E+01 0.570E-01 -.799E+00 0.933E-02 0.336E-01 -.442E-01 -.623E-03 -.567E-03 -.119E-03
-.142E+01 0.469E+00 -.967E+00 0.150E+01 -.527E+00 0.103E+01 0.102E-01 0.845E-01 0.147E-01 0.380E-02 -.361E-02 0.219E-02
-.165E+01 -.170E+01 -.253E+01 0.160E+01 0.171E+01 0.250E+01 -.226E-01 -.506E-01 0.329E-01 0.158E-02 0.184E-02 0.196E-02
0.443E+01 -.838E+00 0.331E+01 -.441E+01 0.888E+00 -.331E+01 0.220E-01 -.337E-01 0.284E-01 -.117E-02 0.181E-02 -.727E-03
-.449E+01 0.160E+01 0.333E+01 0.450E+01 -.160E+01 -.328E+01 -.367E-01 -.419E-01 0.952E-02 0.412E-02 -.653E-03 -.943E-03
-----------------------------------------------------------------------------------------------
-.321E+00 -.294E+00 0.137E+01 0.355E-14 0.184E-13 -.622E-14 0.327E+00 0.247E+00 -.137E+01 -.665E-02 0.274E-01 -.351E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.41546 12.41861 6.09753 0.004783 -0.007972 0.008433
14.49499 7.04065 9.73146 0.017081 0.052791 0.100964
6.76263 5.37043 5.11905 -0.014992 -0.021493 0.006205
1.95178 3.40193 11.61533 0.002528 0.000378 -0.028535
4.40854 1.06936 5.33300 -0.038532 -0.033204 -0.016278
7.56421 2.84007 10.51211 0.066236 0.010207 0.024801
4.85185 -0.91759 11.94766 -0.032158 0.051527 -0.063162
10.06041 0.17932 6.70615 0.008666 -0.030739 0.008128
0.00394 8.51082 3.75599 0.025924 -0.032860 0.011672
2.86187 5.43006 4.27766 0.002087 0.010237 -0.027202
1.14054 7.51669 3.47564 0.052084 -0.024314 -0.020130
8.10033 7.84023 1.74187 -0.053268 0.043603 -0.018773
5.75229 1.65519 4.85954 -0.023284 0.023445 -0.024226
11.85995 12.44748 11.55031 0.045220 -0.074673 0.002666
1.81111 8.29092 0.28283 -0.065560 0.132271 0.033907
4.63237 8.71161 4.05537 -0.042418 0.036732 -0.051268
3.67613 7.40586 8.29557 0.018465 0.020585 0.021187
10.48613 8.96072 10.58360 -0.004758 -0.015984 -0.004458
14.28071 4.34096 5.37017 -0.016228 -0.021716 -0.009960
13.18125 2.78021 8.68811 -0.046625 -0.047930 -0.043070
10.58591 5.01626 6.11845 -0.009427 0.037921 -0.009634
11.87544 3.26617 2.33917 -0.003179 -0.036400 -0.021096
-0.08420 11.01190 9.84573 -0.029078 0.013417 -0.040697
11.28053 5.20210 10.89264 0.033772 -0.010662 -0.051688
12.26462 8.21975 6.90110 0.053497 -0.041627 0.036820
6.79906 9.73986 8.15851 0.093976 0.022970 0.080848
7.84371 6.71357 8.94013 -0.069741 -0.035438 0.009935
12.59562 -0.78816 3.02536 0.045477 0.018707 0.027638
8.02221 1.81390 3.05692 -0.020550 -0.039781 0.056972
-----------------------------------------------------------------------------------
total drift: -0.000874 -0.019414 0.000542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.0545013037 eV
energy without entropy= -20.4719610694 energy(sigma->0) = -20.86032123
d Force =-0.1266824E-01[-0.120E-01,-0.134E-01] d Energy =-0.1264023E-01-0.280E-04
d Force = 0.4675543E+00[ 0.461E+00, 0.474E+00] d Ewald = 0.4675540E+00 0.262E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.658E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 165.5304
eigenvalue spectrum of G is871.0361871.0361217.3574120.4638 81.6064 81.6064 68.7166 35.1679 28.4455 28.4455
10.4881 10.4881 19.1588 19.1588 19.7806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1347763E-01 (-0.5603166E+00)
number of electron 64.0000012 magnetization
augmentation part -0.5546069 magnetization
free energy = -0.210410232018E+02 energy without entropy= -0.204599063984E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) :-0.3036931E+00 (-0.7951566E-01)
number of electron 64.0000017 magnetization
augmentation part -0.4558920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0244
0.0244
free energy = -0.213447162752E+02 energy without entropy= -0.208966209213E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 462
total energy-change (2. order) : 0.3122022E+00 (-0.5797847E-01)
number of electron 64.0000011 magnetization
augmentation part -0.5010771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0368
0.0528 0.0209
free energy = -0.210325140627E+02 energy without entropy= -0.204580510972E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2922229E-01 (-0.1152816E-01)
number of electron 64.0000014 magnetization
augmentation part -0.5688925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0816
0.2022 0.0241 0.0185
free energy = -0.210617363478E+02 energy without entropy= -0.204974923856E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2566851E-02 (-0.9900432E-02)
number of electron 64.0000009 magnetization
augmentation part -0.6946503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0944
0.3061 0.0315 0.0177 0.0223
free energy = -0.210643031986E+02 energy without entropy= -0.204506522989E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.1217829E-01 (-0.7169442E-02)
number of electron 64.0000012 magnetization
augmentation part -0.4972110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1504
0.5726 0.1114 0.0282 0.0221 0.0174
free energy = -0.210521249054E+02 energy without entropy= -0.204905808237E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 7) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2901604E-02 (-0.3474249E-02)
number of electron 64.0000012 magnetization
augmentation part -0.5678044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1396
0.6117 0.1193 0.0174 0.0220 0.0280 0.0395
free energy = -0.210550265094E+02 energy without entropy= -0.204695310410E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 8) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.1363130E-02 (-0.3537420E-02)
number of electron 64.0000012 magnetization
augmentation part -0.5354179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1379
0.6522 0.1430 0.0844 0.0282 0.0220 0.0174 0.0179
free energy = -0.210563896398E+02 energy without entropy= -0.204859641239E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.7022911E-02 (-0.1964260E-02)
number of electron 64.0000012 magnetization
augmentation part -0.5486519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1445
0.6096 0.2587 0.1262 0.0762 0.0281 0.0221 0.0176 0.0176
free energy = -0.210493667286E+02 energy without entropy= -0.204682067750E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1559794E-02 (-0.4006784E-03)
number of electron 64.0000012 magnetization
augmentation part -0.5469203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1733
0.5781 0.5781 0.1406 0.1040 0.0733 0.0282 0.0221 0.0176 0.0176
free energy = -0.210509265224E+02 energy without entropy= -0.204711127553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 11) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.2043654E-04 (-0.2231935E-03)
number of electron 64.0000012 magnetization
augmentation part -0.5495479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2181
0.8024 0.8024 0.1827 0.1376 0.0974 0.0730 0.0282 0.0221 0.0176 0.0176
free energy = -0.210509469589E+02 energy without entropy= -0.204702154284E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5925919E-04 (-0.1298723E-03)
number of electron 64.0000012 magnetization
augmentation part -0.5495779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2673
1.0795 1.0795 0.2677 0.1490 0.1173 0.0889 0.0725 0.0282 0.0221 0.0176
0.0176
free energy = -0.210508876997E+02 energy without entropy= -0.204698361555E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) : 0.8831958E-04 (-0.8017642E-04)
number of electron 64.0000012 magnetization
augmentation part -0.5508233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2896
1.2367 1.2367 0.3354 0.1789 0.1390 0.1040 0.0864 0.0724 0.0282 0.0221
0.0176 0.0176
free energy = -0.210507993801E+02 energy without entropy= -0.204695553473E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 14) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4712254E-05 (-0.3554250E-04)
number of electron 64.0000012 magnetization
augmentation part -0.5508241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3149
1.8049 1.0143 0.4432 0.2316 0.1465 0.1174 0.0962 0.0812 0.0725 0.0282
0.0221 0.0176 0.0176
free energy = -0.210508040924E+02 energy without entropy= -0.204698525983E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) : 0.4036205E-05 (-0.2016763E-04)
number of electron 64.0000012 magnetization
augmentation part -0.5503405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3127
1.9201 0.9852 0.4656 0.2527 0.1602 0.1462 0.1171 0.0927 0.0802 0.0724
0.0282 0.0221 0.0176 0.0176
free energy = -0.210508000562E+02 energy without entropy= -0.204699068670E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 16) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1066746E-06 (-0.1320288E-04)
number of electron 64.0000012 magnetization
augmentation part -0.5517777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3269
2.0548 0.9295 0.4961 0.4961 0.2240 0.1503 0.1225 0.0282 0.0221 0.0176
0.0176 0.1021 0.0912 0.0724 0.0793
free energy = -0.210508001629E+02 energy without entropy= -0.204689645377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 17) ---------------------------------------
eigenvalue-minimisations : 563
total energy-change (2. order) :-0.1375612E-04 (-0.1912055E-04)
number of electron 64.0000012 magnetization
augmentation part -0.5505934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3405
2.1877 0.8606 0.8606 0.4927 0.2314 0.1518 0.1331 0.0282 0.0221 0.0176
0.0176 0.1131 0.0971 0.0848 0.0724 0.0765
free energy = -0.210508139190E+02 energy without entropy= -0.204702180637E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 18) ---------------------------------------
eigenvalue-minimisations : 346
total energy-change (2. order) : 0.2066778E-04 (-0.7268857E-05)
number of electron 64.0000012 magnetization
augmentation part -0.5515414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3350
2.2188 0.8848 0.8848 0.4953 0.2162 0.1695 0.1482 0.1482 0.0282 0.0221
0.0176 0.0176 0.1175 0.0945 0.0840 0.0724 0.0763
free energy = -0.210507932512E+02 energy without entropy= -0.204692978581E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 19) ---------------------------------------
eigenvalue-minimisations : 271
total energy-change (2. order) : 0.1717425E-05 (-0.2476584E-05)
number of electron 64.0000012 magnetization
augmentation part -0.5515414 magnetization
free energy = -0.210507915338E+02 energy without entropy= -0.204693500257E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8023 2 -74.0116 3 -73.9860 4 -96.2077 5 -95.6706
6 -96.0986 7 -96.1064 8 -96.3272 9 -95.7327 10 -78.8793
11 -40.8450 12 -40.5264 13 -41.0692 14 -40.6000 15 -40.2540
16 -40.4781 17 -40.6061 18 -40.7100 19 -40.7251 20 -40.5992
21 -40.6886 22 -40.6174 23 -40.6450 24 -40.6719 25 -40.5162
26 -40.2964 27 -40.6460 28 -40.3570 29 -40.1393
E-fermi : -4.7868 XC(G=0): -3.4225 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6325 2.00000
2 -16.2728 2.00000
3 -16.2643 2.00000
4 -16.2180 2.00000
5 -12.5760 2.00000
6 -12.4417 2.00000
7 -11.7276 2.00000
8 -11.7239 2.00000
9 -11.6555 2.00000
10 -11.5962 2.00000
11 -7.2338 2.00000
12 -7.0703 2.00000
13 -5.2960 2.00188
14 -5.2294 2.00757
15 -5.1937 2.01428
16 -5.0904 2.05371
17 -5.0733 2.06107
18 -5.0446 2.06976
19 -5.0304 2.07090
20 -5.0133 2.06793
21 -4.9441 1.97297
22 -4.9380 1.95592
23 -4.9229 1.90589
24 -4.8884 1.74907
25 -4.8802 1.70263
26 -4.8661 1.61624
27 -4.8609 1.58182
28 -4.8528 1.52630
29 -4.8211 1.28550
30 -4.8137 1.22511
31 -4.8059 1.16100
32 -4.7973 1.08860
33 -4.7837 0.97339
34 -4.7635 0.80395
35 -4.7613 0.78589
36 -4.7501 0.69502
37 -4.7229 0.48860
38 -4.7100 0.39973
39 -4.6975 0.32112
40 -4.6918 0.28786
41 -4.6690 0.16999
42 -4.6576 0.12058
43 -4.6511 0.09566
44 -4.6350 0.04227
45 -4.6171 -0.00291
46 -4.6032 -0.02887
47 -4.5729 -0.06182
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6324 2.00000
2 -16.2728 2.00000
3 -16.2643 2.00000
4 -16.2180 2.00000
5 -12.5760 2.00000
6 -12.4417 2.00000
7 -11.7276 2.00000
8 -11.7239 2.00000
9 -11.6555 2.00000
10 -11.5962 2.00000
11 -7.2337 2.00000
12 -7.0703 2.00000
13 -5.3101 2.00135
14 -5.2487 2.00520
15 -5.1474 2.02863
16 -5.1299 2.03576
17 -5.0818 2.05749
18 -5.0462 2.06946
19 -5.0308 2.07091
20 -4.9655 2.02047
21 -4.9463 1.97889
22 -4.9310 1.93383
23 -4.9175 1.88505
24 -4.9005 1.81063
25 -4.8725 1.65667
26 -4.8694 1.63722
27 -4.8485 1.49528
28 -4.8359 1.40174
29 -4.8249 1.31562
30 -4.8081 1.17938
31 -4.8018 1.12652
32 -4.7898 1.02499
33 -4.7780 0.92581
34 -4.7610 0.78377
35 -4.7561 0.74335
36 -4.7457 0.65990
37 -4.7332 0.56401
38 -4.7262 0.51227
39 -4.7117 0.41128
40 -4.6993 0.33240
41 -4.6768 0.20722
42 -4.6672 0.16180
43 -4.6338 0.03874
44 -4.6282 0.02354
45 -4.6108 -0.01553
46 -4.5989 -0.03531
47 -4.5870 -0.05002
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6324 2.00000
2 -16.2728 2.00000
3 -16.2643 2.00000
4 -16.2180 2.00000
5 -12.5760 2.00000
6 -12.4417 2.00000
7 -11.7276 2.00000
8 -11.7239 2.00000
9 -11.6556 2.00000
10 -11.5962 2.00000
11 -7.2338 2.00000
12 -7.0702 2.00000
13 -5.2907 2.00212
14 -5.2167 2.00958
15 -5.1687 2.02120
16 -5.1635 2.02287
17 -5.0846 2.05626
18 -5.0518 2.06822
19 -5.0236 2.07038
20 -4.9818 2.04471
21 -4.9542 1.99788
22 -4.9369 1.95256
23 -4.9021 1.81823
24 -4.8891 1.75287
25 -4.8830 1.71911
26 -4.8677 1.62635
27 -4.8550 1.54182
28 -4.8372 1.41143
29 -4.8326 1.37673
30 -4.8106 1.19935
31 -4.7986 1.09996
32 -4.7913 1.03788
33 -4.7779 0.92452
34 -4.7646 0.81351
35 -4.7495 0.69034
36 -4.7311 0.54847
37 -4.7277 0.52324
38 -4.7250 0.50370
39 -4.7104 0.40271
40 -4.6864 0.25750
41 -4.6785 0.21596
42 -4.6650 0.15180
43 -4.6365 0.04688
44 -4.6316 0.03254
45 -4.6231 0.01079
46 -4.6191 0.00148
47 -4.5674 -0.06498
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6323 2.00000
2 -16.2728 2.00000
3 -16.2643 2.00000
4 -16.2180 2.00000
5 -12.5760 2.00000
6 -12.4417 2.00000
7 -11.7276 2.00000
8 -11.7239 2.00000
9 -11.6556 2.00000
10 -11.5962 2.00000
11 -7.2337 2.00000
12 -7.0702 2.00000
13 -5.2973 2.00183
14 -5.2463 2.00545
15 -5.1818 2.01732
16 -5.1371 2.03274
17 -5.0692 2.06264
18 -5.0465 2.06941
19 -5.0141 2.06822
20 -4.9910 2.05433
21 -4.9498 1.98765
22 -4.9302 1.93132
23 -4.9022 1.81859
24 -4.8826 1.71689
25 -4.8681 1.62888
26 -4.8603 1.57776
27 -4.8475 1.48811
28 -4.8280 1.34044
29 -4.8181 1.26109
30 -4.8101 1.19534
31 -4.8040 1.14447
32 -4.7853 0.98738
33 -4.7818 0.95764
34 -4.7692 0.85145
35 -4.7656 0.82192
36 -4.7411 0.62386
37 -4.7379 0.59917
38 -4.7205 0.47165
39 -4.7123 0.41511
40 -4.7082 0.38821
41 -4.6791 0.21912
42 -4.6600 0.13051
43 -4.6443 0.07177
44 -4.6355 0.04395
45 -4.6310 0.03091
46 -4.5890 -0.04794
47 -4.5725 -0.06209
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.002 0.001 -10.179 0.004 0.002
0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177
0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003
0.000 0.000 0.004 -10.181 -0.001 0.006 -13.469 -0.002
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.463
total augmentation occupancy for first ion, spin component: 1
2.700 -0.323 -0.012 -0.010 0.017 0.001 0.001 -0.003
-0.323 0.041 0.009 0.007 -0.012 -0.000 -0.000 0.000
-0.012 0.009 1.014 0.025 0.014 -0.001 -0.001 -0.000
-0.010 0.007 0.025 1.002 -0.008 -0.001 -0.001 0.001
0.017 -0.012 0.014 -0.008 1.028 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.80455 -187.63584 -342.29901 -37.53623 -12.71418 2.08000
Hartree 327.55931 390.23300 261.09039 -26.65822 -11.98121 11.15905
E(xc) -193.35033 -193.25293 -193.38037 0.01803 -0.06801 -0.01941
Local -721.55618 -835.51689 -541.23903 68.03797 25.40195 -4.56422
n-local 173.40127 167.93936 163.94712 -1.66129 0.08347 -4.03799
augment -34.79335 -33.56876 -32.44567 0.35546 0.02575 1.05613
Kinetic 668.28923 668.32481 664.89851 -2.91347 0.54666 -5.32336
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7853097 -18.0079519 -13.9587682 -0.3577456 1.2944285 0.3502009
in kB -11.7087339 -13.3573760 -10.3538990 -0.2653574 0.9601408 0.2597611
external PRESSURE = -11.8066697 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.118E+02 -.337E+00 -.428E+01 -.120E+02 0.520E+00 0.439E+01 0.162E+00 -.193E+00 -.100E+00 0.289E-02 0.281E-02 -.820E-02
0.981E+01 -.113E+01 -.376E+01 -.994E+01 0.118E+01 0.354E+01 0.131E+00 0.267E-01 0.320E+00 0.541E-02 -.271E-02 0.448E-03
-.286E+02 -.870E+01 -.875E+00 0.285E+02 0.904E+01 0.751E+00 0.576E-01 -.364E+00 0.129E+00 -.123E-01 -.184E-02 -.203E-03
0.173E+01 0.540E+01 0.308E+01 -.195E+01 -.527E+01 -.290E+01 0.231E+00 -.146E+00 -.217E+00 -.131E-03 0.147E-02 0.678E-02
0.573E+01 0.169E+02 -.715E+01 -.843E+01 -.186E+02 0.884E+01 0.266E+01 0.170E+01 -.170E+01 -.461E-02 0.583E-02 -.205E-02
-.689E+01 -.192E+01 -.463E+01 0.701E+01 0.192E+01 0.444E+01 -.717E-01 -.213E-01 0.234E+00 -.291E-02 0.192E-02 -.240E-02
-.676E+01 0.391E+01 0.233E+01 0.692E+01 -.423E+01 -.214E+01 -.182E+00 0.380E+00 -.263E+00 -.493E-02 -.193E-02 0.367E-02
0.662E+00 0.384E+01 0.439E+00 -.620E+00 -.378E+01 -.455E+00 -.255E-01 -.920E-01 0.348E-01 0.614E-03 -.172E-03 -.538E-02
0.306E+02 -.168E+02 0.370E+01 -.331E+02 0.186E+02 -.265E+01 0.257E+01 -.185E+01 -.103E+01 0.674E-02 -.131E-02 0.182E-02
0.246E+01 0.599E+01 0.324E+01 -.217E+01 -.569E+01 -.293E+01 -.284E+00 -.288E+00 -.333E+00 0.402E-02 -.211E-02 -.163E-02
-.768E+01 0.669E+01 0.675E+01 0.997E+01 -.869E+01 -.731E+01 -.226E+01 0.199E+01 0.539E+00 0.320E-02 -.289E-02 0.148E-02
-.301E+01 -.111E+01 0.160E+01 0.298E+01 0.112E+01 -.160E+01 -.194E-01 0.272E-01 -.201E-01 -.455E-03 0.737E-04 0.690E-03
-.189E+02 -.329E+01 0.602E+01 0.214E+02 0.443E+01 -.696E+01 -.255E+01 -.112E+01 0.916E+00 -.121E-02 0.149E-02 0.558E-03
0.132E+01 0.216E+00 -.141E+01 -.126E+01 -.302E+00 0.141E+01 -.211E-01 0.497E-02 -.217E-01 0.865E-03 0.387E-03 0.226E-02
-.160E+01 -.164E+01 0.158E+01 0.153E+01 0.173E+01 -.161E+01 0.632E-02 0.406E-01 0.580E-01 0.103E-02 -.100E-02 0.283E-02
-.454E+01 -.444E+01 0.975E+00 0.452E+01 0.437E+01 -.999E+00 -.236E-01 0.106E+00 -.264E-01 -.163E-02 -.197E-02 0.246E-03
-.221E+01 -.134E+01 -.301E+01 0.223E+01 0.136E+01 0.300E+01 0.175E-02 0.633E-02 0.367E-01 0.464E-04 -.184E-02 -.172E-02
0.182E+01 -.622E+00 -.199E+01 -.180E+01 0.584E+00 0.199E+01 -.201E-01 0.280E-01 -.531E-02 -.102E-02 -.458E-03 0.330E-03
0.578E+01 0.570E+00 0.127E+00 -.579E+01 -.614E+00 -.117E+00 -.166E-01 0.236E-01 -.233E-01 0.308E-02 -.481E-03 -.141E-02
0.254E+01 -.101E-01 -.201E+01 -.257E+01 -.119E-01 0.196E+01 -.162E-01 -.269E-01 0.657E-02 0.120E-02 -.278E-03 -.954E-03
-.116E+01 -.603E+00 0.446E+00 0.115E+01 0.667E+00 -.460E+00 -.419E-02 -.287E-01 0.276E-02 -.737E-03 -.114E-03 -.546E-03
0.150E+01 -.174E+00 0.111E+01 -.151E+01 0.143E+00 -.111E+01 0.914E-02 0.133E-02 -.703E-02 0.139E-02 -.101E-02 0.157E-03
0.128E+01 -.153E+01 -.282E+01 -.134E+01 0.149E+01 0.277E+01 0.297E-01 0.346E-01 0.155E-01 0.121E-02 0.190E-02 -.168E-03
0.259E+01 0.442E+00 -.219E+01 -.252E+01 -.416E+00 0.213E+01 -.256E-01 -.333E-01 0.622E-02 -.262E-03 -.829E-05 0.895E-03
0.456E+01 -.117E+00 0.950E+00 -.452E+01 0.429E-01 -.859E+00 0.923E-02 0.339E-01 -.429E-01 -.134E-03 0.736E-03 -.222E-02
-.143E+01 0.461E+00 -.932E+00 0.151E+01 -.531E+00 0.100E+01 0.971E-02 0.832E-01 0.161E-01 0.321E-03 -.206E-03 -.108E-02
-.164E+01 -.163E+01 -.253E+01 0.159E+01 0.166E+01 0.251E+01 -.228E-01 -.477E-01 0.320E-01 -.535E-03 -.381E-03 -.616E-03
0.443E+01 -.856E+00 0.331E+01 -.441E+01 0.902E+00 -.331E+01 0.228E-01 -.343E-01 0.290E-01 0.101E-02 0.960E-03 0.807E-03
-.454E+01 0.162E+01 0.334E+01 0.455E+01 -.162E+01 -.330E+01 -.371E-01 -.421E-01 0.867E-02 0.318E-03 -.337E-03 0.197E-02
-----------------------------------------------------------------------------------------------
-.334E+00 -.226E+00 0.141E+01 -.711E-14 0.666E-15 -.888E-15 0.328E+00 0.204E+00 -.141E+01 0.245E-02 -.348E-02 -.364E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.42125 12.42633 6.09866 0.006979 -0.006457 0.003935
14.48801 7.07051 9.72699 0.008631 0.073499 0.091976
6.76837 5.36161 5.11631 -0.015555 -0.025667 0.004731
1.95308 3.39598 11.62663 0.011166 -0.007118 -0.028255
4.41448 1.07753 5.33365 -0.045069 -0.025115 -0.014738
7.55084 2.81683 10.51511 0.047776 -0.018930 0.037812
4.85087 -0.92860 11.93886 -0.027028 0.058710 -0.071544
10.06081 0.18025 6.70732 0.017263 -0.030515 0.013373
0.00446 8.51247 3.76321 0.032950 -0.044458 0.019941
2.87145 5.42651 4.27500 0.009106 0.009696 -0.027168
1.13828 7.51761 3.47016 0.041125 -0.013338 -0.025227
8.10175 7.84090 1.73953 -0.053841 0.044737 -0.019182
5.76024 1.65544 4.85620 -0.021579 0.023475 -0.025115
11.85231 12.43963 11.52571 0.041615 -0.079910 -0.013767
1.81431 8.28979 0.27747 -0.061359 0.134469 0.026217
4.63321 8.70315 4.05545 -0.044316 0.029245 -0.050268
3.67200 7.41334 8.29128 0.019310 0.023819 0.021205
10.48912 8.96801 10.58485 -0.001303 -0.009694 -0.005089
14.27742 4.34759 5.36668 -0.021110 -0.019399 -0.014336
13.18582 2.77941 8.70235 -0.048599 -0.048267 -0.034965
10.58921 5.01400 6.11419 -0.009197 0.035997 -0.011605
11.87429 3.27749 2.34754 -0.000786 -0.029394 -0.014520
-0.08585 11.00247 9.85576 -0.032456 -0.001831 -0.035870
11.28976 5.20450 10.89219 0.044961 -0.006836 -0.051854
12.25154 8.22434 6.91499 0.056377 -0.038955 0.046617
6.79322 9.73022 8.15857 0.090246 0.014137 0.087007
7.85190 6.71527 8.94132 -0.070384 -0.018300 0.004907
12.59324 -0.79271 3.02719 0.048512 0.013305 0.033993
8.01399 1.81899 3.05380 -0.023435 -0.036904 0.051788
-----------------------------------------------------------------------------------
total drift: -0.003978 -0.025945 -0.003122
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.0507915338 eV
energy without entropy= -20.4693500257 energy(sigma->0) = -20.85697770
d Force =-0.3701578E-02[-0.190E-02,-0.551E-02] d Energy =-0.3709770E-02 0.819E-05
d Force = 0.6081242E-01[ 0.470E-01, 0.747E-01] d Ewald = 0.6080207E-01 0.104E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.666E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 154.6743
eigenvalue spectrum of G is768.4630490.0823490.0823139.8689 87.5369 87.5369 73.9241 37.8753 8.7399 8.7399
26.9658 26.9658 23.0322 23.0322 27.2695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2298256E-01 (-0.8629445E+00)
number of electron 64.0000024 magnetization
augmentation part -0.5515747 magnetization
free energy = -0.210278106885E+02 energy without entropy= -0.204436458374E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4047508E+00 (-0.1168993E+00)
number of electron 64.0000026 magnetization
augmentation part -0.4915038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0212
0.0212
free energy = -0.214325614937E+02 energy without entropy= -0.210633470754E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.4282980E+00 (-0.6778270E-01)
number of electron 64.0000023 magnetization
augmentation part -0.5418530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0985
0.1763 0.0206
free energy = -0.210042634593E+02 energy without entropy= -0.204243548961E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.6784853E-01 (-0.1145970E-01)
number of electron 64.0000026 magnetization
augmentation part -0.5921936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1038
0.2697 0.0218 0.0199
free energy = -0.210721119928E+02 energy without entropy= -0.205056989811E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3123704E-01 (-0.1045543E-01)
number of electron 64.0000023 magnetization
augmentation part -0.5941619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1331
0.4119 0.0815 0.0203 0.0185
free energy = -0.210408749516E+02 energy without entropy= -0.204434205863E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2268150E-01 (-0.8484981E-02)
number of electron 64.0000027 magnetization
augmentation part -0.3762109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1519
0.5739 0.1192 0.0277 0.0206 0.0182
free energy = -0.210635564508E+02 energy without entropy= -0.205394834315E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 7) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) : 0.2205404E-01 (-0.5891499E-02)
number of electron 64.0000021 magnetization
augmentation part -0.5608614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1408
0.6058 0.1288 0.0468 0.0183 0.0203 0.0249
free energy = -0.210415024143E+02 energy without entropy= -0.204558513022E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 8) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.5439691E-02 (-0.4187591E-02)
number of electron 64.0000025 magnetization
augmentation part -0.5624819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1381
0.6390 0.1523 0.0893 0.0284 0.0179 0.0202 0.0196
free energy = -0.210469421051E+02 energy without entropy= -0.204757881927E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 9) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) : 0.7016975E-02 (-0.1884931E-02)
number of electron 64.0000024 magnetization
augmentation part -0.5430403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1460
0.5857 0.2895 0.1310 0.0760 0.0277 0.0206 0.0181 0.0191
free energy = -0.210399251303E+02 energy without entropy= -0.204560263401E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1685064E-02 (-0.5751703E-03)
number of electron 64.0000024 magnetization
augmentation part -0.5446857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1877
0.6274 0.6274 0.1601 0.1159 0.0730 0.0278 0.0205 0.0180 0.0192
free energy = -0.210416101944E+02 energy without entropy= -0.204582078470E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 11) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4722728E-04 (-0.3112840E-03)
number of electron 64.0000024 magnetization
augmentation part -0.5456474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2272
0.8308 0.8308 0.2057 0.1350 0.1112 0.0730 0.0278 0.0205 0.0180 0.0192
free energy = -0.210416574216E+02 energy without entropy= -0.204603231955E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1195580E-03 (-0.2295690E-03)
number of electron 64.0000024 magnetization
augmentation part -0.5522060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2874
1.1585 1.1585 0.3236 0.1538 0.1209 0.0881 0.0727 0.0278 0.0205 0.0180
0.0192
free energy = -0.210415378636E+02 energy without entropy= -0.204566449033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.6444347E-04 (-0.1490744E-03)
number of electron 64.0000024 magnetization
augmentation part -0.5504598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3100
1.5459 1.1296 0.3765 0.1666 0.1478 0.1123 0.0832 0.0727 0.0278 0.0205
0.0180 0.0192
free energy = -0.210414734201E+02 energy without entropy= -0.204576789402E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1618432E-04 (-0.7067855E-04)
number of electron 64.0000024 magnetization
augmentation part -0.5525259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3168
1.8809 1.0136 0.4047 0.2147 0.1568 0.1162 0.0953 0.0781 0.0726 0.0278
0.0205 0.0180 0.0192
free energy = -0.210414896044E+02 energy without entropy= -0.204559200033E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 15) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) : 0.6396964E-04 (-0.3965986E-04)
number of electron 64.0000024 magnetization
augmentation part -0.5514224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3159
1.9729 0.9853 0.3479 0.3479 0.1757 0.1473 0.1206 0.0278 0.0205 0.0180
0.0192 0.0900 0.0726 0.0765
free energy = -0.210414256348E+02 energy without entropy= -0.204571624500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 16) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.3091747E-04 (-0.2368031E-04)
number of electron 64.0000024 magnetization
augmentation part -0.5511008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3325
2.0846 0.9280 0.5366 0.5366 0.2038 0.1538 0.1222 0.0278 0.0205 0.0180
0.0192 0.1016 0.0873 0.0725 0.0750
free energy = -0.210414565523E+02 energy without entropy= -0.204573432766E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 17) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.3279321E-05 (-0.1918757E-04)
number of electron 64.0000024 magnetization
augmentation part -0.5512197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3440
2.1847 0.8491 0.8491 0.5422 0.2262 0.1594 0.1594 0.1183 0.0278 0.0180
0.0205 0.0192 0.0976 0.0841 0.0724 0.0753
free energy = -0.210414532730E+02 energy without entropy= -0.204570433528E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 18) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) : 0.1623293E-04 (-0.9523839E-05)
number of electron 64.0000024 magnetization
augmentation part -0.5509054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3431
2.2253 0.8913 0.8913 0.5398 0.2664 0.1907 0.1623 0.1351 0.1212 0.0278
0.0180 0.0192 0.0205 0.0941 0.0830 0.0724 0.0752
free energy = -0.210414370400E+02 energy without entropy= -0.204573222213E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.1027369E-05 (-0.2471978E-05)
number of electron 64.0000024 magnetization
augmentation part -0.5509054 magnetization
free energy = -0.210414360127E+02 energy without entropy= -0.204571593356E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8005 2 -74.0104 3 -73.9882 4 -96.2098 5 -95.6677
6 -96.0987 7 -96.1028 8 -96.3252 9 -95.7240 10 -78.8814
11 -40.8393 12 -40.5282 13 -41.0713 14 -40.5988 15 -40.2498
16 -40.4846 17 -40.6084 18 -40.7077 19 -40.7340 20 -40.5993
21 -40.6850 22 -40.6213 23 -40.6380 24 -40.6698 25 -40.5091
26 -40.2960 27 -40.6494 28 -40.3664 29 -40.1373
E-fermi : -4.7869 XC(G=0): -3.4226 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6335 2.00000
2 -16.2726 2.00000
3 -16.2651 2.00000
4 -16.2174 2.00000
5 -12.5765 2.00000
6 -12.4338 2.00000
7 -11.7273 2.00000
8 -11.7237 2.00000
9 -11.6549 2.00000
10 -11.5968 2.00000
11 -7.2324 2.00000
12 -7.0649 2.00000
13 -5.2957 2.00190
14 -5.2302 2.00746
15 -5.1907 2.01502
16 -5.0911 2.05341
17 -5.0685 2.06295
18 -5.0444 2.06980
19 -5.0311 2.07091
20 -5.0147 2.06837
21 -4.9456 1.97675
22 -4.9385 1.95725
23 -4.9228 1.90518
24 -4.8883 1.74795
25 -4.8806 1.70483
26 -4.8667 1.61955
27 -4.8599 1.57505
28 -4.8522 1.52133
29 -4.8195 1.27214
30 -4.8131 1.21999
31 -4.8059 1.16018
32 -4.7978 1.09204
33 -4.7839 0.97454
34 -4.7640 0.80795
35 -4.7607 0.78049
36 -4.7495 0.69017
37 -4.7239 0.49565
38 -4.7103 0.40202
39 -4.6973 0.31950
40 -4.6921 0.28903
41 -4.6701 0.17464
42 -4.6585 0.12438
43 -4.6522 0.09958
44 -4.6355 0.04376
45 -4.6170 -0.00326
46 -4.6040 -0.02762
47 -4.5732 -0.06170
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6334 2.00000
2 -16.2725 2.00000
3 -16.2651 2.00000
4 -16.2174 2.00000
5 -12.5765 2.00000
6 -12.4337 2.00000
7 -11.7272 2.00000
8 -11.7236 2.00000
9 -11.6549 2.00000
10 -11.5968 2.00000
11 -7.2323 2.00000
12 -7.0648 2.00000
13 -5.3109 2.00133
14 -5.2472 2.00536
15 -5.1434 2.03020
16 -5.1277 2.03672
17 -5.0819 2.05748
18 -5.0487 2.06896
19 -5.0331 2.07090
20 -4.9640 2.01766
21 -4.9462 1.97851
22 -4.9303 1.93152
23 -4.9186 1.88928
24 -4.9003 1.80940
25 -4.8723 1.65499
26 -4.8695 1.63779
27 -4.8491 1.49983
28 -4.8348 1.39316
29 -4.8249 1.31590
30 -4.8081 1.17825
31 -4.8006 1.11617
32 -4.7892 1.02006
33 -4.7779 0.92464
34 -4.7612 0.78445
35 -4.7557 0.74018
36 -4.7447 0.65184
37 -4.7343 0.57145
38 -4.7271 0.51829
39 -4.7118 0.41196
40 -4.6995 0.33334
41 -4.6772 0.20916
42 -4.6671 0.16109
43 -4.6344 0.04045
44 -4.6297 0.02742
45 -4.6132 -0.01106
46 -4.5991 -0.03511
47 -4.5888 -0.04817
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6334 2.00000
2 -16.2725 2.00000
3 -16.2651 2.00000
4 -16.2174 2.00000
5 -12.5765 2.00000
6 -12.4338 2.00000
7 -11.7273 2.00000
8 -11.7236 2.00000
9 -11.6550 2.00000
10 -11.5968 2.00000
11 -7.2324 2.00000
12 -7.0648 2.00000
13 -5.2898 2.00217
14 -5.2159 2.00973
15 -5.1711 2.02047
16 -5.1598 2.02416
17 -5.0841 2.05655
18 -5.0514 2.06834
19 -5.0237 2.07038
20 -4.9821 2.04499
21 -4.9543 1.99799
22 -4.9379 1.95527
23 -4.9013 1.81430
24 -4.8886 1.74982
25 -4.8827 1.71664
26 -4.8674 1.62395
27 -4.8550 1.54131
28 -4.8370 1.40970
29 -4.8319 1.37044
30 -4.8109 1.20178
31 -4.7989 1.10139
32 -4.7908 1.03314
33 -4.7786 0.93003
34 -4.7651 0.81667
35 -4.7485 0.68189
36 -4.7310 0.54737
37 -4.7288 0.53061
38 -4.7256 0.50777
39 -4.7110 0.40614
40 -4.6863 0.25659
41 -4.6789 0.21752
42 -4.6655 0.15392
43 -4.6376 0.05007
44 -4.6328 0.03591
45 -4.6230 0.01039
46 -4.6189 0.00087
47 -4.5672 -0.06509
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6333 2.00000
2 -16.2725 2.00000
3 -16.2651 2.00000
4 -16.2174 2.00000
5 -12.5764 2.00000
6 -12.4337 2.00000
7 -11.7272 2.00000
8 -11.7236 2.00000
9 -11.6550 2.00000
10 -11.5968 2.00000
11 -7.2324 2.00000
12 -7.0648 2.00000
13 -5.2981 2.00179
14 -5.2427 2.00586
15 -5.1833 2.01694
16 -5.1332 2.03437
17 -5.0715 2.06179
18 -5.0452 2.06966
19 -5.0173 2.06913
20 -4.9910 2.05432
21 -4.9484 1.98391
22 -4.9293 1.92815
23 -4.9022 1.81861
24 -4.8827 1.71707
25 -4.8678 1.62645
26 -4.8579 1.56089
27 -4.8481 1.49243
28 -4.8268 1.33045
29 -4.8188 1.26608
30 -4.8092 1.18755
31 -4.8042 1.14600
32 -4.7845 0.97971
33 -4.7823 0.96107
34 -4.7697 0.85519
35 -4.7662 0.82600
36 -4.7417 0.62864
37 -4.7385 0.60385
38 -4.7214 0.47736
39 -4.7130 0.41988
40 -4.7076 0.38410
41 -4.6797 0.22181
42 -4.6608 0.13386
43 -4.6440 0.07054
44 -4.6358 0.04450
45 -4.6310 0.03086
46 -4.5915 -0.04510
47 -4.5735 -0.06151
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.002 0.002 -10.178 0.004 0.002
0.000 0.000 0.002 -7.341 -0.001 0.004 -10.180 -0.001
-0.000 -0.000 0.002 -0.001 -7.339 0.002 -0.001 -10.176
0.000 0.000 -10.178 0.004 0.002 -13.466 0.006 0.003
0.000 0.000 0.004 -10.180 -0.001 0.006 -13.469 -0.002
-0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.463
total augmentation occupancy for first ion, spin component: 1
2.701 -0.324 -0.012 -0.011 0.017 0.001 0.001 -0.003
-0.324 0.041 0.010 0.008 -0.012 -0.000 -0.000 0.000
-0.012 0.010 1.013 0.025 0.015 -0.001 -0.001 -0.000
-0.011 0.008 0.025 1.001 -0.008 -0.001 -0.001 0.001
0.017 -0.012 0.015 -0.008 1.026 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.31624 -187.31156 -342.75416 -37.72949 -12.78915 2.66746
Hartree 327.99326 390.62350 261.07468 -26.82005 -11.78949 11.49043
E(xc) -193.35219 -193.25441 -193.37966 0.01551 -0.06773 -0.01869
Local -722.39475 -836.20167 -540.79657 68.50400 25.46048 -5.66899
n-local 173.38447 167.90670 163.93365 -1.70222 -0.01081 -3.93596
augment -34.78346 -33.55544 -32.43901 0.36686 0.04948 1.03038
Kinetic 668.34184 668.43166 665.00186 -2.93811 0.47247 -5.24642
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.6577748 -17.8919216 -13.8899262 -0.3034933 1.3252509 0.3182037
in kB -11.6141351 -13.2713107 -10.3028356 -0.2251158 0.9830032 0.2360272
external PRESSURE = -11.7294271 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.119E+02 -.228E+00 -.439E+01 -.121E+02 0.416E+00 0.452E+01 0.168E+00 -.193E+00 -.135E+00 -.734E-02 -.156E-02 0.188E-02
0.991E+01 -.145E+01 -.380E+01 -.100E+02 0.153E+01 0.358E+01 0.145E+00 -.149E-01 0.322E+00 -.900E-02 -.558E-03 -.521E-02
-.288E+02 -.858E+01 -.843E+00 0.287E+02 0.891E+01 0.718E+00 0.345E-01 -.340E+00 0.124E+00 0.103E-01 -.327E-02 0.463E-02
0.160E+01 0.550E+01 0.293E+01 -.181E+01 -.536E+01 -.272E+01 0.214E+00 -.138E+00 -.240E+00 -.585E-03 -.549E-02 -.336E-02
0.554E+01 0.168E+02 -.716E+01 -.824E+01 -.186E+02 0.887E+01 0.266E+01 0.171E+01 -.171E+01 -.663E-02 -.599E-02 0.271E-02
-.686E+01 -.180E+01 -.467E+01 0.696E+01 0.179E+01 0.448E+01 -.434E-01 0.181E-01 0.223E+00 0.619E-02 -.233E-02 -.226E-02
-.681E+01 0.395E+01 0.242E+01 0.696E+01 -.429E+01 -.223E+01 -.177E+00 0.399E+00 -.257E+00 0.245E-02 0.431E-02 -.264E-03
0.707E+00 0.390E+01 0.302E+00 -.664E+00 -.388E+01 -.294E+00 -.363E-01 -.371E-01 -.189E-01 0.733E-02 0.509E-02 0.508E-02
0.305E+02 -.167E+02 0.408E+01 -.331E+02 0.185E+02 -.310E+01 0.258E+01 -.185E+01 -.973E+00 -.432E-02 0.803E-02 0.252E-02
0.255E+01 0.603E+01 0.336E+01 -.226E+01 -.573E+01 -.305E+01 -.264E+00 -.285E+00 -.329E+00 -.146E-01 -.271E-02 0.149E-02
-.771E+01 0.670E+01 0.648E+01 0.100E+02 -.871E+01 -.699E+01 -.226E+01 0.199E+01 0.499E+00 -.332E-02 0.335E-02 -.978E-04
-.301E+01 -.114E+01 0.164E+01 0.297E+01 0.115E+01 -.163E+01 -.191E-01 0.265E-01 -.196E-01 0.590E-03 0.679E-03 -.866E-03
-.189E+02 -.335E+01 0.603E+01 0.214E+02 0.450E+01 -.698E+01 -.255E+01 -.112E+01 0.915E+00 0.127E-02 -.169E-02 -.293E-03
0.135E+01 0.267E+00 -.126E+01 -.128E+01 -.348E+00 0.129E+01 -.197E-01 0.580E-02 -.184E-01 -.852E-03 0.351E-03 -.343E-02
-.162E+01 -.167E+01 0.165E+01 0.154E+01 0.176E+01 -.168E+01 0.412E-02 0.398E-01 0.594E-01 0.707E-04 0.218E-02 0.594E-03
-.452E+01 -.450E+01 0.101E+01 0.451E+01 0.441E+01 -.104E+01 -.227E-01 0.105E+00 -.261E-01 -.980E-03 0.322E-02 -.701E-03
-.222E+01 -.141E+01 -.308E+01 0.223E+01 0.142E+01 0.306E+01 0.175E-02 0.551E-02 0.371E-01 0.191E-03 0.150E-02 0.679E-03
0.179E+01 -.701E+00 -.195E+01 -.178E+01 0.646E+00 0.195E+01 -.206E-01 0.261E-01 -.502E-02 0.634E-03 0.207E-02 -.105E-02
0.577E+01 0.519E+00 0.173E+00 -.578E+01 -.569E+00 -.159E+00 -.167E-01 0.212E-01 -.222E-01 -.199E-02 -.205E-02 0.139E-02
