./neb1_max2_image01_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 2024.09.26 23:59:55
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
IBRION = -1
NSW = 0
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 = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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 = 0.0000 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
--------------------------------------------------------------------------------------------------------
Static calculation
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 -1588.22614312
entropy T*S EENTRO = -0.19623088
eigenvalues EBANDS = -518.11557063
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 = 1635.69585389 -1535.50660834
entropy T*S EENTRO = -0.04357726
eigenvalues EBANDS = -539.45852243
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.82360258 eV
energy without entropy = -45.78002532 energy(sigma->0) = -45.80907683
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = 1637.70580467 -1537.51472097
entropy T*S EENTRO = -0.11135574
eigenvalues EBANDS = -539.78406514
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.88667264 eV
energy without entropy = -44.77531690 energy(sigma->0) = -44.84955406
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = -1296.83214872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.74449455
PAW double counting = 1681.23986492 -1581.08038383
entropy T*S EENTRO = 0.08287795
eigenvalues EBANDS = -528.96571122
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 = -1295.66041110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.70163251
PAW double counting = 1691.99561139 -1591.81543829
entropy T*S EENTRO = -0.15526962
eigenvalues EBANDS = -527.93255430
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.23060627 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 = -1299.27351905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.77238405
PAW double counting = 1722.23814270 -1622.09800476
entropy T*S EENTRO = 0.01127608
eigenvalues EBANDS = -524.30134699
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.01524482 eV
energy without entropy = -40.02652090 energy(sigma->0) = -40.01900351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.9844286E+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 = 1736.17547604 -1636.04902900
entropy T*S EENTRO = 0.08212311
eigenvalues EBANDS = -523.44238872
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 = -1296.74050855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.48418002
PAW double counting = 1716.93583732 -1616.79127301
entropy T*S EENTRO = -0.08921063
eigenvalues EBANDS = -525.84622527
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.41137696 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 = 1725.38357678 -1625.22708579
entropy T*S EENTRO = -0.14069419
eigenvalues EBANDS = -526.12020742
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.55752068 eV
energy without entropy = -39.41682649 energy(sigma->0) = -39.51062262
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = -1295.74355982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.25352860
PAW double counting = 1717.36462754 -1617.20708675
entropy T*S EENTRO = -0.09616614
eigenvalues EBANDS = -526.91648751
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.70932093 eV
energy without entropy = -39.61315479 energy(sigma->0) = -39.67726555
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = -1296.37483264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.27352716
PAW double counting = 1719.58933676 -1619.43711613
entropy T*S EENTRO = -0.12087109
eigenvalues EBANDS = -525.93108433
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.36521712 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 (-0.8565733E-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 = -1295.91103513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.23908341
PAW double counting = 1713.11232832 -1612.95547412
entropy T*S EENTRO = -0.23139502
eigenvalues EBANDS = -526.53759050
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.64825988 eV
energy without entropy = -39.41686487 energy(sigma->0) = -39.57112821
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = -1294.63009136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.07502837
PAW double counting = 1713.20902733 -1613.03319524
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 = -1294.78375414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.98594789
PAW double counting = 1715.71176061 -1615.53919601
entropy T*S EENTRO = -0.18275710
eigenvalues EBANDS = -527.08117822
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.25335382 eV
energy without entropy = -39.07059672 energy(sigma->0) = -39.19243479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1060624E+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 = -1295.43779716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.97276222
PAW double counting = 1715.01094617 -1614.84466280
entropy T*S EENTRO = -0.23120190
eigenvalues EBANDS = -526.25316116
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) :-0.2203340E-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 = -1295.11711142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.92947128
PAW double counting = 1710.29816379 -1610.13075157