0.259E+01 0.102E+00 -.202E+01 -.262E+01 -.115E+00 0.197E+01 -.149E-01 -.269E-01 0.620E-02 -.210E-02 -.299E-02 -.143E-02
-.112E+01 -.628E+00 0.450E+00 0.112E+01 0.689E+00 -.466E+00 -.455E-02 -.300E-01 0.319E-02 0.169E-02 -.116E-02 0.165E-02
0.153E+01 -.205E+00 0.112E+01 -.154E+01 0.169E+00 -.113E+01 0.925E-02 0.890E-03 -.698E-02 -.553E-03 -.375E-03 0.578E-03
0.131E+01 -.148E+01 -.276E+01 -.137E+01 0.145E+01 0.271E+01 0.301E-01 0.356E-01 0.162E-01 -.181E-02 0.203E-02 -.263E-02
0.256E+01 0.410E+00 -.220E+01 -.250E+01 -.379E+00 0.214E+01 -.277E-01 -.335E-01 0.585E-02 -.121E-02 -.248E-02 -.184E-02
0.463E+01 -.166E+00 0.871E+00 -.458E+01 0.866E-01 -.789E+00 0.120E-01 0.327E-01 -.446E-01 -.104E-02 0.992E-03 -.431E-03
-.146E+01 0.409E+00 -.976E+00 0.154E+01 -.486E+00 0.105E+01 0.973E-02 0.825E-01 0.157E-01 0.104E-02 0.158E-02 0.638E-03
-.166E+01 -.166E+01 -.254E+01 0.161E+01 0.169E+01 0.251E+01 -.227E-01 -.477E-01 0.321E-01 0.149E-02 -.159E-02 0.749E-03
0.447E+01 -.841E+00 0.332E+01 -.444E+01 0.893E+00 -.332E+01 0.226E-01 -.337E-01 0.283E-01 0.788E-03 -.885E-04 0.165E-02
-.445E+01 0.158E+01 0.333E+01 0.447E+01 -.158E+01 -.328E+01 -.359E-01 -.424E-01 0.103E-01 0.161E-03 -.678E-03 -.114E-02
-----------------------------------------------------------------------------------------------
-.331E+00 -.315E+00 0.151E+01 0.178E-14 -.977E-14 0.488E-14 0.356E+00 0.296E+00 -.151E+01 -.222E-01 0.374E-03 0.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.42053 12.42456 6.07768 0.010989 -0.005851 -0.008901
14.49159 7.04246 9.71714 0.010474 0.058751 0.094152
6.75569 5.37682 5.11935 -0.027152 -0.016209 0.003096
1.94884 3.40143 11.61574 0.003252 -0.003185 -0.030517
4.40760 1.07384 5.33718 -0.047268 -0.030463 -0.005189
7.55868 2.83791 10.50976 0.057903 -0.001765 0.032206
4.84830 -0.90985 11.94691 -0.026223 0.067165 -0.070345
10.06419 0.19283 6.69402 0.013897 -0.011162 -0.006030
-0.00377 8.51996 3.75451 0.027243 -0.040306 0.009184
2.86645 5.43038 4.28350 0.016407 0.010424 -0.026150
1.13383 7.52231 3.48334 0.039685 -0.013228 -0.014740
8.10399 7.83472 1.74613 -0.052905 0.041667 -0.016731
5.75240 1.65321 4.85999 -0.020047 0.026321 -0.029548
11.85684 12.45659 11.56120 0.046939 -0.073842 0.009505
1.80838 8.27703 0.28568 -0.071040 0.130095 0.034972
4.63994 8.69815 4.06282 -0.040603 0.023199 -0.047494
3.67448 7.39672 8.29329 0.017617 0.020850 0.019706
10.48713 8.95554 10.58245 -0.007140 -0.026300 -0.003021
14.27423 4.33368 5.37091 -0.022296 -0.030216 -0.006752
13.19822 2.79457 8.68818 -0.040205 -0.042240 -0.043994
10.58417 5.00124 6.12002 -0.007873 0.030008 -0.010421
11.87922 3.27174 2.35210 -0.001192 -0.034773 -0.016493
-0.08248 11.00056 9.86585 -0.029566 0.003766 -0.028723
11.27533 5.21135 10.89783 0.033215 -0.004111 -0.052979
12.27428 8.21358 6.88684 0.067117 -0.045370 0.036666
6.78687 9.73281 8.15324 0.090110 0.007436 0.085941
7.85114 6.72624 8.93780 -0.071186 -0.016380 0.005669
12.59430 -0.79412 3.01937 0.046493 0.018993 0.025376
8.02901 1.81263 3.05412 -0.016646 -0.043277 0.061556
-----------------------------------------------------------------------------------
total drift: 0.002516 -0.018719 0.001861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -21.0414360127 eV
energy without entropy= -20.4571593356 energy(sigma->0) = -20.84667712
d Force =-0.9310495E-02[-0.648E-02,-0.121E-01] d Energy =-0.9355521E-02 0.450E-04
d Force =-0.3574330E+00[-0.379E+00,-0.336E+00] d Ewald =-0.3574208E+00-0.122E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.652E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 140.2264
eigenvalue spectrum of G is769.7401540.4199261.3018134.1355 78.0345 78.0345 65.8812 8.6847 8.6847 24.2957
24.2957 15.5018 31.0163 31.0163 32.3539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.8352474E-01 (-0.1474050E+01)
number of electron 64.0000035 magnetization
augmentation part -0.5526983 magnetization
free energy = -0.209579123005E+02 energy without entropy= -0.203701370296E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.8114244E-01 (-0.4364368E-01)
number of electron 64.0000039 magnetization
augmentation part -0.4096533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0533
0.0533
free energy = -0.210390547414E+02 energy without entropy= -0.204929683464E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2589643E-01 (-0.1919071E-01)
number of electron 64.0000035 magnetization
augmentation part -0.6287557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0879
0.1524 0.0234
free energy = -0.210131583137E+02 energy without entropy= -0.204403904125E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) : 0.8563105E-02 (-0.1560951E-01)
number of electron 64.0000030 magnetization
augmentation part -0.7078530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0912
0.2253 0.0293 0.0191
free energy = -0.210045952082E+02 energy without entropy= -0.203752946322E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1715669E-01 (-0.1162653E-01)
number of electron 64.0000038 magnetization
augmentation part -0.4863445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1336
0.4102 0.0795 0.0273 0.0175
free energy = -0.209874385217E+02 energy without entropy= -0.204252117719E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2026908E-01 (-0.9165547E-02)
number of electron 64.0000035 magnetization
augmentation part -0.5318002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1313
0.4974 0.0912 0.0290 0.0172 0.0216
free energy = -0.210077075989E+02 energy without entropy= -0.204362662157E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 7) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) : 0.2130819E-01 (-0.8713144E-02)
number of electron 64.0000034 magnetization
augmentation part -0.5762473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1496
0.6096 0.1459 0.0781 0.0276 0.0169 0.0193
free energy = -0.209863994087E+02 energy without entropy= -0.203944641541E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 8) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.2622236E-02 (-0.4025260E-02)
number of electron 64.0000036 magnetization
augmentation part -0.5517945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1338
0.6148 0.1541 0.0797 0.0278 0.0170 0.0190 0.0243
free energy = -0.209890216445E+02 energy without entropy= -0.204024207201E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 9) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) : 0.3795359E-02 (-0.2217987E-02)
number of electron 64.0000035 magnetization
augmentation part -0.5491566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1462
0.5333 0.3505 0.1275 0.0770 0.0276 0.0194 0.0168 0.0174
free energy = -0.209852262859E+02 energy without entropy= -0.204012040630E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6465591E-03 (-0.1110274E-02)
number of electron 64.0000036 magnetization
augmentation part -0.5453955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1902
0.6568 0.6568 0.1421 0.0996 0.0752 0.0276 0.0194 0.0173 0.0168
free energy = -0.209858728450E+02 energy without entropy= -0.204005073554E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1366289E-03 (-0.6825979E-03)
number of electron 64.0000035 magnetization
augmentation part -0.5475850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2637
1.0396 1.0396 0.1843 0.1337 0.0851 0.0737 0.0276 0.0194 0.0173 0.0168
free energy = -0.209860094739E+02 energy without entropy= -0.203974694159E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1844617E-03 (-0.4742293E-03)
number of electron 64.0000036 magnetization
augmentation part -0.5489044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3142
1.6834 1.0417 0.2263 0.1521 0.1170 0.0815 0.0736 0.0276 0.0194 0.0168
0.0173
free energy = -0.209858250122E+02 energy without entropy= -0.203986174541E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 13) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.3780000E-03 (-0.2749898E-03)
number of electron 64.0000035 magnetization
augmentation part -0.5495989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3301
2.0217 0.9819 0.2696 0.1983 0.1410 0.1135 0.0808 0.0732 0.0276 0.0194
0.0168 0.0173
free energy = -0.209854470122E+02 energy without entropy= -0.203989131442E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1467069E-03 (-0.1637603E-03)
number of electron 64.0000035 magnetization
augmentation part -0.5534864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3321
2.1715 0.9520 0.3764 0.2261 0.1466 0.1177 0.0929 0.0801 0.0734 0.0276
0.0194 0.0168 0.0173
free energy = -0.209855937191E+02 energy without entropy= -0.203957045347E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9194771E-04 (-0.1347240E-03)
number of electron 64.0000035 magnetization
augmentation part -0.5514237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3252
2.2158 0.9401 0.4323 0.2401 0.1482 0.1482 0.1127 0.0831 0.0784 0.0731
0.0276 0.0194 0.0168 0.0173
free energy = -0.209855017714E+02 energy without entropy= -0.203987190112E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1222110E-04 (-0.6511458E-04)
number of electron 64.0000035 magnetization
augmentation part -0.5541854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3283
2.2510 0.9088 0.4891 0.3752 0.2060 0.1537 0.1226 0.1053 0.0826 0.0732
0.0765 0.0276 0.0194 0.0168 0.0173
free energy = -0.209854895503E+02 energy without entropy= -0.203970056992E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1695040E-04 (-0.3987793E-04)
number of electron 64.0000035 magnetization
augmentation part -0.5508478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3465
2.2955 0.8745 0.8745 0.4477 0.2166 0.1613 0.1428 0.1183 0.1004 0.0823
0.0731 0.0764 0.0276 0.0194 0.0168 0.0173
free energy = -0.209855065007E+02 energy without entropy= -0.203981987315E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 18) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) : 0.5129035E-04 (-0.1965337E-04)
number of electron 64.0000035 magnetization
augmentation part -0.5505219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3579
2.3378 1.0126 1.0126 0.4546 0.2373 0.2203 0.1497 0.1362 0.0276 0.0194
0.0168 0.0173 0.1141 0.0959 0.0826 0.0732 0.0762
free energy = -0.209854552103E+02 energy without entropy= -0.203982482908E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 19) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1100136E-04 (-0.9711673E-05)
number of electron 64.0000035 magnetization
augmentation part -0.5508346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3725
2.3970 1.1400 1.1400 0.4522 0.4063 0.2215 0.1523 0.1523 0.0276 0.0194
0.0173 0.0168 0.1249 0.1095 0.0970 0.0823 0.0731 0.0762
free energy = -0.209854662117E+02 energy without entropy= -0.203980916707E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 20) ---------------------------------------
eigenvalue-minimisations : 314
total energy-change (2. order) : 0.1863159E-06 (-0.2923095E-05)
number of electron 64.0000035 magnetization
augmentation part -0.5508346 magnetization
free energy = -0.209854660254E+02 energy without entropy= -0.203980120620E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.7999 2 -74.0073 3 -73.9880 4 -96.2108 5 -95.6635
6 -96.0944 7 -96.1020 8 -96.3212 9 -95.7354 10 -78.8805
11 -40.8481 12 -40.5296 13 -41.0620 14 -40.5977 15 -40.2489
16 -40.4930 17 -40.6165 18 -40.7048 19 -40.7323 20 -40.6029
21 -40.6857 22 -40.6223 23 -40.6293 24 -40.6706 25 -40.5073
26 -40.3022 27 -40.6471 28 -40.3615 29 -40.1410
E-fermi : -4.7864 XC(G=0): -3.4239 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6323 2.00000
2 -16.2716 2.00000
3 -16.2647 2.00000
4 -16.2169 2.00000
5 -12.5689 2.00000
6 -12.4433 2.00000
7 -11.7271 2.00000
8 -11.7231 2.00000
9 -11.6538 2.00000
10 -11.5964 2.00000
11 -7.2285 2.00000
12 -7.0739 2.00000
13 -5.2939 2.00195
14 -5.2270 2.00786
15 -5.1822 2.01711
16 -5.0903 2.05356
17 -5.0652 2.06398
18 -5.0405 2.07031
19 -5.0304 2.07091
20 -5.0145 2.06848
21 -4.9440 1.97390
22 -4.9363 1.95210
23 -4.9220 1.90400
24 -4.8885 1.75152
25 -4.8792 1.69931
26 -4.8659 1.61732
27 -4.8602 1.57996
28 -4.8526 1.52802
29 -4.8204 1.28328
30 -4.8139 1.23039
31 -4.8046 1.15372
32 -4.7971 1.09030
33 -4.7844 0.98349
34 -4.7634 0.80648
35 -4.7607 0.78451
36 -4.7486 0.68617
37 -4.7235 0.49573
38 -4.7106 0.40651
39 -4.6977 0.32495
40 -4.6910 0.28590
41 -4.6708 0.18022
42 -4.6568 0.11942
43 -4.6524 0.10199
44 -4.6350 0.04364
45 -4.6166 -0.00308
46 -4.6049 -0.02539
47 -4.5704 -0.06313
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6322 2.00000
2 -16.2716 2.00000
3 -16.2647 2.00000
4 -16.2169 2.00000
5 -12.5689 2.00000
6 -12.4432 2.00000
7 -11.7271 2.00000
8 -11.7230 2.00000
9 -11.6538 2.00000
10 -11.5965 2.00000
11 -7.2284 2.00000
12 -7.0738 2.00000
13 -5.3064 2.00146
14 -5.2429 2.00579
15 -5.1429 2.03021
16 -5.1232 2.03852
17 -5.0789 2.05855
18 -5.0486 2.06888
19 -5.0338 2.07087
20 -4.9625 2.01575
21 -4.9453 1.97739
22 -4.9289 1.92828
23 -4.9163 1.88188
24 -4.8983 1.80227
25 -4.8709 1.64929
26 -4.8687 1.63531
27 -4.8486 1.49940
28 -4.8324 1.37825
29 -4.8247 1.31780
30 -4.8080 1.18188
31 -4.8002 1.11615
32 -4.7883 1.01587
33 -4.7789 0.93663
34 -4.7624 0.79879
35 -4.7550 0.73826
36 -4.7445 0.65427
37 -4.7322 0.55929
38 -4.7264 0.51684
39 -4.7107 0.40776
40 -4.6984 0.32911
41 -4.6775 0.21312
42 -4.6666 0.16078
43 -4.6366 0.04846
44 -4.6286 0.02562
45 -4.6132 -0.01017
46 -4.5979 -0.03611
47 -4.5910 -0.04519
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6322 2.00000
2 -16.2716 2.00000
3 -16.2647 2.00000
4 -16.2169 2.00000
5 -12.5689 2.00000
6 -12.4432 2.00000
7 -11.7271 2.00000
8 -11.7230 2.00000
9 -11.6538 2.00000
10 -11.5964 2.00000
11 -7.2285 2.00000
12 -7.0738 2.00000
13 -5.2865 2.00231
14 -5.2119 2.01037
15 -5.1699 2.02068
16 -5.1542 2.02594
17 -5.0844 2.05618
18 -5.0481 2.06899
19 -5.0196 2.06976
20 -4.9812 2.04439
21 -4.9518 1.99337
22 -4.9373 1.95485
23 -4.8995 1.80787
24 -4.8890 1.75453
25 -4.8807 1.70798
26 -4.8669 1.62392
27 -4.8532 1.53165
28 -4.8372 1.41466
29 -4.8322 1.37676
30 -4.8113 1.20896
31 -4.7988 1.10494
32 -4.7917 1.04485
33 -4.7787 0.93482
34 -4.7644 0.81552
35 -4.7481 0.68268
36 -4.7308 0.54870
37 -4.7297 0.54116
38 -4.7233 0.49449
39 -4.7099 0.40207
40 -4.6867 0.26153
41 -4.6786 0.21850
42 -4.6666 0.16083
43 -4.6388 0.05515
44 -4.6327 0.03698
45 -4.6233 0.01220
46 -4.6177 -0.00078
47 -4.5663 -0.06532
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6321 2.00000
2 -16.2716 2.00000
3 -16.2647 2.00000
4 -16.2169 2.00000
5 -12.5689 2.00000
6 -12.4432 2.00000
7 -11.7271 2.00000
8 -11.7230 2.00000
9 -11.6538 2.00000
10 -11.5964 2.00000
11 -7.2284 2.00000
12 -7.0738 2.00000
13 -5.2932 2.00199
14 -5.2379 2.00639
15 -5.1817 2.01723
16 -5.1315 2.03488
17 -5.0743 2.06047
18 -5.0428 2.06998
19 -5.0129 2.06795
20 -4.9907 2.05441
21 -4.9464 1.98022
22 -4.9287 1.92776
23 -4.9007 1.81377
24 -4.8803 1.70594
25 -4.8666 1.62175
26 -4.8561 1.55229
27 -4.8467 1.48547
28 -4.8263 1.33017
29 -4.8166 1.25258
30 -4.8079 1.18070
31 -4.8024 1.13500
32 -4.7853 0.99041
33 -4.7829 0.97072
34 -4.7699 0.86065
35 -4.7646 0.81674
36 -4.7408 0.62523
37 -4.7384 0.60657
38 -4.7202 0.47255
39 -4.7142 0.43090
40 -4.7076 0.38716
41 -4.6779 0.21510
42 -4.6626 0.14317
43 -4.6432 0.06936
44 -4.6352 0.04427
45 -4.6311 0.03231
46 -4.5940 -0.04137
47 -4.5740 -0.06087
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.002 0.001 -10.178 0.004 0.002
0.000 0.000 0.002 -7.341 -0.001 0.004 -10.180 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176
0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003
0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.002
-0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.463
total augmentation occupancy for first ion, spin component: 1
2.701 -0.324 -0.013 -0.011 0.017 0.001 0.001 -0.003
-0.324 0.041 0.010 0.008 -0.011 -0.000 -0.000 0.000
-0.013 0.010 1.016 0.026 0.014 -0.001 -0.001 -0.000
-0.011 0.008 0.026 1.002 -0.008 -0.001 -0.001 0.001
0.017 -0.011 0.014 -0.008 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -239.82408 -188.95787 -342.84631 -37.79012 -12.54150 2.70245
Hartree 328.69682 389.07025 260.57328 -26.61086 -11.47791 11.16668
E(xc) -193.35170 -193.24949 -193.37407 0.01473 -0.06766 -0.01512
Local -723.64062 -832.80752 -540.41221 68.42388 24.87201 -5.39360
n-local 173.41905 167.84163 164.03731 -1.76870 -0.03293 -3.93092
augment -34.78796 -33.53433 -32.46428 0.38454 0.05122 1.03089
Kinetic 668.46659 668.27080 665.08443 -2.94776 0.53567 -5.31173
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5526137 -17.8972405 -13.9325700 -0.2942835 1.3388905 0.2486463
in kB -11.5361320 -13.2752560 -10.3344666 -0.2182844 0.9931204 0.1844331
external PRESSURE = -11.7152849 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.118E+02 -.190E+00 -.444E+01 -.120E+02 0.387E+00 0.457E+01 0.159E+00 -.213E+00 -.135E+00 -.805E-02 0.314E-02 -.120E-01
0.980E+01 -.160E+01 -.397E+01 -.993E+01 0.168E+01 0.375E+01 0.152E+00 -.122E-01 0.317E+00 -.630E-02 -.668E-02 -.607E-02
-.286E+02 -.857E+01 -.816E+00 0.286E+02 0.890E+01 0.699E+00 0.259E-01 -.335E+00 0.110E+00 0.749E-02 -.501E-02 0.661E-02
0.173E+01 0.562E+01 0.329E+01 -.194E+01 -.552E+01 -.311E+01 0.224E+00 -.916E-01 -.208E+00 -.468E-03 -.169E-02 0.696E-02
0.585E+01 0.167E+02 -.745E+01 -.860E+01 -.184E+02 0.915E+01 0.272E+01 0.166E+01 -.171E+01 0.230E-02 0.368E-02 -.860E-03
-.679E+01 -.177E+01 -.465E+01 0.688E+01 0.176E+01 0.446E+01 -.269E-01 -.428E-02 0.224E+00 -.431E-02 0.355E-02 -.372E-02
-.675E+01 0.395E+01 0.274E+01 0.687E+01 -.427E+01 -.263E+01 -.147E+00 0.371E+00 -.159E+00 0.265E-02 -.946E-03 0.533E-02
0.417E+00 0.397E+01 0.192E+00 -.352E+00 -.397E+01 -.185E+00 -.551E-01 -.576E-02 -.355E-02 0.169E-03 0.578E-02 -.441E-02
0.303E+02 -.166E+02 0.446E+01 -.328E+02 0.185E+02 -.350E+01 0.259E+01 -.191E+01 -.927E+00 -.941E-02 0.514E-02 -.847E-02
0.279E+01 0.573E+01 0.328E+01 -.252E+01 -.539E+01 -.296E+01 -.247E+00 -.322E+00 -.347E+00 -.336E-02 -.118E-01 -.430E-02
-.770E+01 0.688E+01 0.622E+01 0.998E+01 -.888E+01 -.670E+01 -.225E+01 0.200E+01 0.465E+00 -.300E-02 0.107E-03 -.150E-02
-.301E+01 -.114E+01 0.167E+01 0.298E+01 0.116E+01 -.166E+01 -.196E-01 0.271E-01 -.198E-01 -.666E-03 0.709E-03 -.819E-03
-.189E+02 -.319E+01 0.604E+01 0.214E+02 0.430E+01 -.698E+01 -.255E+01 -.109E+01 0.920E+00 0.301E-03 -.438E-03 0.375E-03
0.126E+01 0.326E+00 -.127E+01 -.120E+01 -.401E+00 0.129E+01 -.208E-01 0.565E-02 -.198E-01 0.215E-02 0.745E-03 0.316E-02
-.161E+01 -.167E+01 0.167E+01 0.154E+01 0.176E+01 -.170E+01 0.426E-02 0.370E-01 0.569E-01 -.172E-02 0.163E-02 0.451E-03
-.441E+01 -.451E+01 0.963E+00 0.439E+01 0.443E+01 -.989E+00 -.218E-01 0.106E+00 -.279E-01 -.429E-03 0.696E-03 -.156E-02
-.219E+01 -.143E+01 -.314E+01 0.221E+01 0.145E+01 0.312E+01 0.226E-02 0.642E-02 0.368E-01 0.110E-02 -.776E-03 0.162E-02
0.172E+01 -.715E+00 -.193E+01 -.171E+01 0.660E+00 0.193E+01 -.213E-01 0.264E-01 -.500E-02 0.704E-04 -.972E-03 0.399E-03
0.574E+01 0.559E+00 0.183E+00 -.574E+01 -.608E+00 -.165E+00 -.172E-01 0.216E-01 -.226E-01 -.120E-02 -.370E-03 -.111E-02
0.257E+01 0.185E+00 -.202E+01 -.259E+01 -.204E+00 0.197E+01 -.134E-01 -.269E-01 0.670E-02 -.986E-03 0.134E-02 0.100E-03
-.110E+01 -.608E+00 0.435E+00 0.110E+01 0.670E+00 -.448E+00 -.411E-02 -.303E-01 0.303E-02 0.850E-03 -.430E-03 0.581E-03
0.148E+01 -.160E+00 0.107E+01 -.150E+01 0.131E+00 -.109E+01 0.923E-02 0.143E-02 -.821E-02 0.178E-02 -.153E-02 0.726E-03
0.127E+01 -.141E+01 -.279E+01 -.132E+01 0.139E+01 0.274E+01 0.306E-01 0.354E-01 0.163E-01 -.483E-03 -.800E-03 0.266E-02
0.247E+01 0.349E+00 -.217E+01 -.241E+01 -.324E+00 0.212E+01 -.280E-01 -.333E-01 0.605E-02 0.124E-02 -.105E-02 -.840E-03
0.457E+01 -.215E+00 0.829E+00 -.452E+01 0.135E+00 -.751E+00 0.117E-01 0.330E-01 -.442E-01 0.145E-02 -.178E-02 -.941E-03
-.147E+01 0.347E+00 -.107E+01 0.154E+01 -.428E+00 0.113E+01 0.100E-01 0.815E-01 0.148E-01 0.465E-03 -.107E-02 0.245E-02
-.163E+01 -.169E+01 -.253E+01 0.159E+01 0.172E+01 0.251E+01 -.232E-01 -.475E-01 0.317E-01 -.156E-02 -.109E-02 0.447E-04
0.443E+01 -.863E+00 0.330E+01 -.440E+01 0.911E+00 -.330E+01 0.237E-01 -.339E-01 0.280E-01 0.185E-02 0.600E-03 -.139E-02
-.447E+01 0.156E+01 0.333E+01 0.448E+01 -.157E+01 -.328E+01 -.367E-01 -.427E-01 0.923E-02 0.267E-03 -.763E-03 0.787E-04
-----------------------------------------------------------------------------------------------
-.458E+00 -.219E+00 0.141E+01 0.124E-13 -.555E-14 -.933E-14 0.477E+00 0.219E+00 -.140E+01 -.178E-01 -.101E-01 -.164E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.41293 12.42577 6.07495 0.006629 -0.012139 -0.007628
14.48926 7.02198 9.68083 0.015302 0.057995 0.092397
6.76850 5.38357 5.10920 -0.029782 -0.013860 -0.000953
1.95747 3.40055 11.65614 0.008690 0.010419 -0.027296
4.42026 1.07981 5.34603 -0.028075 -0.021015 -0.014967
7.53219 2.83426 10.49438 0.059779 -0.008168 0.032900
4.87957 -0.93359 12.00828 -0.022696 0.056671 -0.045372
10.04864 0.21520 6.70150 0.010244 0.001418 -0.000793
-0.02121 8.52996 3.74493 0.025612 -0.045566 0.026988
2.87393 5.42691 4.28407 0.019895 0.001392 -0.029847
1.11474 7.52450 3.49006 0.029628 -0.000839 -0.015107
8.12742 7.82059 1.74832 -0.054679 0.044095 -0.018453
5.77126 1.64494 4.86507 -0.034295 0.016016 -0.022654
11.83748 12.48925 11.54690 0.042794 -0.068081 0.005989
1.83491 8.21877 0.26625 -0.068310 0.122829 0.029322
4.65882 8.68994 4.07526 -0.036183 0.025411 -0.054700
3.66804 7.40274 8.27483 0.022396 0.027627 0.017092
10.48754 8.96569 10.59055 -0.011643 -0.028664 -0.002628
14.27493 4.34530 5.37409 -0.024016 -0.027118 -0.005957
13.21663 2.80305 8.71059 -0.035690 -0.043543 -0.038281
10.59772 5.00063 6.12333 -0.002602 0.031439 -0.010103
11.87453 3.29668 2.33572 -0.005562 -0.028594 -0.029307
-0.07131 11.00350 9.87111 -0.025838 0.007444 -0.035016
11.25736 5.21397 10.93305 0.028529 -0.008847 -0.042603
12.23816 8.22580 6.87760 0.066049 -0.047947 0.033132
6.74591 9.71260 8.11518 0.086256 -0.000711 0.078666
7.87868 6.72386 8.93527 -0.071336 -0.018952 0.005837
12.57157 -0.80222 3.00487 0.049774 0.015885 0.021717
8.03347 1.82487 3.03858 -0.020870 -0.044598 0.057628
-----------------------------------------------------------------------------------
total drift: 0.001176 -0.010344 -0.000025
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.9854660254 eV
energy without entropy= -20.3980120620 energy(sigma->0) = -20.78964804
d Force =-0.5569051E-01[-0.530E-01,-0.584E-01] d Energy =-0.5596999E-01 0.279E-03
d Force = 0.1246074E+01[ 0.121E+01, 0.129E+01] d Ewald = 0.1246297E+01-0.224E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.595E-02 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 177.6190
eigenvalue spectrum of G is857.3044857.3044349.4912 80.7488 80.7488 46.3417 46.3417 6.9116 32.7058 32.7058
18.7380 18.7380 27.0521 31.5343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2415423E-01 (-0.1161116E+01)
number of electron 64.0000046 magnetization
augmentation part -0.5300973 magnetization
free energy = -0.209613119825E+02 energy without entropy= -0.203801783242E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.5214240E+00 (-0.1307380E+00)
number of electron 64.0000004 magnetization
augmentation part -1.2094982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0183
0.0183
free energy = -0.214827360100E+02 energy without entropy= -0.209287569723E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) : 0.4970065E+00 (-0.8489396E-01)
number of electron 64.0000046 magnetization
augmentation part -0.6336140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0331
0.0476 0.0185
free energy = -0.209857295380E+02 energy without entropy= -0.204085501361E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3106395E-01 (-0.2888131E-01)
number of electron 64.0000047 magnetization
augmentation part -0.4542114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0750
0.1808 0.0272 0.0170
free energy = -0.210167934858E+02 energy without entropy= -0.204480796156E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.2327294E-01 (-0.1652368E-01)
number of electron 64.0000045 magnetization
augmentation part -0.5437516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0933
0.2768 0.0542 0.0171 0.0251
free energy = -0.209935205486E+02 energy without entropy= -0.204308361377E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.4550973E-01 (-0.2297866E-01)
number of electron 64.0000039 magnetization
augmentation part -0.6986887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1324
0.5134 0.0852 0.0270 0.0171 0.0195
free energy = -0.210390302750E+02 energy without entropy= -0.204386032152E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5287217E-01 (-0.2268181E-01)
number of electron 64.0000044 magnetization
augmentation part -0.5546531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1315
0.5585 0.1017 0.0655 0.0270 0.0171 0.0193
free energy = -0.209861581085E+02 energy without entropy= -0.203945473664E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 8) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.2853880E-01 (-0.1300758E-01)
number of electron 64.0000050 magnetization
augmentation part -0.5000156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1283
0.5909 0.1494 0.0765 0.0271 0.0194 0.0169 0.0179
free energy = -0.210146969084E+02 energy without entropy= -0.204557100661E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3434537E-01 (-0.9629247E-02)
number of electron 64.0000045 magnetization
augmentation part -0.5498196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1372
0.5430 0.2855 0.1128 0.0750 0.0271 0.0195 0.0170 0.0176
free energy = -0.209803515414E+02 energy without entropy= -0.203944257593E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6938927E-02 (-0.1329597E-02)
number of electron 64.0000046 magnetization
augmentation part -0.5437100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1622
0.5296 0.5296 0.1406 0.1047 0.0740 0.0271 0.0195 0.0170 0.0176
free energy = -0.209872904682E+02 energy without entropy= -0.204012197527E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 11) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2218104E-03 (-0.7831798E-03)
number of electron 64.0000045 magnetization
augmentation part -0.5429774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1893
0.6666 0.6666 0.1870 0.1280 0.0896 0.0740 0.0271 0.0195 0.0170 0.0176
free energy = -0.209875122787E+02 energy without entropy= -0.204002967569E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5799520E-03 (-0.4077359E-03)
number of electron 64.0000046 magnetization
augmentation part -0.5446285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2246
0.8440 0.8440 0.2720 0.1594 0.1139 0.0743 0.0820 0.0271 0.0195 0.0170
0.0176
free energy = -0.209869323267E+02 energy without entropy= -0.204006628952E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1402947E-03 (-0.1957391E-03)
number of electron 64.0000046 magnetization
augmentation part -0.5480798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2752
1.1122 1.1122 0.4024 0.1964 0.1349 0.1074 0.0817 0.0741 0.0271 0.0195
0.0170 0.0176
free energy = -0.209867920320E+02 energy without entropy= -0.203989769404E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1298822E-03 (-0.1530765E-03)
number of electron 64.0000045 magnetization
augmentation part -0.5473216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3001
1.3601 1.2515 0.4923 0.2183 0.1418 0.1122 0.0739 0.0869 0.0829 0.0271
0.0195 0.0170 0.0176
free energy = -0.209869219141E+02 energy without entropy= -0.203996513630E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 15) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.5668758E-04 (-0.1180985E-03)
number of electron 64.0000045 magnetization
augmentation part -0.5497091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3025
1.7220 1.0633 0.5152 0.2330 0.1396 0.1396 0.1093 0.0271 0.0195 0.0170
0.0176 0.0826 0.0743 0.0743
free energy = -0.209868652266E+02 energy without entropy= -0.203982439101E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9054668E-04 (-0.5446756E-04)
number of electron 64.0000045 magnetization
augmentation part -0.5513466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3181
1.9161 0.9898 0.4807 0.4807 0.2093 0.1527 0.1248 0.1065 0.0271 0.0195
0.0170 0.0176 0.0819 0.0748 0.0728
free energy = -0.209867746799E+02 energy without entropy= -0.203981289572E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.6154778E-04 (-0.3042352E-04)
number of electron 64.0000045 magnetization
augmentation part -0.5519929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3417
2.1178 0.8868 0.8868 0.5358 0.2162 0.1584 0.0271 0.0195 0.0170 0.0176
0.1284 0.1224 0.1037 0.0822 0.0742 0.0727
free energy = -0.209868362277E+02 energy without entropy= -0.203976831072E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 18) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) : 0.2962537E-04 (-0.1521156E-04)
number of electron 64.0000045 magnetization
augmentation part -0.5512696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3424
2.1716 0.9441 0.9441 0.5373 0.2014 0.2014 0.1476 0.1476 0.0271 0.0195
0.0170 0.0176 0.1099 0.1049 0.0820 0.0744 0.0727
free energy = -0.209868066023E+02 energy without entropy= -0.203978562811E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 19) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) :-0.2562580E-05 (-0.6985312E-05)
number of electron 64.0000045 magnetization
augmentation part -0.5512696 magnetization
free energy = -0.209868091649E+02 energy without entropy= -0.203980350552E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.7990 2 -74.0042 3 -73.9840 4 -96.2156 5 -95.6663
6 -96.0987 7 -96.1031 8 -96.3166 9 -95.7303 10 -78.8775
11 -40.8556 12 -40.5273 13 -41.0550 14 -40.5963 15 -40.2449
16 -40.4907 17 -40.6125 18 -40.7035 19 -40.7318 20 -40.5984
21 -40.6798 22 -40.6187 23 -40.6265 24 -40.6705 25 -40.5047
26 -40.2908 27 -40.6469 28 -40.3636 29 -40.1369
E-fermi : -4.7847 XC(G=0): -3.4240 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6299 2.00000
2 -16.2693 2.00000
3 -16.2625 2.00000
4 -16.2152 2.00000
5 -12.5642 2.00000
6 -12.4463 2.00000
7 -11.7274 2.00000
8 -11.7207 2.00000
9 -11.6546 2.00000
10 -11.6013 2.00000
11 -7.2280 2.00000
12 -7.0739 2.00000
13 -5.2928 2.00193
14 -5.2230 2.00820
15 -5.1830 2.01642
16 -5.0898 2.05297
17 -5.0619 2.06453
18 -5.0379 2.07042
19 -5.0280 2.07090
20 -5.0150 2.06909
21 -4.9425 1.97433
22 -4.9325 1.94569
23 -4.9202 1.90376
24 -4.8878 1.75713
25 -4.8763 1.69244
26 -4.8674 1.63817
27 -4.8598 1.58874
28 -4.8495 1.51834
29 -4.8174 1.27296
30 -4.8102 1.21427
31 -4.8033 1.15666
32 -4.7960 1.09613
33 -4.7841 0.99545
34 -4.7629 0.81738
35 -4.7597 0.79025
36 -4.7456 0.67613
37 -4.7217 0.49550
38 -4.7089 0.40733
39 -4.6938 0.31211
40 -4.6868 0.27184
41 -4.6704 0.18644
42 -4.6554 0.12044
43 -4.6509 0.10312
44 -4.6334 0.04389
45 -4.6166 0.00060
46 -4.6016 -0.02784
47 -4.5701 -0.06225
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6298 2.00000
2 -16.2693 2.00000
3 -16.2625 2.00000
4 -16.2152 2.00000
5 -12.5642 2.00000
6 -12.4463 2.00000
7 -11.7274 2.00000
8 -11.7207 2.00000
9 -11.6546 2.00000
10 -11.6014 2.00000
11 -7.2279 2.00000
12 -7.0738 2.00000
13 -5.3054 2.00144
14 -5.2403 2.00589
15 -5.1412 2.03022
16 -5.1217 2.03839
17 -5.0760 2.05906
18 -5.0463 2.06901
19 -5.0356 2.07065
20 -4.9603 2.01493
21 -4.9441 1.97863
22 -4.9265 1.92595
23 -4.9162 1.88848
24 -4.8966 1.80217
25 -4.8687 1.64666
26 -4.8655 1.62641
27 -4.8470 1.50057
28 -4.8298 1.37117
29 -4.8227 1.31543
30 -4.8057 1.17720
31 -4.7997 1.12688
32 -4.7874 1.02329
33 -4.7785 0.94791
34 -4.7599 0.79190
35 -4.7535 0.73990
36 -4.7411 0.64089
37 -4.7315 0.56694
38 -4.7236 0.50885
39 -4.7082 0.40254
40 -4.6967 0.32917
41 -4.6757 0.21280
42 -4.6652 0.16250
43 -4.6327 0.04189
44 -4.6273 0.02686
45 -4.6124 -0.00827
46 -4.5979 -0.03367
47 -4.5898 -0.04448
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6298 2.00000
2 -16.2693 2.00000
3 -16.2625 2.00000
4 -16.2152 2.00000
5 -12.5641 2.00000
6 -12.4463 2.00000
7 -11.7274 2.00000
8 -11.7207 2.00000
9 -11.6547 2.00000
10 -11.6013 2.00000
11 -7.2280 2.00000
12 -7.0738 2.00000
13 -5.2857 2.00226
14 -5.2082 2.01073
15 -5.1662 2.02129
16 -5.1562 2.02462
17 -5.0830 2.05602
18 -5.0462 2.06903
19 -5.0202 2.07019
20 -4.9791 2.04403
21 -4.9488 1.99043
22 -4.9340 1.95022
23 -4.8967 1.80268
24 -4.8874 1.75500
25 -4.8794 1.71055
26 -4.8638 1.61510
27 -4.8522 1.53712
28 -4.8346 1.40831
29 -4.8280 1.35712
30 -4.8111 1.22163
31 -4.7973 1.10631
32 -4.7901 1.04615
33 -4.7785 0.94800
34 -4.7642 0.82807
35 -4.7472 0.68932
36 -4.7297 0.55374
37 -4.7274 0.53664
38 -4.7210 0.49046
39 -4.7085 0.40464
40 -4.6855 0.26420
41 -4.6753 0.21042
42 -4.6655 0.16354
43 -4.6393 0.06226
44 -4.6301 0.03453
45 -4.6216 0.01237
46 -4.6165 0.00038
47 -4.5630 -0.06604
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6297 2.00000
2 -16.2692 2.00000
3 -16.2624 2.00000
4 -16.2151 2.00000
5 -12.5641 2.00000
6 -12.4463 2.00000
7 -11.7274 2.00000
8 -11.7207 2.00000
9 -11.6547 2.00000
10 -11.6013 2.00000
11 -7.2279 2.00000
12 -7.0737 2.00000
13 -5.2922 2.00195
14 -5.2367 2.00632
15 -5.1764 2.01822
16 -5.1318 2.03402
17 -5.0759 2.05910
18 -5.0411 2.06998
19 -5.0108 2.06782
20 -4.9870 2.05263
21 -4.9454 1.98190
22 -4.9254 1.92231
23 -4.9003 1.81986
24 -4.8774 1.69912
25 -4.8644 1.61882
26 -4.8548 1.55528
27 -4.8461 1.49367
28 -4.8223 1.31258
29 -4.8157 1.25890
30 -4.8056 1.17611
31 -4.7986 1.11734
32 -4.7850 1.00297
33 -4.7828 0.98385
34 -4.7685 0.86391
35 -4.7626 0.81481
36 -4.7402 0.63396
37 -4.7349 0.59328
38 -4.7186 0.47337
39 -4.7136 0.43839
40 -4.7044 0.37750
41 -4.6773 0.22081
42 -4.6652 0.16219
43 -4.6422 0.07177
44 -4.6313 0.03788
45 -4.6285 0.03001
46 -4.5916 -0.04223
47 -4.5716 -0.06131
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002
0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176
0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003
0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.002
-0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.462
total augmentation occupancy for first ion, spin component: 1
2.701 -0.324 -0.012 -0.012 0.016 0.001 0.001 -0.003
-0.324 0.041 0.010 0.008 -0.011 -0.000 -0.000 0.000
-0.012 0.010 1.017 0.026 0.014 -0.001 -0.001 -0.000
-0.012 0.008 0.026 1.003 -0.008 -0.001 -0.001 0.001
0.016 -0.011 0.014 -0.008 1.028 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.97308 -188.72486 -342.35044 -37.85448 -12.39448 3.52987
Hartree 327.37247 389.18763 261.27375 -26.31730 -11.29834 11.56449
E(xc) -193.35678 -193.24929 -193.37400 0.01571 -0.06982 -0.01222
Local -721.26100 -833.00897 -541.69249 68.24736 24.34953 -6.82698
n-local 173.50962 167.72409 164.05170 -1.80918 0.02947 -3.84358
augment -34.81462 -33.50891 -32.47882 0.38965 0.03318 1.00990
Kinetic 668.51115 668.20539 665.07963 -3.00284 0.74850 -5.22436
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5429469 -17.9056354 -14.0213752 -0.3310855 1.3980389 0.1971158
in kB -11.5289616 -13.2814829 -10.4003377 -0.2455822 1.0369936 0.1462104
external PRESSURE = -11.7369274 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.115E+02 -.382E+00 -.449E+01 -.117E+02 0.594E+00 0.463E+01 0.136E+00 -.247E+00 -.128E+00 0.116E-01 0.129E-01 -.140E-01
0.982E+01 -.176E+01 -.379E+01 -.999E+01 0.189E+01 0.354E+01 0.193E+00 -.749E-01 0.351E+00 0.432E-02 -.150E-01 0.810E-02
-.284E+02 -.840E+01 -.858E+00 0.284E+02 0.871E+01 0.750E+00 0.208E-01 -.316E+00 0.116E+00 -.112E-01 -.403E-02 -.559E-02
0.136E+01 0.596E+01 0.327E+01 -.152E+01 -.593E+01 -.307E+01 0.120E+00 0.129E-02 -.239E+00 0.693E-02 0.386E-02 0.899E-02
0.586E+01 0.165E+02 -.741E+01 -.866E+01 -.181E+02 0.909E+01 0.280E+01 0.165E+01 -.171E+01 0.236E-02 0.144E-01 -.499E-02
-.649E+01 -.165E+01 -.460E+01 0.649E+01 0.161E+01 0.440E+01 0.972E-01 0.411E-01 0.224E+00 -.418E-02 0.560E-02 0.649E-02
-.679E+01 0.370E+01 0.291E+01 0.693E+01 -.394E+01 -.283E+01 -.189E+00 0.248E+00 -.106E+00 0.229E-02 0.434E-02 0.100E-02
0.554E+00 0.385E+01 0.174E+00 -.461E+00 -.380E+01 -.225E+00 -.945E-01 -.834E-01 0.756E-01 -.686E-02 0.100E-01 -.254E-04
0.302E+02 -.166E+02 0.469E+01 -.329E+02 0.185E+02 -.373E+01 0.259E+01 -.183E+01 -.905E+00 0.578E-02 -.158E-01 -.898E-02
0.251E+01 0.595E+01 0.324E+01 -.223E+01 -.559E+01 -.292E+01 -.292E+00 -.360E+00 -.344E+00 0.840E-02 -.128E-01 -.621E-02
-.785E+01 0.682E+01 0.599E+01 0.102E+02 -.884E+01 -.644E+01 -.226E+01 0.201E+01 0.435E+00 0.236E-02 -.500E-02 -.818E-03
-.298E+01 -.113E+01 0.164E+01 0.294E+01 0.115E+01 -.164E+01 -.200E-01 0.273E-01 -.202E-01 -.128E-02 -.266E-02 0.161E-05
-.190E+02 -.309E+01 0.591E+01 0.215E+02 0.416E+01 -.683E+01 -.256E+01 -.107E+01 0.903E+00 -.555E-02 0.354E-02 0.572E-03