entropy T*S EENTRO = -0.29118399
eigenvalues EBANDS = -526.49373611
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16932487 eV
energy without entropy = -38.87814088 energy(sigma->0) = -39.07226354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.4949528E-01 (-0.1006585E-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 = -1295.27034566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.93034923
PAW double counting = 1708.31085373 -1608.14355477
entropy T*S EENTRO = -0.29836977
eigenvalues EBANDS = -526.38357606
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.21882015 eV
energy without entropy = -38.92045038 energy(sigma->0) = -39.11936356
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = -1295.17906064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.94055166
PAW double counting = 1708.01213254 -1607.84299593
entropy T*S EENTRO = -0.30461314
eigenvalues EBANDS = -526.43058196
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16874432 eV
energy without entropy = -38.86413118 energy(sigma->0) = -39.06720660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9343690E-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 = 1710.48547119 -1610.31232495
entropy T*S EENTRO = -0.28728671
eigenvalues EBANDS = -526.13014711
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07530741 eV
energy without entropy = -38.78802070 energy(sigma->0) = -38.97954518
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = -1295.36469190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.91565944
PAW double counting = 1713.23010117 -1613.05593213
entropy T*S EENTRO = -0.19923270
eigenvalues EBANDS = -526.37931821
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 (-0.4149199E-01)
number of electron 63.9999947 magnetization
augmentation part -0.6190185 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 = -1295.90014999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.96930992
PAW double counting = 1712.18635000 -1612.02153561
entropy T*S EENTRO = -0.31983947
eigenvalues EBANDS = -525.63374398
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.08378599 eV
energy without entropy = -38.76394652 energy(sigma->0) = -38.97717283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1163477E+00 (-0.2202992E-01)
number of electron 63.9999943 magnetization
augmentation part -0.4269932 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 = -1294.79932471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.87464070
PAW double counting = 1707.23890711 -1607.06870353
entropy T*S EENTRO = -0.25442127
eigenvalues EBANDS = -526.82705511
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.20013367 eV
energy without entropy = -38.94571240 energy(sigma->0) = -39.11532658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 542
total energy-change (2. order) : 0.7360768E-01 (-0.2121439E-01)
number of electron 63.9999955 magnetization
augmentation part -0.6497009 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 = -1295.56787858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.90208535
PAW double counting = 1708.50710952 -1608.34447502
entropy T*S EENTRO = -0.32441970
eigenvalues EBANDS = -525.93477071
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12652599 eV
energy without entropy = -38.80210629 energy(sigma->0) = -39.01838609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2127562E-01 (-0.2482776E-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 = -1295.47068580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.88957012
PAW double counting = 1710.32156427 -1610.15412089
entropy T*S EENTRO = -0.29963534
eigenvalues EBANDS = -526.02776589
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.10525037 eV
energy without entropy = -38.80561503 energy(sigma->0) = -39.00537192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1073259E-01 (-0.3121476E-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 = -1295.02238410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84390115
PAW double counting = 1708.96528747 -1608.79403501
entropy T*S EENTRO = -0.29466353
eigenvalues EBANDS = -526.44991209
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11598296 eV
energy without entropy = -38.82131943 energy(sigma->0) = -39.01776179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.1887417E-02 (-0.3513496E-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 = -1295.14407833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83754599
PAW double counting = 1708.69475927 -1608.52402494
entropy T*S EENTRO = -0.32228360
eigenvalues EBANDS = -526.29561192
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11787038 eV
energy without entropy = -38.79558678 energy(sigma->0) = -39.01044252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2463988E-02 (-0.4249359E-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 = -1295.05271805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83609832
PAW double counting = 1709.83667119 -1609.66394274
entropy T*S EENTRO = -0.29862023
eigenvalues EBANDS = -526.41364601
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12033437 eV
energy without entropy = -38.82171414 energy(sigma->0) = -39.02079429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 523