0.130E+01 0.347E+00 -.123E+01 -.123E+01 -.418E+00 0.127E+01 -.200E-01 0.643E-02 -.185E-01 -.216E-02 0.355E-02 0.301E-02
-.164E+01 -.170E+01 0.166E+01 0.157E+01 0.179E+01 -.169E+01 0.569E-02 0.381E-01 0.573E-01 0.172E-02 -.220E-02 0.203E-02
-.437E+01 -.447E+01 0.950E+00 0.436E+01 0.439E+01 -.979E+00 -.206E-01 0.106E+00 -.287E-01 -.171E-03 -.412E-02 -.926E-03
-.226E+01 -.147E+01 -.314E+01 0.227E+01 0.148E+01 0.312E+01 0.183E-02 0.507E-02 0.372E-01 0.264E-02 -.205E-02 -.456E-03
0.172E+01 -.785E+00 -.194E+01 -.171E+01 0.714E+00 0.194E+01 -.214E-01 0.241E-01 -.514E-02 -.201E-02 -.473E-03 0.288E-02
0.588E+01 0.651E+00 0.140E+00 -.587E+01 -.694E+00 -.123E+00 -.162E-01 0.219E-01 -.234E-01 -.119E-02 0.834E-03 -.413E-02
0.261E+01 0.218E+00 -.197E+01 -.262E+01 -.240E+00 0.192E+01 -.116E-01 -.266E-01 0.771E-02 -.146E-02 0.333E-02 0.131E-02
-.105E+01 -.542E+00 0.472E+00 0.105E+01 0.611E+00 -.478E+00 -.436E-02 -.297E-01 0.353E-02 -.120E-02 -.159E-02 -.360E-02
0.152E+01 -.135E+00 0.968E+00 -.153E+01 0.103E+00 -.997E+00 0.920E-02 0.163E-02 -.922E-02 0.185E-03 0.205E-02 0.491E-03
0.122E+01 -.141E+01 -.281E+01 -.128E+01 0.139E+01 0.276E+01 0.307E-01 0.356E-01 0.163E-01 0.878E-03 -.948E-04 0.348E-02
0.248E+01 0.345E+00 -.217E+01 -.243E+01 -.315E+00 0.212E+01 -.297E-01 -.330E-01 0.675E-02 -.872E-03 -.275E-02 0.346E-02
0.452E+01 -.176E+00 0.805E+00 -.448E+01 0.106E+00 -.731E+00 0.964E-02 0.345E-01 -.444E-01 -.678E-04 -.458E-02 -.120E-02
-.137E+01 0.349E+00 -.111E+01 0.146E+01 -.416E+00 0.116E+01 0.126E-01 0.835E-01 0.137E-01 -.286E-02 -.223E-02 0.215E-02
-.156E+01 -.167E+01 -.251E+01 0.152E+01 0.170E+01 0.248E+01 -.228E-01 -.478E-01 0.323E-01 -.280E-02 -.252E-02 0.453E-03
0.453E+01 -.946E+00 0.328E+01 -.450E+01 0.989E+00 -.330E+01 0.267E-01 -.352E-01 0.261E-01 -.115E-02 0.244E-02 -.271E-02
-.441E+01 0.153E+01 0.320E+01 0.443E+01 -.154E+01 -.317E+01 -.378E-01 -.416E-01 0.591E-02 0.357E-04 0.458E-02 -.741E-03
-----------------------------------------------------------------------------------------------
-.467E+00 -.148E+00 0.128E+01 -.977E-14 0.115E-13 -.222E-14 0.452E+00 0.140E+00 -.127E+01 0.455E-02 -.647E-02 -.999E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39295 12.40354 6.07474 -0.000428 -0.021954 -0.003967
14.49432 7.00604 9.68206 0.030634 0.037701 0.104350
6.75762 5.39732 5.11846 -0.030663 -0.005548 0.002211
1.93249 3.43226 11.65110 -0.028819 0.043056 -0.035251
4.41341 1.08733 5.33934 0.001194 0.000639 -0.035657
7.57163 2.85032 10.51475 0.096309 0.007165 0.029290
4.86745 -0.94154 12.02053 -0.039611 0.013206 -0.026411
10.03739 0.19992 6.72128 -0.007739 -0.026651 0.024310
-0.03086 8.53479 3.73712 -0.009588 -0.017504 0.041467
2.85017 5.41855 4.28356 0.000732 -0.010423 -0.027883
1.10829 7.53201 3.49818 0.059080 -0.015155 -0.023493
8.12727 7.82107 1.74745 -0.055566 0.045967 -0.020063
5.77413 1.64103 4.86614 -0.055189 0.002869 -0.008988
11.86021 12.48679 11.55411 0.045609 -0.060184 0.016555
1.83735 8.22149 0.26361 -0.056942 0.128807 0.030238
4.66905 8.68868 4.07721 -0.027109 0.030073 -0.058785
3.65383 7.38126 8.27250 0.014455 0.021481 0.017478
10.47949 8.94503 10.58833 -0.015713 -0.047339 -0.006358
14.29240 4.34417 5.35692 -0.005779 -0.019993 -0.010678
13.22914 2.80698 8.70893 -0.022794 -0.044406 -0.036210
10.59849 5.00669 6.13610 -0.003160 0.038016 -0.006009
11.87493 3.29590 2.31525 -0.006619 -0.027747 -0.038633
-0.05605 10.99752 9.86419 -0.025035 0.011196 -0.038677
11.25446 5.24037 10.95252 0.014557 -0.005362 -0.037783
12.22575 8.23684 6.88348 0.053441 -0.039910 0.027629
6.74764 9.72241 8.10736 0.104173 0.014792 0.068643
7.89502 6.73298 8.92913 -0.065325 -0.021455 0.008875
12.58492 -0.81368 2.99110 0.062834 0.010931 0.007078
8.03646 1.81279 3.02149 -0.026938 -0.042269 0.036722
-----------------------------------------------------------------------------------
total drift: -0.010496 -0.014401 0.002563
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.9868091649 eV
energy without entropy= -20.3980350552 energy(sigma->0) = -20.79055113
d Force = 0.1188437E-02[ 0.638E-02,-0.400E-02] d Energy = 0.1343139E-02-0.155E-03
d Force = 0.4200873E+00[ 0.381E+00, 0.459E+00] d Ewald = 0.4201235E+00-0.362E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.632E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 186.1584
eigenvalue spectrum of G is884.1778884.1778445.8087198.7386 60.8252 60.8252 48.2965 48.2965 7.3672 29.1435
29.1435 34.7202 13.9335 23.4611 23.4611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.7922707E-02 (-0.5403590E-01)
number of electron 64.0000043 magnetization
augmentation part -0.5510037 magnetization
free energy = -0.209947293092E+02 energy without entropy= -0.204066756139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1331084E-01 (-0.4193292E-02)
number of electron 64.0000043 magnetization
augmentation part -0.5397668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0205
0.0205
free energy = -0.210080401456E+02 energy without entropy= -0.204386426035E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) : 0.1486989E-01 (-0.3758758E-02)
number of electron 64.0000043 magnetization
augmentation part -0.5556531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0688
0.1191 0.0184
free energy = -0.209931702539E+02 energy without entropy= -0.204024613557E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3744804E-02 (-0.8295096E-03)
number of electron 64.0000043 magnetization
augmentation part -0.5497082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0715
0.1740 0.0177 0.0226
free energy = -0.209969150580E+02 energy without entropy= -0.204104528686E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 467
total energy-change (2. order) : 0.1665587E-02 (-0.6037118E-03)
number of electron 64.0000043 magnetization
augmentation part -0.5469902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1215
0.3598 0.0896 0.0172 0.0195
free energy = -0.209952494705E+02 energy without entropy= -0.204098289146E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6875500E-03 (-0.3188182E-03)
number of electron 64.0000042 magnetization
augmentation part -0.5626152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1225
0.4386 0.0984 0.0171 0.0195 0.0387
free energy = -0.209959370205E+02 energy without entropy= -0.204058037558E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 7) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.1537692E-03 (-0.2960618E-03)
number of electron 64.0000042 magnetization
augmentation part -0.5491856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1358
0.5614 0.1249 0.0722 0.0171 0.0193 0.0200
free energy = -0.209960907897E+02 energy without entropy= -0.204053825267E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 8) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) : 0.1732122E-03 (-0.3288236E-03)
number of electron 64.0000044 magnetization
augmentation part -0.5229005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1326
0.6186 0.1476 0.0788 0.0288 0.0196 0.0170 0.0179
free energy = -0.209959175775E+02 energy without entropy= -0.204159311423E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 9) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.6128973E-03 (-0.1503373E-03)
number of electron 64.0000042 magnetization
augmentation part -0.5537047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1428
0.5944 0.2655 0.1254 0.0752 0.0275 0.0195 0.0170 0.0177
free energy = -0.209953046802E+02 energy without entropy= -0.204065502201E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1994417E-03 (-0.4162980E-04)
number of electron 64.0000043 magnetization
augmentation part -0.5505145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2091
0.7313 0.7313 0.1509 0.1126 0.0739 0.0275 0.0195 0.0170 0.0177
free energy = -0.209955041219E+02 energy without entropy= -0.204076932520E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 11) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2090229E-04 (-0.2240736E-04)
number of electron 64.0000043 magnetization
augmentation part -0.5512208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2535
0.9894 0.9894 0.1676 0.1305 0.1022 0.0738 0.0275 0.0195 0.0170 0.0177
free energy = -0.209955250242E+02 energy without entropy= -0.204072799087E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 12) ---------------------------------------
eigenvalue-minimisations : 331
total energy-change (2. order) : 0.1441037E-04 (-0.1485140E-04)
number of electron 64.0000043 magnetization
augmentation part -0.5504379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
1.2199 1.2199 0.2330 0.1542 0.1162 0.0734 0.0804 0.0275 0.0195 0.0170
0.0177
free energy = -0.209955106138E+02 energy without entropy= -0.204078465976E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 13) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) : 0.1072019E-04 (-0.1127753E-04)
number of electron 64.0000043 magnetization
augmentation part -0.5509695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3157
1.8233 0.9852 0.3198 0.1703 0.1466 0.1107 0.0773 0.0729 0.0275 0.0195
0.0170 0.0177
free energy = -0.209954998937E+02 energy without entropy= -0.204073566869E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 14) ---------------------------------------
eigenvalue-minimisations : 271
total energy-change (2. order) :-0.2423092E-05 (-0.4800933E-05)
number of electron 64.0000043 magnetization
augmentation part -0.5509695 magnetization
free energy = -0.209955023167E+02 energy without entropy= -0.204076724113E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.7997 2 -74.0044 3 -73.9843 4 -96.2150 5 -95.6685
6 -96.0993 7 -96.1038 8 -96.3168 9 -95.7294 10 -78.8783
11 -40.8580 12 -40.5279 13 -41.0554 14 -40.5969 15 -40.2452
16 -40.4891 17 -40.6117 18 -40.7031 19 -40.7330 20 -40.5979
21 -40.6813 22 -40.6200 23 -40.6281 24 -40.6687 25 -40.5054
26 -40.2913 27 -40.6465 28 -40.3647 29 -40.1355
E-fermi : -4.7850 XC(G=0): -3.4238 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6304 2.00000
2 -16.2694 2.00000
3 -16.2628 2.00000
4 -16.2155 2.00000
5 -12.5654 2.00000
6 -12.4463 2.00000
7 -11.7272 2.00000
8 -11.7205 2.00000
9 -11.6552 2.00000
10 -11.6018 2.00000
11 -7.2292 2.00000
12 -7.0733 2.00000
13 -5.2930 2.00193
14 -5.2239 2.00812
15 -5.1847 2.01607
16 -5.0899 2.05305
17 -5.0629 2.06427
18 -5.0387 2.07036
19 -5.0283 2.07090
20 -5.0144 2.06887
21 -4.9427 1.97433
22 -4.9333 1.94733
23 -4.9207 1.90443
24 -4.8881 1.75741
25 -4.8764 1.69146
26 -4.8678 1.63850
27 -4.8598 1.58673
28 -4.8498 1.51829
29 -4.8178 1.27340
30 -4.8103 1.21215
31 -4.8039 1.15975
32 -4.7964 1.09665
33 -4.7843 0.99423
34 -4.7632 0.81722
35 -4.7600 0.79074
36 -4.7459 0.67659
37 -4.7218 0.49411
38 -4.7090 0.40561
39 -4.6936 0.30933
40 -4.6871 0.27158
41 -4.6705 0.18563
42 -4.6559 0.12130
43 -4.6512 0.10306
44 -4.6336 0.04360
45 -4.6169 0.00077
46 -4.6016 -0.02833
47 -4.5707 -0.06210
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6303 2.00000
2 -16.2694 2.00000
3 -16.2628 2.00000
4 -16.2155 2.00000
5 -12.5654 2.00000
6 -12.4463 2.00000
7 -11.7272 2.00000
8 -11.7205 2.00000
9 -11.6552 2.00000
10 -11.6019 2.00000
11 -7.2291 2.00000
12 -7.0733 2.00000
13 -5.3060 2.00143
14 -5.2412 2.00582
15 -5.1420 2.03001
16 -5.1228 2.03804
17 -5.0766 2.05893
18 -5.0462 2.06909
19 -5.0349 2.07073
20 -4.9609 2.01543
21 -4.9443 1.97845
22 -4.9270 1.92688
23 -4.9167 1.88913
24 -4.8971 1.80305
25 -4.8691 1.64686
26 -4.8660 1.62768
27 -4.8474 1.50103
28 -4.8301 1.37179
29 -4.8228 1.31395
30 -4.8064 1.18017
31 -4.8004 1.13006
32 -4.7880 1.02597
33 -4.7786 0.94649
34 -4.7599 0.78977
35 -4.7535 0.73744
36 -4.7415 0.64148
37 -4.7320 0.56913
38 -4.7240 0.50938
39 -4.7085 0.40207
40 -4.6970 0.32925
41 -4.6757 0.21090
42 -4.6650 0.16020
43 -4.6325 0.04035
44 -4.6278 0.02728
45 -4.6125 -0.00861
46 -4.5987 -0.03294
47 -4.5900 -0.04458
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6303 2.00000
2 -16.2694 2.00000
3 -16.2628 2.00000
4 -16.2155 2.00000
5 -12.5654 2.00000
6 -12.4463 2.00000
7 -11.7273 2.00000
8 -11.7204 2.00000
9 -11.6552 2.00000
10 -11.6018 2.00000
11 -7.2292 2.00000
12 -7.0732 2.00000
13 -5.2861 2.00226
14 -5.2090 2.01063
15 -5.1669 2.02118
16 -5.1576 2.02424
17 -5.0831 2.05613
18 -5.0466 2.06900
19 -5.0207 2.07021
20 -4.9791 2.04359
21 -4.9497 1.99162
22 -4.9344 1.95046
23 -4.8974 1.80467
24 -4.8877 1.75516
25 -4.8796 1.71000
26 -4.8641 1.61500
27 -4.8529 1.53996
28 -4.8350 1.40931
29 -4.8279 1.35442
30 -4.8115 1.22273
31 -4.7974 1.10534
32 -4.7902 1.04421
33 -4.7789 0.94840
34 -4.7645 0.82762
35 -4.7476 0.68959
36 -4.7297 0.55140
37 -4.7276 0.53588
38 -4.7216 0.49255
39 -4.7089 0.40484
40 -4.6855 0.26278
41 -4.6754 0.20938
42 -4.6654 0.16211
43 -4.6393 0.06114
44 -4.6303 0.03412
45 -4.6222 0.01306
46 -4.6165 -0.00015
47 -4.5635 -0.06597
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6302 2.00000
2 -16.2693 2.00000
3 -16.2628 2.00000
4 -16.2155 2.00000
5 -12.5654 2.00000
6 -12.4463 2.00000
7 -11.7272 2.00000
8 -11.7204 2.00000
9 -11.6552 2.00000
10 -11.6018 2.00000
11 -7.2291 2.00000
12 -7.0732 2.00000
13 -5.2928 2.00194
14 -5.2379 2.00621
15 -5.1770 2.01815
16 -5.1328 2.03375
17 -5.0751 2.05956
18 -5.0415 2.06997
19 -5.0113 2.06790
20 -4.9871 2.05243
21 -4.9459 1.98247
22 -4.9259 1.92306
23 -4.9009 1.82121
24 -4.8779 1.70032
25 -4.8649 1.62015
26 -4.8554 1.55728
27 -4.8466 1.49529
28 -4.8225 1.31191
29 -4.8163 1.26151
30 -4.8062 1.17852
31 -4.7991 1.11957
32 -4.7852 1.00200
33 -4.7832 0.98484
34 -4.7688 0.86399
35 -4.7630 0.81559
36 -4.7401 0.63049
37 -4.7352 0.59304
38 -4.7186 0.47115
39 -4.7135 0.43580
40 -4.7045 0.37637
41 -4.6779 0.22225
42 -4.6652 0.16086
43 -4.6428 0.07270
44 -4.6314 0.03744
45 -4.6288 0.03010
46 -4.5915 -0.04275
47 -4.5718 -0.06137
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.180 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176
0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003
0.000 0.000 0.004 -10.180 -0.001 0.006 -13.469 -0.002
-0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.463
total augmentation occupancy for first ion, spin component: 1
2.701 -0.324 -0.012 -0.011 0.016 0.001 0.002 -0.003
-0.324 0.041 0.010 0.008 -0.011 -0.000 -0.000 0.000
-0.012 0.010 1.017 0.027 0.013 -0.001 -0.001 -0.000
-0.011 0.008 0.027 1.002 -0.008 -0.001 -0.001 0.001
0.016 -0.011 0.013 -0.008 1.027 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -241.06017 -188.62953 -342.22552 -37.88094 -12.48850 3.55960
Hartree 327.43496 389.30373 261.34487 -26.35385 -11.43476 11.66309
E(xc) -193.35443 -193.24876 -193.37267 0.01611 -0.07010 -0.01298
Local -721.15975 -833.25088 -541.83469 68.29169 24.59116 -6.95307
n-local 173.46346 167.70311 164.00171 -1.79487 0.03389 -3.85311
augment -34.80671 -33.50524 -32.46953 0.38567 0.03311 1.01179
Kinetic 668.48937 668.26711 665.08302 -3.01488 0.74200 -5.20958
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5239836 -17.8911807 -14.0035134 -0.3510661 1.4067986 0.2057405
in kB -11.5148957 -13.2707612 -10.3870888 -0.2604028 1.0434911 0.1526078
external PRESSURE = -11.7242486 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.115E+02 -.380E+00 -.448E+01 -.117E+02 0.601E+00 0.460E+01 0.135E+00 -.245E+00 -.121E+00 0.844E-02 0.181E-02 0.916E-03
0.986E+01 -.175E+01 -.374E+01 -.100E+02 0.189E+01 0.349E+01 0.201E+00 -.767E-01 0.354E+00 0.608E-02 -.161E-01 0.351E-02
-.284E+02 -.842E+01 -.866E+00 0.284E+02 0.874E+01 0.754E+00 0.239E-01 -.321E+00 0.119E+00 -.654E-02 0.181E-03 -.347E-02
0.135E+01 0.599E+01 0.322E+01 -.150E+01 -.594E+01 -.302E+01 0.112E+00 -.384E-04 -.246E+00 0.260E-02 0.108E-03 -.955E-03
0.586E+01 0.165E+02 -.740E+01 -.865E+01 -.182E+02 0.907E+01 0.279E+01 0.165E+01 -.171E+01 -.321E-02 0.381E-02 -.116E-02
-.649E+01 -.165E+01 -.461E+01 0.650E+01 0.161E+01 0.441E+01 0.935E-01 0.498E-01 0.216E+00 -.628E-02 0.259E-02 0.579E-02
-.678E+01 0.369E+01 0.288E+01 0.694E+01 -.393E+01 -.279E+01 -.190E+00 0.242E+00 -.106E+00 -.541E-02 0.831E-02 -.223E-02
0.569E+00 0.385E+01 0.195E+00 -.480E+00 -.379E+01 -.245E+00 -.984E-01 -.898E-01 0.713E-01 0.464E-03 0.515E-02 0.152E-02
0.303E+02 -.167E+02 0.459E+01 -.329E+02 0.185E+02 -.365E+01 0.259E+01 -.183E+01 -.908E+00 0.738E-02 -.568E-02 -.276E-02
0.250E+01 0.598E+01 0.325E+01 -.221E+01 -.563E+01 -.292E+01 -.292E+00 -.358E+00 -.345E+00 0.482E-02 -.255E-03 -.851E-02
-.785E+01 0.679E+01 0.603E+01 0.102E+02 -.881E+01 -.650E+01 -.227E+01 0.201E+01 0.442E+00 -.109E-04 -.795E-03 0.721E-04
-.298E+01 -.113E+01 0.164E+01 0.295E+01 0.115E+01 -.164E+01 -.201E-01 0.273E-01 -.203E-01 -.509E-03 -.150E-02 -.952E-03
-.190E+02 -.312E+01 0.592E+01 0.215E+02 0.419E+01 -.684E+01 -.255E+01 -.107E+01 0.903E+00 0.144E-02 0.804E-03 -.136E-02
0.130E+01 0.344E+00 -.124E+01 -.123E+01 -.416E+00 0.127E+01 -.202E-01 0.628E-02 -.187E-01 0.746E-03 0.332E-02 0.200E-03
-.164E+01 -.171E+01 0.166E+01 0.157E+01 0.180E+01 -.169E+01 0.562E-02 0.389E-01 0.578E-01 0.120E-02 -.357E-02 -.151E-02
-.438E+01 -.446E+01 0.948E+00 0.437E+01 0.438E+01 -.978E+00 -.211E-01 0.106E+00 -.286E-01 -.100E-02 -.156E-02 -.298E-04
-.226E+01 -.146E+01 -.312E+01 0.227E+01 0.148E+01 0.310E+01 0.189E-02 0.510E-02 0.374E-01 -.637E-03 -.157E-02 0.154E-02
0.172E+01 -.766E+00 -.194E+01 -.172E+01 0.699E+00 0.194E+01 -.211E-01 0.249E-01 -.513E-02 0.264E-03 -.145E-02 0.678E-03
0.588E+01 0.653E+00 0.133E+00 -.587E+01 -.694E+00 -.122E+00 -.166E-01 0.221E-01 -.237E-01 0.902E-03 -.447E-03 -.749E-03
0.261E+01 0.204E+00 -.196E+01 -.262E+01 -.223E+00 0.192E+01 -.121E-01 -.266E-01 0.778E-02 0.170E-02 0.953E-03 0.405E-02
-.106E+01 -.543E+00 0.468E+00 0.106E+01 0.613E+00 -.478E+00 -.429E-02 -.295E-01 0.341E-02 -.892E-03 -.105E-02 -.102E-03
0.152E+01 -.138E+00 0.979E+00 -.154E+01 0.107E+00 -.100E+01 0.936E-02 0.157E-02 -.878E-02 0.540E-05 0.957E-03 -.326E-02
0.123E+01 -.141E+01 -.283E+01 -.128E+01 0.138E+01 0.277E+01 0.303E-01 0.354E-01 0.159E-01 0.181E-02 0.169E-02 0.126E-02
0.247E+01 0.334E+00 -.216E+01 -.243E+01 -.308E+00 0.211E+01 -.300E-01 -.337E-01 0.635E-02 0.152E-02 -.150E-02 0.198E-02
0.452E+01 -.171E+00 0.798E+00 -.448E+01 0.960E-01 -.728E+00 0.977E-02 0.340E-01 -.446E-01 0.437E-03 -.241E-03 0.142E-02
-.136E+01 0.365E+00 -.110E+01 0.145E+01 -.429E+00 0.115E+01 0.129E-01 0.838E-01 0.138E-01 -.312E-02 -.167E-02 0.120E-02
-.157E+01 -.168E+01 -.251E+01 0.153E+01 0.170E+01 0.249E+01 -.231E-01 -.483E-01 0.325E-01 -.138E-02 -.141E-02 0.154E-02
0.453E+01 -.937E+00 0.329E+01 -.449E+01 0.981E+00 -.330E+01 0.262E-01 -.349E-01 0.265E-01 0.359E-04 0.162E-02 -.149E-02
-.442E+01 0.154E+01 0.322E+01 0.443E+01 -.154E+01 -.318E+01 -.377E-01 -.415E-01 0.662E-02 0.303E-03 0.156E-02 -.197E-02
-----------------------------------------------------------------------------------------------
-.463E+00 -.143E+00 0.127E+01 0.000E+00 0.155E-14 0.311E-14 0.438E+00 0.130E+00 -.127E+01 0.112E-01 -.589E-02 -.482E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39227 12.40354 6.07810 -0.001081 -0.021295 -0.000696
14.49815 7.00829 9.68914 0.034558 0.038088 0.106008
6.75692 5.39508 5.11977 -0.029569 -0.007259 0.003841
1.93115 3.43350 11.64564 -0.033271 0.044544 -0.039030
4.41318 1.08637 5.33841 0.002531 0.001691 -0.035405
7.57457 2.85079 10.51516 0.096092 0.008659 0.026294
4.86633 -0.93943 12.01474 -0.040511 0.011368 -0.025530
10.03848 0.19546 6.72007 -0.008478 -0.028511 0.023278
-0.02725 8.53152 3.73817 -0.010167 -0.019622 0.037999
2.85089 5.41820 4.28259 0.001008 -0.009682 -0.027616
1.11208 7.53059 3.49584 0.064404 -0.020192 -0.024616
8.12347 7.82354 1.74681 -0.055688 0.046492 -0.020146
5.77240 1.64333 4.86482 -0.056752 0.003553 -0.008519
11.85917 12.48342 11.55559 0.045020 -0.060947 0.015450
1.83508 8.23197 0.26622 -0.056681 0.129978 0.031213
4.66511 8.69120 4.07441 -0.027975 0.031543 -0.058540
3.65493 7.38264 8.27640 0.013228 0.020203 0.018460
10.48081 8.94714 10.58791 -0.014335 -0.042840 -0.005715
14.29033 4.34432 5.35391 -0.006699 -0.018667 -0.012869
13.22461 2.80415 8.71033 -0.023812 -0.044501 -0.034101
10.59656 5.00911 6.13434 -0.003164 0.039858 -0.005988
11.87649 3.29309 2.31812 -0.005188 -0.028179 -0.035914
-0.06054 10.99824 9.85890 -0.025194 0.011271 -0.040618
11.25501 5.23434 10.94558 0.013225 -0.008533 -0.039082
12.23125 8.23223 6.88287 0.052102 -0.040991 0.026867
6.75788 9.72583 8.11218 0.106738 0.017916 0.068075
7.88818 6.73101 8.92948 -0.065785 -0.023542 0.008920
12.58691 -0.81184 2.99574 0.061740 0.011754 0.009293
8.03495 1.81127 3.02568 -0.026296 -0.042160 0.038686
-----------------------------------------------------------------------------------
total drift: -0.013589 -0.018553 -0.003243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.9955023167 eV
energy without entropy= -20.4076724113 energy(sigma->0) = -20.79955901
d Force = 0.8701785E-02[ 0.884E-02, 0.857E-02] d Energy = 0.8693152E-02 0.863E-05
d Force =-0.1331610E+00[-0.134E+00,-0.132E+00] d Ewald =-0.1331617E+00 0.706E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.646E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 173.8839
eigenvalue spectrum of G is686.3313686.3313644.3425194.7587 73.3575 73.3575 41.6115 38.3312 38.3312 30.8759
30.8759 6.8707 14.2535 24.3152 24.3152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1628046E-02 (-0.3217953E+00)
number of electron 64.0000038 magnetization
augmentation part -0.5552011 magnetization
free energy = -0.209938718472E+02 energy without entropy= -0.204090890929E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1048546E+00 (-0.3049102E-01)
number of electron 64.0000041 magnetization
augmentation part -0.4372760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0249
0.0249
free energy = -0.210987264112E+02 energy without entropy= -0.205639110651E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) : 0.1019990E+00 (-0.2735387E-01)
number of electron 64.0000039 magnetization
augmentation part -0.5190014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0527
0.0852 0.0201
free energy = -0.209967273918E+02 energy without entropy= -0.204159918970E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1680580E-01 (-0.6791407E-02)
number of electron 64.0000036 magnetization
augmentation part -0.6235412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0793
0.1940 0.0253 0.0186
free energy = -0.210135331888E+02 energy without entropy= -0.204297840944E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1163411E-01 (-0.6684246E-02)
number of electron 64.0000034 magnetization
augmentation part -0.6012330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0792
0.2412 0.0359 0.0176 0.0222
free energy = -0.210018990836E+02 energy without entropy= -0.204052386988E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3751600E-03 (-0.3663723E-02)
number of electron 64.0000041 magnetization
augmentation part -0.4963247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1355
0.4930 0.1185 0.0285 0.0203 0.0171
free energy = -0.210022742436E+02 energy without entropy= -0.204401681251E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5859920E-03 (-0.2155372E-02)
number of electron 64.0000038 magnetization
augmentation part -0.5677355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1554
0.6397 0.1469 0.0804 0.0282 0.0203 0.0171
free energy = -0.210016882516E+02 energy without entropy= -0.204087538678E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 8) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) : 0.2350643E-03 (-0.1295403E-02)
number of electron 64.0000036 magnetization
augmentation part -0.5612824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1399
0.6539 0.1522 0.0843 0.0283 0.0171 0.0203 0.0231
free energy = -0.210014531873E+02 energy without entropy= -0.204124635404E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 9) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.1616431E-02 (-0.8233393E-03)
number of electron 64.0000039 magnetization
augmentation part -0.5407030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1419
0.6463 0.2052 0.1229 0.0773 0.0281 0.0203 0.0171 0.0177
free energy = -0.209998367559E+02 energy without entropy= -0.204191265135E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 10) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) : 0.2118682E-04 (-0.2604719E-03)
number of electron 64.0000038 magnetization
augmentation part -0.5499587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1715
0.5677 0.5677 0.1464 0.1035 0.0752 0.0281 0.0203 0.0171 0.0176
free energy = -0.209998155690E+02 energy without entropy= -0.204147227108E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1898047E-03 (-0.1260797E-03)
number of electron 64.0000038 magnetization
augmentation part -0.5508100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2127
0.7924 0.7924 0.1529 0.1357 0.0964 0.0744 0.0281 0.0203 0.0171 0.0176
free energy = -0.210000053737E+02 energy without entropy= -0.204150863769E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.3995549E-04 (-0.1057814E-03)
number of electron 64.0000038 magnetization
augmentation part -0.5490593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2709
1.1249 1.1249 0.2306 0.1525 0.1078 0.0828 0.0736 0.0281 0.0203 0.0171
0.0176
free energy = -0.209999654182E+02 energy without entropy= -0.204159405905E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.7564035E-04 (-0.6057209E-04)
number of electron 64.0000038 magnetization
augmentation part -0.5501706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2884
1.3880 1.1456 0.2826 0.1621 0.1388 0.1055 0.0809 0.0736 0.0281 0.0203
0.0171 0.0176
free energy = -0.209998897779E+02 energy without entropy= -0.204147292570E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2004864E-05 (-0.3028568E-04)
number of electron 64.0000038 magnetization
augmentation part -0.5505075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3110
1.8477 1.0061 0.3972 0.2079 0.1488 0.1089 0.0918 0.0779 0.0734 0.0281
0.0203 0.0171 0.0176
free energy = -0.209998877730E+02 energy without entropy= -0.204149548602E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 15) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.8760340E-05 (-0.2525756E-04)
number of electron 64.0000038 magnetization
augmentation part -0.5515266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3199
2.0568 0.9619 0.5188 0.2288 0.1437 0.1437 0.1093 0.0837 0.0754 0.0729
0.0281 0.0203 0.0171 0.0176
free energy = -0.209998965334E+02 energy without entropy= -0.204143769192E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 16) ---------------------------------------
eigenvalue-minimisations : 371
total energy-change (2. order) : 0.1208103E-04 (-0.8554780E-05)
number of electron 64.0000038 magnetization
augmentation part -0.5512905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3130
2.0993 0.9467 0.5473 0.2309 0.1575 0.1575 0.1372 0.1049 0.0826 0.0760
0.0723 0.0281 0.0203 0.0171 0.0176
free energy = -0.209998844523E+02 energy without entropy= -0.204145282920E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 17) ---------------------------------------
eigenvalue-minimisations : 299
total energy-change (2. order) : 0.2073523E-05 (-0.4605975E-05)
number of electron 64.0000038 magnetization
augmentation part -0.5512905 magnetization
free energy = -0.209998823788E+02 energy without entropy= -0.204146649463E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8004 2 -74.0075 3 -73.9863 4 -96.2180 5 -95.6688
6 -96.0967 7 -96.1030 8 -96.3187 9 -95.7283 10 -78.8802
11 -40.8493 12 -40.5290 13 -41.0588 14 -40.5950 15 -40.2389
16 -40.4953 17 -40.6119 18 -40.7085 19 -40.7305 20 -40.5957
21 -40.6803 22 -40.6189 23 -40.6339 24 -40.6753 25 -40.5098
26 -40.2900 27 -40.6468 28 -40.3638 29 -40.1381
E-fermi : -4.7858 XC(G=0): -3.4237 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6314 2.00000
2 -16.2707 2.00000
3 -16.2639 2.00000
4 -16.2163 2.00000
5 -12.5674 2.00000
6 -12.4409 2.00000
7 -11.7290 2.00000
8 -11.7214 2.00000
9 -11.6553 2.00000
10 -11.5993 2.00000
11 -7.2308 2.00000
12 -7.0710 2.00000
13 -5.2924 2.00200
14 -5.2223 2.00849
15 -5.1856 2.01604
16 -5.0899 2.05347
17 -5.0666 2.06328
18 -5.0402 2.07028
19 -5.0276 2.07084
20 -5.0159 2.06903
21 -4.9439 1.97506
22 -4.9342 1.94734
23 -4.9210 1.90249
24 -4.8888 1.75626
25 -4.8773 1.69142
26 -4.8684 1.63718
27 -4.8620 1.59568
28 -4.8509 1.51977
29 -4.8194 1.27986
30 -4.8116 1.21583
31 -4.8046 1.15831
32 -4.7970 1.09424
33 -4.7847 0.99064
34 -4.7639 0.81571
35 -4.7604 0.78706
36 -4.7470 0.67839
37 -4.7226 0.49326
38 -4.7097 0.40440
39 -4.6942 0.30723
40 -4.6872 0.26750
41 -4.6704 0.18120
42 -4.6564 0.11974
43 -4.6517 0.10169
44 -4.6346 0.04399
45 -4.6187 0.00283
46 -4.6026 -0.02818
47 -4.5712 -0.06227
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6313 2.00000
2 -16.2707 2.00000
3 -16.2639 2.00000
4 -16.2163 2.00000
5 -12.5674 2.00000
6 -12.4409 2.00000
7 -11.7290 2.00000
8 -11.7213 2.00000
9 -11.6553 2.00000
10 -11.5993 2.00000
11 -7.2307 2.00000
12 -7.0710 2.00000
13 -5.3048 2.00150
14 -5.2412 2.00591
15 -5.1439 2.02959
16 -5.1237 2.03803
17 -5.0770 2.05915
18 -5.0468 2.06915
19 -5.0341 2.07083
20 -4.9626 2.01703
21 -4.9444 1.97641
22 -4.9285 1.92875
23 -4.9177 1.88990
24 -4.8987 1.80680
25 -4.8706 1.65100
26 -4.8672 1.62922
27 -4.8476 1.49636
28 -4.8326 1.38385
29 -4.8238 1.31537
30 -4.8081 1.18682
31 -4.8007 1.12534
32 -4.7887 1.02432
33 -4.7788 0.94098
34 -4.7601 0.78433
35 -4.7552 0.74382
36 -4.7428 0.64537
37 -4.7322 0.56407
38 -4.7249 0.51001
39 -4.7085 0.39663
40 -4.6968 0.32306
41 -4.6768 0.21247
42 -4.6663 0.16210
43 -4.6340 0.04228
44 -4.6284 0.02659
45 -4.6131 -0.00914
46 -4.5993 -0.03330
47 -4.5898 -0.04591
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6313 2.00000
2 -16.2707 2.00000
3 -16.2639 2.00000
4 -16.2163 2.00000
5 -12.5674 2.00000
6 -12.4409 2.00000
7 -11.7290 2.00000
8 -11.7213 2.00000
9 -11.6554 2.00000
10 -11.5992 2.00000
11 -7.2308 2.00000
12 -7.0710 2.00000
13 -5.2856 2.00233
14 -5.2081 2.01098
15 -5.1662 2.02168
16 -5.1584 2.02428
17 -5.0846 2.05584
18 -5.0485 2.06877
19 -5.0215 2.07022
20 -4.9794 2.04298
21 -4.9507 1.99208
22 -4.9363 1.95381
23 -4.8989 1.80785
24 -4.8887 1.75554
25 -4.8809 1.71271
26 -4.8653 1.61736
27 -4.8538 1.54018
28 -4.8360 1.41053
29 -4.8305 1.36764
30 -4.8118 1.21744
31 -4.7982 1.10444
32 -4.7913 1.04652
33 -4.7791 0.94295
34 -4.7646 0.82141
35 -4.7484 0.68954
36 -4.7300 0.54742
37 -4.7281 0.53321
38 -4.7228 0.49459
39 -4.7085 0.39698
40 -4.6865 0.26328
41 -4.6756 0.20643
42 -4.6659 0.16014
43 -4.6406 0.06264
44 -4.6308 0.03319
45 -4.6229 0.01262
46 -4.6177 0.00050
47 -4.5647 -0.06579
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6312 2.00000
2 -16.2707 2.00000
3 -16.2639 2.00000
4 -16.2163 2.00000
5 -12.5674 2.00000
6 -12.4409 2.00000
7 -11.7290 2.00000
8 -11.7213 2.00000
9 -11.6554 2.00000
10 -11.5993 2.00000
11 -7.2307 2.00000
12 -7.0709 2.00000
13 -5.2911 2.00205
14 -5.2395 2.00611
15 -5.1763 2.01859
16 -5.1329 2.03405
17 -5.0760 2.05957
18 -5.0436 2.06976
19 -5.0109 2.06746
20 -4.9879 2.05235
21 -4.9470 1.98309
22 -4.9287 1.92950
23 -4.9015 1.82023
24 -4.8787 1.69990
25 -4.8649 1.61478
26 -4.8576 1.56638
27 -4.8475 1.49545
28 -4.8250 1.32445
29 -4.8171 1.26074
30 -4.8076 1.18273
31 -4.7997 1.11675
32 -4.7860 1.00181
33 -4.7832 0.97786
34 -4.7694 0.86171
35 -4.7634 0.81177
36 -4.7406 0.62820
37 -4.7367 0.59799
38 -4.7196 0.47248
39 -4.7134 0.42934
40 -4.7058 0.37935
41 -4.6781 0.21874
42 -4.6668 0.16456
43 -4.6427 0.06944
44 -4.6319 0.03637
45 -4.6299 0.03075
46 -4.5914 -0.04393
47 -4.5725 -0.06143
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.180 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176
0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003
0.000 0.000 0.004 -10.180 -0.001 0.006 -13.469 -0.002
-0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.463
total augmentation occupancy for first ion, spin component: 1
2.701 -0.324 -0.012 -0.011 0.016 0.001 0.002 -0.003
-0.324 0.041 0.010 0.008 -0.011 -0.000 -0.000 0.000
-0.012 0.010 1.017 0.027 0.013 -0.001 -0.001 -0.000
-0.011 0.008 0.027 1.001 -0.008 -0.001 -0.001 0.001
0.016 -0.011 0.013 -0.008 1.026 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -241.28640 -188.44599 -341.91319 -37.85059 -12.60068 3.58617
Hartree 327.30603 389.41943 261.52008 -26.35184 -11.52029 11.72365
E(xc) -193.35228 -193.24761 -193.37034 0.01608 -0.06921 -0.01393
Local -720.79071 -833.59530 -542.37992 68.20181 24.79192 -6.93903
n-local 173.49763 167.75846 164.04873 -1.78583 0.01527 -3.88485
augment -34.80987 -33.51299 -32.47520 0.38154 0.03500 1.02106
Kinetic 668.39323 668.24363 665.07205 -2.95965 0.74641 -5.26619
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5730848 -17.9110774 -14.0284971 -0.3484820 1.3984152 0.2268802
in kB -11.5513164 -13.2855195 -10.4056204 -0.2584861 1.0372727 0.1682881
external PRESSURE = -11.7474854 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.114E+02 -.486E+00 -.447E+01 -.116E+02 0.710E+00 0.459E+01 0.128E+00 -.249E+00 -.121E+00 0.637E-02 0.556E-03 0.523E-03
0.975E+01 -.159E+01 -.373E+01 -.991E+01 0.170E+01 0.349E+01 0.158E+00 -.568E-01 0.327E+00 0.210E-01 -.626E-02 0.194E-02
-.286E+02 -.853E+01 -.934E+00 0.285E+02 0.884E+01 0.825E+00 0.109E-01 -.327E+00 0.116E+00 -.742E-02 0.502E-02 -.448E-02
0.142E+01 0.592E+01 0.331E+01 -.156E+01 -.588E+01 -.310E+01 0.113E+00 -.290E-02 -.245E+00 -.556E-02 0.643E-02 -.759E-03
0.598E+01 0.166E+02 -.750E+01 -.876E+01 -.182E+02 0.917E+01 0.278E+01 0.164E+01 -.171E+01 -.487E-02 0.269E-03 0.133E-03
-.655E+01 -.176E+01 -.459E+01 0.658E+01 0.176E+01 0.439E+01 0.529E-01 -.185E-01 0.222E+00 -.371E-02 0.351E-02 0.508E-02
-.673E+01 0.378E+01 0.287E+01 0.687E+01 -.403E+01 -.277E+01 -.165E+00 0.279E+00 -.126E+00 -.808E-02 -.393E-02 -.101E-02
0.631E+00 0.384E+01 0.246E+00 -.541E+00 -.378E+01 -.318E+00 -.103E+00 -.886E-01 0.109E+00 0.301E-02 0.997E-03 -.398E-02
0.301E+02 -.166E+02 0.464E+01 -.327E+02 0.184E+02 -.367E+01 0.260E+01 -.183E+01 -.947E+00 0.320E-02 -.296E-02 -.121E-02
0.276E+01 0.578E+01 0.326E+01 -.248E+01 -.542E+01 -.295E+01 -.263E+00 -.375E+00 -.347E+00 -.773E-02 0.277E-02 0.180E-02
-.782E+01 0.695E+01 0.593E+01 0.101E+02 -.896E+01 -.638E+01 -.225E+01 0.201E+01 0.435E+00 0.109E-02 -.123E-02 0.201E-03
-.299E+01 -.112E+01 0.164E+01 0.295E+01 0.114E+01 -.164E+01 -.201E-01 0.272E-01 -.202E-01 -.657E-03 -.904E-03 0.900E-03
-.190E+02 -.299E+01 0.596E+01 0.215E+02 0.406E+01 -.688E+01 -.256E+01 -.106E+01 0.911E+00 -.404E-02 0.150E-04 0.618E-03
0.129E+01 0.314E+00 -.133E+01 -.123E+01 -.386E+00 0.134E+01 -.211E-01 0.638E-02 -.208E-01 0.281E-02 0.282E-02 0.365E-02
-.163E+01 -.167E+01 0.172E+01 0.156E+01 0.177E+01 -.173E+01 0.505E-02 0.396E-01 0.596E-01 -.347E-03 -.227E-02 -.286E-02
-.439E+01 -.451E+01 0.951E+00 0.438E+01 0.443E+01 -.980E+00 -.209E-01 0.105E+00 -.284E-01 -.931E-03 -.333E-03 0.522E-03
-.226E+01 -.146E+01 -.314E+01 0.227E+01 0.147E+01 0.311E+01 0.193E-02 0.522E-02 0.372E-01 -.204E-02 -.162E-03 0.102E-02
0.177E+01 -.739E+00 -.196E+01 -.176E+01 0.673E+00 0.196E+01 -.210E-01 0.249E-01 -.528E-02 0.451E-03 -.103E-02 0.187E-02
0.586E+01 0.637E+00 0.128E+00 -.586E+01 -.679E+00 -.122E+00 -.170E-01 0.220E-01 -.245E-01 0.145E-02 0.633E-03 -.593E-03
0.259E+01 0.148E+00 -.195E+01 -.260E+01 -.174E+00 0.192E+01 -.112E-01 -.266E-01 0.893E-02 0.279E-02 0.190E-02 0.107E-02
-.108E+01 -.571E+00 0.459E+00 0.108E+01 0.633E+00 -.470E+00 -.439E-02 -.307E-01 0.328E-02 0.156E-02 0.807E-03 -.158E-02
0.154E+01 -.125E+00 0.101E+01 -.155E+01 0.100E+00 -.103E+01 0.979E-02 0.185E-02 -.817E-02 0.126E-02 -.259E-03 -.166E-02
0.119E+01 -.149E+01 -.283E+01 -.125E+01 0.145E+01 0.277E+01 0.299E-01 0.342E-01 0.156E-01 0.264E-02 -.474E-03 0.105E-02
0.255E+01 0.394E+00 -.217E+01 -.250E+01 -.358E+00 0.212E+01 -.274E-01 -.318E-01 0.659E-02 0.254E-02 -.212E-02 0.260E-02
0.456E+01 -.143E+00 0.875E+00 -.451E+01 0.713E-01 -.793E+00 0.104E-01 0.345E-01 -.434E-01 0.275E-02 -.171E-02 -.125E-02
-.134E+01 0.406E+00 -.108E+01 0.144E+01 -.468E+00 0.114E+01 0.127E-01 0.839E-01 0.134E-01 -.432E-02 -.162E-02 -.214E-03
-.156E+01 -.166E+01 -.252E+01 0.152E+01 0.168E+01 0.249E+01 -.228E-01 -.479E-01 0.321E-01 -.313E-02 0.274E-03 -.139E-03
0.457E+01 -.966E+00 0.329E+01 -.453E+01 0.101E+01 -.330E+01 0.270E-01 -.355E-01 0.262E-01 0.729E-03 0.121E-02 -.144E-02
-.448E+01 0.156E+01 0.322E+01 0.448E+01 -.156E+01 -.319E+01 -.384E-01 -.411E-01 0.602E-02 0.111E-02 0.108E-02 -.125E-02
-----------------------------------------------------------------------------------------------
-.409E+00 -.105E+00 0.131E+01 0.240E-13 0.289E-14 0.133E-13 0.399E+00 0.867E-01 -.132E+01 0.188E-02 0.301E-02 0.556E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39043 12.40121 6.08032 -0.003642 -0.023252 -0.001108
14.49022 7.02683 9.68468 0.015761 0.045214 0.096403
6.75615 5.39028 5.11685 -0.035050 -0.008543 0.002791
1.92318 3.44476 11.64924 -0.029296 0.040746 -0.039945
4.41715 1.09213 5.33803 -0.004087 0.006555 -0.034088
7.56520 2.82727 10.51779 0.081922 -0.013748 0.031305
4.85858 -0.93157 12.01325 -0.029093 0.025382 -0.029396
10.04595 0.20106 6.73756 -0.009757 -0.029042 0.032386
-0.02595 8.54087 3.73426 0.006567 -0.024266 0.027387
2.85917 5.41273 4.27992 0.009595 -0.010689 -0.028024
1.10929 7.53217 3.49560 0.046492 -0.007925 -0.020478
8.11902 7.82708 1.74540 -0.056366 0.045778 -0.018635
5.77795 1.64072 4.86138 -0.046311 0.005538 -0.010669
11.85522 12.47625 11.53587 0.042466 -0.062683 0.001947
1.83083 8.24507 0.27697 -0.057443 0.134498 0.042400
4.66635 8.68197 4.06940 -0.028037 0.023841 -0.057147
3.65609 7.38416 8.26965 0.014542 0.019877 0.017534
10.47998 8.94600 10.58550 -0.012223 -0.042383 -0.006741
14.28730 4.34412 5.34076 -0.012126 -0.019197 -0.019193
13.23495 2.79496 8.72624 -0.024565 -0.049889 -0.025172
10.59552 4.99861 6.12739 -0.004917 0.031847 -0.008713
11.87721 3.30072 2.32854 -0.000891 -0.022967 -0.026358
-0.06453 10.98852 9.85839 -0.028324 0.000741 -0.040945
11.26781 5.24323 10.94403 0.027816 0.003407 -0.040418
12.23338 8.23625 6.89171 0.059632 -0.038116 0.037552
6.76376 9.72805 8.11175 0.106593 0.021261 0.066976
7.88852 6.72133 8.93285 -0.064101 -0.020822 0.007385
12.59095 -0.81318 2.99394 0.065418 0.008665 0.009638
8.02971 1.80733 3.02968 -0.030575 -0.039828 0.033326
-----------------------------------------------------------------------------------
total drift: -0.008108 -0.014892 -0.007234
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.9998823788 eV
energy without entropy= -20.4146649463 energy(sigma->0) = -20.80480990
d Force = 0.4442976E-02[ 0.591E-02, 0.298E-02] d Energy = 0.4380062E-02 0.629E-04
d Force =-0.2696578E+00[-0.281E+00,-0.259E+00] d Ewald =-0.2696525E+00-0.538E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.616E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 148.7817
eigenvalue spectrum of G is661.8181508.7076508.7076194.1307 49.6084 49.6084 51.0512 51.0512 6.5598 13.2546
27.1694 27.1694 23.4065 29.7410 29.7410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.4720428E-01 (-0.7823819E+00)
number of electron 64.0000049 magnetization
augmentation part -0.5532732 magnetization
free energy = -0.209526801763E+02 energy without entropy= -0.203629090992E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.6575810E-01 (-0.2841330E-01)
number of electron 64.0000050 magnetization
augmentation part -0.4607234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0318
0.0318
free energy = -0.210184382804E+02 energy without entropy= -0.204799908779E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.4470006E-01 (-0.1928540E-01)
number of electron 64.0000051 magnetization
augmentation part -0.5397875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0748
0.1299 0.0198
free energy = -0.209737382214E+02 energy without entropy= -0.204031040869E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.7602928E-02 (-0.9732251E-02)
number of electron 64.0000047 magnetization
augmentation part -0.6461836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0845
0.2078 0.0274 0.0183
free energy = -0.209813411490E+02 energy without entropy= -0.203862921534E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1128880E-01 (-0.7010382E-02)
number of electron 64.0000048 magnetization
augmentation part -0.5694192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0969
0.2923 0.0542 0.0180 0.0231
free energy = -0.209700523533E+02 energy without entropy= -0.203685823055E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.6361027E-02 (-0.5821088E-02)
number of electron 64.0000054 magnetization
augmentation part -0.4552127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1196
0.4417 0.0901 0.0290 0.0200 0.0171
free energy = -0.209764133808E+02 energy without entropy= -0.204204187979E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9803412E-02 (-0.4196481E-02)
number of electron 64.0000049 magnetization
augmentation part -0.5607956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1377
0.5376 0.1467 0.0771 0.0279 0.0198 0.0172
free energy = -0.209666099686E+02 energy without entropy= -0.203764707955E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 8) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4370445E-02 (-0.2014692E-02)
number of electron 64.0000045 magnetization
augmentation part -0.5766175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1258
0.5529 0.1642 0.0790 0.0279 0.0171 0.0198 0.0196
free energy = -0.209709804137E+02 energy without entropy= -0.203746805810E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 9) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4951980E-02 (-0.1571138E-02)
number of electron 64.0000050 magnetization
augmentation part -0.5466031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1340
0.5078 0.2845 0.1218 0.0756 0.0279 0.0197 0.0172 0.0172
free energy = -0.209660284336E+02 energy without entropy= -0.203809721615E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9338429E-03 (-0.3874975E-03)
number of electron 64.0000049 magnetization
augmentation part -0.5511086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1610
0.5074 0.5074 0.1616 0.1157 0.0751 0.0279 0.0197 0.0172 0.0172
free energy = -0.209669622765E+02 energy without entropy= -0.203777102977E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 11) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2520615E-03 (-0.2333736E-03)
number of electron 64.0000050 magnetization
augmentation part -0.5468352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2157
0.7909 0.7909 0.1963 0.1297 0.0926 0.0747 0.0279 0.0197 0.0172 0.0172
free energy = -0.209672143379E+02 energy without entropy= -0.203810458664E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2365344E-05 (-0.2123943E-03)
number of electron 64.0000050 magnetization
augmentation part -0.5504946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2718
1.1339 1.1339 0.2145 0.1599 0.1148 0.0769 0.0743 0.0279 0.0197 0.0172
0.0172
free energy = -0.209672119726E+02 energy without entropy= -0.203779782479E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 13) ---------------------------------------
eigenvalue-minimisations : 643
total energy-change (2. order) : 0.2539666E-03 (-0.1060550E-03)
number of electron 64.0000050 magnetization
augmentation part -0.5492993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3063
1.6091 1.0615 0.2854 0.2319 0.1440 0.1118 0.0767 0.0732 0.0279 0.0197
0.0172 0.0172
free energy = -0.209669580060E+02 energy without entropy= -0.203787621855E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7098773E-04 (-0.7206704E-04)
number of electron 64.0000050 magnetization
augmentation part -0.5505849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3363
2.1236 0.9358 0.4713 0.2257 0.1425 0.1308 0.1108 0.0765 0.0733 0.0279
0.0197 0.0172 0.0172
free energy = -0.209670289937E+02 energy without entropy= -0.203787052173E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.4910412E-05 (-0.4115654E-04)
number of electron 64.0000049 magnetization
augmentation part -0.5522513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3323
2.2367 0.9019 0.5259 0.2293 0.1528 0.1528 0.1162 0.1040 0.0766 0.0733
0.0279 0.0197 0.0172 0.0172
free energy = -0.209670240833E+02 energy without entropy= -0.203779846054E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 16) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2162580E-05 (-0.3104513E-04)
number of electron 64.0000049 magnetization
augmentation part -0.5514476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3427
2.3412 0.7967 0.6900 0.3767 0.2189 0.1536 0.1294 0.1103 0.0911 0.0767
0.0733 0.0279 0.0197 0.0172 0.0172
free energy = -0.209670262459E+02 energy without entropy= -0.203787673391E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 17) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) :-0.1653603E-04 (-0.1364151E-04)
number of electron 64.0000049 magnetization
augmentation part -0.5517216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3539
2.4216 0.8607 0.8607 0.4491 0.2186 0.1562 0.1454 0.0279 0.0197 0.0172
0.0172 0.1235 0.1092 0.0733 0.0767 0.0859
free energy = -0.209670427819E+02 energy without entropy= -0.203785077088E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 18) ---------------------------------------
eigenvalue-minimisations : 266
total energy-change (2. order) : 0.2251649E-04 (-0.4571876E-05)
number of electron 64.0000049 magnetization
augmentation part -0.5508848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3571
2.4539 0.9104 0.9104 0.4656 0.2699 0.2294 0.1473 0.1473 0.0279 0.0197
0.0172 0.0172 0.1153 0.1058 0.0733 0.0767 0.0843
free energy = -0.209670202654E+02 energy without entropy= -0.203788243139E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 19) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6113953E-05 (-0.3037606E-05)
number of electron 64.0000049 magnetization
augmentation part -0.5508848 magnetization
free energy = -0.209670263794E+02 energy without entropy= -0.203785279431E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.7985 2 -74.0063 3 -73.9854 4 -96.2167 5 -95.6633
6 -96.0920 7 -96.1018 8 -96.3179 9 -95.7364 10 -78.8795
11 -40.8460 12 -40.5302 13 -41.0561 14 -40.5945 15 -40.2391
16 -40.4959 17 -40.6172 18 -40.7032 19 -40.7302 20 -40.5964
21 -40.6812 22 -40.6222 23 -40.6285 24 -40.6726 25 -40.5103
26 -40.3044 27 -40.6509 28 -40.3621 29 -40.1393
E-fermi : -4.7856 XC(G=0): -3.4244 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6309 2.00000
2 -16.2706 2.00000
3 -16.2635 2.00000
4 -16.2158 2.00000
5 -12.5642 2.00000
6 -12.4425 2.00000
7 -11.7289 2.00000
8 -11.7223 2.00000
9 -11.6540 2.00000
10 -11.5967 2.00000
11 -7.2276 2.00000
12 -7.0740 2.00000
13 -5.2925 2.00198
14 -5.2237 2.00824
15 -5.1806 2.01732
16 -5.0890 2.05377
17 -5.0637 2.06423
18 -5.0388 2.07042
19 -5.0276 2.07085
20 -5.0139 2.06854
21 -4.9429 1.97306
22 -4.9335 1.94570
23 -4.9207 1.90201
24 -4.8891 1.75897
25 -4.8776 1.69496
26 -4.8670 1.62972
27 -4.8607 1.58843
28 -4.8514 1.52509
29 -4.8203 1.28870
30 -4.8125 1.22560
31 -4.8038 1.15373
32 -4.7965 1.09206
33 -4.7847 0.99257
34 -4.7628 0.80844
35 -4.7604 0.78907
36 -4.7474 0.68336
37 -4.7224 0.49338
38 -4.7099 0.40733
39 -4.6961 0.32007
40 -4.6878 0.27232
41 -4.6710 0.18512
42 -4.6556 0.11755
43 -4.6516 0.10199
44 -4.6347 0.04508
45 -4.6176 0.00088
46 -4.6038 -0.02590
47 -4.5687 -0.06361
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6308 2.00000
2 -16.2706 2.00000
3 -16.2635 2.00000
4 -16.2158 2.00000
5 -12.5642 2.00000
6 -12.4425 2.00000
7 -11.7288 2.00000
8 -11.7223 2.00000
9 -11.6540 2.00000
10 -11.5968 2.00000
11 -7.2275 2.00000
12 -7.0740 2.00000
13 -5.3037 2.00153
14 -5.2406 2.00596
15 -5.1438 2.02956
16 -5.1210 2.03911
17 -5.0760 2.05947
18 -5.0469 2.06908
19 -5.0339 2.07083
20 -4.9610 2.01434
21 -4.9448 1.97802
22 -4.9268 1.92394
23 -4.9161 1.88445
24 -4.8966 1.79773
25 -4.8703 1.65061
26 -4.8675 1.63289
27 -4.8476 1.49788
28 -4.8318 1.37980
29 -4.8230 1.31050
30 -4.8072 1.18129
31 -4.7996 1.11805
32 -4.7879 1.01952
33 -4.7787 0.94204
34 -4.7611 0.79461
35 -4.7546 0.74104
36 -4.7433 0.65089
37 -4.7312 0.55766
38 -4.7252 0.51379
39 -4.7087 0.39962
40 -4.6965 0.32267
41 -4.6766 0.21266
42 -4.6666 0.16456
43 -4.6379 0.05492
44 -4.6280 0.02612
45 -4.6124 -0.01014
46 -4.5978 -0.03509
47 -4.5905 -0.04480
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6308 2.00000
2 -16.2706 2.00000
3 -16.2635 2.00000
4 -16.2158 2.00000
5 -12.5642 2.00000
6 -12.4425 2.00000
7 -11.7289 2.00000
8 -11.7223 2.00000
9 -11.6540 2.00000
10 -11.5967 2.00000
11 -7.2276 2.00000
12 -7.0740 2.00000
13 -5.2848 2.00236
14 -5.2087 2.01081
15 -5.1680 2.02102
16 -5.1534 2.02595
17 -5.0836 2.05621
18 -5.0461 2.06924
19 -5.0181 2.06962
20 -4.9797 2.04363
21 -4.9493 1.98932
22 -4.9357 1.95245
23 -4.8984 1.80643
24 -4.8891 1.75922
25 -4.8799 1.70841
26 -4.8657 1.62110
27 -4.8516 1.52630
28 -4.8368 1.41822
29 -4.8310 1.37368
30 -4.8113 1.21544
31 -4.7983 1.10725
32 -4.7919 1.05306
33 -4.7786 0.94068
34 -4.7642 0.81996
35 -4.7474 0.68293
36 -4.7304 0.55177
37 -4.7284 0.53715
38 -4.7218 0.48941
39 -4.7080 0.39519
40 -4.6868 0.26635
41 -4.6767 0.21297
42 -4.6663 0.16325
43 -4.6410 0.06460
44 -4.6310 0.03433
45 -4.6234 0.01440
46 -4.6169 -0.00063
47 -4.5661 -0.06501
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6307 2.00000
2 -16.2706 2.00000
3 -16.2635 2.00000
4 -16.2158 2.00000
5 -12.5641 2.00000
6 -12.4424 2.00000
7 -11.7288 2.00000
8 -11.7223 2.00000
9 -11.6541 2.00000
10 -11.5968 2.00000
11 -7.2275 2.00000
12 -7.0739 2.00000
13 -5.2905 2.00208
14 -5.2366 2.00645
15 -5.1780 2.01803
16 -5.1317 2.03446
17 -5.0757 2.05957
18 -5.0418 2.07001
19 -5.0098 2.06711
20 -4.9888 2.05338
21 -4.9449 1.97831
22 -4.9273 1.92552
23 -4.9005 1.81658
24 -4.8784 1.69920
25 -4.8647 1.61524
26 -4.8564 1.55960
27 -4.8464 1.48905
28 -4.8242 1.32013
29 -4.8155 1.24997
30 -4.8065 1.17578
31 -4.7998 1.11960
32 -4.7860 1.00384
33 -4.7830 0.97785
34 -4.7692 0.86147
35 -4.7633 0.81285
36 -4.7403 0.62738
37 -4.7366 0.59894
38 -4.7190 0.46973
39 -4.7139 0.43428
40 -4.7061 0.38242
41 -4.6769 0.21386
42 -4.6661 0.16227
43 -4.6412 0.06531
44 -4.6351 0.04616
45 -4.6302 0.03219
46 -4.5937 -0.04074
47 -4.5729 -0.06102
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002
0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176
0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003
0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.002
-0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.462
total augmentation occupancy for first ion, spin component: 1
2.702 -0.324 -0.013 -0.012 0.016 0.001 0.001 -0.003
-0.324 0.041 0.010 0.008 -0.011 -0.000 -0.000 0.000
-0.013 0.010 1.016 0.026 0.013 -0.001 -0.001 -0.000
-0.012 0.008 0.026 1.002 -0.008 -0.001 -0.001 0.001
0.016 -0.011 0.013 -0.008 1.026 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.61670 -189.35700 -342.16092 -37.96480 -12.57023 3.21892
Hartree 327.95208 388.62989 261.25497 -26.35199 -11.42111 11.29724
E(xc) -193.35353 -193.24657 -193.36797 0.01485 -0.06762 -0.01249
Local -722.12464 -831.77948 -541.95403 68.34441 24.73761 -6.11574
n-local 173.47056 167.74363 164.07855 -1.80813 -0.01582 -3.89586
augment -34.79961 -33.50546 -32.48138 0.38826 0.04359 1.02594
Kinetic 668.52704 668.13359 665.14000 -2.93427 0.65274 -5.32431
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4755087 -17.9121212 -14.0214901 -0.3116685 1.3591606 0.1937115
in kB -11.4789394 -13.2862937 -10.4004229 -0.2311797 1.0081557 0.1436853
external PRESSURE = -11.7218854 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.116E+02 -.241E+00 -.452E+01 -.117E+02 0.456E+00 0.466E+01 0.137E+00 -.234E+00 -.140E+00 -.789E-02 -.242E-03 -.816E-02
0.974E+01 -.171E+01 -.388E+01 -.987E+01 0.178E+01 0.367E+01 0.158E+00 -.281E-01 0.310E+00 -.142E-01 0.596E-02 -.653E-02
-.284E+02 -.858E+01 -.859E+00 0.283E+02 0.890E+01 0.743E+00 0.310E-01 -.330E+00 0.112E+00 0.870E-02 -.672E-02 0.548E-02
0.158E+01 0.592E+01 0.357E+01 -.175E+01 -.588E+01 -.340E+01 0.155E+00 0.788E-02 -.205E+00 0.959E-03 -.647E-03 0.335E-02
0.604E+01 0.166E+02 -.764E+01 -.884E+01 -.182E+02 0.933E+01 0.278E+01 0.163E+01 -.172E+01 0.900E-02 -.296E-03 0.460E-03
-.659E+01 -.174E+01 -.456E+01 0.663E+01 0.177E+01 0.436E+01 0.280E-01 -.589E-01 0.239E+00 0.139E-02 -.191E-02 -.622E-02
-.670E+01 0.386E+01 0.302E+01 0.679E+01 -.414E+01 -.295E+01 -.105E+00 0.320E+00 -.965E-01 0.868E-02 -.350E-02 0.358E-02
0.444E+00 0.396E+01 0.154E+00 -.374E+00 -.395E+01 -.190E+00 -.597E-01 -.639E-02 0.559E-01 -.204E-02 -.291E-02 -.211E-02
0.301E+02 -.167E+02 0.476E+01 -.326E+02 0.186E+02 -.382E+01 0.260E+01 -.191E+01 -.910E+00 -.877E-02 0.871E-02 -.419E-02
0.263E+01 0.564E+01 0.311E+01 -.236E+01 -.527E+01 -.278E+01 -.273E+00 -.377E+00 -.362E+00 0.249E-02 -.264E-02 0.143E-02
-.774E+01 0.695E+01 0.587E+01 0.100E+02 -.896E+01 -.631E+01 -.224E+01 0.201E+01 0.423E+00 -.922E-03 0.392E-03 -.112E-02
-.300E+01 -.113E+01 0.166E+01 0.296E+01 0.115E+01 -.166E+01 -.204E-01 0.277E-01 -.202E-01 0.125E-02 0.230E-02 -.206E-02
-.190E+02 -.296E+01 0.596E+01 0.215E+02 0.402E+01 -.688E+01 -.256E+01 -.105E+01 0.914E+00 0.384E-02 -.112E-02 -.976E-04
0.123E+01 0.367E+00 -.130E+01 -.117E+01 -.430E+00 0.132E+01 -.217E-01 0.578E-02 -.210E-01 -.857E-03 -.403E-02 0.133E-03
-.163E+01 -.170E+01 0.176E+01 0.157E+01 0.179E+01 -.178E+01 0.337E-02 0.365E-01 0.586E-01 -.133E-02 0.174E-02 -.341E-03
-.435E+01 -.449E+01 0.916E+00 0.434E+01 0.441E+01 -.948E+00 -.208E-01 0.106E+00 -.291E-01 0.708E-03 0.868E-03 -.493E-03
-.222E+01 -.146E+01 -.316E+01 0.224E+01 0.149E+01 0.314E+01 0.240E-02 0.619E-02 0.368E-01 0.720E-03 -.172E-03 0.937E-03
0.172E+01 -.737E+00 -.192E+01 -.171E+01 0.672E+00 0.193E+01 -.214E-01 0.256E-01 -.504E-02 0.401E-04 0.816E-03 -.935E-03
0.585E+01 0.639E+00 0.117E+00 -.584E+01 -.680E+00 -.112E+00 -.169E-01 0.224E-01 -.243E-01 0.174E-03 -.268E-03 0.712E-03
0.255E+01 0.215E+00 -.198E+01 -.257E+01 -.238E+00 0.194E+01 -.116E-01 -.267E-01 0.850E-02 -.209E-02 -.123E-02 -.274E-03
-.109E+01 -.586E+00 0.428E+00 0.109E+01 0.649E+00 -.442E+00 -.432E-02 -.309E-01 0.330E-02 -.101E-02 -.151E-05 0.207E-02
0.151E+01 -.118E+00 0.102E+01 -.152E+01 0.973E-01 -.105E+01 0.976E-02 0.164E-02 -.870E-02 -.677E-03 -.265E-02 -.275E-04
0.119E+01 -.147E+01 -.279E+01 -.125E+01 0.144E+01 0.274E+01 0.304E-01 0.342E-01 0.163E-01 -.283E-02 -.157E-02 0.734E-03
0.247E+01 0.324E+00 -.214E+01 -.241E+01 -.301E+00 0.210E+01 -.280E-01 -.327E-01 0.696E-02 -.431E-03 0.351E-02 -.209E-02
0.455E+01 -.230E+00 0.850E+00 -.450E+01 0.145E+00 -.771E+00 0.112E-01 0.331E-01 -.433E-01 -.112E-02 0.262E-02 0.195E-02
-.142E+01 0.306E+00 -.110E+01 0.150E+01 -.394E+00 0.116E+01 0.107E-01 0.809E-01 0.150E-01 0.410E-02 0.864E-03 0.116E-02
-.158E+01 -.166E+01 -.253E+01 0.153E+01 0.169E+01 0.250E+01 -.234E-01 -.455E-01 0.312E-01 0.149E-02 0.163E-02 0.942E-03
0.448E+01 -.897E+00 0.328E+01 -.445E+01 0.946E+00 -.329E+01 0.251E-01 -.341E-01 0.273E-01 -.711E-03 -.963E-03 -.579E-03
-.447E+01 0.156E+01 0.325E+01 0.448E+01 -.156E+01 -.322E+01 -.380E-01 -.418E-01 0.663E-02 0.164E-03 -.305E-02 0.171E-02
-----------------------------------------------------------------------------------------------
-.531E+00 -.140E+00 0.133E+01 0.293E-13 0.355E-14 -.400E-14 0.537E+00 0.144E+00 -.132E+01 -.112E-02 -.450E-02 -.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39622 12.41675 6.06933 -0.001183 -0.019137 -0.008093
14.48920 7.01878 9.66096 0.016992 0.054451 0.091540
6.77283 5.38900 5.10938 -0.026302 -0.010566 0.001319
1.93789 3.43508 11.67460 -0.013301 0.046056 -0.025828
4.42308 1.09214 5.34394 -0.004976 0.000564 -0.031537
7.53874 2.82265 10.50320 0.072762 -0.025188 0.037222
4.88685 -0.94279 12.04312 -0.012488 0.040480 -0.026226
10.04641 0.22789 6.72390 0.008078 -0.001743 0.018039
-0.02740 8.53887 3.72856 0.028356 -0.047575 0.020141
2.86196 5.41297 4.28105 0.003529 -0.011909 -0.032628
1.10674 7.52549 3.49569 0.029011 0.003513 -0.013136
8.13311 7.81822 1.74745 -0.057726 0.046961 -0.019878
5.78447 1.63769 4.86556 -0.047514 0.005770 -0.012904
11.83359 12.50096 11.53454 0.039612 -0.061698 -0.000149
1.84176 8.20301 0.27009 -0.067885 0.121859 0.042190
4.67321 8.68032 4.07698 -0.028804 0.027286 -0.060790
3.65801 7.39521 8.26161 0.020205 0.026910 0.015589
10.48443 8.96075 10.59187 -0.014567 -0.038593 -0.004517
14.28766 4.35407 5.34894 -0.010853 -0.018991 -0.018968
13.23738 2.79958 8.73873 -0.030811 -0.050770 -0.024006
10.60181 4.99969 6.12681 -0.005389 0.032829 -0.009232
11.87479 3.31173 2.32505 -0.004257 -0.021934 -0.034070
-0.06481 10.98869 9.87321 -0.026751 -0.001796 -0.038029
11.25260 5.22935 10.95730 0.023865 -0.006818 -0.034491
12.21816 8.23061 6.87966 0.063355 -0.049355 0.036726
6.73381 9.70461 8.09709 0.091208 -0.006219 0.074649
7.89718 6.72687 8.93129 -0.069437 -0.006148 0.001963
12.56809 -0.80958 2.99358 0.055742 0.013948 0.016391
8.03163 1.82030 3.02346 -0.030469 -0.042187 0.038713
-----------------------------------------------------------------------------------
total drift: 0.005000 -0.001071 0.000409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.9670263794 eV
energy without entropy= -20.3785279431 energy(sigma->0) = -20.77086023
d Force =-0.3273855E-01[-0.304E-01,-0.351E-01] d Energy =-0.3285600E-01 0.117E-03
d Force = 0.4890164E+00[ 0.465E+00, 0.513E+00] d Ewald = 0.4890268E+00-0.104E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.590E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 157.4658
eigenvalue spectrum of G is750.9431750.9431369.3487139.5215 53.3622 48.3269 48.3269 41.4728 41.4728 6.0690
12.2479 23.7670 23.7670 29.1088 23.3086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.7351904E-02 (-0.4958404E+00)
number of electron 64.0000056 magnetization
augmentation part -0.5534903 magnetization
free energy = -0.209596683610E+02 energy without entropy= -0.203713660353E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.8439134E-01 (-0.2864897E-01)
number of electron 64.0000072 magnetization
augmentation part -0.4189025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0225
0.0225
free energy = -0.210440596971E+02 energy without entropy= -0.205399780879E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) : 0.8822895E-01 (-0.2254637E-01)
number of electron 64.0000056 magnetization
augmentation part -0.5361033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0930
0.1665 0.0196
free energy = -0.209558307466E+02 energy without entropy= -0.203693004136E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2578418E-01 (-0.6078386E-02)
number of electron 64.0000049 magnetization
augmentation part -0.6594630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1070
0.2809 0.0217 0.0183
free energy = -0.209816149232E+02 energy without entropy= -0.203696232493E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1445615E-01 (-0.6274023E-02)
number of electron 64.0000057 magnetization
augmentation part -0.5687463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1097
0.3546 0.0461 0.0179 0.0202
free energy = -0.209671587773E+02 energy without entropy= -0.203874821670E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4231414E-02 (-0.2799948E-02)
number of electron 64.0000058 magnetization
augmentation part -0.5019850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1474
0.5497 0.1231 0.0276 0.0197 0.0169
free energy = -0.209713901912E+02 energy without entropy= -0.203942770003E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 7) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.3196217E-02 (-0.2114957E-02)
number of electron 64.0000058 magnetization
augmentation part -0.5458374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1350
0.5797 0.1317 0.0359 0.0260 0.0196 0.0169
free energy = -0.209681939738E+02 energy without entropy= -0.203823243074E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 8) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.1612236E-02 (-0.1908438E-02)
number of electron 64.0000054 magnetization
augmentation part -0.5797259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1395
0.6267 0.1728 0.0952 0.0274 0.0197 0.0169 0.0178
free energy = -0.209698062097E+02 energy without entropy= -0.203725265716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3930522E-02 (-0.1106606E-02)
number of electron 64.0000057 magnetization
augmentation part -0.5443916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1606
0.4886 0.4886 0.1384 0.0880 0.0272 0.0198 0.0169 0.0176
free energy = -0.209658756881E+02 energy without entropy= -0.203807135031E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1121728E-02 (-0.2866798E-03)
number of electron 64.0000057 magnetization
augmentation part -0.5504925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2163
0.7592 0.7592 0.1550 0.1081 0.0839 0.0272 0.0198 0.0169 0.0176
free energy = -0.209669974159E+02 energy without entropy= -0.203788223909E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 11) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) : 0.1139154E-03 (-0.1910261E-03)
number of electron 64.0000056 magnetization
augmentation part -0.5493798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2561
0.9688 0.9688 0.2122 0.1515 0.0965 0.0813 0.0272 0.0198 0.0169 0.0176
free energy = -0.209668835005E+02 energy without entropy= -0.203800512339E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9644073E-04 (-0.1188241E-03)
number of electron 64.0000056 magnetization
augmentation part -0.5522026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2983
1.2035 1.2035 0.3535 0.1558 0.1149 0.0888 0.0802 0.0272 0.0198 0.0169
0.0176
free energy = -0.209667870597E+02 energy without entropy= -0.203781892880E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3261824E-04 (-0.8773247E-04)
number of electron 64.0000056 magnetization
augmentation part -0.5517023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3279
1.8868 0.9620 0.4385 0.1588 0.1442 0.1010 0.0842 0.0778 0.0272 0.0198
0.0169 0.0176
free energy = -0.209668196780E+02 energy without entropy= -0.203790101247E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 14) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3958408E-04 (-0.5123768E-04)
number of electron 64.0000057 magnetization
augmentation part -0.5512726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3324
2.0959 0.9278 0.4799 0.2051 0.1579 0.1222 0.0947 0.0829 0.0739 0.0272
0.0198 0.0169 0.0176
free energy = -0.209667800939E+02 energy without entropy= -0.203791288426E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 15) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.2955291E-04 (-0.2259244E-04)
number of electron 64.0000056 magnetization
augmentation part -0.5511807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3259
2.1304 0.9137 0.4752 0.2662 0.1792 0.1491 0.1172 0.0935 0.0822 0.0746
0.0272 0.0198 0.0169 0.0176
free energy = -0.209667505410E+02 energy without entropy= -0.203787014541E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 16) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1464220E-04 (-0.1351706E-04)
number of electron 64.0000056 magnetization
augmentation part -0.5505402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3297
2.1694 0.8802 0.4978 0.4978 0.1995 0.1558 0.1208 0.0272 0.0198 0.0169
0.0176 0.0985 0.0879 0.0831 0.0734
free energy = -0.209667651832E+02 energy without entropy= -0.203793979593E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1375861E-05 (-0.1236613E-04)
number of electron 64.0000056 magnetization
augmentation part -0.5513040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3533
2.2306 0.9154 0.9154 0.5258 0.2133 0.1705 0.1543 0.1189 0.0272 0.0198
0.0169 0.0176 0.0949 0.0821 0.0771 0.0735
free energy = -0.209667638073E+02 energy without entropy= -0.203787013623E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 18) ---------------------------------------
eigenvalue-minimisations : 283
total energy-change (2. order) : 0.8642102E-05 (-0.3417428E-05)
number of electron 64.0000056 magnetization
augmentation part -0.5513040 magnetization
free energy = -0.209667551652E+02 energy without entropy= -0.203790293458E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8006 2 -74.0048 3 -73.9874 4 -96.2174 5 -95.6666
6 -96.0916 7 -96.1018 8 -96.3189 9 -95.7358 10 -78.8804
11 -40.8494 12 -40.5317 13 -41.0616 14 -40.5940 15 -40.2388
16 -40.4973 17 -40.6192 18 -40.7034 19 -40.7337 20 -40.6028
21 -40.6788 22 -40.6222 23 -40.6293 24 -40.6721 25 -40.5055
26 -40.3005 27 -40.6502 28 -40.3613 29 -40.1432
E-fermi : -4.7860 XC(G=0): -3.4243 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6313 2.00000
2 -16.2705 2.00000
3 -16.2643 2.00000
4 -16.2164 2.00000
5 -12.5687 2.00000
6 -12.4436 2.00000
7 -11.7289 2.00000
8 -11.7215 2.00000
9 -11.6539 2.00000
10 -11.5975 2.00000
11 -7.2302 2.00000
12 -7.0758 2.00000
13 -5.2922 2.00201
14 -5.2245 2.00819
15 -5.1790 2.01789
16 -5.0889 2.05403
17 -5.0654 2.06377
18 -5.0385 2.07050
19 -5.0278 2.07083
20 -5.0145 2.06858
21 -4.9439 1.97459
22 -4.9346 1.94787
23 -4.9210 1.90160
24 -4.8886 1.75398
25 -4.8781 1.69482
26 -4.8679 1.63260
27 -4.8611 1.58862
28 -4.8513 1.52128
29 -4.8211 1.29147
30 -4.8129 1.22480
31 -4.8043 1.15403
32 -4.7972 1.09456
33 -4.7847 0.98866
34 -4.7639 0.81429
35 -4.7611 0.79106
36 -4.7471 0.67702
37 -4.7230 0.49453
38 -4.7100 0.40507
39 -4.6961 0.31754
40 -4.6874 0.26710
41 -4.6722 0.18851
42 -4.6559 0.11703
43 -4.6523 0.10290
44 -4.6340 0.04173
45 -4.6185 0.00188
46 -4.6046 -0.02529
47 -4.5694 -0.06350
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6311 2.00000
2 -16.2704 2.00000
3 -16.2643 2.00000
4 -16.2163 2.00000
5 -12.5687 2.00000
6 -12.4436 2.00000
7 -11.7289 2.00000
8 -11.7215 2.00000
9 -11.6539 2.00000
10 -11.5976 2.00000
11 -7.2302 2.00000
12 -7.0757 2.00000
13 -5.3037 2.00155
14 -5.2408 2.00599
15 -5.1435 2.02986
16 -5.1210 2.03930
17 -5.0758 2.05974
18 -5.0464 2.06928
19 -5.0338 2.07086
20 -4.9626 2.01663
21 -4.9445 1.97615
22 -4.9277 1.92549
23 -4.9165 1.88413
24 -4.8978 1.80133
25 -4.8711 1.65270
26 -4.8674 1.62910
27 -4.8482 1.49902
28 -4.8312 1.37147
29 -4.8243 1.31722
30 -4.8086 1.18936
31 -4.8014 1.12929
32 -4.7879 1.01558
33 -4.7793 0.94267
34 -4.7616 0.79454
35 -4.7549 0.74034
36 -4.7433 0.64702
37 -4.7316 0.55801
38 -4.7256 0.51364
39 -4.7086 0.39615
40 -4.6968 0.32172
41 -4.6772 0.21304
42 -4.6662 0.16054
43 -4.6373 0.05148
44 -4.6283 0.02580
45 -4.6142 -0.00735
46 -4.5988 -0.03429
47 -4.5912 -0.04448
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6311 2.00000
2 -16.2704 2.00000
3 -16.2643 2.00000
4 -16.2163 2.00000
5 -12.5687 2.00000
6 -12.4436 2.00000
7 -11.7289 2.00000
8 -11.7215 2.00000
9 -11.6539 2.00000
10 -11.5975 2.00000
11 -7.2302 2.00000
12 -7.0757 2.00000
13 -5.2846 2.00239
14 -5.2097 2.01070
15 -5.1667 2.02157
16 -5.1528 2.02633
17 -5.0841 2.05614
18 -5.0484 2.06886
19 -5.0180 2.06949
20 -4.9795 2.04283
21 -4.9506 1.99129
22 -4.9362 1.95280
23 -4.8984 1.80443
24 -4.8895 1.75899
25 -4.8792 1.70168
26 -4.8649 1.61361
27 -4.8530 1.53277
28 -4.8364 1.41124
29 -4.8311 1.37093
30 -4.8130 1.22574
31 -4.7994 1.11250
32 -4.7920 1.05007
33 -4.7793 0.94272
34 -4.7645 0.81900
35 -4.7486 0.68956
36 -4.7306 0.55010
37 -4.7286 0.53572
38 -4.7216 0.48473
39 -4.7088 0.39698
40 -4.6873 0.26683
41 -4.6771 0.21284
42 -4.6676 0.16697
43 -4.6403 0.06105
44 -4.6317 0.03498
45 -4.6233 0.01301
46 -4.6174 -0.00053
47 -4.5645 -0.06599
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6310 2.00000
2 -16.2704 2.00000
3 -16.2643 2.00000
4 -16.2163 2.00000
5 -12.5687 2.00000
6 -12.4436 2.00000
7 -11.7289 2.00000
8 -11.7215 2.00000
9 -11.6539 2.00000
10 -11.5975 2.00000
11 -7.2302 2.00000
12 -7.0757 2.00000
13 -5.2905 2.00210
14 -5.2370 2.00645
15 -5.1779 2.01821
16 -5.1312 2.03489
17 -5.0755 2.05983
18 -5.0422 2.07001
19 -5.0102 2.06709
20 -4.9880 2.05224
21 -4.9467 1.98185
22 -4.9286 1.92840
23 -4.9010 1.81684
24 -4.8776 1.69233
25 -4.8645 1.61098
26 -4.8569 1.55993
27 -4.8471 1.49127
28 -4.8256 1.32772
29 -4.8156 1.24751
30 -4.8073 1.17908
31 -4.7999 1.11719
32 -4.7870 1.00789
33 -4.7833 0.97660
34 -4.7696 0.86139
35 -4.7628 0.80446
36 -4.7411 0.63019
37 -4.7368 0.59729
38 -4.7189 0.46557
39 -4.7155 0.44192
40 -4.7066 0.38298
41 -4.6774 0.21426
42 -4.6672 0.16522
43 -4.6425 0.06817
44 -4.6340 0.04171
45 -4.6300 0.03030
46 -4.5940 -0.04097
47 -4.5740 -0.06062
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002
0.000 0.000 0.003 -7.342 -0.001 0.004 -10.180 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177
0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003
0.000 0.000 0.004 -10.180 -0.001 0.006 -13.469 -0.001
-0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.001 -13.463
total augmentation occupancy for first ion, spin component: 1
2.700 -0.324 -0.012 -0.011 0.016 0.001 0.002 -0.003
-0.324 0.041 0.010 0.008 -0.011 -0.000 -0.000 0.000
-0.012 0.010 1.017 0.028 0.013 -0.001 -0.001 -0.000
-0.011 0.008 0.028 1.001 -0.008 -0.001 -0.001 0.001
0.016 -0.011 0.013 -0.008 1.026 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -240.85987 -189.06164 -342.07742 -38.00145 -12.55086 2.87205
Hartree 327.72520 389.04539 261.27782 -26.42934 -11.42109 10.93097
E(xc) -193.35181 -193.24346 -193.36847 0.01438 -0.06859 -0.01288
Local -721.65216 -832.47175 -542.05714 68.50766 24.63278 -5.43336
n-local 173.47611 167.69845 164.10044 -1.81902 -0.01411 -3.89686
augment -34.80209 -33.49591 -32.48640 0.39464 0.04048 1.02564
Kinetic 668.53600 668.16700 665.13688 -2.94375 0.77835 -5.27753
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4593395 -17.8926315 -14.0050265 -0.2768883 1.3969659 0.2080323
in kB -11.4669460 -13.2718373 -10.3882111 -0.2053816 1.0361977 0.1543077
external PRESSURE = -11.7089981 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.114E+02 -.422E+00 -.447E+01 -.116E+02 0.655E+00 0.458E+01 0.130E+00 -.267E+00 -.107E+00 -.410E-02 0.525E-02 -.136E-02
0.980E+01 -.178E+01 -.404E+01 -.994E+01 0.190E+01 0.382E+01 0.162E+00 -.676E-01 0.316E+00 -.771E-02 -.132E-01 0.211E-02
-.285E+02 -.853E+01 -.780E+00 0.285E+02 0.885E+01 0.660E+00 0.130E-01 -.328E+00 0.106E+00 0.128E-01 -.287E-02 0.132E-01
0.152E+01 0.592E+01 0.330E+01 -.167E+01 -.588E+01 -.310E+01 0.138E+00 0.178E-01 -.238E+00 -.358E-02 0.176E-02 -.253E-02
0.610E+01 0.165E+02 -.757E+01 -.890E+01 -.181E+02 0.924E+01 0.278E+01 0.160E+01 -.171E+01 -.627E-03 0.395E-02 0.448E-02
-.660E+01 -.175E+01 -.469E+01 0.662E+01 0.176E+01 0.451E+01 0.512E-01 -.377E-01 0.215E+00 0.456E-02 0.438E-02 -.339E-02
-.673E+01 0.382E+01 0.301E+01 0.686E+01 -.409E+01 -.294E+01 -.163E+00 0.287E+00 -.842E-01 0.436E-02 0.473E-02 -.677E-02
0.511E+00 0.395E+01 0.173E+00 -.425E+00 -.393E+01 -.240E+00 -.824E-01 -.310E-01 0.861E-01 -.131E-02 0.477E-02 0.714E-02
0.299E+02 -.165E+02 0.499E+01 -.325E+02 0.183E+02 -.407E+01 0.262E+01 -.189E+01 -.879E+00 -.751E-02 -.204E-02 -.228E-02
0.292E+01 0.561E+01 0.334E+01 -.265E+01 -.522E+01 -.302E+01 -.252E+00 -.389E+00 -.351E+00 -.709E-02 -.936E-02 0.277E-02
-.776E+01 0.706E+01 0.583E+01 0.100E+02 -.906E+01 -.626E+01 -.224E+01 0.201E+01 0.416E+00 -.339E-02 0.376E-04 -.964E-03
-.301E+01 -.114E+01 0.168E+01 0.297E+01 0.115E+01 -.168E+01 -.202E-01 0.276E-01 -.201E-01 0.184E-02 -.118E-02 -.111E-02
-.190E+02 -.292E+01 0.600E+01 0.216E+02 0.397E+01 -.693E+01 -.257E+01 -.105E+01 0.917E+00 0.261E-02 0.193E-02 0.465E-04
0.125E+01 0.363E+00 -.135E+01 -.119E+01 -.433E+00 0.136E+01 -.214E-01 0.573E-02 -.214E-01 -.899E-03 0.208E-02 0.281E-03
-.159E+01 -.166E+01 0.172E+01 0.153E+01 0.175E+01 -.174E+01 0.569E-02 0.383E-01 0.570E-01 -.233E-02 -.159E-02 -.223E-03
-.433E+01 -.448E+01 0.929E+00 0.433E+01 0.441E+01 -.962E+00 -.206E-01 0.106E+00 -.293E-01 0.550E-03 -.398E-03 0.143E-02
-.223E+01 -.148E+01 -.318E+01 0.225E+01 0.150E+01 0.316E+01 0.244E-02 0.555E-02 0.370E-01 0.205E-02 -.593E-03 0.105E-02
0.169E+01 -.713E+00 -.195E+01 -.169E+01 0.653E+00 0.195E+01 -.214E-01 0.259E-01 -.510E-02 -.152E-03 -.909E-03 -.731E-03
0.580E+01 0.636E+00 0.181E+00 -.580E+01 -.678E+00 -.169E+00 -.174E-01 0.211E-01 -.230E-01 -.242E-02 -.292E-03 0.168E-03
0.258E+01 0.219E+00 -.198E+01 -.260E+01 -.240E+00 0.194E+01 -.117E-01 -.264E-01 0.804E-02 -.169E-02 0.156E-02 0.113E-02
-.106E+01 -.613E+00 0.451E+00 0.106E+01 0.667E+00 -.466E+00 -.432E-02 -.320E-01 0.327E-02 0.132E-03 0.755E-03 0.145E-02
0.149E+01 -.128E+00 0.103E+01 -.151E+01 0.102E+00 -.105E+01 0.965E-02 0.144E-02 -.847E-02 0.292E-03 0.568E-03 -.107E-02
0.120E+01 -.136E+01 -.293E+01 -.126E+01 0.133E+01 0.286E+01 0.306E-01 0.352E-01 0.154E-01 -.206E-02 0.392E-03 0.172E-02
0.249E+01 0.316E+00 -.218E+01 -.244E+01 -.290E+00 0.213E+01 -.278E-01 -.327E-01 0.657E-02 -.473E-03 -.135E-02 -.112E-02
0.458E+01 -.175E+00 0.819E+00 -.452E+01 0.106E+00 -.741E+00 0.114E-01 0.349E-01 -.439E-01 -.152E-02 -.380E-02 -.145E-04
-.140E+01 0.332E+00 -.113E+01 0.148E+01 -.412E+00 0.118E+01 0.121E-01 0.818E-01 0.140E-01 0.779E-03 -.181E-02 0.154E-02
-.160E+01 -.166E+01 -.254E+01 0.155E+01 0.170E+01 0.251E+01 -.233E-01 -.461E-01 0.314E-01 0.575E-03 -.739E-03 -.810E-03
0.452E+01 -.950E+00 0.332E+01 -.449E+01 0.993E+00 -.333E+01 0.267E-01 -.353E-01 0.266E-01 0.265E-03 0.823E-03 -.209E-02
-.445E+01 0.155E+01 0.326E+01 0.446E+01 -.155E+01 -.323E+01 -.375E-01 -.418E-01 0.747E-02 0.986E-03 0.122E-02 -.170E-02
-----------------------------------------------------------------------------------------------
-.480E+00 -.129E-01 0.126E+01 -.338E-13 -.178E-14 -.355E-14 0.485E+00 0.275E-01 -.126E+01 -.150E-01 -.594E-02 0.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39262 12.39813 6.08812 -0.004194 -0.029219 0.004410