total energy-change (2. order) : 0.3642800E-03 (-0.7195315E-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 = -1295.21757858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84132215
PAW double counting = 1710.48253420 -1610.31198101
entropy T*S EENTRO = -0.30813496
eigenvalues EBANDS = -526.24195503
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 (-0.1934644E-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 = -1295.15085734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83892098
PAW double counting = 1710.56812649 -1610.39725126
entropy T*S EENTRO = -0.30974854
eigenvalues EBANDS = -526.30227495
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 (-0.2345081E-03)
number of electron 63.9999942 magnetization
augmentation part -0.5417034 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 = -1295.04102529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83147532
PAW double counting = 1710.33484301 -1610.16265578
entropy T*S EENTRO = -0.30871044
eigenvalues EBANDS = -526.40844659
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) :-0.4404059E-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 = -1295.05233033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.82987876
PAW double counting = 1710.40688769 -1610.23463638
entropy T*S EENTRO = -0.31062287
eigenvalues EBANDS = -526.39413705
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) :-0.1589136E-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 ) = 0.45308E-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 = -1295.09328859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83132180
PAW double counting = 1710.46057302 -1610.28872195
entropy T*S EENTRO = -0.31462559
eigenvalues EBANDS = -526.35037779
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) : 0.5625508E-04 (-0.4838810E-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 = -1295.08260317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83133935
PAW double counting = 1710.49287599 -1610.32070475
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) :-0.8448999E-04 (-0.2565834E-05)
number of electron 63.9999942 magnetization
augmentation part -0.5559568 magnetization
Broyden mixing:
rms(total) = 0.23534E-02 rms(broyden)= 0.23392E-02
rms(prec ) = 0.32376E-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 = 1710.48596035 -1610.31367153
entropy T*S EENTRO = -0.31245771
eigenvalues EBANDS = -526.35798993
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11932418 eV
energy without entropy = -38.80686648 energy(sigma->0) = -39.01517161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3375873E-04 (-0.1681692E-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 = -1295.09670679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83204371
PAW double counting = 1710.46637227 -1610.29410841
entropy T*S EENTRO = -0.31219272
eigenvalues EBANDS = -526.35058915
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) :-0.3083619E-04 (-0.4645832E-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 = 1710.42980618 -1610.25743725
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) : 0.2437685E-04 (-0.3559122E-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 = 1710.38724392 -1610.21488558
entropy T*S EENTRO = -0.31213268
eigenvalues EBANDS = -526.35820016
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) :-0.2359576E-04 (-0.3067521E-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 = -1295.09032696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83176620
PAW double counting = 1710.35802231 -1610.18571289
entropy T*S EENTRO = -0.31261517
eigenvalues EBANDS = -526.35634463
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) : 0.2685517E-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 = 1710.36402179 -1610.19172511
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 -24.5697987 -26.4874965 4.2677686 7.5847529 0.8572659
in kB -19.7743126 -18.2246178 -19.6470678 3.1656121 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 0.415E-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 = -39.1193853115 eV
energy without entropy= -38.8068361176 energy(sigma->0) = -39.01520225
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.123 1.594 0.001 2.718
2 1.137 1.567 0.000 2.705
3 1.141 1.559 0.000 2.700
4 0.959 0.423 0.001 1.383
5 0.947 0.446 0.011 1.404
6 0.948 0.469 0.001 1.417
7 0.939 0.445 0.004 1.389
8 0.923 0.663 0.060 1.646
9 0.935 0.472 0.011 1.418
10 1.324 2.523 0.000 3.848
11 0.114 0.000 0.000 0.115
12 0.097 0.000 0.000 0.097
13 0.116 0.000 0.000 0.116
14 0.094 0.000 0.000 0.094
15 0.101 0.000 0.000 0.101
16 0.098 0.000 0.000 0.098
17 0.098 0.000 0.000 0.098
18 0.094 0.000 0.000 0.094
19 0.096 0.000 0.000 0.096
20 0.190 0.001 0.000 0.192
21 0.092 0.000 0.000 0.092
22 0.092 0.000 0.000 0.092
23 0.094 0.000 0.000 0.094
24 0.100 0.000 0.000 0.100
25 0.088 0.000 0.000 0.088
26 0.093 0.000 0.000 0.093
27 0.088 0.000 0.000 0.088
28 0.097 0.000 0.000 0.097
29 0.093 0.000 0.000 0.093
--------------------------------------------------
tot 12.31 10.17 0.09 22.57
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): 44.127
User time (sec): 42.000
System time (sec): 2.126
Elapsed time (sec): 44.242
Maximum memory used (kb): 1247872.
Average memory used (kb): N/A
Minor page faults: 235587
Major page faults: 0
Voluntary context switches: 552