14.49266 7.00138 9.65536 0.018096 0.039150 0.092962
6.76611 5.39271 5.10685 -0.032993 -0.010298 -0.000967
1.93357 3.43718 11.66278 -0.019866 0.050501 -0.036757
4.41817 1.09267 5.34809 -0.011294 -0.002045 -0.030020
7.53497 2.82431 10.49348 0.078017 -0.018544 0.029591
4.87736 -0.94117 12.05169 -0.027934 0.028830 -0.017579
10.04476 0.22718 6.73547 0.002101 -0.006855 0.025677
-0.03779 8.54933 3.73174 0.009702 -0.035022 0.043426
2.86313 5.41446 4.28515 0.012356 -0.015327 -0.029718
1.09644 7.53458 3.50166 0.026725 0.009020 -0.015997
8.13398 7.81535 1.75037 -0.056745 0.045278 -0.019210
5.78050 1.63337 4.86878 -0.040353 0.005686 -0.014838
11.84162 12.49649 11.52426 0.038469 -0.062078 -0.004095
1.85460 8.20826 0.26361 -0.051012 0.130353 0.036850
4.67287 8.68423 4.07966 -0.027377 0.029265 -0.062069
3.66545 7.38802 8.26301 0.019910 0.024113 0.015141
10.47768 8.95886 10.58836 -0.015070 -0.035656 -0.006455
14.28738 4.34657 5.36359 -0.016418 -0.021183 -0.011472
13.23635 2.80591 8.72914 -0.028742 -0.045991 -0.027474
10.60409 4.99055 6.12564 -0.003120 0.022795 -0.010888
11.87337 3.30430 2.32902 -0.006342 -0.024284 -0.032873
-0.05569 10.99706 9.85171 -0.023363 0.011647 -0.050676
11.25548 5.22107 10.95207 0.026426 -0.008777 -0.037451
12.22347 8.25064 6.88230 0.066652 -0.038220 0.033672
6.74091 9.71282 8.08940 0.099141 -0.000633 0.067901
7.89072 6.72969 8.92937 -0.068407 -0.009524 0.002486
12.57308 -0.80863 2.99772 0.062401 0.008583 0.014302
8.04152 1.82359 3.02852 -0.026765 -0.041567 0.042121
-----------------------------------------------------------------------------------
total drift: -0.009734 0.008685 0.009163
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.9667551652 eV
energy without entropy= -20.3790293458 energy(sigma->0) = -20.77084656
d Force =-0.2780227E-03[ 0.139E-02,-0.194E-02] d Energy =-0.2712142E-03-0.681E-05
d Force =-0.1357020E+00[-0.151E+00,-0.120E+00] d Ewald =-0.1356953E+00-0.671E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.590E-02 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 80.9259
eigenvalue spectrum of G is300.6748300.6748 60.0024 60.0024 8.9933 12.9941 14.2101 29.7075 29.7075 36.6091
36.6091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3574199E-01 (-0.7761426E+00)
number of electron 64.0000040 magnetization
augmentation part -0.5570824 magnetization
free energy = -0.209310218199E+02 energy without entropy= -0.203401316323E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1518099E+00 (-0.4640028E-01)
number of electron 64.0000047 magnetization
augmentation part -0.3641724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0245
0.0245
free energy = -0.210828316739E+02 energy without entropy= -0.206075145549E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1435608E+00 (-0.3606781E-01)
number of electron 64.0000040 magnetization
augmentation part -0.5077534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0601
0.0997 0.0205
free energy = -0.209392708411E+02 energy without entropy= -0.203736614273E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2030762E-01 (-0.9398383E-02)
number of electron 64.0000040 magnetization
augmentation part -0.6619223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0920
0.2290 0.0279 0.0191
free energy = -0.209595784613E+02 energy without entropy= -0.203559272145E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1045036E-01 (-0.7200898E-02)
number of electron 64.0000038 magnetization
augmentation part -0.5715260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0982
0.3057 0.0429 0.0192 0.0249
free energy = -0.209491280977E+02 energy without entropy= -0.203477504070E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.9080370E-02 (-0.7923618E-02)
number of electron 64.0000047 magnetization
augmentation part -0.4700494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1326
0.5063 0.0905 0.0286 0.0198 0.0177
free energy = -0.209582084682E+02 energy without entropy= -0.203933147850E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1423217E-01 (-0.5611912E-02)
number of electron 64.0000041 magnetization
augmentation part -0.5389581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1263
0.5392 0.1022 0.0505 0.0284 0.0196 0.0177
free energy = -0.209439763012E+02 energy without entropy= -0.203654006333E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 8) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.8497856E-02 (-0.3155156E-02)
number of electron 64.0000038 magnetization
augmentation part -0.5895422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1297
0.5866 0.1581 0.0801 0.0284 0.0198 0.0179 0.0169
free energy = -0.209524741576E+02 energy without entropy= -0.203485560208E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 9) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1021182E-01 (-0.2544458E-02)
number of electron 64.0000041 magnetization
augmentation part -0.5481640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1366
0.5310 0.2846 0.1165 0.0777 0.0284 0.0199 0.0177 0.0168
free energy = -0.209422623401E+02 energy without entropy= -0.203550349962E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2475488E-02 (-0.4103467E-03)
number of electron 64.0000040 magnetization
augmentation part -0.5479787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1730
0.5658 0.5658 0.1597 0.1065 0.0762 0.0284 0.0199 0.0177 0.0168
free energy = -0.209447378277E+02 energy without entropy= -0.203547408258E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 11) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2838447E-03 (-0.2648364E-03)
number of electron 64.0000041 magnetization
augmentation part -0.5457095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2163
0.8004 0.8004 0.1906 0.1214 0.0912 0.0762 0.0284 0.0199 0.0177 0.0168
free energy = -0.209450216724E+02 energy without entropy= -0.203578327766E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2371157E-03 (-0.1976577E-03)
number of electron 64.0000040 magnetization
augmentation part -0.5509747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2638
1.0788 1.0788 0.2348 0.1614 0.1080 0.0807 0.0764 0.0284 0.0199 0.0177
0.0168
free energy = -0.209447845567E+02 energy without entropy= -0.203549503904E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1117561E-03 (-0.8574882E-04)
number of electron 64.0000040 magnetization
augmentation part -0.5495840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2825
1.2149 1.2149 0.2949 0.1925 0.1327 0.1026 0.0796 0.0752 0.0284 0.0199
0.0177 0.0168
free energy = -0.209446728006E+02 energy without entropy= -0.203552525696E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5192487E-04 (-0.4328126E-04)
number of electron 64.0000040 magnetization
augmentation part -0.5509008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3055
1.6717 1.0615 0.4363 0.2185 0.1533 0.1083 0.0859 0.0776 0.0749 0.0284
0.0199 0.0177 0.0168
free energy = -0.209447247255E+02 energy without entropy= -0.203546012233E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.4807594E-05 (-0.3315618E-04)
number of electron 64.0000040 magnetization
augmentation part -0.5523875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3123
1.8585 1.0034 0.5087 0.2497 0.1837 0.1434 0.1075 0.0837 0.0775 0.0739
0.0284 0.0199 0.0177 0.0168
free energy = -0.209447199179E+02 energy without entropy= -0.203548520149E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3480342E-05 (-0.2555581E-04)
number of electron 64.0000040 magnetization
augmentation part -0.5513588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3285
2.0192 0.9351 0.6825 0.3818 0.2115 0.1526 0.0284 0.0199 0.0177 0.0168
0.1230 0.1056 0.0831 0.0774 0.0737
free energy = -0.209447233983E+02 energy without entropy= -0.203552097252E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9988107E-05 (-0.1439512E-04)
number of electron 64.0000040 magnetization
augmentation part -0.5506605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3440
2.1861 0.9081 0.9081 0.4364 0.2193 0.1723 0.1484 0.0284 0.0199 0.0177
0.0168 0.1094 0.0987 0.0838 0.0736 0.0771
free energy = -0.209447333864E+02 energy without entropy= -0.203552989500E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 18) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.1412551E-04 (-0.5967156E-05)
number of electron 64.0000040 magnetization
augmentation part -0.5504614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3488
2.2528 0.9450 0.9450 0.4545 0.2520 0.2520 0.1621 0.1436 0.0284 0.0199
0.0177 0.0168 0.1080 0.0983 0.0830 0.0772 0.0737
free energy = -0.209447192609E+02 energy without entropy= -0.203553774749E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 19) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) :-0.2340721E-05 (-0.1782779E-05)
number of electron 64.0000040 magnetization
augmentation part -0.5504614 magnetization
free energy = -0.209447216016E+02 energy without entropy= -0.203553845208E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.7983 2 -74.0060 3 -73.9870 4 -96.2139 5 -95.6599
6 -96.0903 7 -96.1019 8 -96.3162 9 -95.7402 10 -78.8804
11 -40.8549 12 -40.5316 13 -41.0613 14 -40.5963 15 -40.2410
16 -40.5007 17 -40.6233 18 -40.7041 19 -40.7325 20 -40.6037
21 -40.6811 22 -40.6217 23 -40.6224 24 -40.6774 25 -40.5085
26 -40.3050 27 -40.6468 28 -40.3603 29 -40.1418
E-fermi : -4.7858 XC(G=0): -3.4249 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6312 2.00000
2 -16.2709 2.00000
3 -16.2641 2.00000
4 -16.2158 2.00000
5 -12.5663 2.00000
6 -12.4495 2.00000
7 -11.7277 2.00000
8 -11.7218 2.00000
9 -11.6526 2.00000
10 -11.5968 2.00000
11 -7.2269 2.00000
12 -7.0795 2.00000
13 -5.2926 2.00198
14 -5.2227 2.00843
15 -5.1760 2.01867
16 -5.0901 2.05335
17 -5.0624 2.06475
18 -5.0362 2.07069
19 -5.0293 2.07090
20 -5.0161 2.06910
21 -4.9433 1.97368
22 -4.9325 1.94203
23 -4.9210 1.90275
24 -4.8889 1.75710
25 -4.8782 1.69714
26 -4.8664 1.62465
27 -4.8617 1.59434
28 -4.8517 1.52575
29 -4.8204 1.28873
30 -4.8139 1.23567
31 -4.8033 1.14792
32 -4.7963 1.08890
33 -4.7849 0.99256
34 -4.7630 0.80915
35 -4.7604 0.78759
36 -4.7471 0.67989
37 -4.7232 0.49798
38 -4.7108 0.41228
39 -4.6983 0.33276
40 -4.6878 0.27113
41 -4.6711 0.18456
42 -4.6545 0.11253
43 -4.6518 0.10237
44 -4.6347 0.04470
45 -4.6171 -0.00068
46 -4.6040 -0.02575
47 -4.5677 -0.06425
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6311 2.00000
2 -16.2709 2.00000
3 -16.2641 2.00000
4 -16.2158 2.00000
5 -12.5663 2.00000
6 -12.4495 2.00000
7 -11.7277 2.00000
8 -11.7218 2.00000
9 -11.6526 2.00000
10 -11.5969 2.00000
11 -7.2268 2.00000
12 -7.0794 2.00000
13 -5.3026 2.00158
14 -5.2388 2.00620
15 -5.1424 2.03017
16 -5.1188 2.04019
17 -5.0763 2.05941
18 -5.0479 2.06891
19 -5.0368 2.07064
20 -4.9611 2.01427
21 -4.9444 1.97655
22 -4.9274 1.92527
23 -4.9152 1.88003
24 -4.8967 1.79718
25 -4.8706 1.65157
26 -4.8663 1.62432
27 -4.8480 1.49924
28 -4.8305 1.36814
29 -4.8245 1.32085
30 -4.8074 1.18237
31 -4.7992 1.11317
32 -4.7872 1.01194
33 -4.7798 0.94963
34 -4.7624 0.80350
35 -4.7552 0.74487
36 -4.7438 0.65382
37 -4.7297 0.54565
38 -4.7248 0.50964
39 -4.7091 0.40089
40 -4.6967 0.32260
41 -4.6783 0.22014
42 -4.6670 0.16564
43 -4.6372 0.05213
44 -4.6274 0.02410
45 -4.6131 -0.00905
46 -4.5967 -0.03698
47 -4.5913 -0.04402
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6311 2.00000
2 -16.2709 2.00000
3 -16.2641 2.00000
4 -16.2158 2.00000
5 -12.5662 2.00000
6 -12.4495 2.00000
7 -11.7277 2.00000
8 -11.7218 2.00000
9 -11.6526 2.00000
10 -11.5968 2.00000
11 -7.2269 2.00000
12 -7.0794 2.00000
13 -5.2841 2.00240
14 -5.2077 2.01103
15 -5.1677 2.02118
16 -5.1502 2.02720
17 -5.0857 2.05531
18 -5.0451 2.06947
19 -5.0170 2.06932
20 -4.9797 2.04343
21 -4.9493 1.98881
22 -4.9361 1.95330
23 -4.8977 1.80229
24 -4.8896 1.76089
25 -4.8799 1.70726
26 -4.8657 1.62055
27 -4.8514 1.52354
28 -4.8369 1.41759
29 -4.8313 1.37450
30 -4.8115 1.21614
31 -4.7990 1.11171
32 -4.7922 1.05482
33 -4.7787 0.94025
34 -4.7640 0.81715
35 -4.7481 0.68731
36 -4.7321 0.56356
37 -4.7296 0.54472
38 -4.7204 0.47808
39 -4.7088 0.39925
40 -4.6869 0.26619
41 -4.6774 0.21557
42 -4.6667 0.16417
43 -4.6404 0.06228
44 -4.6315 0.03544
45 -4.6233 0.01374
46 -4.6166 -0.00175
47 -4.5644 -0.06592
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6310 2.00000
2 -16.2709 2.00000
3 -16.2641 2.00000
4 -16.2157 2.00000
5 -12.5662 2.00000
6 -12.4495 2.00000
7 -11.7277 2.00000
8 -11.7218 2.00000
9 -11.6526 2.00000
10 -11.5968 2.00000
11 -7.2269 2.00000
12 -7.0794 2.00000
13 -5.2890 2.00215
14 -5.2341 2.00679
15 -5.1785 2.01794
16 -5.1297 2.03537
17 -5.0796 2.05800
18 -5.0413 2.07012
19 -5.0088 2.06665
20 -4.9892 2.05363
21 -4.9448 1.97763
22 -4.9279 1.92697
23 -4.8998 1.81225
24 -4.8779 1.69524
25 -4.8651 1.61648
26 -4.8548 1.54759
27 -4.8452 1.47956
28 -4.8253 1.32772
29 -4.8151 1.24566
30 -4.8063 1.17273
31 -4.7995 1.11596
32 -4.7867 1.00819
33 -4.7832 0.97805
34 -4.7702 0.86842
35 -4.7619 0.79953
36 -4.7420 0.63929
37 -4.7365 0.59668
38 -4.7198 0.47403
39 -4.7156 0.44493
40 -4.7069 0.38695
41 -4.6758 0.20768
42 -4.6657 0.15981
43 -4.6414 0.06552
44 -4.6340 0.04246
45 -4.6301 0.03148
46 -4.5952 -0.03899
47 -4.5729 -0.06116
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002
0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176
0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003
0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.001
-0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.001 -13.462
total augmentation occupancy for first ion, spin component: 1
2.702 -0.324 -0.013 -0.012 0.016 0.001 0.001 -0.003
-0.324 0.041 0.010 0.009 -0.011 -0.000 -0.000 0.000
-0.013 0.010 1.016 0.027 0.014 -0.001 -0.001 -0.000
-0.012 0.009 0.027 1.003 -0.008 -0.001 -0.001 0.001
0.016 -0.011 0.014 -0.008 1.026 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -239.99426 -189.94455 -342.66023 -37.79168 -12.15513 3.00718
Hartree 328.60077 388.14962 260.72370 -26.31687 -11.04487 11.06332
E(xc) -193.35332 -193.24506 -193.36716 0.01398 -0.06848 -0.01125
Local -723.31783 -830.67909 -540.95575 68.26439 23.90537 -5.67385
n-local 173.42934 167.70979 164.05636 -1.85683 -0.03186 -3.89927
augment -34.78930 -33.49748 -32.47810 0.40550 0.04392 1.02640
Kinetic 668.58194 668.16335 665.22664 -2.98214 0.72610 -5.33851
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3733639 -17.8741357 -13.9852579 -0.2636596 1.3750555 0.1740264
in kB -11.4031737 -13.2581181 -10.3735478 -0.1955692 1.0199457 0.1290839
external PRESSURE = -11.6782798 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.117E+02 -.250E+00 -.455E+01 -.118E+02 0.465E+00 0.469E+01 0.147E+00 -.238E+00 -.146E+00 -.239E-02 0.385E-02 -.231E-02
0.963E+01 -.172E+01 -.404E+01 -.974E+01 0.180E+01 0.382E+01 0.129E+00 -.286E-01 0.314E+00 -.104E-01 -.300E-02 -.463E-02
-.285E+02 -.850E+01 -.851E+00 0.284E+02 0.882E+01 0.745E+00 0.999E-02 -.324E+00 0.967E-01 0.129E-01 -.334E-02 0.426E-02
0.173E+01 0.580E+01 0.371E+01 -.193E+01 -.574E+01 -.355E+01 0.196E+00 -.215E-01 -.187E+00 0.237E-02 -.228E-02 0.195E-02
0.613E+01 0.165E+02 -.772E+01 -.893E+01 -.181E+02 0.940E+01 0.277E+01 0.160E+01 -.171E+01 0.736E-02 -.171E-02 0.129E-02
-.663E+01 -.170E+01 -.458E+01 0.667E+01 0.172E+01 0.439E+01 0.277E-01 -.271E-01 0.220E+00 0.329E-02 -.311E-03 -.342E-02
-.670E+01 0.387E+01 0.315E+01 0.682E+01 -.415E+01 -.309E+01 -.144E+00 0.321E+00 -.758E-01 0.603E-02 -.780E-03 0.574E-03
0.230E+00 0.399E+01 0.943E-01 -.148E+00 -.399E+01 -.141E+00 -.698E-01 -.180E-02 0.627E-01 -.517E-02 0.400E-02 0.339E-02
0.300E+02 -.166E+02 0.486E+01 -.326E+02 0.185E+02 -.392E+01 0.260E+01 -.191E+01 -.895E+00 0.258E-03 -.223E-02 0.213E-02
0.294E+01 0.549E+01 0.315E+01 -.268E+01 -.513E+01 -.281E+01 -.247E+00 -.377E+00 -.367E+00 0.906E-02 0.218E-02 -.282E-02
-.770E+01 0.707E+01 0.584E+01 0.997E+01 -.908E+01 -.628E+01 -.224E+01 0.202E+01 0.420E+00 -.178E-02 0.159E-02 -.592E-03
-.300E+01 -.114E+01 0.168E+01 0.296E+01 0.116E+01 -.168E+01 -.203E-01 0.280E-01 -.202E-01 -.433E-03 0.330E-04 -.629E-03
-.190E+02 -.299E+01 0.597E+01 0.215E+02 0.406E+01 -.691E+01 -.257E+01 -.105E+01 0.918E+00 0.233E-02 -.465E-03 0.867E-03
0.122E+01 0.366E+00 -.128E+01 -.116E+01 -.434E+00 0.131E+01 -.211E-01 0.543E-02 -.207E-01 -.188E-02 0.209E-02 -.190E-02
-.161E+01 -.167E+01 0.174E+01 0.154E+01 0.175E+01 -.177E+01 0.434E-02 0.362E-01 0.560E-01 0.134E-02 0.126E-02 0.151E-03
-.430E+01 -.452E+01 0.914E+00 0.429E+01 0.443E+01 -.946E+00 -.203E-01 0.106E+00 -.300E-01 0.142E-02 0.121E-02 -.833E-03
-.216E+01 -.146E+01 -.322E+01 0.219E+01 0.149E+01 0.319E+01 0.316E-02 0.701E-02 0.360E-01 0.932E-03 -.558E-03 0.113E-02
0.169E+01 -.777E+00 -.192E+01 -.168E+01 0.707E+00 0.192E+01 -.219E-01 0.249E-01 -.500E-02 -.150E-02 -.951E-05 -.120E-02
0.576E+01 0.612E+00 0.168E+00 -.576E+01 -.657E+00 -.149E+00 -.176E-01 0.215E-01 -.226E-01 -.234E-02 -.549E-03 -.410E-03
0.255E+01 0.249E+00 -.201E+01 -.257E+01 -.271E+00 0.197E+01 -.120E-01 -.268E-01 0.705E-02 -.253E-02 0.322E-05 0.574E-03
-.105E+01 -.577E+00 0.440E+00 0.106E+01 0.640E+00 -.452E+00 -.388E-02 -.312E-01 0.324E-02 -.111E-02 -.131E-02 0.327E-03
0.145E+01 -.106E+00 0.980E+00 -.147E+01 0.827E-01 -.102E+01 0.938E-02 0.165E-02 -.951E-02 -.903E-03 0.735E-03 -.440E-04
0.119E+01 -.139E+01 -.279E+01 -.125E+01 0.136E+01 0.274E+01 0.309E-01 0.349E-01 0.174E-01 -.526E-03 0.389E-03 -.108E-02
0.246E+01 0.354E+00 -.215E+01 -.241E+01 -.321E+00 0.212E+01 -.268E-01 -.315E-01 0.744E-02 -.123E-02 -.184E-02 -.460E-03
0.451E+01 -.251E+00 0.836E+00 -.446E+01 0.172E+00 -.757E+00 0.110E-01 0.341E-01 -.433E-01 -.912E-03 0.318E-03 0.278E-03
-.146E+01 0.292E+00 -.116E+01 0.153E+01 -.376E+00 0.121E+01 0.102E-01 0.819E-01 0.152E-01 0.273E-02 0.868E-03 0.803E-03
-.157E+01 -.170E+01 -.250E+01 0.152E+01 0.172E+01 0.248E+01 -.233E-01 -.480E-01 0.319E-01 0.384E-03 -.614E-03 0.159E-03
0.447E+01 -.929E+00 0.325E+01 -.444E+01 0.971E+00 -.327E+01 0.266E-01 -.351E-01 0.266E-01 -.826E-03 0.144E-02 0.105E-02
-.448E+01 0.155E+01 0.326E+01 0.449E+01 -.155E+01 -.323E+01 -.380E-01 -.423E-01 0.701E-02 0.971E-03 0.899E-04 0.676E-03
-----------------------------------------------------------------------------------------------
-.531E+00 -.120E+00 0.129E+01 0.799E-14 -.178E-14 -.222E-14 0.501E+00 0.121E+00 -.130E+01 0.174E-01 0.107E-02 -.716E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.40254 12.41717 6.06796 0.003045 -0.019504 -0.008824
14.47774 7.00455 9.64859 0.006595 0.048544 0.092089
6.77443 5.39402 5.10076 -0.034026 -0.008608 -0.004603
1.95599 3.41574 11.69299 -0.003462 0.034744 -0.024932
4.42770 1.08746 5.34884 -0.017786 -0.012893 -0.026645
7.52503 2.82954 10.49353 0.068059 -0.014667 0.029797
4.89301 -0.95399 12.06495 -0.022475 0.039559 -0.020493
10.03313 0.23475 6.72566 0.007829 0.003375 0.019992
-0.03867 8.54527 3.73206 0.005983 -0.034270 0.044962
2.87230 5.42033 4.28209 0.015496 -0.012159 -0.033893
1.09420 7.53033 3.50018 0.031517 0.004182 -0.019161
8.14536 7.81139 1.74833 -0.056333 0.046592 -0.020227
5.78747 1.63263 4.86933 -0.032450 0.011497 -0.018364
11.83647 12.50948 11.52769 0.042923 -0.060704 0.003298
1.85219 8.17303 0.25550 -0.061450 0.120294 0.032566
4.68063 8.68006 4.08248 -0.027832 0.027091 -0.063015
3.65909 7.40146 8.25159 0.028988 0.033468 0.012974
10.48048 8.95886 10.59538 -0.016513 -0.045151 -0.004798
14.28500 4.35178 5.37208 -0.018732 -0.024065 -0.004375
13.24250 2.80604 8.72441 -0.027930 -0.048757 -0.035876
10.61111 4.99801 6.13027 0.001253 0.029613 -0.008140
11.86685 3.31929 2.30952 -0.010052 -0.020524 -0.045826
-0.05228 11.00224 9.87955 -0.025071 0.009122 -0.036705
11.25074 5.24048 10.97553 0.030349 -0.000844 -0.028725
12.20092 8.24696 6.88287 0.064273 -0.045570 0.037050
6.70641 9.69645 8.08175 0.082547 -0.001514 0.070451
7.91229 6.72060 8.93374 -0.066485 -0.024015 0.009631
12.56141 -0.81293 2.98081 0.060814 0.008363 0.009810
8.03535 1.82790 3.01851 -0.029076 -0.043199 0.041983
-----------------------------------------------------------------------------------
total drift: -0.012335 0.002648 -0.004391
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.9447216016 eV
energy without entropy= -20.3553845208 energy(sigma->0) = -20.74827591
d Force =-0.2211911E-01[-0.197E-01,-0.245E-01] d Energy =-0.2203356E-01-0.855E-04
d Force = 0.6001720E+00[ 0.572E+00, 0.628E+00] d Ewald = 0.6001136E+00 0.584E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.570E-02 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 118.5784
eigenvalue spectrum of G is717.9579317.4183 97.3735 82.3835 33.9367 33.9367 9.6465 11.3397 16.9198 32.8453
32.8453 36.3376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3574506E-03 (-0.7918644E-02)
number of electron 64.0000039 magnetization
augmentation part -0.5513064 magnetization
free energy = -0.209450767114E+02 energy without entropy= -0.203555563756E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1645354E-02 (-0.5082890E-03)
number of electron 64.0000039 magnetization
augmentation part -0.5476327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0253
0.0253
free energy = -0.209467220659E+02 energy without entropy= -0.203555877345E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.1567488E-02 (-0.5152766E-03)
number of electron 64.0000040 magnetization
augmentation part -0.5438813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0716
0.1246 0.0185
free energy = -0.209451545780E+02 energy without entropy= -0.203606437266E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3243323E-03 (-0.1979273E-03)
number of electron 64.0000039 magnetization
augmentation part -0.5680589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0685
0.1620 0.0257 0.0179
free energy = -0.209454789104E+02 energy without entropy= -0.203515061001E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) : 0.2795038E-03 (-0.1026756E-03)
number of electron 64.0000039 magnetization
augmentation part -0.5523456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0758
0.1998 0.0638 0.0176 0.0220
free energy = -0.209451994066E+02 energy without entropy= -0.203550429298E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1469497E-03 (-0.6738016E-04)
number of electron 64.0000040 magnetization
augmentation part -0.5412571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1195
0.4149 0.1190 0.0273 0.0191 0.0170
free energy = -0.209453463563E+02 energy without entropy= -0.203581184149E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 7) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) : 0.9863138E-04 (-0.5583260E-04)
number of electron 64.0000039 magnetization
augmentation part -0.5523539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1445
0.5851 0.1363 0.0822 0.0273 0.0191 0.0171
free energy = -0.209452477249E+02 energy without entropy= -0.203560169965E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 8) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6720556E-04 (-0.4634365E-04)
number of electron 64.0000040 magnetization
augmentation part -0.5493086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1333
0.6193 0.1425 0.0886 0.0274 0.0170 0.0197 0.0189
free energy = -0.209453149305E+02 energy without entropy= -0.203568540035E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 9) ---------------------------------------
eigenvalue-minimisations : 357
total energy-change (2. order) : 0.1062613E-03 (-0.3012232E-04)
number of electron 64.0000039 magnetization
augmentation part -0.5517528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1325
0.6205 0.1550 0.1226 0.0804 0.0274 0.0192 0.0170 0.0178
free energy = -0.209452086692E+02 energy without entropy= -0.203554846200E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 10) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1612395E-04 (-0.6212826E-05)
number of electron 64.0000039 magnetization
augmentation part -0.5511393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1660
0.5331 0.5331 0.1576 0.1123 0.0762 0.0274 0.0191 0.0170 0.0176
free energy = -0.209452247931E+02 energy without entropy= -0.203557731698E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 11) ---------------------------------------
eigenvalue-minimisations : 202
total energy-change (2. order) :-0.6198534E-05 (-0.2791230E-05)
number of electron 64.0000039 magnetization
augmentation part -0.5511393 magnetization
free energy = -0.209452309917E+02 energy without entropy= -0.203558722145E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.7984 2 -74.0064 3 -73.9870 4 -96.2135 5 -95.6606
6 -96.0913 7 -96.1009 8 -96.3163 9 -95.7396 10 -78.8801
11 -40.8555 12 -40.5311 13 -41.0624 14 -40.5970 15 -40.2404
16 -40.5006 17 -40.6226 18 -40.7046 19 -40.7320 20 -40.6040
21 -40.6817 22 -40.6227 23 -40.6225 24 -40.6791 25 -40.5107
26 -40.3061 27 -40.6463 28 -40.3591 29 -40.1410
E-fermi : -4.7858 XC(G=0): -3.4249 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6311 2.00000
2 -16.2710 2.00000
3 -16.2641 2.00000
4 -16.2158 2.00000
5 -12.5671 2.00000
6 -12.4492 2.00000
7 -11.7276 2.00000
8 -11.7222 2.00000
9 -11.6525 2.00000
10 -11.5967 2.00000
11 -7.2274 2.00000
12 -7.0793 2.00000
13 -5.2930 2.00197
14 -5.2227 2.00843
15 -5.1759 2.01870
16 -5.0902 2.05333
17 -5.0622 2.06482
18 -5.0364 2.07068
19 -5.0297 2.07091
20 -5.0161 2.06909
21 -4.9433 1.97346
22 -4.9323 1.94129
23 -4.9211 1.90276
24 -4.8892 1.75841
25 -4.8783 1.69751
26 -4.8664 1.62447
27 -4.8620 1.59545
28 -4.8518 1.52631
29 -4.8205 1.28829
30 -4.8140 1.23570
31 -4.8035 1.14878
32 -4.7962 1.08758
33 -4.7848 0.99169
34 -4.7630 0.80792
35 -4.7605 0.78775
36 -4.7473 0.68052
37 -4.7232 0.49797
38 -4.7109 0.41290
39 -4.6985 0.33351
40 -4.6878 0.27053
41 -4.6709 0.18344
42 -4.6545 0.11260
43 -4.6519 0.10242
44 -4.6350 0.04539
45 -4.6170 -0.00089
46 -4.6041 -0.02566
47 -4.5675 -0.06440
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6310 2.00000
2 -16.2710 2.00000
3 -16.2641 2.00000
4 -16.2158 2.00000
5 -12.5670 2.00000
6 -12.4492 2.00000
7 -11.7275 2.00000
8 -11.7222 2.00000
9 -11.6525 2.00000
10 -11.5968 2.00000
11 -7.2273 2.00000
12 -7.0792 2.00000
13 -5.3028 2.00157
14 -5.2388 2.00620
15 -5.1426 2.03011
16 -5.1184 2.04036
17 -5.0765 2.05932
18 -5.0482 2.06885
19 -5.0373 2.07061
20 -4.9612 2.01440
21 -4.9445 1.97657
22 -4.9274 1.92532
23 -4.9150 1.87930
24 -4.8966 1.79646
25 -4.8707 1.65130
26 -4.8663 1.62384
27 -4.8480 1.49937
28 -4.8305 1.36806
29 -4.8245 1.32030
30 -4.8074 1.18179
31 -4.7991 1.11203
32 -4.7873 1.01224
33 -4.7799 0.95033
34 -4.7626 0.80479
35 -4.7553 0.74507
36 -4.7439 0.65377
37 -4.7297 0.54551
38 -4.7249 0.50994
39 -4.7090 0.40032
40 -4.6966 0.32210
41 -4.6784 0.22021
42 -4.6672 0.16603
43 -4.6374 0.05265
44 -4.6273 0.02377
45 -4.6130 -0.00931
46 -4.5968 -0.03696
47 -4.5917 -0.04363
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6310 2.00000
2 -16.2710 2.00000
3 -16.2641 2.00000
4 -16.2158 2.00000
5 -12.5670 2.00000
6 -12.4492 2.00000
7 -11.7276 2.00000
8 -11.7221 2.00000
9 -11.6525 2.00000
10 -11.5967 2.00000
11 -7.2274 2.00000
12 -7.0792 2.00000
13 -5.2844 2.00239
14 -5.2079 2.01101
15 -5.1680 2.02110
16 -5.1498 2.02736
17 -5.0860 2.05521
18 -5.0451 2.06948
19 -5.0170 2.06932
20 -4.9797 2.04328
21 -4.9493 1.98877
22 -4.9362 1.95349
23 -4.8978 1.80255
24 -4.8897 1.76125
25 -4.8801 1.70806
26 -4.8658 1.62030
27 -4.8515 1.52394
28 -4.8370 1.41796
29 -4.8313 1.37441
30 -4.8116 1.21646
31 -4.7990 1.11168
32 -4.7924 1.05528
33 -4.7788 0.94047
34 -4.7639 0.81544
35 -4.7481 0.68712
36 -4.7323 0.56447
37 -4.7299 0.54646
38 -4.7204 0.47764
39 -4.7089 0.39958
40 -4.6868 0.26524
41 -4.6775 0.21560
42 -4.6665 0.16298
43 -4.6406 0.06266
44 -4.6315 0.03524
45 -4.6235 0.01399
46 -4.6166 -0.00175
47 -4.5646 -0.06586
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6309 2.00000
2 -16.2710 2.00000
3 -16.2641 2.00000
4 -16.2158 2.00000
5 -12.5670 2.00000
6 -12.4492 2.00000
7 -11.7275 2.00000
8 -11.7221 2.00000
9 -11.6525 2.00000
10 -11.5968 2.00000
11 -7.2273 2.00000
12 -7.0792 2.00000
13 -5.2892 2.00214
14 -5.2342 2.00679
15 -5.1787 2.01792
16 -5.1295 2.03549
17 -5.0801 2.05782
18 -5.0415 2.07008
19 -5.0088 2.06661
20 -4.9894 2.05376
21 -4.9447 1.97713
22 -4.9279 1.92691
23 -4.8998 1.81204
24 -4.8780 1.69560
25 -4.8652 1.61698
26 -4.8548 1.54722
27 -4.8451 1.47787
28 -4.8253 1.32723
29 -4.8151 1.24513
30 -4.8065 1.17362
31 -4.7995 1.11560
32 -4.7870 1.00975
33 -4.7834 0.97934
34 -4.7702 0.86845
35 -4.7619 0.79896
36 -4.7422 0.64077
37 -4.7365 0.59622
38 -4.7200 0.47514
39 -4.7156 0.44457
40 -4.7069 0.38644
41 -4.6758 0.20718
42 -4.6657 0.15953
43 -4.6413 0.06511
44 -4.6340 0.04240
45 -4.6301 0.03128
46 -4.5954 -0.03878
47 -4.5730 -0.06115
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002
0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176
0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003
0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.002
-0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.462
total augmentation occupancy for first ion, spin component: 1
2.702 -0.325 -0.013 -0.012 0.016 0.001 0.001 -0.003
-0.325 0.041 0.010 0.009 -0.011 -0.000 -0.000 0.000
-0.013 0.010 1.015 0.026 0.014 -0.001 -0.001 -0.000
-0.012 0.009 0.026 1.001 -0.008 -0.001 -0.001 0.001
0.016 -0.011 0.014 -0.008 1.025 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -239.94840 -190.00174 -342.68936 -37.74785 -12.08614 2.99063
Hartree 328.74691 387.96673 260.44761 -26.24818 -11.02444 11.04893
E(xc) -193.35440 -193.24571 -193.36774 0.01410 -0.06868 -0.01136
Local -723.55396 -830.44921 -540.68211 68.14471 23.80524 -5.63430
n-local 173.45907 167.73453 164.09381 -1.85838 -0.02776 -3.90396
augment -34.79481 -33.50172 -32.48503 0.40580 0.04283 1.02753
Kinetic 668.55341 668.12545 665.18237 -2.98895 0.72841 -5.34218
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4228911 -17.9023844 -14.0311638 -0.2787512 1.3694591 0.1752922
in kB -11.4399104 -13.2790715 -10.4075984 -0.2067633 1.0157946 0.1300227
external PRESSURE = -11.7088601 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.117E+02 -.251E+00 -.458E+01 -.118E+02 0.470E+00 0.470E+01 0.147E+00 -.240E+00 -.147E+00 0.128E-01 0.268E-03 0.865E-02
0.955E+01 -.170E+01 -.404E+01 -.971E+01 0.178E+01 0.382E+01 0.126E+00 -.253E-01 0.312E+00 0.393E-01 -.111E-01 0.647E-03
-.285E+02 -.851E+01 -.872E+00 0.284E+02 0.882E+01 0.767E+00 0.864E-02 -.325E+00 0.971E-01 -.160E-01 0.435E-02 0.319E-02
0.175E+01 0.578E+01 0.379E+01 -.195E+01 -.573E+01 -.362E+01 0.195E+00 -.191E-01 -.190E+00 0.630E-02 0.460E-02 -.206E-02
0.617E+01 0.165E+02 -.775E+01 -.894E+01 -.181E+02 0.944E+01 0.276E+01 0.160E+01 -.172E+01 -.907E-02 0.428E-02 0.738E-03
-.660E+01 -.171E+01 -.455E+01 0.666E+01 0.172E+01 0.436E+01 0.242E-01 -.312E-01 0.218E+00 -.166E-01 0.565E-02 0.142E-02
-.667E+01 0.388E+01 0.320E+01 0.681E+01 -.417E+01 -.313E+01 -.149E+00 0.326E+00 -.756E-01 -.105E-01 -.320E-02 -.445E-02
0.200E+00 0.400E+01 0.946E-01 -.123E+00 -.399E+01 -.136E+00 -.734E-01 -.463E-03 0.669E-01 -.672E-03 -.160E-03 -.591E-02
0.300E+02 -.166E+02 0.483E+01 -.326E+02 0.185E+02 -.389E+01 0.260E+01 -.191E+01 -.898E+00 0.103E-01 0.109E-02 -.486E-03
0.295E+01 0.548E+01 0.310E+01 -.269E+01 -.512E+01 -.278E+01 -.246E+00 -.378E+00 -.370E+00 -.221E-03 0.319E-02 0.958E-02
-.771E+01 0.706E+01 0.585E+01 0.997E+01 -.908E+01 -.629E+01 -.224E+01 0.202E+01 0.422E+00 0.233E-02 -.845E-03 0.369E-03
-.300E+01 -.114E+01 0.167E+01 0.297E+01 0.116E+01 -.167E+01 -.204E-01 0.281E-01 -.203E-01 -.281E-02 -.295E-03 0.318E-03
-.190E+02 -.300E+01 0.597E+01 0.215E+02 0.407E+01 -.691E+01 -.257E+01 -.106E+01 0.918E+00 -.153E-02 0.193E-02 -.221E-03
0.121E+01 0.371E+00 -.128E+01 -.115E+01 -.437E+00 0.130E+01 -.212E-01 0.549E-02 -.206E-01 0.185E-02 0.586E-03 0.160E-02
-.161E+01 -.167E+01 0.175E+01 0.154E+01 0.175E+01 -.178E+01 0.423E-02 0.363E-01 0.561E-01 0.337E-02 -.193E-02 -.177E-02
-.430E+01 -.450E+01 0.906E+00 0.429E+01 0.443E+01 -.940E+00 -.202E-01 0.107E+00 -.302E-01 -.115E-02 -.210E-02 0.856E-03
-.215E+01 -.146E+01 -.322E+01 0.218E+01 0.148E+01 0.319E+01 0.322E-02 0.713E-02 0.357E-01 -.730E-03 -.175E-02 0.153E-02
0.169E+01 -.779E+00 -.191E+01 -.168E+01 0.709E+00 0.191E+01 -.220E-01 0.250E-01 -.498E-02 -.169E-02 -.783E-03 0.148E-02
0.575E+01 0.613E+00 0.161E+00 -.576E+01 -.658E+00 -.143E+00 -.175E-01 0.216E-01 -.228E-01 0.392E-02 -.448E-03 -.498E-03
0.254E+01 0.249E+00 -.201E+01 -.256E+01 -.272E+00 0.196E+01 -.122E-01 -.269E-01 0.703E-02 0.456E-02 0.811E-03 0.763E-03
-.105E+01 -.573E+00 0.442E+00 0.106E+01 0.635E+00 -.452E+00 -.377E-02 -.310E-01 0.325E-02 -.126E-02 0.896E-04 -.954E-03
0.145E+01 -.104E+00 0.967E+00 -.147E+01 0.821E-01 -.101E+01 0.937E-02 0.161E-02 -.959E-02 0.203E-02 -.586E-04 0.539E-03
0.118E+01 -.139E+01 -.278E+01 -.125E+01 0.136E+01 0.273E+01 0.308E-01 0.348E-01 0.173E-01 0.453E-02 0.597E-03 -.518E-03
0.247E+01 0.355E+00 -.215E+01 -.241E+01 -.324E+00 0.211E+01 -.266E-01 -.315E-01 0.745E-02 0.685E-03 -.412E-03 0.513E-03
0.451E+01 -.260E+00 0.842E+00 -.446E+01 0.178E+00 -.760E+00 0.112E-01 0.337E-01 -.433E-01 0.218E-02 -.420E-05 -.132E-02
-.145E+01 0.295E+00 -.116E+01 0.152E+01 -.375E+00 0.122E+01 0.104E-01 0.819E-01 0.151E-01 -.528E-02 -.315E-02 0.103E-02
-.156E+01 -.170E+01 -.250E+01 0.152E+01 0.172E+01 0.248E+01 -.234E-01 -.481E-01 0.319E-01 -.569E-02 0.143E-03 -.318E-03
0.447E+01 -.925E+00 0.325E+01 -.443E+01 0.969E+00 -.327E+01 0.266E-01 -.349E-01 0.265E-01 0.230E-02 0.678E-04 0.427E-03
-.449E+01 0.155E+01 0.326E+01 0.450E+01 -.155E+01 -.323E+01 -.382E-01 -.424E-01 0.698E-02 -.202E-02 0.564E-03 -.161E-04
-----------------------------------------------------------------------------------------------
-.521E+00 -.131E+00 0.129E+01 0.107E-13 -.164E-13 0.533E-14 0.482E+00 0.130E+00 -.131E+01 0.213E-01 0.193E-02 0.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.40197 12.41754 6.06505 0.003460 -0.020358 -0.010169
14.47572 7.00515 9.64914 0.005629 0.049288 0.090801
6.77460 5.39405 5.10018 -0.034264 -0.008638 -0.004637
1.95814 3.41441 11.69651 -0.001537 0.034929 -0.022871
4.42801 1.08702 5.34824 -0.019128 -0.013708 -0.026073
7.52568 2.82909 10.49508 0.066266 -0.018157 0.030821
4.89550 -0.95428 12.06835 -0.022237 0.040578 -0.016393
10.03154 0.23530 6.72640 0.003468 0.004445 0.020170
-0.03829 8.54438 3.73237 0.006279 -0.034370 0.042928
2.87280 5.41987 4.28128 0.015518 -0.012178 -0.034249
1.09461 7.52973 3.49950 0.031732 0.004383 -0.019026
8.14544 7.81206 1.74750 -0.056206 0.047049 -0.020582
5.78759 1.63238 4.86878 -0.031174 0.012004 -0.019093
11.83533 12.51126 11.52914 0.042981 -0.059841 0.004227
1.85179 8.17284 0.25577 -0.062010 0.119582 0.033081
4.68092 8.68088 4.08135 -0.027515 0.028893 -0.063949
3.65888 7.40371 8.25021 0.030170 0.034076 0.012174
10.48068 8.95918 10.59619 -0.016512 -0.045171 -0.004381
14.28504 4.35248 5.37149 -0.018003 -0.023680 -0.004320
13.24219 2.80520 8.72508 -0.028473 -0.049267 -0.036071
10.61189 4.99984 6.13045 0.002285 0.031061 -0.007630
11.86590 3.31982 2.30537 -0.010053 -0.020491 -0.047855
-0.05313 11.00269 9.87999 -0.024845 0.008708 -0.036145
11.25166 5.24157 10.97671 0.031485 -0.000692 -0.027982
12.20079 8.24450 6.88270 0.064653 -0.047505 0.037155
6.70605 9.69533 8.08209 0.082705 -0.001637 0.069765
7.91258 6.71906 8.93403 -0.066509 -0.024681 0.009841
12.56137 -0.81307 2.97996 0.061358 0.008830 0.009110
8.03416 1.82690 3.01805 -0.029521 -0.043451 0.041356
-----------------------------------------------------------------------------------
total drift: -0.017740 0.001497 -0.004129
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.9452309917 eV
energy without entropy= -20.3558722145 energy(sigma->0) = -20.74877807
d Force = 0.5014303E-03[ 0.537E-03, 0.466E-03] d Energy = 0.5093901E-03-0.796E-05
d Force = 0.4047331E-01[ 0.400E-01, 0.409E-01] d Ewald = 0.4047306E-01 0.250E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.571E-02 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 130.1009
eigenvalue spectrum of G is830.1490403.2833149.9908 59.7787 35.2398 35.2398 38.5540 38.5540 30.3426 30.3426
10.1319 10.1319 19.5737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3650363E-02 (-0.1349062E-01)
number of electron 64.0000040 magnetization
augmentation part -0.5517106 magnetization
free energy = -0.209415744306E+02 energy without entropy= -0.203518648080E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1390889E-02 (-0.5103378E-03)
number of electron 64.0000041 magnetization
augmentation part -0.5265836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0276
0.0276
free energy = -0.209429653200E+02 energy without entropy= -0.203633191490E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1263052E-02 (-0.4192242E-03)
number of electron 64.0000040 magnetization
augmentation part -0.5525503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0749
0.1299 0.0199
free energy = -0.209417022677E+02 energy without entropy= -0.203510359799E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.2348054E-03 (-0.1300067E-03)
number of electron 64.0000039 magnetization
augmentation part -0.5641019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0811
0.1913 0.0327 0.0193
free energy = -0.209419370731E+02 energy without entropy= -0.203498936136E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.1667172E-03 (-0.6725918E-04)
number of electron 64.0000040 magnetization
augmentation part -0.5472826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1110
0.3165 0.0818 0.0191 0.0265
free energy = -0.209417703559E+02 energy without entropy= -0.203524308174E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.2129750E-03 (-0.8153823E-04)
number of electron 64.0000040 magnetization
augmentation part -0.5456900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1196
0.4304 0.1018 0.0284 0.0195 0.0179
free energy = -0.209419833309E+02 energy without entropy= -0.203546273055E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 7) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) : 0.2470166E-03 (-0.7911143E-04)
number of electron 64.0000040 magnetization
augmentation part -0.5521816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1541
0.6267 0.1551 0.0787 0.0277 0.0192 0.0170
free energy = -0.209417363142E+02 energy without entropy= -0.203523881768E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 8) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3393126E-04 (-0.1529087E-04)
number of electron 64.0000040 magnetization
augmentation part -0.5503056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1480
0.6291 0.1693 0.0989 0.0748 0.0276 0.0193 0.0169
free energy = -0.209417702455E+02 energy without entropy= -0.203525029567E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2100369E-04 (-0.1033165E-04)
number of electron 64.0000039 magnetization
augmentation part -0.5528150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1372
0.6231 0.1910 0.1240 0.0769 0.0276 0.0170 0.0193 0.0189
free energy = -0.209417912492E+02 energy without entropy= -0.203513713920E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 10) ---------------------------------------
eigenvalue-minimisations : 195
total energy-change (2. order) : 0.3325918E-04 (-0.8831172E-05)
number of electron 64.0000040 magnetization
augmentation part -0.5506648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1649
0.5250 0.5250 0.1696 0.1080 0.0748 0.0277 0.0193 0.0169 0.0177
free energy = -0.209417579900E+02 energy without entropy= -0.203524333259E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 11) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1241348E-04 (-0.4453817E-05)
number of electron 64.0000040 magnetization
augmentation part -0.5506896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2371
0.8982 0.8982 0.1801 0.1426 0.0960 0.0748 0.0277 0.0193 0.0169 0.0177
free energy = -0.209417704035E+02 energy without entropy= -0.203524966370E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 12) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.1037370E-06 (-0.3563735E-05)
number of electron 64.0000040 magnetization
augmentation part -0.5506896 magnetization
free energy = -0.209417702998E+02 energy without entropy= -0.203520449345E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.7983 2 -74.0062 3 -73.9874 4 -96.2157 5 -95.6608
6 -96.0905 7 -96.1009 8 -96.3155 9 -95.7410 10 -78.8802
11 -40.8547 12 -40.5319 13 -41.0645 14 -40.5965 15 -40.2404
16 -40.5006 17 -40.6234 18 -40.7040 19 -40.7314 20 -40.6039
21 -40.6808 22 -40.6235 23 -40.6220 24 -40.6790 25 -40.5085
26 -40.3027 27 -40.6474 28 -40.3602 29 -40.1420
E-fermi : -4.7859 XC(G=0): -3.4249 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6312 2.00000
2 -16.2710 2.00000
3 -16.2643 2.00000
4 -16.2158 2.00000
5 -12.5683 2.00000
6 -12.4501 2.00000
7 -11.7286 2.00000
8 -11.7218 2.00000
9 -11.6525 2.00000
10 -11.5964 2.00000
11 -7.2279 2.00000
12 -7.0799 2.00000
13 -5.2925 2.00200
14 -5.2222 2.00853
15 -5.1754 2.01888
16 -5.0900 2.05349
17 -5.0619 2.06496
18 -5.0364 2.07069
19 -5.0294 2.07090
20 -5.0160 2.06902
21 -4.9434 1.97336
22 -4.9324 1.94147
23 -4.9212 1.90268
24 -4.8892 1.75782
25 -4.8783 1.69683
26 -4.8667 1.62568
27 -4.8619 1.59466
28 -4.8518 1.52538
29 -4.8207 1.28937
30 -4.8140 1.23538
31 -4.8035 1.14816
32 -4.7965 1.08904
33 -4.7850 0.99205
34 -4.7630 0.80752
35 -4.7606 0.78716
36 -4.7473 0.67987
37 -4.7233 0.49804
38 -4.7111 0.41306
39 -4.6988 0.33455
40 -4.6877 0.26979
41 -4.6713 0.18478
42 -4.6548 0.11322
43 -4.6521 0.10272
44 -4.6350 0.04509
45 -4.6171 -0.00095
46 -4.6043 -0.02556
47 -4.5677 -0.06438
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6311 2.00000
2 -16.2710 2.00000
3 -16.2643 2.00000
4 -16.2157 2.00000
5 -12.5683 2.00000
6 -12.4501 2.00000
7 -11.7285 2.00000
8 -11.7218 2.00000
9 -11.6525 2.00000
10 -11.5965 2.00000
11 -7.2278 2.00000
12 -7.0798 2.00000
13 -5.3022 2.00160
14 -5.2383 2.00628
15 -5.1424 2.03022
16 -5.1183 2.04048
17 -5.0761 2.05956
18 -5.0482 2.06888
19 -5.0370 2.07064
20 -4.9613 2.01431
21 -4.9443 1.97599
22 -4.9273 1.92466
23 -4.9151 1.87917
24 -4.8967 1.79655
25 -4.8707 1.65106
26 -4.8663 1.62323
27 -4.8481 1.49912
28 -4.8306 1.36758
29 -4.8245 1.31950
30 -4.8076 1.18237
31 -4.7993 1.11322
32 -4.7874 1.01284
33 -4.7799 0.94906
34 -4.7627 0.80480
35 -4.7552 0.74366
36 -4.7440 0.65355
37 -4.7298 0.54505
38 -4.7251 0.51083
39 -4.7094 0.40191
40 -4.6967 0.32162
41 -4.6785 0.22038
42 -4.6674 0.16671
43 -4.6379 0.05378
44 -4.6275 0.02408
45 -4.6132 -0.00918
46 -4.5968 -0.03700
47 -4.5919 -0.04353
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6311 2.00000
2 -16.2710 2.00000
3 -16.2643 2.00000
4 -16.2157 2.00000
5 -12.5683 2.00000
6 -12.4501 2.00000
7 -11.7286 2.00000
8 -11.7218 2.00000
9 -11.6525 2.00000
10 -11.5964 2.00000
11 -7.2279 2.00000
12 -7.0798 2.00000
13 -5.2838 2.00243
14 -5.2071 2.01119
15 -5.1682 2.02107
16 -5.1494 2.02753
17 -5.0856 2.05544
18 -5.0450 2.06952
19 -5.0167 2.06921
20 -4.9797 2.04323
21 -4.9493 1.98842
22 -4.9361 1.95292
23 -4.8980 1.80277
24 -4.8897 1.76077
25 -4.8801 1.70736
26 -4.8659 1.62032
27 -4.8515 1.52352
28 -4.8372 1.41856
29 -4.8315 1.37499
30 -4.8119 1.21740
31 -4.7991 1.11144
32 -4.7925 1.05544
33 -4.7789 0.94047
34 -4.7640 0.81575
35 -4.7480 0.68549
36 -4.7321 0.56244
37 -4.7297 0.54465
38 -4.7205 0.47789
39 -4.7090 0.39959
40 -4.6873 0.26735
41 -4.6777 0.21620
42 -4.6669 0.16432
43 -4.6410 0.06363
44 -4.6316 0.03505
45 -4.6235 0.01372
46 -4.6168 -0.00174
47 -4.5650 -0.06572
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6310 2.00000
2 -16.2710 2.00000
3 -16.2643 2.00000
4 -16.2157 2.00000
5 -12.5683 2.00000
6 -12.4501 2.00000
7 -11.7285 2.00000
8 -11.7218 2.00000
9 -11.6525 2.00000
10 -11.5965 2.00000
11 -7.2278 2.00000
12 -7.0798 2.00000
13 -5.2884 2.00219
14 -5.2339 2.00683
15 -5.1784 2.01803
16 -5.1294 2.03559
17 -5.0797 2.05801
18 -5.0411 2.07016
19 -5.0089 2.06660
20 -4.9894 2.05371
21 -4.9447 1.97686
22 -4.9278 1.92633
23 -4.8999 1.81187
24 -4.8779 1.69468
25 -4.8652 1.61630
26 -4.8548 1.54629
27 -4.8453 1.47902
28 -4.8254 1.32673
29 -4.8153 1.24542
30 -4.8066 1.17360
31 -4.7995 1.11483
32 -4.7870 1.00912
33 -4.7833 0.97759
34 -4.7705 0.86953
35 -4.7620 0.79935
36 -4.7423 0.64011
37 -4.7365 0.59541
38 -4.7199 0.47349
39 -4.7158 0.44497
40 -4.7072 0.38758
41 -4.6759 0.20712
42 -4.6663 0.16146
43 -4.6415 0.06527
44 -4.6345 0.04349
45 -4.6302 0.03111
46 -4.5958 -0.03844
47 -4.5732 -0.06106
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000
16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002
0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176
0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003
0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.002
-0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.462
total augmentation occupancy for first ion, spin component: 1
2.702 -0.324 -0.013 -0.012 0.016 0.001 0.001 -0.003
-0.324 0.041 0.010 0.009 -0.011 -0.000 -0.000 0.000
-0.013 0.010 1.016 0.027 0.014 -0.001 -0.001 -0.000
-0.012 0.009 0.027 1.002 -0.008 -0.001 -0.001 0.001
0.016 -0.011 0.014 -0.008 1.026 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -239.93104 -190.01261 -342.73009 -37.78690 -12.14986 3.00057
Hartree 328.58664 387.92099 260.65996 -26.28569 -11.02092 11.07981
E(xc) -193.35759 -193.24785 -193.37117 0.01364 -0.06809 -0.01092
Local -723.43266 -830.41618 -540.89431 68.21753 23.90464 -5.67142
n-local 173.51120 167.77728 164.15498 -1.85818 -0.04691 -3.90290
augment -34.79875 -33.50427 -32.49218 0.40537 0.04668 1.02723
Kinetic 668.56528 668.12774 665.19692 -2.97534 0.70365 -5.34887
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3876276 -17.8856090 -14.0066106 -0.2695725 1.3691911 0.1735136
in kB -11.4137538 -13.2666283 -10.3893861 -0.1999551 1.0155958 0.1287035
external PRESSURE = -11.6899227 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.117E+02 -.241E+00 -.456E+01 -.118E+02 0.465E+00 0.470E+01 0.146E+00 -.241E+00 -.148E+00 0.630E-02 -.414E-02 0.169E-02
0.960E+01 -.175E+01 -.405E+01 -.972E+01 0.181E+01 0.384E+01 0.127E+00 -.252E-01 0.314E+00 -.168E-02 0.114E-01 -.597E-02
-.285E+02 -.851E+01 -.852E+00 0.284E+02 0.882E+01 0.747E+00 0.113E-01 -.324E+00 0.973E-01 -.388E-02 0.425E-02 0.349E-02
0.174E+01 0.578E+01 0.376E+01 -.194E+01 -.574E+01 -.359E+01 0.196E+00 -.162E-01 -.190E+00 0.278E-02 0.539E-02 -.157E-02
0.618E+01 0.165E+02 -.777E+01 -.897E+01 -.181E+02 0.946E+01 0.276E+01 0.159E+01 -.172E+01 0.296E-02 -.699E-02 0.219E-02
-.663E+01 -.171E+01 -.456E+01 0.666E+01 0.173E+01 0.437E+01 0.278E-01 -.330E-01 0.227E+00 0.571E-02 0.390E-05 -.384E-02
-.669E+01 0.391E+01 0.319E+01 0.680E+01 -.418E+01 -.313E+01 -.145E+00 0.331E+00 -.728E-01 0.755E-02 -.117E-01 -.170E-02
0.219E+00 0.400E+01 0.776E-01 -.133E+00 -.399E+01 -.124E+00 -.749E-01 -.280E-02 0.658E-01 -.589E-02 -.547E-03 0.139E-02
0.300E+02 -.166E+02 0.488E+01 -.326E+02 0.185E+02 -.396E+01 0.259E+01 -.192E+01 -.883E+00 0.481E-02 -.784E-03 0.819E-02
0.292E+01 0.546E+01 0.311E+01 -.267E+01 -.511E+01 -.279E+01 -.248E+00 -.378E+00 -.367E+00 0.123E-01 0.176E-01 0.938E-02
-.770E+01 0.708E+01 0.582E+01 0.997E+01 -.909E+01 -.625E+01 -.224E+01 0.202E+01 0.417E+00 0.212E-02 0.983E-03 0.197E-02
-.300E+01 -.114E+01 0.168E+01 0.296E+01 0.116E+01 -.168E+01 -.204E-01 0.280E-01 -.201E-01 -.109E-02 0.678E-03 0.317E-03
-.190E+02 -.299E+01 0.599E+01 0.215E+02 0.406E+01 -.693E+01 -.257E+01 -.105E+01 0.921E+00 0.417E-03 -.956E-03 0.670E-03
0.121E+01 0.379E+00 -.127E+01 -.115E+01 -.443E+00 0.130E+01 -.214E-01 0.545E-02 -.206E-01 -.206E-02 -.101E-02 -.132E-02
-.161E+01 -.167E+01 0.176E+01 0.155E+01 0.175E+01 -.178E+01 0.414E-02 0.361E-01 0.562E-01 0.985E-03 0.154E-02 -.612E-03
-.429E+01 -.451E+01 0.908E+00 0.429E+01 0.443E+01 -.943E+00 -.201E-01 0.106E+00 -.301E-01 0.704E-04 0.412E-03 0.218E-02
-.216E+01 -.147E+01 -.322E+01 0.219E+01 0.149E+01 0.320E+01 0.305E-02 0.684E-02 0.358E-01 0.163E-02 0.204E-02 -.177E-02
0.168E+01 -.777E+00 -.191E+01 -.168E+01 0.707E+00 0.191E+01 -.220E-01 0.251E-01 -.505E-02 -.126E-02 -.132E-03 -.744E-03
0.577E+01 0.616E+00 0.161E+00 -.577E+01 -.662E+00 -.145E+00 -.175E-01 0.216E-01 -.230E-01 -.324E-03 0.528E-03 0.172E-02
0.255E+01 0.262E+00 -.200E+01 -.256E+01 -.284E+00 0.196E+01 -.118E-01 -.267E-01 0.745E-02 -.251E-02 0.433E-03 -.334E-02
-.106E+01 -.574E+00 0.436E+00 0.106E+01 0.636E+00 -.449E+00 -.399E-02 -.312E-01 0.321E-02 0.591E-05 -.720E-04 0.712E-03
0.145E+01 -.107E+00 0.974E+00 -.147E+01 0.841E-01 -.101E+01 0.952E-02 0.157E-02 -.930E-02 -.177E-02 0.550E-03 0.160E-02
0.119E+01 -.138E+01 -.278E+01 -.125E+01 0.136E+01 0.273E+01 0.309E-01 0.348E-01 0.172E-01 -.475E-03 -.253E-02 -.231E-02
0.246E+01 0.346E+00 -.215E+01 -.241E+01 -.316E+00 0.211E+01 -.268E-01 -.316E-01 0.728E-02 -.137E-02 0.885E-03 -.162E-02
0.451E+01 -.256E+00 0.832E+00 -.446E+01 0.176E+00 -.752E+00 0.114E-01 0.340E-01 -.435E-01 -.154E-03 -.821E-03 0.348E-03
-.145E+01 0.297E+00 -.117E+01 0.152E+01 -.379E+00 0.122E+01 0.107E-01 0.819E-01 0.149E-01 -.169E-02 -.118E-02 -.609E-03
-.156E+01 -.170E+01 -.250E+01 0.152E+01 0.172E+01 0.248E+01 -.234E-01 -.480E-01 0.318E-01 -.188E-02 0.187E-02 -.110E-02
0.447E+01 -.922E+00 0.325E+01 -.443E+01 0.967E+00 -.327E+01 0.265E-01 -.349E-01 0.267E-01 -.257E-03 -.848E-03 0.115E-02
-.448E+01 0.154E+01 0.326E+01 0.449E+01 -.154E+01 -.322E+01 -.380E-01 -.424E-01 0.699E-02 -.683E-03 -.612E-03 0.125E-02
-----------------------------------------------------------------------------------------------
-.513E+00 -.128E+00 0.127E+01 -.240E-13 -.204E-13 0.444E-14 0.475E+00 0.117E+00 -.128E+01 0.207E-01 0.161E-01 0.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.40030 12.41778 6.06428 0.003404 -0.021034 -0.010194
14.47700 7.00300 9.64625 0.005653 0.049819 0.092509
6.77522 5.39499 5.10104 -0.033068 -0.008211 -0.004479
1.95667 3.41422 11.69597 -0.004006 0.037520 -0.023822
4.42892 1.08785 5.34955 -0.023677 -0.014780 -0.025445
7.52365 2.82931 10.49373 0.066602 -0.016952 0.032243
4.89704 -0.95302 12.06954 -0.021656 0.042873 -0.017459
10.03258 0.23524 6.72661 0.006162 0.003254 0.020416
-0.03869 8.54578 3.73051 0.005639 -0.034124 0.043586
2.87181 5.41955 4.28290 0.014971 -0.012393 -0.034562
1.09364 7.52983 3.50050 0.031318 0.003365 -0.017930
8.14674 7.81040 1.74864 -0.056274 0.046668 -0.020302
5.78820 1.63209 4.86904 -0.026626 0.012964 -0.020652
11.83239 12.51500 11.53130 0.042417 -0.059592 0.004662
1.85345 8.17017 0.25570 -0.062796 0.118902 0.033858
4.68200 8.67918 4.08361 -0.027059 0.026433 -0.063379
3.65767 7.40146 8.25032 0.029050 0.033383 0.012053
10.48165 8.96076 10.59596 -0.016757 -0.045129 -0.004681
14.28515 4.35311 5.36911 -0.017384 -0.023655 -0.005789
13.24413 2.80692 8.72861 -0.027535 -0.048494 -0.034068
10.61055 4.99769 6.13017 0.001068 0.030565 -0.008365
11.86702 3.32034 2.30849 -0.009612 -0.020715 -0.046902
-0.05382 11.00112 9.88021 -0.024166 0.008114 -0.036776
11.24994 5.24106 10.97673 0.030964 -0.001051 -0.028809
12.20131 8.24440 6.87833 0.065145 -0.046982 0.035951
6.70567 9.69703 8.07944 0.083519 -0.001306 0.068978
7.91360 6.71992 8.93328 -0.066393 -0.024971 0.009306
12.55979 -0.81368 2.97990 0.060683 0.009217 0.009155
8.03582 1.82742 3.01721 -0.029587 -0.043687 0.040895
-----------------------------------------------------------------------------------
total drift: -0.017021 0.004541 0.001372
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.9417702998 eV
energy without entropy= -20.3520449345 energy(sigma->0) = -20.74519518
d Force =-0.3461378E-02[-0.344E-02,-0.348E-02] d Energy =-0.3460692E-02-0.686E-06
d Force = 0.3422757E-01[ 0.340E-01, 0.344E-01] d Ewald = 0.3422786E-01-0.289E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.570E-02 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 111.5772
eigenvalue spectrum of G is788.6764197.3591108.3142 39.8579 39.8579 34.3947 34.3947 34.9456 8.4175 17.9549
17.9549 16.7981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2457961E-01 (-0.2295743E+00)
number of electron 64.0000029 magnetization
augmentation part -0.5538227 magnetization
free energy = -0.209171907953E+02 energy without entropy= -0.203262099073E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.2651167E-01 (-0.8683721E-02)
number of electron 64.0000031 magnetization
augmentation part -0.4358278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0258
0.0258
free energy = -0.209437024632E+02 energy without entropy= -0.204039430539E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2337593E-01 (-0.7925006E-02)
number of electron 64.0000030 magnetization
augmentation part -0.5500830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0561
0.0936 0.0186
free energy = -0.209203265286E+02 energy without entropy= -0.203270717226E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 590
total energy-change (2. order) :-0.4921920E-02 (-0.3174045E-02)
number of electron 64.0000026 magnetization
augmentation part -0.6250144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0779
0.1885 0.0278 0.0173
free energy = -0.209252484490E+02 energy without entropy= -0.203220314515E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5576993E-02 (-0.1828088E-02)
number of electron 64.0000030 magnetization
augmentation part -0.5410357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0925
0.2586 0.0674 0.0173 0.0267
free energy = -0.209196714558E+02 energy without entropy= -0.203334304733E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3893773E-02 (-0.1402109E-02)
number of electron 64.0000028 magnetization
augmentation part -0.5481209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1242
0.4419 0.1149 0.0281 0.0172 0.0192
free energy = -0.209235652286E+02 energy without entropy= -0.203292932323E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 7) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.3400893E-02 (-0.1228017E-02)
number of electron 64.0000029 magnetization
augmentation part -0.5502640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1483
0.6029 0.1451 0.0781 0.0277 0.0172 0.0187
free energy = -0.209201643354E+02 energy without entropy= -0.203324147819E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 8) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.1846283E-02 (-0.7710068E-03)
number of electron 64.0000027 magnetization
augmentation part -0.5630808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1365
0.6343 0.1550 0.0838 0.0277 0.0171 0.0195 0.0182
free energy = -0.209220106189E+02 energy without entropy= -0.203281055348E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 9) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.2195231E-02 (-0.4968612E-03)
number of electron 64.0000029 magnetization
augmentation part -0.5500407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1544
0.5221 0.4163 0.1358 0.0800 0.0277 0.0190 0.0173 0.0174
free energy = -0.209198153881E+02 energy without entropy= -0.203303119957E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6390042E-03 (-0.1485509E-03)
number of electron 64.0000029 magnetization
augmentation part -0.5491699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2343
0.8444 0.8444 0.1467 0.1131 0.0785 0.0277 0.0190 0.0172 0.0174
free energy = -0.209204543923E+02 energy without entropy= -0.203308242526E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 11) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1161002E-03 (-0.1151649E-03)
number of electron 64.0000029 magnetization
augmentation part -0.5508162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2933
1.1875 1.1875 0.1639 0.1397 0.0955 0.0776 0.0277 0.0190 0.0172 0.0174
free energy = -0.209205704926E+02 energy without entropy= -0.203291761306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1168403E-03 (-0.9675225E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5496669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3264
1.9064 0.9623 0.2113 0.1519 0.1176 0.0833 0.0764 0.0277 0.0190 0.0172
0.0174
free energy = -0.209204536523E+02 energy without entropy= -0.203307135600E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 13) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) : 0.4441625E-04 (-0.3877460E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5504998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3287
2.0777 0.9401 0.2639 0.1777 0.1386 0.1081 0.0819 0.0755 0.0277 0.0190
0.0172 0.0174
free energy = -0.209204092361E+02 energy without entropy= -0.203302116824E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 14) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1277427E-04 (-0.1867648E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5505719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3379
2.1861 0.9153 0.4701 0.2120 0.1465 0.1248 0.0999 0.0809 0.0755 0.0277
0.0190 0.0172 0.0174
free energy = -0.209204220103E+02 energy without entropy= -0.203300027690E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 15) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1242304E-04 (-0.1401041E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5499451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3353
2.2364 0.8842 0.6327 0.2215 0.1430 0.1430 0.1099 0.0874 0.0795 0.0750
0.0277 0.0190 0.0172 0.0174
free energy = -0.209204344334E+02 energy without entropy= -0.203310341846E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 16) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.2221550E-04 (-0.1063806E-04)
number of electron 64.0000029 magnetization
augmentation part -0.5513273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3348
2.2709 0.7929 0.7929 0.2624 0.1843 0.1671 0.1277 0.0277 0.0190 0.0172
0.0174 0.1022 0.0861 0.0748 0.0787
free energy = -0.209204122179E+02 energy without entropy= -0.203299400586E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 17) ---------------------------------------
eigenvalue-minimisations : 290
total energy-change (2. order) :-0.2915208E-05 (-0.3426585E-05)
number of electron 64.0000029 magnetization
augmentation part -0.5513273 magnetization
free energy = -0.209204151331E+02 energy without entropy= -0.203301963084E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.7973 2 -74.0057 3 -73.9873 4 -96.2151 5 -95.6614
6 -96.0899 7 -96.0996 8 -96.3144 9 -95.7428 10 -78.8805
11 -40.8580 12 -40.5327 13 -41.0603 14 -40.5952 15 -40.2411
16 -40.5063 17 -40.6266 18 -40.7025 19 -40.7313 20 -40.6031
21 -40.6816 22 -40.6245 23 -40.6183 24 -40.6793 25 -40.5062
26 -40.3035 27 -40.6455 28 -40.3567 29 -40.1430
E-fermi : -4.7856 XC(G=0): -3.4255 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6311 2.00000
2 -16.2709 2.00000
3 -16.2640 2.00000
4 -16.2153 2.00000
5 -12.5661 2.00000
6 -12.4528 2.00000
7 -11.7278 2.00000
8 -11.7214 2.00000
9 -11.6522 2.00000
10 -11.5962 2.00000
11 -7.2274 2.00000
12 -7.0825 2.00000
13 -5.2914 2.00203
14 -5.2207 2.00872
15 -5.1725 2.01966
16 -5.0897 2.05348
17 -5.0611 2.06515
18 -5.0353 2.07075
19 -5.0283 2.07087
20 -5.0165 2.06924
21 -4.9427 1.97247
22 -4.9313 1.93874
23 -4.9210 1.90293
24 -4.8890 1.75864
25 -4.8778 1.69543
26 -4.8668 1.62825
27 -4.8617 1.59520
28 -4.8515 1.52561
29 -4.8213 1.29651
30 -4.8142 1.23888
31 -4.8029 1.14578
32 -4.7961 1.08861
33 -4.7853 0.99683
34 -4.7625 0.80583
35 -4.7603 0.78722
36 -4.7467 0.67775
37 -4.7229 0.49688
38 -4.7109 0.41373
39 -4.6987 0.33602
40 -4.6865 0.26479
41 -4.6714 0.18649
42 -4.6545 0.11330
43 -4.6519 0.10297
44 -4.6347 0.04494
45 -4.6170 -0.00060
46 -4.6047 -0.02436
47 -4.5674 -0.06435
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6309 2.00000
2 -16.2709 2.00000
3 -16.2640 2.00000
4 -16.2153 2.00000
5 -12.5661 2.00000
6 -12.4528 2.00000
7 -11.7277 2.00000
8 -11.7214 2.00000
9 -11.6522 2.00000
10 -11.5963 2.00000
11 -7.2273 2.00000
12 -7.0825 2.00000
13 -5.3002 2.00166
14 -5.2363 2.00649
15 -5.1423 2.03014
16 -5.1175 2.04071
17 -5.0750 2.05987
18 -5.0480 2.06884
19 -5.0364 2.07066
20 -4.9604 2.01317
21 -4.9439 1.97559
22 -4.9266 1.92315
23 -4.9142 1.87672
24 -4.8963 1.79601
25 -4.8706 1.65238
26 -4.8655 1.61961
27 -4.8477 1.49854
28 -4.8298 1.36352
29 -4.8244 1.32128
30 -4.8079 1.18717
31 -4.7993 1.11527
32 -4.7876 1.01626
33 -4.7798 0.95054
34 -4.7626 0.80656
35 -4.7546 0.74107
36 -4.7441 0.65661
37 -4.7288 0.53970
38 -4.7245 0.50849
39 -4.7092 0.40229
40 -4.6965 0.32216
41 -4.6781 0.21965
42 -4.6671 0.16664
43 -4.6381 0.05545
44 -4.6267 0.02271
45 -4.6134 -0.00819
46 -4.5968 -0.03661
47 -4.5917 -0.04333
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6309 2.00000
2 -16.2709 2.00000
3 -16.2640 2.00000
4 -16.2153 2.00000
5 -12.5661 2.00000
6 -12.4528 2.00000
7 -11.7278 2.00000
8 -11.7213 2.00000
9 -11.6522 2.00000
10 -11.5962 2.00000
11 -7.2274 2.00000
12 -7.0825 2.00000
13 -5.2820 2.00251
14 -5.2050 2.01155
15 -5.1686 2.02084
16 -5.1478 2.02804
17 -5.0855 2.05536
18 -5.0436 2.06973
19 -5.0156 2.06900
20 -4.9793 2.04308
21 -4.9483 1.98668
22 -4.9352 1.95107
23 -4.8977 1.80276
24 -4.8896 1.76135
25 -4.8794 1.70506
26 -4.8661 1.62365
27 -4.8510 1.52202
28 -4.8377 1.42435
29 -4.8312 1.37468
30 -4.8115 1.21675
31 -4.7990 1.11325
32 -4.7925 1.05819
33 -4.7785 0.93972
34 -4.7641 0.81899
35 -4.7475 0.68378
36 -4.7323 0.56627
37 -4.7292 0.54305
38 -4.7196 0.47319
39 -4.7082 0.39622
40 -4.6875 0.26992
41 -4.6768 0.21320
42 -4.6669 0.16583
43 -4.6414 0.06578
44 -4.6315 0.03575
45 -4.6237 0.01514
46 -4.6161 -0.00259
47 -4.5652 -0.06548
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6309 2.00000
2 -16.2709 2.00000
3 -16.2640 2.00000
4 -16.2153 2.00000
5 -12.5661 2.00000
6 -12.4528 2.00000
7 -11.7278 2.00000
8 -11.7213 2.00000
9 -11.6522 2.00000
10 -11.5963 2.00000
11 -7.2273 2.00000
12 -7.0824 2.00000
13 -5.2860 2.00230
14 -5.2318 2.00707
15 -5.1783 2.01797
16 -5.1288 2.03571
17 -5.0809 2.05737
18 -5.0401 2.07026
19 -5.0072 2.06599
20 -4.9889 2.05346
21 -4.9439 1.97565
22 -4.9277 1.92682
23 -4.8995 1.81144
24 -4.8769 1.69020
25 -4.8650 1.61690
26 -4.8540 1.54314
27 -4.8448 1.47713
28 -4.8253 1.32817
29 -4.8149 1.24493
30 -4.8062 1.17288
31 -4.7985 1.10880
32 -4.7868 1.00985
33 -4.7831 0.97896
34 -4.7706 0.87356
35 -4.7615 0.79703
36 -4.7418 0.63899
37 -4.7358 0.59270
38 -4.7192 0.47066
39 -4.7159 0.44803
40 -4.7066 0.38541
41 -4.6753 0.20586
42 -4.6672 0.16730
43 -4.6406 0.06333
44 -4.6349 0.04561
45 -4.6295 0.03027
46 -4.5966 -0.03692
47 -4.5734 -0.06075
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.719 0.000 0.000 -0.000 0.000 0.000 -0.000
16.719 20.079 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.003 0.001 -10.177 0.004 0.002
0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176
0.000 0.000 -10.177 0.004 0.002 -13.464 0.006 0.003
0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.002
-0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.462
total augmentation occupancy for first ion, spin component: 1
2.703 -0.325 -0.013 -0.012 0.016 0.001 0.001 -0.003
-0.325 0.041 0.011 0.009 -0.011 -0.000 -0.000 0.000
-0.013 0.011 1.014 0.027 0.014 -0.001 -0.001 -0.000
-0.012 0.009 0.027 1.001 -0.008 -0.001 -0.001 0.001
0.016 -0.011 0.014 -0.008 1.025 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -239.64840 -190.59830 -342.88157 -37.89728 -12.24249 3.20560
Hartree 329.12121 387.29340 260.34601 -26.25285 -11.04669 11.08530
E(xc) -193.35354 -193.24379 -193.36587 0.01379 -0.06780 -0.01073
Local -724.20036 -829.13241 -540.42475 68.33736 24.07177 -5.92501
n-local 173.42783 167.73136 164.09916 -1.88591 -0.07188 -3.87328
augment -34.78553 -33.49853 -32.48605 0.41085 0.05343 1.02057
Kinetic 668.61585 668.08354 665.24162 -2.99890 0.67759 -5.35435
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3536465 -17.8954351 -14.0021579 -0.2729322 1.3739369 0.1480982
in kB -11.3885483 -13.2739169 -10.3860833 -0.2024471 1.0191160 0.1098516
external PRESSURE = -11.6828495 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.116E+02 -.173E+00 -.455E+01 -.118E+02 0.396E+00 0.469E+01 0.145E+00 -.239E+00 -.149E+00 -.681E-02 -.482E-02 -.160E-02
0.960E+01 -.179E+01 -.411E+01 -.973E+01 0.186E+01 0.389E+01 0.142E+00 -.212E-01 0.313E+00 -.308E-02 0.399E-02 -.119E-02
-.284E+02 -.851E+01 -.824E+00 0.283E+02 0.882E+01 0.717E+00 0.130E-01 -.320E+00 0.949E-01 0.187E-02 -.416E-02 0.700E-02
0.180E+01 0.584E+01 0.381E+01 -.200E+01 -.579E+01 -.365E+01 0.197E+00 -.832E-03 -.188E+00 0.359E-02 -.809E-02 -.134E-03
0.629E+01 0.165E+02 -.784E+01 -.908E+01 -.181E+02 0.952E+01 0.278E+01 0.159E+01 -.171E+01 -.226E-02 -.678E-03 0.635E-03
-.662E+01 -.169E+01 -.458E+01 0.667E+01 0.171E+01 0.439E+01 0.273E-01 -.349E-01 0.232E+00 -.653E-02 -.258E-02 -.486E-02
-.666E+01 0.390E+01 0.322E+01 0.677E+01 -.419E+01 -.317E+01 -.124E+00 0.337E+00 -.628E-01 -.175E-02 0.217E-02 0.322E-03
0.122E+00 0.402E+01 0.326E-01 -.449E-01 -.401E+01 -.728E-01 -.777E-01 -.138E-01 0.561E-01 0.355E-02 -.124E-02 0.205E-03
0.299E+02 -.167E+02 0.505E+01 -.324E+02 0.186E+02 -.413E+01 0.258E+01 -.195E+01 -.863E+00 -.525E-02 0.194E-01 -.441E-02
0.298E+01 0.538E+01 0.313E+01 -.274E+01 -.501E+01 -.279E+01 -.239E+00 -.380E+00 -.373E+00 0.976E-02 -.383E-02 -.173E-02
-.767E+01 0.715E+01 0.571E+01 0.994E+01 -.918E+01 -.612E+01 -.223E+01 0.203E+01 0.400E+00 -.159E-02 0.431E-02 -.164E-02
-.299E+01 -.115E+01 0.170E+01 0.296E+01 0.117E+01 -.170E+01 -.205E-01 0.282E-01 -.201E-01 -.617E-03 0.188E-02 -.101E-02
-.190E+02 -.294E+01 0.603E+01 0.215E+02 0.399E+01 -.697E+01 -.257E+01 -.104E+01 0.925E+00 0.194E-02 0.736E-03 -.297E-03
0.118E+01 0.394E+00 -.127E+01 -.112E+01 -.454E+00 0.130E+01 -.218E-01 0.519E-02 -.210E-01 0.171E-02 -.339E-02 -.607E-03
-.163E+01 -.168E+01 0.175E+01 0.156E+01 0.175E+01 -.177E+01 0.388E-02 0.346E-01 0.554E-01 -.118E-03 0.295E-02 0.680E-03
-.426E+01 -.457E+01 0.908E+00 0.425E+01 0.448E+01 -.940E+00 -.199E-01 0.106E+00 -.307E-01 -.242E-03 0.150E-02 -.891E-03
-.216E+01 -.148E+01 -.324E+01 0.219E+01 0.151E+01 0.322E+01 0.312E-02 0.707E-02 0.357E-01 0.111E-02 0.355E-03 0.115E-02
0.166E+01 -.781E+00 -.191E+01 -.166E+01 0.710E+00 0.191E+01 -.222E-01 0.252E-01 -.515E-02 0.122E-03 0.115E-02 -.260E-03
0.576E+01 0.629E+00 0.166E+00 -.576E+01 -.672E+00 -.154E+00 -.178E-01 0.218E-01 -.235E-01 0.968E-03 -.221E-02 0.229E-02
0.256E+01 0.304E+00 -.200E+01 -.257E+01 -.322E+00 0.196E+01 -.105E-01 -.264E-01 0.856E-02 0.192E-03 -.240E-02 -.580E-03
-.108E+01 -.565E+00 0.417E+00 0.108E+01 0.628E+00 -.432E+00 -.412E-02 -.315E-01 0.323E-02 -.153E-02 -.318E-03 0.256E-02
0.145E+01 -.857E-01 0.992E+00 -.147E+01 0.700E-01 -.103E+01 0.990E-02 0.203E-02 -.921E-02 0.789E-03 -.286E-02 -.127E-03
0.118E+01 -.139E+01 -.278E+01 -.124E+01 0.136E+01 0.272E+01 0.311E-01 0.346E-01 0.172E-01 0.233E-04 0.131E-02 0.949E-04
0.241E+01 0.322E+00 -.213E+01 -.236E+01 -.295E+00 0.210E+01 -.272E-01 -.316E-01 0.749E-02 -.195E-03 0.132E-02 -.304E-02
0.447E+01 -.260E+00 0.809E+00 -.442E+01 0.180E+00 -.733E+00 0.111E-01 0.349E-01 -.436E-01 0.202E-03 0.236E-02 0.240E-03
-.146E+01 0.293E+00 -.120E+01 0.153E+01 -.371E+00 0.125E+01 0.105E-01 0.826E-01 0.146E-01 0.884E-03 0.739E-04 0.189E-02
-.155E+01 -.173E+01 -.250E+01 0.151E+01 0.174E+01 0.248E+01 -.235E-01 -.485E-01 0.320E-01 -.551E-03 0.584E-03 0.487E-04
0.444E+01 -.922E+00 0.324E+01 -.441E+01 0.968E+00 -.326E+01 0.264E-01 -.346E-01 0.267E-01 0.251E-02 -.152E-02 0.761E-03
-.448E+01 0.154E+01 0.327E+01 0.449E+01 -.154E+01 -.324E+01 -.384E-01 -.425E-01 0.681E-02 -.193E-02 -.206E-02 0.118E-02
-----------------------------------------------------------------------------------------------
-.545E+00 -.117E+00 0.128E+01 -.213E-13 -.600E-14 0.000E+00 0.534E+00 0.113E+00 -.127E+01 -.322E-02 0.391E-02 -.330E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39841 12.42416 6.06420 0.003014 -0.020615 -0.009078
14.47903 6.99853 9.63272 0.012905 0.051856 0.091463
6.78170 5.39682 5.10000 -0.032629 -0.006546 -0.005487
1.95687 3.41174 11.70672 -0.000925 0.041566 -0.022474
4.43710 1.09094 5.35433 -0.015370 -0.009684 -0.027082
7.51086 2.83034 10.48655 0.070750 -0.020785 0.036596
4.90689 -0.96111 12.08063 -0.017831 0.046716 -0.016027
10.03027 0.23769 6.72494 0.003023 -0.000391 0.015900
-0.04280 8.54993 3.72468 0.008506 -0.038697 0.048792
2.87552 5.41979 4.28521 0.016614 -0.012343 -0.035131
1.08723 7.52928 3.50309 0.028527 0.004474 -0.017928
8.15655 7.80292 1.75124 -0.056864 0.046833 -0.020149
5.79771 1.63111 4.87077 -0.035842 0.008765 -0.017301
11.82172 12.52765 11.52778 0.040702 -0.059140 0.002332
1.86206 8.14589 0.24879 -0.065224 0.113636 0.031364
4.68905 8.67049 4.09233 -0.026563 0.021513 -0.063396
3.65088 7.39991 8.24612 0.028419 0.035258 0.011584
10.48518 8.96701 10.59830 -0.017796 -0.045020 -0.005130
14.28322 4.35870 5.36471 -0.019215 -0.022914 -0.009185
13.25397 2.81168 8.74184 -0.023367 -0.047689 -0.027937
10.61159 4.99437 6.13057 -0.000421 0.030888 -0.009654
11.86879 3.33213 2.31361 -0.008846 -0.016547 -0.046197
-0.05190 10.99887 9.88759 -0.022744 0.007072 -0.037549
11.24017 5.24379 10.98824 0.026920 -0.002787 -0.025962
12.18619 8.24892 6.87047 0.062791 -0.042929 0.032468
6.68951 9.69388 8.06392 0.079963 0.004178 0.065902
7.92734 6.71823 8.93270 -0.065130 -0.032600 0.011211
12.54851 -0.81824 2.97417 0.058197 0.010003 0.008560
8.03776 1.83348 3.01070 -0.031564 -0.044073 0.039496
-----------------------------------------------------------------------------------
total drift: -0.013757 0.000482 0.005503
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.9204151331 eV
energy without entropy= -20.3301963084 energy(sigma->0) = -20.72367552
d Force =-0.2132328E-01[-0.210E-01,-0.216E-01] d Energy =-0.2135517E-01 0.319E-04
d Force = 0.4545418E+00[ 0.451E+00, 0.458E+00] d Ewald = 0.4545501E+00-0.829E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.559E-02 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 50.6856
eigenvalue spectrum of G is270.7969 39.1400 39.1400 28.2973 18.9337 18.9337 12.1547 12.1547 16.6193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2261798E-01 (-0.2189687E+00)
number of electron 64.0000018 magnetization
augmentation part -0.5554289 magnetization
free energy = -0.208977942418E+02 energy without entropy= -0.203060041937E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 451
total energy-change (2. order) :-0.3525378E-01 (-0.1101394E-01)
number of electron 64.0000027 magnetization
augmentation part -0.3843197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0299
0.0299
free energy = -0.209330480266E+02 energy without entropy= -0.204069001672E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) : 0.3004528E-01 (-0.8368166E-02)
number of electron 64.0000014 magnetization
augmentation part -0.5875633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0628
0.1051 0.0205
free energy = -0.209030027478E+02 energy without entropy= -0.202977682551E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.4161440E-02 (-0.4072628E-02)
number of electron 64.0000017 magnetization
augmentation part -0.6163525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0736
0.1736 0.0288 0.0185
free energy = -0.209071641880E+02 energy without entropy= -0.203090400689E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.7296162E-02 (-0.1852668E-02)
number of electron 64.0000018 magnetization
augmentation part -0.5417014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1043
0.2802 0.0907 0.0280 0.0183
free energy = -0.208998680263E+02 energy without entropy= -0.203102492408E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4455026E-02 (-0.1573928E-02)
number of electron 64.0000019 magnetization
augmentation part -0.5460026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1108
0.3750 0.1095 0.0288 0.0183 0.0222
free energy = -0.209043230528E+02 energy without entropy= -0.203136605667E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 7) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) : 0.3241696E-02 (-0.1517288E-02)
number of electron 64.0000017 magnetization
augmentation part -0.5487440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1566
0.6437 0.1522 0.0786 0.0281 0.0182 0.0189
free energy = -0.209010813571E+02 energy without entropy= -0.203161524605E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 8) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) : 0.4603718E-04 (-0.4226358E-03)
number of electron 64.0000018 magnetization
augmentation part -0.5504300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1407
0.6471 0.1544 0.0805 0.0379 0.0281 0.0181 0.0190
free energy = -0.209010353200E+02 energy without entropy= -0.203098508808E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 9) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.9970863E-04 (-0.2678116E-03)
number of electron 64.0000018 magnetization
augmentation part -0.5491818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1568
0.5753 0.3761 0.1432 0.0778 0.0281 0.0190 0.0181 0.0169
free energy = -0.209011350286E+02 energy without entropy= -0.203116212797E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2816261E-03 (-0.1685473E-03)
number of electron 64.0000018 magnetization
augmentation part -0.5480819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2296
0.8117 0.8117 0.1484 0.1350 0.0774 0.0281 0.0190 0.0181 0.0170
free energy = -0.209008534025E+02 energy without entropy= -0.203104187692E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 11) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1303489E-03 (-0.6503570E-04)
number of electron 64.0000018 magnetization
augmentation part -0.5506287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3002
1.1959 1.1959 0.1882 0.1511 0.1108 0.0774 0.0281 0.0190 0.0181 0.0170
free energy = -0.209009837514E+02 energy without entropy= -0.203100356260E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5098126E-04 (-0.5433104E-04)
number of electron 64.0000018 magnetization
augmentation part -0.5522287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3305
1.8622 0.9777 0.2385 0.1622 0.1367 0.0774 0.0984 0.0281 0.0190 0.0181
0.0170
free energy = -0.209009327702E+02 energy without entropy= -0.203094085888E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) : 0.3761593E-04 (-0.3373072E-04)
number of electron 64.0000018 magnetization
augmentation part -0.5510323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3385
2.0751 0.9467 0.3197 0.1944 0.1454 0.1257 0.0773 0.0954 0.0281 0.0190
0.0181 0.0170
free energy = -0.209008951542E+02 energy without entropy= -0.203099827427E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 14) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.2594505E-04 (-0.2265485E-04)
number of electron 64.0000018 magnetization
augmentation part -0.5515828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3367
2.1763 0.9266 0.4284 0.2174 0.1477 0.1377 0.1016 0.0774 0.0820 0.0281
0.0190 0.0181 0.0170
free energy = -0.209009210993E+02 energy without entropy= -0.203096377125E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 15) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) : 0.2328427E-04 (-0.1402202E-04)
number of electron 64.0000018 magnetization
augmentation part -0.5509371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3244
2.1937 0.9168 0.4262 0.2374 0.1518 0.1518 0.1329 0.0964 0.0775 0.0750
0.0281 0.0190 0.0181 0.0170
free energy = -0.209008978150E+02 energy without entropy= -0.203099884355E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 16) ---------------------------------------
eigenvalue-minimisations : 267
total energy-change (2. order) : 0.5741276E-07 (-0.4602991E-05)
number of electron 64.0000018 magnetization
augmentation part -0.5509371 magnetization
free energy = -0.209008977576E+02 energy without entropy= -0.203098655523E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.7970 2 -74.0055 3 -73.9889 4 -96.2155 5 -95.6565
6 -96.0880 7 -96.0986 8 -96.3147 9 -95.7453 10 -78.8810
11 -40.8619 12 -40.5331 13 -41.0622 14 -40.5933 15 -40.2441
16 -40.5129 17 -40.6304 18 -40.7019 19 -40.7321 20 -40.6051
21 -40.6810 22 -40.6246 23 -40.6159 24 -40.6794 25 -40.5005
26 -40.3023 27 -40.6455 28 -40.3545 29 -40.1447
E-fermi : -4.7855 XC(G=0): -3.4258 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6311 2.00000
2 -16.2709 2.00000
3 -16.2644 2.00000
4 -16.2153 2.00000
5 -12.5654 2.00000
6 -12.4569 2.00000
7 -11.7276 2.00000
8 -11.7215 2.00000
9 -11.6519 2.00000
10 -11.5956 2.00000
11 -7.2259 2.00000
12 -7.0858 2.00000
13 -5.2903 2.00208
14 -5.2197 2.00886
15 -5.1694 2.02055
16 -5.0895 2.05351
17 -5.0605 2.06531
18 -5.0343 2.07081
19 -5.0280 2.07087
20 -5.0171 2.06942
21 -4.9425 1.97220
22 -4.9310 1.93820
23 -4.9207 1.90248
24 -4.8884 1.75576
25 -4.8776 1.69526
26 -4.8669 1.62978
27 -4.8613 1.59280
28 -4.8516 1.52676
29 -4.8218 1.30134
30 -4.8147 1.24409
31 -4.8022 1.14064
32 -4.7962 1.09026
33 -4.7857 1.00118
34 -4.7622 0.80430
35 -4.7599 0.78470
36 -4.7463 0.67492
37 -4.7228 0.49671
38 -4.7109 0.41438
39 -4.6989 0.33776
40 -4.6862 0.26344
41 -4.6717 0.18858
42 -4.6545 0.11333
43 -4.6520 0.10384
44 -4.6343 0.04418
45 -4.6169 -0.00051
46 -4.6055 -0.02288
47 -4.5678 -0.06412
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6310 2.00000
2 -16.2709 2.00000
3 -16.2644 2.00000
4 -16.2153 2.00000
5 -12.5653 2.00000
6 -12.4569 2.00000
7 -11.7275 2.00000
8 -11.7215 2.00000
9 -11.6519 2.00000
10 -11.5956 2.00000
11 -7.2259 2.00000
12 -7.0857 2.00000
13 -5.2986 2.00172
14 -5.2348 2.00667
15 -5.1416 2.03040
16 -5.1171 2.04084
17 -5.0740 2.06025
18 -5.0482 2.06878
19 -5.0358 2.07070
20 -4.9600 2.01268
21 -4.9434 1.97451
22 -4.9263 1.92248
23 -4.9134 1.87370
24 -4.8965 1.79735
25 -4.8708 1.65402
26 -4.8649 1.61661
27 -4.8473 1.49624
28 -4.8293 1.36056
29 -4.8250 1.32660
30 -4.8083 1.19131
31 -4.7995 1.11778
32 -4.7875 1.01679
33 -4.7797 0.95082
34 -4.7627 0.80849
35 -4.7542 0.73844
36 -4.7442 0.65797
37 -4.7279 0.53432
38 -4.7241 0.50657
39 -4.7092 0.40308
40 -4.6967 0.32409
41 -4.6783 0.22117
42 -4.6670 0.16668
43 -4.6385 0.05683
44 -4.6263 0.02182
45 -4.6144 -0.00594
46 -4.5970 -0.03628
47 -4.5912 -0.04391
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6310 2.00000
2 -16.2709 2.00000
3 -16.2644 2.00000
4 -16.2153 2.00000
5 -12.5653 2.00000
6 -12.4569 2.00000
7 -11.7276 2.00000
8 -11.7215 2.00000
9 -11.6520 2.00000
10 -11.5955 2.00000
11 -7.2259 2.00000
12 -7.0857 2.00000
13 -5.2803 2.00260
14 -5.2034 2.01186
15 -5.1688 2.02077
16 -5.1462 2.02860
17 -5.0855 2.05532
18 -5.0431 2.06980
19 -5.0147 2.06879
20 -4.9793 2.04318
21 -4.9479 1.98595
22 -4.9347 1.94981
23 -4.8974 1.80195
24 -4.8891 1.75969
25 -4.8786 1.70116
26 -4.8666 1.62746
27 -4.8504 1.51844
28 -4.8383 1.43006
29 -4.8312 1.37562
30 -4.8113 1.21583
31 -4.7992 1.11511
32 -4.7927 1.06045
33 -4.7781 0.93694
34 -4.7644 0.82226
35 -4.7471 0.68093
36 -4.7324 0.56774
37 -4.7287 0.54007
38 -4.7190 0.46994
39 -4.7076 0.39280
40 -4.6878 0.27260
41 -4.6767 0.21302
42 -4.6677 0.16986
43 -4.6417 0.06713
44 -4.6320 0.03749
45 -4.6235 0.01485
46 -4.6159 -0.00276
47 -4.5654 -0.06533
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6309 2.00000
2 -16.2709 2.00000
3 -16.2643 2.00000
4 -16.2153 2.00000
5 -12.5653 2.00000
6 -12.4569 2.00000
7 -11.7276 2.00000
8 -11.7215 2.00000
9 -11.6520 2.00000
10 -11.5956 2.00000
11 -7.2259 2.00000
12 -7.0857 2.00000
13 -5.2840 2.00239
14 -5.2299 2.00732
15 -5.1786 2.01786
16 -5.1279 2.03608
17 -5.0818 2.05695
18 -5.0392 2.07037
19 -5.0065 2.06575
20 -4.9886 2.05332
21 -4.9436 1.97518
22 -4.9278 1.92741
23 -4.8989 1.80923
24 -4.8761 1.68602
25 -4.8648 1.61592
26 -4.8533 1.53843
27 -4.8445 1.47586
28 -4.8259 1.33369
29 -4.8148 1.24469
30 -4.8058 1.17066
31 -4.7981 1.10606
32 -4.7863 1.00654
33 -4.7828 0.97672
34 -4.7710 0.87726
35 -4.7613 0.79648
36 -4.7416 0.63825
37 -4.7354 0.59022
38 -4.7191 0.47057
39 -4.7161 0.44999
40 -4.7064 0.38505
41 -4.6751 0.20525
42 -4.6681 0.17174
43 -4.6400 0.06170
44 -4.6357 0.04815
45 -4.6291 0.02929
46 -4.5977 -0.03514
47 -4.5741 -0.06016
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.719 0.000 0.000 -0.000 0.000 0.000 -0.000
16.719 20.079 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.340 0.003 0.001 -10.177 0.004 0.002
0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001
-0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176
0.000 0.000 -10.177 0.004 0.002 -13.464 0.006 0.003
0.000 0.000 0.004 -10.180 -0.001 0.006 -13.467 -0.001
-0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.001 -13.462
total augmentation occupancy for first ion, spin component: 1
2.703 -0.325 -0.013 -0.012 0.016 0.001 0.001 -0.003
-0.325 0.041 0.011 0.009 -0.011 -0.000 -0.000 0.000
-0.013 0.011 1.016 0.027 0.014 -0.001 -0.001 -0.000
-0.012 0.009 0.027 1.002 -0.008 -0.001 -0.001 0.001
0.016 -0.011 0.014 -0.008 1.026 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -239.23816 -190.92676 -343.17056 -37.99965 -12.31122 3.19224
Hartree 329.55599 387.06036 260.10894 -26.29894 -10.99854 11.02685
E(xc) -193.35411 -193.24399 -193.36572 0.01295 -0.06695 -0.00948
Local -725.04153 -828.57837 -539.88901 68.51017 24.16481 -5.87304
n-local 173.41130 167.71948 164.07946 -1.90203 -0.10951 -3.86867
augment -34.78453 -33.50027 -32.48602 0.41615 0.06261 1.01791
Kinetic 668.69439 668.13537 665.32810 -2.99065 0.62851 -5.36322
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2873628 -17.8648977 -13.9255364 -0.2520117 1.3697190 0.1226054
in kB -11.3393825 -13.2512658 -10.3292494 -0.1869294 1.0159873 0.0909424
external PRESSURE = -11.6399659 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.116E+02 -.132E+00 -.450E+01 -.117E+02 0.350E+00 0.465E+01 0.147E+00 -.242E+00 -.153E+00 -.269E-02 0.282E-02 -.129E-01
0.965E+01 -.183E+01 -.424E+01 -.977E+01 0.191E+01 0.401E+01 0.155E+00 -.178E-01 0.318E+00 -.183E-01 -.223E-02 0.102E-02
-.284E+02 -.849E+01 -.752E+00 0.284E+02 0.881E+01 0.657E+00 0.827E-02 -.316E+00 0.898E-01 0.260E-02 -.380E-02 -.228E-02
0.186E+01 0.581E+01 0.374E+01 -.207E+01 -.577E+01 -.357E+01 0.206E+00 -.418E-02 -.201E+00 0.669E-02 -.360E-02 0.659E-02
0.636E+01 0.165E+02 -.785E+01 -.917E+01 -.181E+02 0.954E+01 0.278E+01 0.158E+01 -.171E+01 0.997E-02 0.697E-03 -.423E-02
-.668E+01 -.169E+01 -.465E+01 0.673E+01 0.171E+01 0.445E+01 0.136E-01 -.435E-01 0.240E+00 -.148E-02 -.970E-03 -.152E-02
-.666E+01 0.393E+01 0.318E+01 0.675E+01 -.424E+01 -.312E+01 -.120E+00 0.358E+00 -.853E-01 0.112E-01 0.995E-03 0.582E-02
0.972E-01 0.404E+01 -.695E-02 -.158E-01 -.402E+01 -.223E-01 -.696E-01 -.224E-01 0.377E-01 -.696E-02 -.249E-02 0.107E-02
0.297E+02 -.166E+02 0.523E+01 -.323E+02 0.186E+02 -.433E+01 0.256E+01 -.198E+01 -.833E+00 -.646E-02 0.625E-02 -.603E-02
0.312E+01 0.527E+01 0.325E+01 -.288E+01 -.490E+01 -.290E+01 -.220E+00 -.375E+00 -.371E+00 0.179E-02 -.956E-02 -.108E-01
-.767E+01 0.725E+01 0.563E+01 0.992E+01 -.928E+01 -.604E+01 -.223E+01 0.203E+01 0.387E+00 0.163E-02 -.716E-03 -.190E-02
-.298E+01 -.117E+01 0.173E+01 0.295E+01 0.119E+01 -.172E+01 -.204E-01 0.279E-01 -.197E-01 -.505E-04 0.241E-02 -.241E-02
-.190E+02 -.288E+01 0.609E+01 0.215E+02 0.393E+01 -.704E+01 -.257E+01 -.104E+01 0.932E+00 -.106E-02 -.183E-02 -.256E-03
0.118E+01 0.396E+00 -.128E+01 -.111E+01 -.459E+00 0.130E+01 -.219E-01 0.501E-02 -.211E-01 -.239E-02 -.240E-02 0.763E-03
-.164E+01 -.167E+01 0.170E+01 0.157E+01 0.175E+01 -.173E+01 0.367E-02 0.334E-01 0.540E-01 0.608E-03 0.179E-02 0.316E-02
-.424E+01 -.465E+01 0.933E+00 0.423E+01 0.456E+01 -.959E+00 -.195E-01 0.105E+00 -.308E-01 0.163E-02 0.224E-02 -.322E-02
-.217E+01 -.149E+01 -.327E+01 0.219E+01 0.152E+01 0.324E+01 0.322E-02 0.704E-02 0.357E-01 0.284E-02 -.272E-03 0.601E-03
0.165E+01 -.785E+00 -.191E+01 -.164E+01 0.714E+00 0.191E+01 -.224E-01 0.251E-01 -.522E-02 -.263E-02 -.134E-03 0.114E-02
0.573E+01 0.618E+00 0.198E+00 -.574E+01 -.665E+00 -.183E+00 -.182E-01 0.214E-01 -.234E-01 0.501E-03 0.259E-03 -.796E-04
0.259E+01 0.341E+00 -.200E+01 -.259E+01 -.360E+00 0.197E+01 -.944E-02 -.260E-01 0.927E-02 -.276E-02 0.283E-03 -.150E-03
-.110E+01 -.576E+00 0.402E+00 0.110E+01 0.633E+00 -.418E+00 -.445E-02 -.326E-01 0.327E-02 -.321E-03 0.907E-03 0.204E-02
0.144E+01 -.802E-01 0.103E+01 -.146E+01 0.653E-01 -.106E+01 0.102E-01 0.230E-02 -.870E-02 -.609E-03 -.138E-02 -.586E-03
0.120E+01 -.137E+01 -.278E+01 -.125E+01 0.134E+01 0.273E+01 0.315E-01 0.347E-01 0.174E-01 -.183E-02 -.126E-05 0.208E-02
0.238E+01 0.307E+00 -.213E+01 -.232E+01 -.280E+00 0.210E+01 -.274E-01 -.314E-01 0.743E-02 -.277E-02 0.198E-02 -.136E-02
0.446E+01 -.243E+00 0.778E+00 -.441E+01 0.172E+00 -.705E+00 0.114E-01 0.361E-01 -.440E-01 -.223E-02 0.814E-04 0.215E-03
-.149E+01 0.289E+00 -.123E+01 0.156E+01 -.366E+00 0.128E+01 0.991E-02 0.828E-01 0.143E-01 0.386E-02 0.133E-02 0.206E-02
-.156E+01 -.175E+01 -.251E+01 0.152E+01 0.176E+01 0.249E+01 -.235E-01 -.485E-01 0.320E-01 0.123E-02 0.798E-03 0.271E-02
0.442E+01 -.930E+00 0.325E+01 -.439E+01 0.975E+00 -.327E+01 0.266E-01 -.347E-01 0.268E-01 -.844E-03 -.134E-02 -.728E-03
-.446E+01 0.154E+01 0.329E+01 0.447E+01 -.154E+01 -.325E+01 -.383E-01 -.426E-01 0.708E-02 -.212E-02 -.281E-02 -.328E-03
-----------------------------------------------------------------------------------------------
-.562E+00 -.971E-01 0.131E+01 0.293E-13 -.400E-14 0.444E-14 0.559E+00 0.977E-01 -.129E+01 -.109E-01 -.107E-01 -.194E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39952 12.42836 6.06613 0.004206 -0.020895 -0.009721
14.48189 6.99335 9.61854 0.019226 0.052983 0.094922
6.78509 5.39997 5.09897 -0.034494 -0.004120 -0.007411
1.95713 3.40613 11.71024 0.003014 0.037768 -0.026669
4.44261 1.09381 5.36050 -0.020608 -0.010173 -0.022240
7.49632 2.83135 10.47719 0.064981 -0.023735 0.037751
4.91149 -0.96329 12.08413 -0.016779 0.055080 -0.022790
10.03187 0.24088 6.72087 0.005270 -0.004356 0.009465
-0.04946 8.55629 3.72319 0.001724 -0.036031 0.059918
2.87966 5.42234 4.28991 0.022807 -0.009657 -0.034873
1.07854 7.53207 3.50774 0.027488 0.004876 -0.019383
8.16540 7.79447 1.75557 -0.056376 0.045201 -0.018018
5.80325 1.62946 4.87364 -0.028535 0.011223 -0.020103
11.81526 12.53681 11.52468 0.040076 -0.059535 0.001425
1.86999 8.12299 0.24043 -0.066641 0.108557 0.025316
4.69512 8.66042 4.10279 -0.026042 0.011093 -0.060032
3.64713 7.39473 8.24400 0.027834 0.036917 0.011331
10.48684 8.97024 10.59841 -0.019206 -0.046091 -0.005789
14.28018 4.35962 5.36703 -0.023502 -0.024827 -0.008591
13.26383 2.82029 8.74787 -0.018957 -0.044239 -0.025010
10.61115 4.98524 6.13045 -0.002495 0.025695 -0.011542
11.87078 3.34026 2.32478 -0.008490 -0.013613 -0.042343
-0.04745 10.99695 9.89439 -0.020462 0.008023 -0.037128
11.23156 5.24555 10.99573 0.024039 -0.002144 -0.025044
12.17687 8.25869 6.86206 0.063855 -0.034561 0.029034
6.67347 9.69335 8.04994 0.075220 0.007312 0.064891
7.93841 6.72013 8.93179 -0.063438 -0.036070 0.012853
12.53956 -0.82223 2.96968 0.056999 0.009356 0.008660
8.04334 1.84065 3.00629 -0.030716 -0.044033 0.041120
-----------------------------------------------------------------------------------
total drift: -0.013744 -0.010133 0.001148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.9008977576 eV
energy without entropy= -20.3098655523 energy(sigma->0) = -20.70388702
d Force =-0.1945821E-01[-0.190E-01,-0.199E-01] d Energy =-0.1951738E-01 0.592E-04
d Force = 0.2071979E+00[ 0.203E+00, 0.212E+00] d Ewald = 0.2072062E+00-0.830E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.545E-02 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 60.1893
eigenvalue spectrum of G is283.6420140.0057 32.9368 32.9368 29.2472 29.2472 10.7418 13.5138 13.5138 16.1079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.7700656E-02 (-0.1483879E+00)
number of electron 64.0000019 magnetization
augmentation part -0.5448315 magnetization
free energy = -0.208931971591E+02 energy without entropy= -0.203042609808E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5375151E-01 (-0.1660149E-01)
number of electron 64.0000013 magnetization
augmentation part -0.7477825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0236
0.0236
free energy = -0.209469486695E+02 energy without entropy= -0.203085394002E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) : 0.5147819E-01 (-0.1781849E-01)
number of electron 64.0000018 magnetization
augmentation part -0.5591613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0488
0.0789 0.0188
free energy = -0.208954704783E+02 energy without entropy= -0.203065024888E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.8796114E-02 (-0.5921046E-02)
number of electron 64.0000022 magnetization
augmentation part -0.4753147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0662
0.1543 0.0270 0.0173
free energy = -0.209042665922E+02 energy without entropy= -0.203273009663E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.9920981E-02 (-0.2669185E-02)
number of electron 64.0000019 magnetization
augmentation part -0.5466431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0653
0.1745 0.0448 0.0173 0.0245
free energy = -0.208943456117E+02 energy without entropy= -0.203063998408E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 6) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3530923E-02 (-0.1597835E-02)
number of electron 64.0000016 magnetization
augmentation part -0.5760427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1102
0.3674 0.1210 0.0270 0.0171 0.0188
free energy = -0.208978765344E+02 energy without entropy= -0.203044469674E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1859890E-02 (-0.1358251E-02)
number of electron 64.0000020 magnetization
augmentation part -0.5478955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1346
0.5327 0.1376 0.0742 0.0272 0.0186 0.0171
free energy = -0.208960166441E+02 energy without entropy= -0.203038747424E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 8) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.3363890E-02 (-0.1515899E-02)
number of electron 64.0000015 magnetization
augmentation part -0.5737686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1348
0.6224 0.1512 0.0884 0.0272 0.0170 0.0190 0.0181
free energy = -0.208993805342E+02 energy without entropy= -0.202984985653E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 9) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.5152615E-02 (-0.1232365E-02)
number of electron 64.0000019 magnetization
augmentation part -0.5477885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1486
0.6784 0.2234 0.1277 0.0785 0.0272 0.0188 0.0171 0.0175
free energy = -0.208942279194E+02 energy without entropy= -0.203048221235E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1285991E-02 (-0.1991813E-03)
number of electron 64.0000019 magnetization
augmentation part -0.5508649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1666
0.5400 0.5400 0.1483 0.1134 0.0773 0.0272 0.0188 0.0171 0.0174
free energy = -0.208955139106E+02 energy without entropy= -0.203033614537E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1036600E-03 (-0.1054175E-03)
number of electron 64.0000019 magnetization
augmentation part -0.5500106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2369
0.9025 0.9025 0.1843 0.1327 0.0913 0.0757 0.0272 0.0188 0.0171 0.0174
free energy = -0.208956175706E+02 energy without entropy= -0.203038750521E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1841254E-04 (-0.9426581E-04)
number of electron 64.0000019 magnetization
augmentation part -0.5503615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2785
1.2514 1.0938 0.2064 0.1527 0.1191 0.0838 0.0755 0.0272 0.0188 0.0171
0.0174
free energy = -0.208956359832E+02 energy without entropy= -0.203040141754E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1043672E-03 (-0.4585046E-04)
number of electron 64.0000019 magnetization
augmentation part -0.5516838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3070
1.7340 0.9794 0.2730 0.2128 0.1371 0.1095 0.0831 0.0751 0.0272 0.0188
0.0171 0.0174
free energy = -0.208955316159E+02 energy without entropy= -0.203035181068E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2180405E-04 (-0.3281479E-04)
number of electron 64.0000019 magnetization
augmentation part -0.5506457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3273
2.0211 0.9673 0.4435 0.2176 0.1430 0.1228 0.1010 0.0834 0.0749 0.0272
0.0188 0.0171 0.0174
free energy = -0.208955534200E+02 energy without entropy= -0.203038538606E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 15) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.2501378E-05 (-0.1728189E-04)
number of electron 64.0000019 magnetization
augmentation part -0.5510616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3157
2.0695 0.9603 0.4682 0.2248 0.1369 0.1369 0.0272 0.0188 0.0171 0.0174
0.1066 0.0854 0.0756 0.0756
free energy = -0.208955559213E+02 energy without entropy= -0.203032916878E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 16) ---------------------------------------
eigenvalue-minimisations : 331
total energy-change (2. order) : 0.1982370E-04 (-0.8331920E-05)
number of electron 64.0000019 magnetization
augmentation part -0.5505478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3230
2.1317 0.9283 0.4296 0.4296 0.2002 0.1677 0.1308 0.0272 0.0188 0.0171
0.0174 0.1090 0.0748 0.0814 0.0814
free energy = -0.208955360976E+02 energy without entropy= -0.203037896001E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 17) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1382944E-04 (-0.7478609E-05)
number of electron 64.0000019 magnetization
augmentation part -0.5504556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3484
2.2679 0.8645 0.8645 0.5247 0.2098 0.1638 0.0272 0.0188 0.0171 0.0174
0.1335 0.1240 0.1057 0.0823 0.0747 0.0779
free energy = -0.208955499271E+02 energy without entropy= -0.203039216053E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 18) ---------------------------------------
eigenvalue-minimisations : 209
total energy-change (2. order) : 0.5576703E-05 (-0.1990336E-05)
number of electron 64.0000019 magnetization
augmentation part -0.5504556 magnetization
free energy = -0.208955443504E+02 energy without entropy= -0.203038453432E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.7946 2 -74.0049 3 -73.9877 4 -96.2171 5 -95.6570
6 -96.0856 7 -96.0953 8 -96.3137 9 -95.7429 10 -78.8804
11 -40.8631 12 -40.5327 13 -41.0646 14 -40.5893 15 -40.2490
16 -40.5168 17 -40.6315 18 -40.7025 19 -40.7320 20 -40.6018
21 -40.6759 22 -40.6222 23 -40.6130 24 -40.6766 25 -40.4961
26 -40.3084 27 -40.6500 28 -40.3495 29 -40.1441
E-fermi : -4.7842 XC(G=0): -3.4258 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6300 2.00000
2 -16.2699 2.00000
3 -16.2631 2.00000
4 -16.2137 2.00000
5 -12.5673 2.00000
6 -12.4562 2.00000
7 -11.7272 2.00000
8 -11.7211 2.00000
9 -11.6510 2.00000
10 -11.5938 2.00000
11 -7.2268 2.00000
12 -7.0851 2.00000
13 -5.2897 2.00205
14 -5.2199 2.00862
15 -5.1685 2.02044
16 -5.0893 2.05304
17 -5.0590 2.06538
18 -5.0325 2.07083
19 -5.0274 2.07089
20 -5.0163 2.06951
21 -4.9416 1.97326
22 -4.9296 1.93791
23 -4.9192 1.90163
24 -4.8867 1.75378
25 -4.8765 1.69638
26 -4.8665 1.63525
27 -4.8596 1.59007
28 -4.8507 1.52926
29 -4.8210 1.30524
30 -4.8136 1.24586
31 -4.8005 1.13674
32 -4.7951 1.09161
33 -4.7848 1.00476
34 -4.7608 0.80318
35 -4.7583 0.78241
36 -4.7443 0.66946
37 -4.7211 0.49395
38 -4.7096 0.41414
39 -4.6969 0.33349
40 -4.6849 0.26366
41 -4.6708 0.19027
42 -4.6532 0.11337
43 -4.6508 0.10405
44 -4.6332 0.04460
45 -4.6167 0.00181
46 -4.6048 -0.02186
47 -4.5665 -0.06413
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6299 2.00000
2 -16.2699 2.00000
3 -16.2631 2.00000
4 -16.2137 2.00000
5 -12.5673 2.00000
6 -12.4562 2.00000
7 -11.7272 2.00000
8 -11.7211 2.00000
9 -11.6510 2.00000
10 -11.5938 2.00000
11 -7.2268 2.00000
12 -7.0851 2.00000
13 -5.2982 2.00169
14 -5.2348 2.00651
15 -5.1399 2.03057
16 -5.1173 2.04017
17 -5.0723 2.06044
18 -5.0474 2.06867
19 -5.0352 2.07065
20 -4.9584 2.01199
21 -4.9425 1.97545
22 -4.9249 1.92198
23 -4.9123 1.87471
24 -4.8952 1.79718
25 -4.8698 1.65551
26 -4.8637 1.61744
27 -4.8459 1.49511
28 -4.8286 1.36563
29 -4.8239 1.32871
30 -4.8070 1.19128
31 -4.7981 1.11663
32 -4.7857 1.01267
33 -4.7789 0.95463
34 -4.7614 0.80779
35 -4.7526 0.73596
36 -4.7421 0.65170
37 -4.7266 0.53405
38 -4.7230 0.50778
39 -4.7072 0.39833
40 -4.6965 0.33101
41 -4.6763 0.21760
42 -4.6665 0.17023
43 -4.6376 0.05824
44 -4.6252 0.02242
45 -4.6136 -0.00485
46 -4.5960 -0.03579
47 -4.5892 -0.04476
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6299 2.00000
2 -16.2699 2.00000
3 -16.2631 2.00000
4 -16.2137 2.00000
5 -12.5672 2.00000
6 -12.4562 2.00000
7 -11.7273 2.00000
8 -11.7211 2.00000
9 -11.6511 2.00000
10 -11.5937 2.00000
11 -7.2268 2.00000
12 -7.0851 2.00000
13 -5.2800 2.00255
14 -5.2033 2.01161
15 -5.1668 2.02098
16 -5.1463 2.02807
17 -5.0847 2.05510
18 -5.0420 2.06975
19 -5.0134 2.06877
20 -4.9793 2.04470
21 -4.9465 1.98577
22 -4.9335 1.94987
23 -4.8956 1.79957
24 -4.8878 1.75943
25 -4.8772 1.70008
26 -4.8661 1.63286
27 -4.8480 1.51017
28 -4.8374 1.43247
29 -4.8303 1.37870
30 -4.8097 1.21313
31 -4.7981 1.11735
32 -4.7913 1.05949
33 -4.7765 0.93431
34 -4.7639 0.82920
35 -4.7455 0.67879
36 -4.7319 0.57353
37 -4.7262 0.53085
38 -4.7175 0.46862
39 -4.7052 0.38535
40 -4.6869 0.27463
41 -4.6751 0.21172
42 -4.6673 0.17409
43 -4.6412 0.06998
44 -4.6317 0.04011
45 -4.6224 0.01536
46 -4.6146 -0.00276
47 -4.5638 -0.06547
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6298 2.00000
2 -16.2699 2.00000
3 -16.2631 2.00000
4 -16.2137 2.00000
5 -12.5672 2.00000
6 -12.4562 2.00000
7 -11.7272 2.00000
8 -11.7211 2.00000
9 -11.6511 2.00000
10 -11.5938 2.00000
11 -7.2268 2.00000
12 -7.0850 2.00000
13 -5.2846 2.00230
14 -5.2278 2.00744
15 -5.1781 2.01764
16 -5.1275 2.03570
17 -5.0818 2.05639
18 -5.0379 2.07037
19 -5.0055 2.06585
20 -4.9878 2.05376
21 -4.9425 1.97555
22 -4.9266 1.92788
23 -4.8975 1.80839
24 -4.8746 1.68513
25 -4.8631 1.61310
26 -4.8522 1.54008
27 -4.8439 1.48114
28 -4.8244 1.33229
29 -4.8134 1.24394
30 -4.8035 1.16238
31 -4.7966 1.10454
32 -4.7845 1.00228
33 -4.7817 0.97812
34 -4.7692 0.87302
35 -4.7605 0.80032
36 -4.7401 0.63648
37 -4.7339 0.58839
38 -4.7184 0.47471
39 -4.7146 0.44861
40 -4.7051 0.38489
41 -4.6746 0.20895
42 -4.6682 0.17825
43 -4.6379 0.05908
44 -4.6353 0.05095
45 -4.6281 0.03022
46 -4.5965 -0.03511
47 -4.5731 -0.06000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.923 16.719 0.000 0.000 -0.000 0.000 0.000 -0.000
16.719 20.079 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.339 0.003 0.001 -10.177 0.004 0.002
0.000 0.000 0.003 -7.341 -0.001 0.004 -10.179 -0.001
-0.000 -0.000 0.001 -0.001 -7.338 0.002 -0.001 -10.175
0.000 0.000 -10.177 0.004 0.002 -13.463 0.006 0.003
0.000 0.000 0.004 -10.179 -0.001 0.006 -13.467 -0.001
-0.000 -0.000 0.002 -0.001 -10.175 0.003 -0.001 -13.461
total augmentation occupancy for first ion, spin component: 1
2.704 -0.325 -0.013 -0.012 0.016 0.001 0.001 -0.003
-0.325 0.042 0.011 0.009 -0.011 -0.000 -0.000 0.000
-0.013 0.011 1.016 0.027 0.014 -0.001 -0.001 -0.000
-0.012 0.009 0.027 1.003 -0.008 -0.001 -0.001 0.001
0.016 -0.011 0.014 -0.008 1.026 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -239.11548 -190.97504 -343.04098 -38.11495 -12.16016 3.11044
Hartree 329.58236 387.13426 260.28349 -26.32741 -10.92808 10.92587
E(xc) -193.35661 -193.24365 -193.36828 0.01081 -0.06679 -0.00693
Local -725.23954 -828.47699 -540.25784 68.63216 23.90352 -5.67159
n-local 173.47795 167.62463 164.09952 -1.89713 -0.08168 -3.87911
augment -34.79638 -33.47504 -32.48867 0.41198 0.05690 1.02095
Kinetic 668.73575 668.05181 665.39147 -2.91935 0.64200 -5.43853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2426619 -17.8907282 -13.9120140 -0.2038898 1.3657081 0.0610866
in kB -11.3062256 -13.2704255 -10.3192192 -0.1512350 1.0130123 0.0453109
external PRESSURE = -11.6319568 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.116E+02 -.118E+00 -.451E+01 -.117E+02 0.346E+00 0.466E+01 0.143E+00 -.248E+00 -.161E+00 -.509E-02 -.172E-02 -.300E-02
0.973E+01 -.185E+01 -.427E+01 -.988E+01 0.191E+01 0.405E+01 0.187E+00 -.810E-02 0.329E+00 -.723E-02 0.197E-02 -.197E-02
-.284E+02 -.848E+01 -.764E+00 0.284E+02 0.879E+01 0.661E+00 -.147E-02 -.307E+00 0.852E-01 0.560E-02 -.287E-02 0.792E-02
0.183E+01 0.590E+01 0.370E+01 -.202E+01 -.588E+01 -.352E+01 0.183E+00 0.372E-01 -.212E+00 0.124E-02 -.240E-02 -.135E-02
0.637E+01 0.164E+02 -.780E+01 -.918E+01 -.180E+02 0.948E+01 0.278E+01 0.158E+01 -.170E+01 0.692E-03 0.218E-03 0.264E-03
-.670E+01 -.165E+01 -.464E+01 0.674E+01 0.171E+01 0.442E+01 0.172E-01 -.102E+00 0.274E+00 0.960E-03 0.239E-02 -.551E-02
-.664E+01 0.392E+01 0.314E+01 0.672E+01 -.423E+01 -.306E+01 -.797E-01 0.377E+00 -.112E+00 -.186E-03 0.800E-03 0.183E-02
0.169E+00 0.402E+01 -.190E-01 -.123E+00 -.402E+01 -.721E-04 -.368E-01 -.781E-02 0.234E-01 0.270E-02 0.212E-02 0.206E-02
0.297E+02 -.165E+02 0.527E+01 -.323E+02 0.184E+02 -.436E+01 0.258E+01 -.198E+01 -.830E+00 -.677E-02 0.685E-02 -.936E-03
0.317E+01 0.519E+01 0.336E+01 -.293E+01 -.481E+01 -.302E+01 -.212E+00 -.385E+00 -.370E+00 -.309E-02 -.445E-02 -.599E-03
-.773E+01 0.723E+01 0.564E+01 0.999E+01 -.925E+01 -.606E+01 -.223E+01 0.203E+01 0.390E+00 -.348E-02 0.364E-02 -.610E-03
-.298E+01 -.119E+01 0.174E+01 0.294E+01 0.120E+01 -.173E+01 -.206E-01 0.281E-01 -.197E-01 0.446E-03 0.907E-03 -.123E-02
-.191E+02 -.275E+01 0.606E+01 0.216E+02 0.379E+01 -.701E+01 -.258E+01 -.102E+01 0.929E+00 -.103E-02 -.344E-03 0.119E-02
0.119E+01 0.389E+00 -.128E+01 -.113E+01 -.453E+00 0.131E+01 -.216E-01 0.485E-02 -.214E-01 -.482E-03 -.141E-02 -.524E-03
-.166E+01 -.170E+01 0.161E+01 0.159E+01 0.177E+01 -.166E+01 0.343E-02 0.318E-01 0.520E-01 -.525E-05 0.191E-02 0.151E-02
-.422E+01 -.473E+01 0.955E+00 0.422E+01 0.463E+01 -.980E+00 -.188E-01 0.103E+00 -.307E-01 0.961E-04 0.213E-02 -.122E-02
-.220E+01 -.149E+01 -.327E+01 0.222E+01 0.153E+01 0.325E+01 0.334E-02 0.691E-02 0.358E-01 0.800E-03 -.566E-03 0.831E-03
0.164E+01 -.808E+00 -.191E+01 -.164E+01 0.729E+00 0.190E+01 -.227E-01 0.238E-01 -.514E-02 -.393E-03 0.606E-04 -.232E-03
0.574E+01 0.621E+00 0.199E+00 -.574E+01 -.668E+00 -.186E+00 -.183E-01 0.212E-01 -.234E-01 -.117E-02 -.208E-03 0.123E-02
0.261E+01 0.352E+00 -.201E+01 -.261E+01 -.370E+00 0.198E+01 -.862E-02 -.258E-01 0.957E-02 -.134E-02 -.400E-03 -.829E-03
-.108E+01 -.594E+00 0.389E+00 0.108E+01 0.646E+00 -.407E+00 -.476E-02 -.339E-01 0.358E-02 -.306E-04 0.306E-03 0.212E-02
0.145E+01 -.697E-01 0.106E+01 -.147E+01 0.579E-01 -.109E+01 0.105E-01 0.262E-02 -.841E-02 0.462E-03 -.997E-03 0.296E-03
0.119E+01 -.142E+01 -.278E+01 -.124E+01 0.139E+01 0.272E+01 0.314E-01 0.344E-01 0.176E-01 -.810E-03 0.593E-03 0.410E-03
0.233E+01 0.293E+00 -.211E+01 -.229E+01 -.265E+00 0.209E+01 -.281E-01 -.314E-01 0.758E-02 -.128E-02 0.699E-03 -.234E-02
0.449E+01 -.225E+00 0.754E+00 -.443E+01 0.160E+00 -.683E+00 0.116E-01 0.369E-01 -.439E-01 -.512E-03 0.359E-04 -.372E-03
-.153E+01 0.231E+00 -.122E+01 0.158E+01 -.320E+00 0.128E+01 0.894E-02 0.811E-01 0.155E-01 0.210E-02 0.203E-03 0.681E-03
-.155E+01 -.169E+01 -.251E+01 0.151E+01 0.173E+01 0.249E+01 -.233E-01 -.453E-01 0.312E-01 0.114E-02 -.230E-02 0.112E-02
0.443E+01 -.951E+00 0.327E+01 -.440E+01 0.993E+00 -.329E+01 0.275E-01 -.352E-01 0.269E-01 0.588E-03 -.117E-02 0.443E-03
-.444E+01 0.154E+01 0.327E+01 0.444E+01 -.154E+01 -.324E+01 -.384E-01 -.427E-01 0.674E-02 -.530E-03 -.929E-03 0.422E-03
-----------------------------------------------------------------------------------------------
-.641E+00 -.145E+00 0.130E+01 -.178E-14 0.822E-14 -.133E-13 0.644E+00 0.124E+00 -.130E+01 -.166E-01 0.505E-02 0.160E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.40160 12.42663 6.06683 0.003690 -0.021920 -0.012185
14.49009 6.99928 9.61018 0.032961 0.057426 0.100269
6.78366 5.40389 5.09828 -0.037879 0.000419 -0.009508
1.94898 3.41980 11.70864 -0.006296 0.054505 -0.030640
4.43999 1.10190 5.36087 -0.024463 -0.003028 -0.021440
7.49641 2.82457 10.47857 0.063831 -0.043154 0.050768
4.91000 -0.96139 12.08158 -0.002613 0.066709 -0.031504
10.03952 0.25123 6.71464 0.012084 -0.005274 0.006245
-0.05879 8.55862 3.72985 -0.011173 -0.035929 0.073645
2.87726 5.42009 4.28983 0.024306 -0.011243 -0.034208
1.07210 7.53766 3.51206 0.028211 0.010032 -0.023741
8.16683 7.79160 1.75770 -0.056626 0.044582 -0.016985
5.80525 1.62705 4.87649 -0.024333 0.012207 -0.020636
11.82204 12.53245 11.51619 0.040849 -0.059618 -0.001564
1.86868 8.10931 0.23410 -0.070259 0.097787 0.012222
4.70064 8.64877 4.10719 -0.023034 -0.000493 -0.056705
3.64651 7.38784 8.24283 0.027355 0.038709 0.011136
10.48240 8.96065 10.59632 -0.021931 -0.054338 -0.007341
14.28211 4.35717 5.36794 -0.023280 -0.024796 -0.009147
13.27429 2.82661 8.74904 -0.015724 -0.043662 -0.024811
10.61203 4.97813 6.13235 -0.003892 0.018241 -0.012161
11.87220 3.34656 2.33143 -0.008137 -0.009555 -0.039845
-0.03812 10.98820 9.90159 -0.022045 0.002334 -0.035359
11.22372 5.24841 11.00443 0.016079 -0.002266 -0.021278
12.17082 8.26915 6.86505 0.065935 -0.027709 0.027414
6.65914 9.68514 8.04619 0.069064 -0.007287 0.071596
7.94529 6.73241 8.92913 -0.062378 -0.014571 0.008567
12.53889 -0.82570 2.96688 0.060330 0.006020 0.009317
8.04585 1.84286 3.00077 -0.030629 -0.044128 0.037879
-----------------------------------------------------------------------------------
total drift: -0.013824 -0.016020 0.003169
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.8955443504 eV
energy without entropy= -20.3038453432 energy(sigma->0) = -20.69831135
d Force =-0.5415102E-02[-0.427E-02,-0.656E-02] d Energy =-0.5353407E-02-0.617E-04
d Force =-0.2039923E+00[-0.209E+00,-0.199E+00] d Ewald =-0.2039952E+00 0.290E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.574E-02 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 91.3824
eigenvalue spectrum of G is554.1742240.0754 36.0714 36.0714 41.1476 29.3379 13.7712 13.7712 10.7233 15.7790
14.2832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2927267E+00 (-0.8555352E+01)
number of electron 64.0000037 magnetization
augmentation part -0.5657659 magnetization
free energy = -0.206028231822E+02 energy without entropy= -0.200069360490E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1339583E+01 (-0.4575558E+00)
number of electron 64.0000044 magnetization
augmentation part -0.0473921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0818
0.0818
free energy = -0.219424057672E+02 energy without entropy= -0.215918599129E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) : 0.8974542E+00 (-0.1302844E+00)
number of electron 64.0000016 magnetization
augmentation part -0.9589676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0762
0.1277 0.0247
free energy = -0.210449515299E+02 energy without entropy= -0.204713549444E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) : 0.3753678E-01 (-0.1557112E+00)
number of electron 64.0000039 magnetization
augmentation part -0.6548451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1462
0.3761 0.0440 0.0185
free energy = -0.210074147506E+02 energy without entropy= -0.205627753492E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1507776E+00 (-0.9126018E-01)
number of electron 64.0000048 magnetization
augmentation part -0.4237472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1766
0.5532 0.0967 0.0382 0.0184
free energy = -0.208566371152E+02 energy without entropy= -0.203031029640E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 6) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.2309364E+00 (-0.9894463E-01)
number of electron 63.9999990 magnetization
augmentation part -0.7280248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1579
0.6021 0.1111 0.0383 0.0188 0.0194
free energy = -0.210875735038E+02 energy without entropy= -0.205690168231E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 7) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) : 0.3044035E+00 (-0.7906054E-01)
number of electron 64.0000044 magnetization
augmentation part -0.4349795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1517
0.5991 0.1472 0.0878 0.0396 0.0182 0.0182
free energy = -0.207831699627E+02 energy without entropy= -0.202306519140E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2559979E-01 (-0.1502618E-01)
number of electron 64.0000040 magnetization
augmentation part -0.5521979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1356
0.5876 0.1653 0.0905 0.0407 0.0282 0.0183 0.0183
free energy = -0.208087697553E+02 energy without entropy= -0.202182374949E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 9) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) : 0.9532536E-02 (-0.8537331E-02)
number of electron 64.0000038 magnetization
augmentation part -0.4466914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1561
0.4701 0.4701 0.1254 0.0863 0.0392 0.0183 0.0183 0.0210
free energy = -0.207992372193E+02 energy without entropy= -0.202315479129E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1411207E-03 (-0.6962464E-02)
number of electron 64.0000038 magnetization
augmentation part -0.5191179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2130
0.7383 0.7383 0.1516 0.1091 0.0828 0.0392 0.0183 0.0183 0.0209
free energy = -0.207990960986E+02 energy without entropy= -0.202111842947E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 11) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) : 0.3875527E-02 (-0.5003535E-02)
number of electron 64.0000036 magnetization
augmentation part -0.5629926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2582
0.9430 0.9430 0.2653 0.1465 0.1064 0.0812 0.0393 0.0183 0.0183 0.0209
free energy = -0.207952205713E+02 energy without entropy= -0.201998294234E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1282164E-02 (-0.2144726E-02)
number of electron 64.0000036 magnetization
augmentation part -0.5667754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2946
1.1614 1.1614 0.3831 0.1517 0.1121 0.0934 0.0812 0.0393 0.0183 0.0183
0.0209
free energy = -0.207965027357E+02 energy without entropy= -0.202031802354E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 13) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) : 0.3079653E-02 (-0.1276134E-02)
number of electron 64.0000035 magnetization
augmentation part -0.5724366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3043
1.2578 1.2578 0.4283 0.1962 0.1396 0.1073 0.0875 0.0803 0.0393 0.0183
0.0183 0.0209
free energy = -0.207934230831E+02 energy without entropy= -0.201917033188E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.2588355E-03 (-0.8549621E-03)
number of electron 64.0000035 magnetization
augmentation part -0.5611277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3167
1.3473 1.3473 0.4456 0.3386 0.1407 0.1315 0.1053 0.0837 0.0797 0.0393
0.0183 0.0183 0.0209
free energy = -0.207931642476E+02 energy without entropy= -0.201933117889E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 15) ---------------------------------------
eigenvalue-minimisations : 659
total energy-change (2. order) :-0.6021360E-03 (-0.6149275E-03)
number of electron 64.0000035 magnetization
augmentation part -0.5488076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3310
1.6869 1.2093 0.4740 0.4740 0.1749 0.1516 0.1093 0.0963 0.0821 0.0784
0.0393 0.0183 0.0183 0.0209
free energy = -0.207937663836E+02 energy without entropy= -0.201989615306E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2163226E-03 (-0.5376840E-03)
number of electron 64.0000036 magnetization
augmentation part -0.5553616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3410
1.9586 1.1042 0.5530 0.5530 0.2269 0.1483 0.1210 0.0393 0.0183 0.0183
0.0209 0.1030 0.0921 0.0805 0.0777
free energy = -0.207939827061E+02 energy without entropy= -0.201930112553E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 17) ---------------------------------------
eigenvalue-minimisations : 659
total energy-change (2. order) : 0.6662377E-03 (-0.2842989E-03)
number of electron 64.0000036 magnetization
augmentation part -0.5490521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3446
2.0320 1.1015 0.5976 0.5976 0.2981 0.1711 0.1486 0.0393 0.0183 0.0183
0.0209 0.1203 0.1050 0.0877 0.0808 0.0761
free energy = -0.207933164684E+02 energy without entropy= -0.201961592052E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8183227E-05 (-0.1272923E-03)
number of electron 64.0000036 magnetization
augmentation part -0.5502270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3653
2.1915 1.1174 0.8298 0.5780 0.4673 0.2031 0.1478 0.1307 0.0393 0.0183
0.0183 0.0209 0.1070 0.0956 0.0881 0.0805 0.0760
free energy = -0.207933082852E+02 energy without entropy= -0.201954085606E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 19) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.2920290E-04 (-0.7294204E-04)
number of electron 64.0000036 magnetization
augmentation part -0.5506956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3673
2.2707 1.1340 0.9490 0.5245 0.5245 0.1995 0.1861 0.1533 0.0393 0.0183
0.0183 0.0209 0.1251 0.1080 0.0986 0.0858 0.0804 0.0757
free energy = -0.207932790823E+02 energy without entropy= -0.201971724683E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 20) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2309133E-04 (-0.3216979E-04)
number of electron 64.0000036 magnetization
augmentation part -0.5510632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4029
2.4825 1.1708 1.1708 0.5989 0.5989 0.4603 0.2078 0.1497 0.1497 0.0393
0.0183 0.0183 0.0209 0.1239 0.1068 0.0961 0.0864 0.0758 0.0804
free energy = -0.207933021736E+02 energy without entropy= -0.201971745737E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 21) ---------------------------------------
eigenvalue-minimisations : 571
total energy-change (2. order) :-0.4210403E-04 (-0.1480386E-04)
number of electron 64.0000036 magnetization
augmentation part -0.5499460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4036
2.5764 1.2274 1.2274 0.6800 0.5539 0.4828 0.2094 0.1684 0.0393 0.0183
0.0183 0.0209 0.1440 0.1389 0.1205 0.1071 0.0968 0.0864 0.0804 0.0758
free energy = -0.207933442776E+02 energy without entropy= -0.201978756820E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 22) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.2973864E-04 (-0.6795963E-05)
number of electron 64.0000036 magnetization
augmentation part -0.5505397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4122
2.6158 1.2781 1.2781 0.6510 0.6510 0.4346 0.4346 0.2081 0.0393 0.0183
0.0183 0.0209 0.1529 0.1529 0.1343 0.1212 0.1068 0.0962 0.0864 0.0804
0.0758
free energy = -0.207933145390E+02 energy without entropy= -0.201976414400E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 23) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.2304286E-05 (-0.4871649E-05)
number of electron 64.0000036 magnetization
augmentation part -0.5505397 magnetization
free energy = -0.207933168433E+02 energy without entropy= -0.201974053851E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.7929 2 -73.9998 3 -73.9890 4 -96.2234 5 -95.6481
6 -96.0798 7 -96.0911 8 -96.3119 9 -95.7589 10 -78.8825
11 -40.8644 12 -40.5386 13 -41.0586 14 -40.5868 15 -40.2264
16 -40.5350 17 -40.6497 18 -40.6940 19 -40.7437 20 -40.6073
21 -40.6727 22 -40.6324 23 -40.5894 24 -40.6819 25 -40.4860
26 -40.3042 27 -40.6489 28 -40.3552 29 -40.1538
E-fermi : -4.7847 XC(G=0): -3.4280 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6307 2.00000
2 -16.2695 2.00000
3 -16.2636 2.00000
4 -16.2134 2.00000
5 -12.5592 2.00000
6 -12.4641 2.00000
7 -11.7284 2.00000
8 -11.7208 2.00000
9 -11.6503 2.00000
10 -11.5945 2.00000
11 -7.2212 2.00000
12 -7.0976 2.00000
13 -5.2856 2.00227
14 -5.2142 2.00963
15 -5.1512 2.02640
16 -5.0861 2.05465
17 -5.0535 2.06720
18 -5.0290 2.07091
19 -5.0259 2.07081
20 -5.0139 2.06881
21 -4.9399 1.96732
22 -4.9279 1.93074
23 -4.9189 1.89874
24 -4.8885 1.76095
25 -4.8792 1.70943
26 -4.8692 1.64932
27 -4.8591 1.58434
28 -4.8494 1.51742
29 -4.8243 1.32853
30 -4.8153 1.25601
31 -4.8001 1.12995
32 -4.7956 1.09254
33 -4.7862 1.01335
34 -4.7616 0.80592
35 -4.7584 0.77973
36 -4.7444 0.66720
37 -4.7228 0.50295
38 -4.7112 0.42239
39 -4.7003 0.35184
40 -4.6792 0.23074
41 -4.6747 0.20737
42 -4.6546 0.11756
43 -4.6512 0.10401
44 -4.6321 0.04026
45 -4.6181 0.00411
46 -4.6064 -0.01972
47 -4.5664 -0.06439
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6306 2.00000
2 -16.2695 2.00000
3 -16.2636 2.00000
4 -16.2134 2.00000
5 -12.5591 2.00000
6 -12.4641 2.00000
7 -11.7284 2.00000
8 -11.7208 2.00000
9 -11.6503 2.00000
10 -11.5945 2.00000
11 -7.2211 2.00000
12 -7.0976 2.00000
13 -5.2897 2.00207
14 -5.2257 2.00780
15 -5.1404 2.03052
16 -5.1090 2.04412
17 -5.0663 2.06295
18 -5.0465 2.06896
19 -5.0356 2.07065
20 -4.9579 2.01015
21 -4.9410 1.97033
22 -4.9214 1.90819
23 -4.9099 1.86299
24 -4.8950 1.79426
25 -4.8723 1.66855
26 -4.8605 1.59328
27 -4.8464 1.49596
28 -4.8258 1.34049
29 -4.8242 1.32759
30 -4.8084 1.19898
31 -4.8005 1.13343
32 -4.7882 1.02966
33 -4.7769 0.93414
34 -4.7636 0.82285
35 -4.7516 0.72454
36 -4.7439 0.66306
37 -4.7251 0.52025
38 -4.7204 0.48634
39 -4.7084 0.40397
40 -4.6957 0.32331
41 -4.6787 0.22793
42 -4.6675 0.17297
43 -4.6436 0.07653
44 -4.6245 0.01948
45 -4.6179 0.00366
46 -4.5978 -0.03378
47 -4.5870 -0.04776
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6305 2.00000
2 -16.2695 2.00000
3 -16.2636 2.00000
4 -16.2134 2.00000
5 -12.5591 2.00000
6 -12.4641 2.00000
7 -11.7284 2.00000
8 -11.7208 2.00000
9 -11.6504 2.00000
10 -11.5944 2.00000
11 -7.2212 2.00000
12 -7.0976 2.00000
13 -5.2719 2.00306
14 -5.1964 2.01317
15 -5.1714 2.01968
16 -5.1321 2.03392
17 -5.0813 2.05680
18 -5.0384 2.07036
19 -5.0075 2.06654
20 -4.9774 2.04183
21 -4.9424 1.97410
22 -4.9284 1.93240
23 -4.8986 1.81198
24 -4.8876 1.75601
25 -4.8761 1.69153
26 -4.8662 1.63074
27 -4.8478 1.50598
28 -4.8413 1.45898
29 -4.8280 1.35725
30 -4.8117 1.22631
31 -4.8011 1.13866
32 -4.7937 1.07625
33 -4.7773 0.93802
34 -4.7656 0.83928
35 -4.7443 0.66594
36 -4.7339 0.58516
37 -4.7262 0.52761
38 -4.7142 0.44245
39 -4.7055 0.38468
40 -4.6916 0.29917
41 -4.6733 0.20077
42 -4.6687 0.17842
43 -4.6456 0.08358
44 -4.6323 0.04070
45 -4.6232 0.01622
46 -4.6134 -0.00614
47 -4.5676 -0.06373
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6305 2.00000
2 -16.2695 2.00000
3 -16.2635 2.00000
4 -16.2133 2.00000
5 -12.5591 2.00000
6 -12.4641 2.00000
7 -11.7284 2.00000
8 -11.7208 2.00000
9 -11.6504 2.00000
10 -11.5945 2.00000
11 -7.2211 2.00000
12 -7.0975 2.00000
13 -5.2734 2.00297
14 -5.2203 2.00862
15 -5.1781 2.01776
16 -5.1206 2.03887
17 -5.0868 2.05433
18 -5.0337 2.07079
19 -5.0013 2.06349
20 -4.9844 2.05001
21 -4.9401 1.96791
22 -4.9241 1.91789
23 -4.8987 1.81222
24 -4.8722 1.66806
25 -4.8629 1.60947
26 -4.8499 1.52094
27 -4.8417 1.46171
28 -4.8248 1.33213
29 -4.8122 1.23051
30 -4.8037 1.16000
31 -4.7942 1.08046
32 -4.7874 1.02289
33 -4.7808 0.96766
34 -4.7731 0.90257
35 -4.7581 0.77740
36 -4.7422 0.64956
37 -4.7308 0.56240
38 -4.7202 0.48488
39 -4.7160 0.45531
40 -4.7031 0.36929
41 -4.6765 0.21641
42 -4.6708 0.18851
43 -4.6417 0.07017
44 -4.6355 0.05015
45 -4.6255 0.02211
46 -4.6036 -0.02454
47 -4.5757 -0.05835
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.922 16.719 0.000 0.000 -0.000 0.000 0.000 -0.000
16.719 20.079 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.339 0.003 0.001 -10.177 0.004 0.002
0.000 0.000 0.003 -7.341 -0.001 0.004 -10.179 -0.001
-0.000 -0.000 0.001 -0.001 -7.338 0.002 -0.001 -10.175
0.000 0.000 -10.177 0.004 0.002 -13.463 0.006 0.003
0.000 0.000 0.004 -10.179 -0.001 0.006 -13.466 -0.002
-0.000 -0.000 0.002 -0.001 -10.175 0.003 -0.002 -13.461
total augmentation occupancy for first ion, spin component: 1
2.705 -0.326 -0.014 -0.012 0.015 0.001 0.002 -0.002
-0.326 0.042 0.012 0.009 -0.010 -0.000 -0.000 0.000
-0.014 0.012 1.016 0.029 0.012 -0.001 -0.001 -0.000
-0.012 0.009 0.029 1.003 -0.008 -0.001 -0.001 0.001
0.015 -0.010 0.012 -0.008 1.026 -0.000 0.001 -0.001
0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 -0.000
0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.002 0.000 -0.000 0.001 -0.001 -0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -238.80455 -192.51541 -343.87005 -38.64341 -12.95726 3.43526
Hartree 330.61610 385.29739 259.16086 -26.15588 -10.85951 10.21895
E(xc) -193.35063 -193.23436 -193.35742 0.00856 -0.06326 -0.00438
Local -726.42597 -824.99814 -538.52092 69.28698 24.84119 -5.70085
n-local 173.30302 167.69470 164.18764 -2.06838 -0.30407 -3.68902
augment -34.75037 -33.47083 -32.50391 0.45786 0.10532 0.97908
Kinetic 668.90396 667.87567 665.54168 -3.03744 0.59140 -5.19768
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.0391603 -17.8816991 -13.8928254 -0.1517140 1.3538023 0.0413727
in kB -11.1552785 -13.2637282 -10.3049861 -0.1125337 1.0041812 0.0306881
external PRESSURE = -11.5746643 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.113E+02 0.200E+00 -.458E+01 -.115E+02 0.455E-01 0.474E+01 0.133E+00 -.274E+00 -.183E+00 -.251E-01 -.225E-02 0.236E-02
0.964E+01 -.245E+01 -.489E+01 -.974E+01 0.255E+01 0.469E+01 0.157E+00 -.685E-01 0.277E+00 -.333E-01 -.206E-02 0.221E-02
-.277E+02 -.840E+01 -.354E+00 0.276E+02 0.871E+01 0.254E+00 0.458E-01 -.278E+00 0.786E-01 0.380E-01 -.165E-01 0.120E-01
0.192E+01 0.601E+01 0.387E+01 -.211E+01 -.605E+01 -.367E+01 0.173E+00 0.122E+00 -.223E+00 -.838E-02 0.265E-02 -.105E-01
0.676E+01 0.162E+02 -.819E+01 -.967E+01 -.176E+02 0.987E+01 0.288E+01 0.148E+01 -.170E+01 0.279E-01 -.470E-02 -.221E-03
-.657E+01 -.157E+01 -.488E+01 0.658E+01 0.163E+01 0.467E+01 0.582E-01 -.943E-01 0.264E+00 0.124E-01 -.338E-02 -.745E-02
-.661E+01 0.399E+01 0.358E+01 0.666E+01 -.429E+01 -.357E+01 -.628E-01 0.363E+00 -.112E-01 0.120E-01 0.693E-03 0.142E-02
-.820E-01 0.420E+01 -.309E+00 0.151E+00 -.420E+01 0.278E+00 -.571E-01 -.149E-01 0.362E-01 -.303E-02 0.643E-02 0.382E-02
0.289E+02 -.169E+02 0.673E+01 -.314E+02 0.190E+02 -.607E+01 0.251E+01 -.219E+01 -.583E+00 -.219E-01 0.106E-01 -.111E-01
0.291E+01 0.490E+01 0.327E+01 -.267E+01 -.449E+01 -.293E+01 -.245E+00 -.421E+00 -.382E+00 0.459E-02 -.670E-02 0.422E-02
-.747E+01 0.770E+01 0.467E+01 0.965E+01 -.977E+01 -.491E+01 -.218E+01 0.209E+01 0.235E+00 -.861E-02 0.708E-02 -.443E-02
-.292E+01 -.123E+01 0.185E+01 0.288E+01 0.125E+01 -.184E+01 -.211E-01 0.279E-01 -.196E-01 0.167E-02 0.153E-02 -.215E-02
-.191E+02 -.251E+01 0.628E+01 0.216E+02 0.348E+01 -.725E+01 -.258E+01 -.967E+00 0.952E+00 0.892E-02 -.223E-02 -.340E-03
0.105E+01 0.529E+00 -.123E+01 -.995E+00 -.580E+00 0.126E+01 -.230E-01 0.474E-02 -.228E-01 -.171E-02 -.103E-02 -.309E-02
-.165E+01 -.169E+01 0.183E+01 0.159E+01 0.175E+01 -.184E+01 0.197E-02 0.286E-01 0.529E-01 -.589E-02 0.233E-02 -.593E-02
-.404E+01 -.478E+01 0.926E+00 0.404E+01 0.467E+01 -.949E+00 -.167E-01 0.102E+00 -.328E-01 0.459E-02 0.530E-02 -.222E-02
-.222E+01 -.163E+01 -.346E+01 0.224E+01 0.167E+01 0.342E+01 0.456E-02 0.690E-02 0.356E-01 -.845E-03 0.735E-03 0.571E-02
0.152E+01 -.817E+00 -.188E+01 -.153E+01 0.739E+00 0.188E+01 -.238E-01 0.243E-01 -.580E-02 0.340E-02 -.164E-02 -.262E-02
0.585E+01 0.715E+00 0.235E+00 -.583E+01 -.759E+00 -.237E+00 -.184E-01 0.201E-01 -.252E-01 -.867E-02 0.351E-03 0.609E-02
0.265E+01 0.667E+00 -.197E+01 -.264E+01 -.676E+00 0.196E+01 -.371E-02 -.237E-01 0.137E-01 -.677E-02 0.426E-02 0.490E-03
-.117E+01 -.587E+00 0.341E+00 0.115E+01 0.634E+00 -.367E+00 -.668E-02 -.375E-01 0.398E-02 0.774E-04 -.163E-02 0.510E-02
0.144E+01 -.422E-01 0.110E+01 -.146E+01 0.351E-01 -.114E+01 0.116E-01 0.353E-02 -.790E-02 -.326E-02 -.828E-03 -.815E-03
0.116E+01 -.125E+01 -.277E+01 -.119E+01 0.123E+01 0.271E+01 0.326E-01 0.341E-01 0.183E-01 -.510E-02 -.624E-02 0.213E-02
0.221E+01 0.167E+00 -.211E+01 -.217E+01 -.146E+00 0.209E+01 -.278E-01 -.301E-01 0.787E-02 0.356E-02 0.240E-02 -.616E-02
0.437E+01 -.279E+00 0.658E+00 -.432E+01 0.226E+00 -.603E+00 0.130E-01 0.393E-01 -.450E-01 -.228E-03 -.156E-02 0.631E-02
-.155E+01 0.215E+00 -.146E+01 0.160E+01 -.288E+00 0.149E+01 0.865E-02 0.836E-01 0.129E-01 0.567E-02 0.193E-02 0.243E-02
-.150E+01 -.183E+01 -.255E+01 0.146E+01 0.184E+01 0.253E+01 -.238E-01 -.470E-01 0.319E-01 0.385E-02 -.111E-02 0.678E-03
0.437E+01 -.925E+00 0.324E+01 -.435E+01 0.975E+00 -.326E+01 0.267E-01 -.338E-01 0.260E-01 -.271E-02 -.867E-03 -.578E-03
-.433E+01 0.149E+01 0.326E+01 0.433E+01 -.149E+01 -.323E+01 -.398E-01 -.426E-01 0.517E-02 0.626E-03 -.277E-02 0.262E-02
-----------------------------------------------------------------------------------------------
-.730E+00 0.997E-01 0.119E+01 -.115E-13 0.910E-14 -.444E-15 0.731E+00 -.954E-01 -.119E+01 -.825E-02 -.926E-02 0.587E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.37890 12.43727 6.05319 -0.001438 -0.030845 -0.017592
14.48158 6.93276 9.51594 0.022879 0.028392 0.078647
6.81704 5.42129 5.09697 -0.014437 0.011853 -0.009322
1.94576 3.40533 11.75562 -0.016512 0.077897 -0.031952
4.46629 1.11132 5.38833 0.005334 0.008254 -0.020968
7.43278 2.83784 10.43595 0.075810 -0.034553 0.043996
4.95430 -0.99015 12.17024 -0.002665 0.062435 -0.005528
10.03254 0.28017 6.73287 0.009254 -0.009170 0.009117
-0.07447 8.59608 3.67386 0.031459 -0.058837 0.069313
2.86349 5.41716 4.31530 0.000325 -0.019354 -0.032708
1.03600 7.53550 3.53738 -0.002794 0.021592 -0.005834
8.21994 7.74868 1.77586 -0.058568 0.041054 -0.012686
5.83743 1.60991 4.88979 -0.036605 0.001716 -0.017147
11.76503 12.62129 11.52286 0.031824 -0.047786 -0.000315
1.92740 7.99281 0.21853 -0.065087 0.083809 0.037730
4.73919 8.62561 4.15583 -0.012798 -0.005869 -0.057488
3.62160 7.36224 8.21693 0.025818 0.041971 0.005007
10.49549 8.99708 10.60404 -0.031494 -0.054565 -0.010610
14.29636 4.38130 5.35308 -0.008101 -0.023186 -0.021588
13.31922 2.85833 8.80789 0.000702 -0.029000 0.003763
10.61330 4.94889 6.13658 -0.021043 0.007958 -0.017033
11.87675 3.37821 2.34907 -0.010930 -0.004158 -0.043462
-0.02538 10.97802 9.92513 -0.008696 0.010184 -0.040271
11.18810 5.25748 11.05251 0.011035 -0.006386 -0.014820
12.11916 8.29207 6.80740 0.068541 -0.014807 0.016432
6.58885 9.68123 7.96023 0.057502 0.012838 0.046572
8.00436 6.73829 8.91871 -0.056237 -0.043911 0.015539
12.48360 -0.83874 2.94212 0.044161 0.016314 0.004747
8.07476 1.87163 2.96471 -0.037240 -0.043840 0.028459
-----------------------------------------------------------------------------------
total drift: -0.006621 -0.004973 0.002812
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.7933168433 eV
energy without entropy= -20.1974053851 energy(sigma->0) = -20.59467969
d Force =-0.1019968E+00[-0.916E-01,-0.112E+00] d Energy =-0.1022275E+00 0.231E-03
d Force = 0.2056518E+01[ 0.199E+01, 0.213E+01] d Ewald = 0.2058519E+01-0.200E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.501E-02 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 126.4633
eigenvalue spectrum of G is921.8581240.6234141.7734 47.0625 38.3735 38.3735 24.0438 11.8584 11.8584 11.1910
15.2717 15.2717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1525651E-01 (-0.7777465E+00)
number of electron 63.9999995 magnetization
augmentation part -0.5500678 magnetization
free energy = -0.207780580279E+02 energy without entropy= -0.201795088850E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.3039205E+00 (-0.9146244E-01)
number of electron 64.0000015 magnetization
augmentation part -0.5115440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0227
0.0227
free energy = -0.210819784856E+02 energy without entropy= -0.206458476573E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) : 0.3055354E+00 (-0.5202792E-01)
number of electron 63.9999993 magnetization
augmentation part -0.5785347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0731
0.1261 0.0201
free energy = -0.207764431345E+02 energy without entropy= -0.201905080481E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 571
total energy-change (2. order) :-0.3502337E-01 (-0.1367661E-01)
number of electron 63.9999996 magnetization
augmentation part -0.4684489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0769
0.1852 0.0200 0.0255
free energy = -0.208114665015E+02 energy without entropy= -0.202393463244E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) : 0.1621069E-01 (-0.9431320E-02)
number of electron 63.9999997 magnetization
augmentation part -0.5366484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1025
0.2967 0.0744 0.0202 0.0189
free energy = -0.207952558113E+02 energy without entropy= -0.201997709515E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 6) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2043618E-01 (-0.8580197E-02)
number of electron 63.9999994 magnetization
augmentation part -0.7276224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1402
0.5324 0.1042 0.0270 0.0203 0.0174
free energy = -0.208156919899E+02 energy without entropy= -0.201814072716E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2069967E-01 (-0.8888865E-02)
number of electron 63.9999995 magnetization
augmentation part -0.5078139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1359
0.5952 0.1118 0.0455 0.0249 0.0202 0.0176
free energy = -0.207949923188E+02 energy without entropy= -0.202245778241E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 8) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1005616E-01 (-0.5946144E-02)
number of electron 63.9999997 magnetization
augmentation part -0.5473598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1395
0.6710 0.1392 0.0838 0.0267 0.0203 0.0171 0.0185
free energy = -0.208050484828E+02 energy without entropy= -0.202018803481E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 9) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.1564501E-01 (-0.4147644E-02)
number of electron 63.9999996 magnetization
augmentation part -0.5458390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1440
0.6457 0.2227 0.1191 0.0825 0.0268 0.0204 0.0181 0.0171
free energy = -0.207894034688E+02 energy without entropy= -0.201921521727E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3363835E-02 (-0.7127843E-03)
number of electron 63.9999996 magnetization
augmentation part -0.5432283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1820
0.6202 0.6202 0.1406 0.0975 0.0774 0.0268 0.0203 0.0182 0.0171
free energy = -0.207927673037E+02 energy without entropy= -0.201957563298E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 11) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1071106E-03 (-0.4330884E-03)
number of electron 63.9999996 magnetization
augmentation part -0.5450771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2231
0.8355 0.8355 0.1817 0.1271 0.0925 0.0767 0.0268 0.0203 0.0182 0.0171
free energy = -0.207928744143E+02 energy without entropy= -0.201972503388E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3003079E-03 (-0.2296182E-03)
number of electron 63.9999996 magnetization
augmentation part -0.5514060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2815
1.1415 1.1415 0.3102 0.1446 0.1110 0.0885 0.0766 0.0268 0.0203 0.0182
0.0171
free energy = -0.207925741064E+02 energy without entropy= -0.201938815338E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9031234E-05 (-0.1467397E-03)
number of electron 63.9999996 magnetization
augmentation part -0.5499895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3115
1.6793 1.0309 0.3824 0.1696 0.1295 0.1006 0.0870 0.0764 0.0268 0.0203
0.0182 0.0171
free energy = -0.207925650751E+02 energy without entropy= -0.201937619784E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 14) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.3361331E-04 (-0.6740318E-04)
number of electron 63.9999996 magnetization
augmentation part -0.5507168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3115
1.8762 0.9784 0.3959 0.2049 0.1355 0.1181 0.0957 0.0856 0.0764 0.0268
0.0203 0.0182 0.0171
free energy = -0.207925314618E+02 energy without entropy= -0.201935929927E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 15) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.1973042E-04 (-0.4222985E-04)
number of electron 63.9999996 magnetization
augmentation part -0.5495316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3087
1.9484 0.9573 0.3384 0.3384 0.1491 0.1491 0.1083 0.0914 0.0822 0.0765
0.0268 0.0203 0.0171 0.0182
free energy = -0.207925117314E+02 energy without entropy= -0.201944354785E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 16) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1815771E-04 (-0.2767431E-04)
number of electron 63.9999996 magnetization
augmentation part -0.5493150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3332
2.0775 0.8654 0.5833 0.5833 0.1909 0.1478 0.1229 0.0268 0.0203 0.0171
0.0182 0.1005 0.0873 0.0763 0.0801
free energy = -0.207925298891E+02 energy without entropy= -0.201942583381E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1478477E-04 (-0.2603250E-04)
number of electron 63.9999996 magnetization
augmentation part -0.5498270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3502
2.1954 0.9397 0.9397 0.4878 0.2071 0.1548 0.0268 0.0203 0.0171 0.0182
0.1344 0.1210 0.0982 0.0873 0.0764 0.0789
free energy = -0.207925446739E+02 energy without entropy= -0.201940672971E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 18) ---------------------------------------
eigenvalue-minimisations : 587
total energy-change (2. order) : 0.2833579E-04 (-0.1454901E-04)
number of electron 63.9999996 magnetization
augmentation part -0.5500931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3534
2.2587 0.9913 0.9913 0.4766 0.2861 0.1917 0.1488 0.0268 0.0203 0.0171
0.0182 0.1284 0.1139 0.0967 0.0863 0.0762 0.0792
free energy = -0.207925163381E+02 energy without entropy= -0.201942294936E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 19) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2762726E-05 (-0.5762971E-05)
number of electron 63.9999996 magnetization
augmentation part -0.5500931 magnetization
free energy = -0.207925191008E+02 energy without entropy= -0.201940193532E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.7915 2 -74.0015 3 -73.9885 4 -96.2199 5 -95.6456
6 -96.0821 7 -96.0903 8 -96.3125 9 -95.7479 10 -78.8816
11 -40.8938 12 -40.5394 13 -41.0788 14 -40.5878 15 -40.2203
16 -40.5292 17 -40.6513 18 -40.6922 19 -40.7557 20 -40.6125
21 -40.6695 22 -40.6339 23 -40.5795 24 -40.6828 25 -40.4832
26 -40.3057 27 -40.6507 28 -40.3617 29 -40.1573
E-fermi : -4.7847 XC(G=0): -3.4276 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6306 2.00000
2 -16.2701 2.00000
3 -16.2634 2.00000
4 -16.2129 2.00000
5 -12.5713 2.00000
6 -12.4805 2.00000
7 -11.7266 2.00000
8 -11.7211 2.00000
9 -11.6499 2.00000
10 -11.5961 2.00000
11 -7.2238 2.00000
12 -7.0998 2.00000
13 -5.2867 2.00221
14 -5.2163 2.00929
15 -5.1499 2.02688
16 -5.0861 2.05464
17 -5.0495 2.06825
18 -5.0306 2.07091
19 -5.0286 2.07091
20 -5.0136 2.06872
21 -4.9390 1.96487
22 -4.9286 1.93317
23 -4.9196 1.90146
24 -4.8878 1.75707
25 -4.8792 1.70960
26 -4.8690 1.64853
27 -4.8585 1.58032
28 -4.8498 1.52045
29 -4.8231 1.31841
30 -4.8151 1.25423
31 -4.7993 1.12349
32 -4.7958 1.09376
33 -4.7862 1.01328
34 -4.7617 0.80727
35 -4.7583 0.77901
36 -4.7444 0.66671
37 -4.7243 0.51393
38 -4.7118 0.42676
39 -4.7005 0.35295
40 -4.6813 0.24173
41 -4.6745 0.20658
42 -4.6548 0.11836
43 -4.6511 0.10390
44 -4.6321 0.04014
45 -4.6181 0.00414
46 -4.6060 -0.02042
47 -4.5669 -0.06411
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6305 2.00000
2 -16.2701 2.00000
3 -16.2634 2.00000
4 -16.2129 2.00000
5 -12.5713 2.00000
6 -12.4805 2.00000
7 -11.7265 2.00000
8 -11.7211 2.00000
9 -11.6499 2.00000
10 -11.5961 2.00000
11 -7.2238 2.00000
12 -7.0997 2.00000
13 -5.2919 2.00196
14 -5.2267 2.00765
15 -5.1374 2.03172
16 -5.1070 2.04504
17 -5.0661 2.06302
18 -5.0477 2.06868
19 -5.0384 2.07036
20 -4.9578 2.01009
21 -4.9409 1.97009
22 -4.9211 1.90721
23 -4.9093 1.86015
24 -4.8961 1.79968
25 -4.8728 1.67180
26 -4.8605 1.59381
27 -4.8465 1.49652
28 -4.8260 1.34162
29 -4.8242 1.32771
30 -4.8066 1.18438
31 -4.7995 1.12493
32 -4.7871 1.02038
33 -4.7765 0.93101
34 -4.7637 0.82401
35 -4.7520 0.72779
36 -4.7432 0.65743
37 -4.7254 0.52232
38 -4.7210 0.49027
39 -4.7090 0.40793
40 -4.6961 0.32610
41 -4.6807 0.23824
42 -4.6670 0.17067
43 -4.6432 0.07540
44 -4.6255 0.02205
45 -4.6193 0.00680
46 -4.5974 -0.03430
47 -4.5866 -0.04816
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6305 2.00000
2 -16.2701 2.00000
3 -16.2634 2.00000
4 -16.2129 2.00000
5 -12.5713 2.00000
6 -12.4805 2.00000
7 -11.7266 2.00000
8 -11.7211 2.00000
9 -11.6500 2.00000
10 -11.5960 2.00000
11 -7.2238 2.00000
12 -7.0997 2.00000
13 -5.2732 2.00298
14 -5.1986 2.01269
15 -5.1724 2.01940
16 -5.1289 2.03526
17 -5.0802 2.05725
18 -5.0397 2.07018
19 -5.0087 2.06704
20 -4.9789 2.04371
21 -4.9413 1.97140
22 -4.9268 1.92703
23 -4.8990 1.81384
24 -4.8864 1.74948
25 -4.8764 1.69322
26 -4.8658 1.62809
27 -4.8479 1.50701
28 -4.8408 1.45469
29 -4.8277 1.35529
30 -4.8112 1.22261
31 -4.8011 1.13878
32 -4.7936 1.07539
33 -4.7772 0.93739
34 -4.7649 0.83387
35 -4.7442 0.66537
36 -4.7339 0.58534
37 -4.7267 0.53170
38 -4.7159 0.45440
39 -4.7070 0.39473
40 -4.6909 0.29501
41 -4.6743 0.20537
42 -4.6691 0.18037
43 -4.6443 0.07900
44 -4.6338 0.04511
45 -4.6221 0.01344
46 -4.6143 -0.00434
47 -4.5670 -0.06406
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6304 2.00000
2 -16.2701 2.00000
3 -16.2634 2.00000
4 -16.2128 2.00000
5 -12.5713 2.00000
6 -12.4805 2.00000
7 -11.7265 2.00000
8 -11.7211 2.00000
9 -11.6500 2.00000
10 -11.5961 2.00000
11 -7.2238 2.00000
12 -7.0997 2.00000
13 -5.2764 2.00278
14 -5.2190 2.00883
15 -5.1795 2.01735
16 -5.1182 2.03994
17 -5.0865 2.05448
18 -5.0335 2.07080
19 -5.0037 2.06479
20 -4.9855 2.05112
21 -4.9398 1.96724
22 -4.9220 1.91036
23 -4.8988 1.81306
24 -4.8722 1.66818
25 -4.8634 1.61244
26 -4.8477 1.50502
27 -4.8420 1.46390
28 -4.8245 1.32961
29 -4.8122 1.23106
30 -4.8035 1.15841
31 -4.7946 1.08412
32 -4.7866 1.01676
33 -4.7800 0.96094
34 -4.7731 0.90202
35 -4.7584 0.78032
36 -4.7425 0.65225
37 -4.7311 0.56453
38 -4.7221 0.49825
39 -4.7168 0.46070
40 -4.7027 0.36694
41 -4.6744 0.20597
42 -4.6713 0.19079
43 -4.6419 0.07086
44 -4.6366 0.05368
45 -4.6264 0.02440
46 -4.6039 -0.02415
47 -4.5768 -0.05750
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.922 16.719 0.000 0.000 -0.000 0.000 0.000 -0.000
16.719 20.079 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -7.339 0.003 0.001 -10.176 0.004 0.002
0.000 0.000 0.003 -7.340 -0.001 0.004 -10.178 -0.001
-0.000 -0.000 0.001 -0.001 -7.338 0.002 -0.001 -10.175
0.000 0.000 -10.176 0.004 0.002 -13.463 0.006 0.003
0.000 0.000 0.004 -10.178 -0.001 0.006 -13.465 -0.002
-0.000 -0.000 0.002 -0.001 -10.175 0.003 -0.002 -13.460
total augmentation occupancy for first ion, spin component: 1
2.706 -0.326 -0.014 -0.013 0.016 0.001 0.001 -0.002
-0.326 0.042 0.011 0.010 -0.010 -0.000 -0.000 0.000
-0.014 0.011 1.015 0.029 0.013 -0.002 -0.001 -0.000
-0.013 0.010 0.029 1.003 -0.008 -0.001 -0.001 0.001
0.016 -0.010 0.013 -0.008 1.025 -0.000 0.001 -0.001
0.001 -0.000 -0.002 -0.001 -0.000 0.000 0.000 0.000
0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000
-0.002 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -238.70136 -191.26609 -344.59321 -38.68316 -13.04539 2.77265
Hartree 330.47573 386.14771 258.73548 -26.16024 -10.78219 9.56246
E(xc) -193.37542 -193.25857 -193.37913 0.01070 -0.06336 -0.00451
Local -726.42295 -827.22676 -537.35987 69.44158 24.90134 -4.52738
n-local 173.33240 167.80567 164.15623 -2.14481 -0.35031 -3.65195
augment -34.75080 -33.49170 -32.49568 0.47367 0.11682 0.96624
Kinetic 669.02929 668.03117 665.57763 -3.12375 0.56867 -5.06204
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.9438137 -17.7892822 -13.8892744 -0.1860300 1.3455804 0.0554686
in kB -11.0845554 -13.1951781 -10.3023521 -0.1379875 0.9980826 0.0411437
external PRESSURE = -11.5273618 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.116E+02 0.332E+00 -.462E+01 -.117E+02 -.890E-01 0.480E+01 0.148E+00 -.262E+00 -.207E+00 -.120E-01 -.731E-02 0.380E-02
0.962E+01 -.261E+01 -.513E+01 -.973E+01 0.271E+01 0.494E+01 0.117E+00 -.882E-01 0.262E+00 -.981E-02 0.128E-02 -.166E-02
-.274E+02 -.831E+01 -.156E+00 0.274E+02 0.859E+01 0.617E-01 0.626E-01 -.267E+00 0.799E-01 0.998E-02 0.273E-03 0.669E-02
0.186E+01 0.583E+01 0.361E+01 -.207E+01 -.582E+01 -.340E+01 0.209E+00 0.558E-01 -.246E+00 -.346E-02 -.423E-02 -.584E-02
0.651E+01 0.161E+02 -.803E+01 -.937E+01 -.176E+02 0.973E+01 0.281E+01 0.145E+01 -.169E+01 0.289E-02 -.212E-02 0.184E-02
-.662E+01 -.151E+01 -.498E+01 0.663E+01 0.154E+01 0.478E+01 0.503E-01 -.645E-01 0.256E+00 0.608E-02 -.540E-03 -.727E-02
-.670E+01 0.403E+01 0.348E+01 0.680E+01 -.435E+01 -.344E+01 -.128E+00 0.390E+00 -.584E-01 -.183E-03 0.718E-03 -.331E-02
0.357E-01 0.424E+01 -.332E+00 0.147E-02 -.426E+01 0.333E+00 -.263E-01 0.270E-01 -.138E-01 0.561E-02 -.208E-03 0.339E-02
0.293E+02 -.171E+02 0.687E+01 -.317E+02 0.192E+02 -.630E+01 0.240E+01 -.209E+01 -.502E+00 -.912E-02 0.879E-02 0.508E-03
0.252E+01 0.512E+01 0.338E+01 -.225E+01 -.475E+01 -.304E+01 -.277E+00 -.394E+00 -.364E+00 -.273E-02 0.135E-02 0.225E-02
-.748E+01 0.774E+01 0.466E+01 0.977E+01 -.992E+01 -.490E+01 -.221E+01 0.212E+01 0.226E+00 -.421E-02 0.442E-02 -.352E-03
-.291E+01 -.126E+01 0.186E+01 0.287E+01 0.127E+01 -.185E+01 -.206E-01 0.271E-01 -.194E-01 0.715E-03 0.484E-03 0.287E-03
-.191E+02 -.266E+01 0.630E+01 0.217E+02 0.367E+01 -.729E+01 -.259E+01 -.986E+00 0.953E+00 0.347E-02 0.421E-03 0.285E-03
0.111E+01 0.537E+00 -.114E+01 -.105E+01 -.589E+00 0.118E+01 -.213E-01 0.450E-02 -.202E-01 0.464E-03 -.163E-02 -.371E-02
-.163E+01 -.164E+01 0.187E+01 0.157E+01 0.170E+01 -.188E+01 0.170E-02 0.303E-01 0.539E-01 -.141E-02 0.126E-02 -.911E-03
-.407E+01 -.472E+01 0.967E+00 0.408E+01 0.461E+01 -.987E+00 -.170E-01 0.102E+00 -.322E-01 0.121E-02 0.495E-03 -.166E-03
-.221E+01 -.164E+01 -.350E+01 0.223E+01 0.167E+01 0.347E+01 0.508E-02 0.608E-02 0.361E-01 0.167E-03 0.681E-03 0.848E-03
0.152E+01 -.876E+00 -.189E+01 -.153E+01 0.787E+00 0.188E+01 -.240E-01 0.236E-01 -.564E-02 0.105E-02 0.159E-02 -.137E-02
0.589E+01 0.686E+00 0.278E+00 -.586E+01 -.734E+00 -.265E+00 -.178E-01 0.182E-01 -.232E-01 -.286E-02 -.411E-03 0.164E-02
0.268E+01 0.750E+00 -.202E+01 -.268E+01 -.742E+00 0.199E+01 -.528E-02 -.239E-01 0.114E-01 -.188E-02 -.262E-02 0.238E-03
-.116E+01 -.625E+00 0.370E+00 0.114E+01 0.662E+00 -.392E+00 -.763E-02 -.394E-01 0.428E-02 -.629E-03 -.339E-03 0.175E-02
0.142E+01 -.946E-01 0.112E+01 -.145E+01 0.764E-01 -.116E+01 0.111E-01 0.231E-02 -.778E-02 0.116E-03 -.114E-03 0.758E-03
0.120E+01 -.118E+01 -.272E+01 -.124E+01 0.117E+01 0.267E+01 0.330E-01 0.349E-01 0.194E-01 -.230E-02 0.386E-03 -.122E-02
0.225E+01 0.190E+00 -.218E+01 -.221E+01 -.161E+00 0.215E+01 -.278E-01 -.297E-01 0.694E-02 0.135E-03 -.160E-04 -.248E-02
0.444E+01 -.319E+00 0.661E+00 -.437E+01 0.264E+00 -.598E+00 0.141E-01 0.392E-01 -.451E-01 -.128E-02 0.161E-02 0.845E-04
-.161E+01 0.187E+00 -.145E+01 0.165E+01 -.265E+00 0.148E+01 0.775E-02 0.827E-01 0.142E-01 0.298E-02 0.807E-03 -.201E-03
-.151E+01 -.185E+01 -.255E+01 0.148E+01 0.185E+01 0.253E+01 -.237E-01 -.461E-01 0.322E-01 0.130E-02 -.399E-03 -.122E-02
0.437E+01 -.876E+00 0.325E+01 -.436E+01 0.935E+00 -.327E+01 0.255E-01 -.324E-01 0.258E-01 0.331E-06 -.183E-02 0.160E-02
-.423E+01 0.148E+01 0.325E+01 0.424E+01 -.148E+01 -.322E+01 -.389E-01 -.425E-01 0.623E-02 -.159E-03 -.102E-02 0.167E-02
-----------------------------------------------------------------------------------------------
-.461E+00 -.722E-01 0.124E+01 -.355E-14 0.109E-13 0.266E-14 0.460E+00 0.548E-01 -.125E+01 -.159E-01 0.178E-02 -.209E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.39140 12.43679 6.04181 0.006063 -0.024969 -0.025767
14.47058 6.91442 9.50904 0.005311 0.018289 0.071683
6.81559 5.42757 5.10050 -0.006926 0.014896 -0.007665
1.95369 3.38553 11.73830 -0.003852 0.054807 -0.042490
4.45426 1.10239 5.39051 -0.052186 -0.027571 0.009420
7.43610 2.85715 10.42973 0.072045 -0.025398 0.040171
4.93831 -0.98022 12.15233 -0.021544 0.072549 -0.017559
10.04171 0.28717 6.71944 0.017040 0.007834 -0.008956
-0.06949 8.59661 3.67464 -0.037454 0.016358 0.069334
2.84543 5.42642 4.32507 -0.009385 -0.014942 -0.024913
1.03400 7.53906 3.54607 0.076330 -0.056977 -0.008551
8.22049 7.74434 1.78109 -0.055457 0.036481 -0.009233
5.82015 1.60731 4.89496 0.005873 0.019800 -0.037238
11.78032 12.62054 11.54510 0.037044 -0.048420 0.020109
1.92409 7.98796 0.22317 -0.062104 0.093058 0.044312
4.73719 8.63416 4.16233 -0.013118 -0.002801 -0.052626
3.62973 7.34995 8.22219 0.028937 0.042345 0.003960
10.49027 8.98828 10.59943 -0.034062 -0.063093 -0.011103
14.30715 4.36926 5.38006 0.002877 -0.029841 -0.008020
13.31215 2.87314 8.77321 0.000411 -0.017974 -0.014440
10.60777 4.93919 6.14180 -0.027989 -0.002632 -0.015502
11.87341 3.35710 2.35201 -0.016247 -0.015381 -0.046477
-0.01471 10.98344 9.93741 -0.005993 0.019024 -0.031255
11.19206 5.25947 11.04402 0.013603 -0.000367 -0.022958
12.13557 8.29825 6.80238 0.076685 -0.013456 0.018014
6.57909 9.68551 7.96727 0.051577 0.005780 0.052422
8.00036 6.75394 8.91697 -0.056597 -0.039525 0.017469
12.48537 -0.83152 2.94265 0.037732 0.025314 0.001797
8.08734 1.87568 2.96347 -0.028612 -0.043188 0.036061
-----------------------------------------------------------------------------------
total drift: -0.016853 -0.015684 -0.003731
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -20.7925191008 eV
energy without entropy= -20.1940193532 energy(sigma->0) = -20.59301918
d Force =-0.7391788E-03[ 0.201E-02,-0.349E-02] d Energy =-0.7977424E-03 0.586E-04
d Force =-0.6293649E+00[-0.660E+00,-0.599E+00] d Ewald =-0.6293506E+00-0.143E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.540E-02 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 122.5927
eigenvalue spectrum of G is918.4611247.7992176.4774 61.0785 42.2412 42.2412 21.5835 21.5835 21.8407 4.3042
9.5979 13.2485 13.2485
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.133 1.587 0.000 2.719
2 1.140 1.566 0.000 2.705
3 1.140 1.566 0.000 2.706
4 0.956 0.456 0.000 1.412
5 0.924 0.548 0.026 1.498
6 0.951 0.461 0.000 1.412
7 0.951 0.461 0.000 1.412
8 0.961 0.439 0.000 1.400
9 0.932 0.527 0.026 1.486
10 1.323 2.528 0.000 3.851
11 0.143 0.001 0.000 0.144
12 0.097 0.000 0.000 0.097
13 0.145 0.001 0.000 0.145
14 0.096 0.000 0.000 0.096
15 0.099 0.000 0.000 0.099
16 0.096 0.000 0.000 0.096
17 0.096 0.000 0.000 0.096
18 0.095 0.000 0.000 0.095
19 0.094 0.000 0.000 0.094
20 0.096 0.000 0.000 0.096
21 0.095 0.000 0.000 0.095
22 0.096 0.000 0.000 0.096
23 0.097 0.000 0.000 0.097
24 0.095 0.000 0.000 0.095
25 0.097 0.000 0.000 0.097
26 0.099 0.000 0.000 0.099
27 0.095 0.000 0.000 0.095
28 0.099 0.000 0.000 0.099
29 0.101 0.000 0.000 0.101
--------------------------------------------------
tot 12.34 10.14 0.05 22.54
total amount of memory used by VASP MPI-rank0 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1922.013
User time (sec): 1859.994
System time (sec): 62.020
Elapsed time (sec): 1922.244
Maximum memory used (kb): 1255804.
Average memory used (kb): N/A
Minor page faults: 7077812
Major page faults: 0
Voluntary context switches: 19311