./transitionstate1 OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 00:00:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
NFREE = 15
IBRION = 1
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.251 0.488 0.523- 4 1.74 5 1.76 6 1.76
2 0.781 0.466 0.547- 8 1.74 9 1.75 7 1.75
3 0.629 0.424 0.414- 28 1.02 29 1.02 7 1.71
4 0.319 0.603 0.544- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.135 0.499 0.499- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.296 0.353 0.528- 18 1.49 16 1.49 17 1.49 1 1.76
7 0.742 0.449 0.411- 21 1.50 20 1.50 3 1.71 2 1.75
8 0.884 0.527 0.574- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.717 0.415 0.658- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.392 0.623 0.441- 19 0.97 4 1.67
11 0.261 0.703 0.557- 4 1.49
12 0.379 0.584 0.641- 4 1.49
13 0.111 0.620 0.497- 5 1.49
14 0.084 0.442 0.590- 5 1.49
15 0.111 0.446 0.391- 5 1.49
16 0.358 0.333 0.433- 6 1.49
17 0.220 0.273 0.520- 6 1.49
18 0.345 0.336 0.635- 6 1.49
19 0.369 0.645 0.368- 10 0.97
20 0.767 0.552 0.348- 7 1.50
21 0.783 0.349 0.357- 7 1.50
22 0.929 0.550 0.465- 8 1.50
23 0.943 0.452 0.642- 8 1.50
24 0.876 0.635 0.637- 8 1.50
25 0.633 0.481 0.676- 9 1.49
26 0.773 0.426 0.760- 9 1.50
27 0.692 0.296 0.643- 9 1.49
28 0.604 0.352 0.382- 3 1.02
29 0.581 0.483 0.424- 3 1.02
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)
0.250578430 0.488410560 0.523410650
0.781184750 0.466013140 0.547298600
0.629183390 0.423504280 0.414257900
0.319236000 0.603288440 0.544023680
0.135393890 0.498956210 0.499377240
0.295579080 0.353221550 0.528477830
0.741657860 0.448599530 0.410979350
0.884335410 0.527248290 0.574482460
0.716677580 0.415474740 0.657788710
0.392234410 0.622944080 0.440826340
0.260759810 0.702880300 0.557022600
0.378506330 0.584154470 0.641487340
0.111149180 0.619521440 0.496700340
0.084239410 0.441682000 0.589545010
0.111056300 0.446334640 0.390648230
0.357814580 0.332708400 0.433431750
0.219570670 0.273122660 0.520489960
0.345190320 0.335506430 0.634872520
0.369176720 0.644500420 0.368330720
0.766561540 0.551558850 0.347881520
0.782817930 0.348988900 0.356505170
0.929068340 0.549943720 0.465389220
0.942770560 0.451693190 0.641511490
0.875547870 0.634747830 0.636733460
0.633324380 0.481029940 0.676137760
0.773287800 0.426358560 0.760126210
0.692381550 0.295637410 0.642771750
0.604014710 0.351945500 0.381915170
0.581135140 0.482992840 0.423997590
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 15 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
quasi-Newton-method for relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 15
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.25057843 0.48841056 0.52341065
0.78118475 0.46601314 0.54729860
0.62918339 0.42350428 0.41425790
0.31923600 0.60328844 0.54402368
0.13539389 0.49895621 0.49937724
0.29557908 0.35322155 0.52847783
0.74165786 0.44859953 0.41097935
0.88433541 0.52724829 0.57448246
0.71667758 0.41547474 0.65778871
0.39223441 0.62294408 0.44082634
0.26075981 0.70288030 0.55702260
0.37850633 0.58415447 0.64148734
0.11114918 0.61952144 0.49670034
0.08423941 0.44168200 0.58954501
0.11105630 0.44633464 0.39064823
0.35781458 0.33270840 0.43343175
0.21957067 0.27312266 0.52048996
0.34519032 0.33550643 0.63487252
0.36917672 0.64450042 0.36833072
0.76656154 0.55155885 0.34788152
0.78281793 0.34898890 0.35650517
0.92906834 0.54994372 0.46538922
0.94277056 0.45169319 0.64151149
0.87554787 0.63474783 0.63673346
0.63332438 0.48102994 0.67613776
0.77328780 0.42635856 0.76012621
0.69238155 0.29563741 0.64277175
0.60401471 0.35194550 0.38191517
0.58113514 0.48299284 0.42399759
position of ions in cartesian coordinates (Angst):
3.75867645 5.86092672 6.28092780
11.71777125 5.59215768 6.56758320
9.43775085 5.08205136 4.97109480
4.78854000 7.23946128 6.52828416
2.03090835 5.98747452 5.99252688
4.43368620 4.23865860 6.34173396
11.12486790 5.38319436 4.93175220
13.26503115 6.32697948 6.89378952
10.75016370 4.98569688 7.89346452
5.88351615 7.47532896 5.28991608
3.91139715 8.43456360 6.68427120
5.67759495 7.00985364 7.69784808
1.66723770 7.43425728 5.96040408
1.26359115 5.30018400 7.07454012
1.66584450 5.35601568 4.68777876
5.36721870 3.99250080 5.20118100
3.29356005 3.27747192 6.24587952
5.17785480 4.02607716 7.61847024
5.53765080 7.73400504 4.41996864
11.49842310 6.61870620 4.17457824
11.74226895 4.18786680 4.27806204
13.93602510 6.59932464 5.58467064
14.14155840 5.42031828 7.69813788
13.13321805 7.61697396 7.64080152
9.49986570 5.77235928 8.11365312
11.59931700 5.11630272 9.12151452
10.38572325 3.54764892 7.71326100
9.06022065 4.22334600 4.58298204
8.71702710 5.79591408 5.08797108
--------------------------------------------------------------------------------------------------------
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 411360. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3193. 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 2442
Maximum index for augmentation-charges 4339 (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 : 424
total energy-change (2. order) : 0.4129112E+03 (-0.1581768E+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 = 1679.89725526
-Hartree energ DENC = -3193.65793753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56260514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00303244
eigenvalues EBANDS = -333.55302971
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.91124228 eV
energy without entropy = 412.91427472 energy(sigma->0) = 412.91225309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4228953E+03 (-0.4055414E+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 = 1679.89725526
-Hartree energ DENC = -3193.65793753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56260514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01402373
eigenvalues EBANDS = -756.46534590
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.98401775 eV
energy without entropy = -9.99804148 energy(sigma->0) = -9.98869233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1303069E+03 (-0.1295931E+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 = 1679.89725526
-Hartree energ DENC = -3193.65793753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56260514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01198399
eigenvalues EBANDS = -886.77015737
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.29086895 eV
energy without entropy = -140.30285295 energy(sigma->0) = -140.29486362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8613363E+01 (-0.8594335E+01)
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 = 1679.89725526
-Hartree energ DENC = -3193.65793753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56260514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01616538
eigenvalues EBANDS = -895.38770162
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.90423181 eV
energy without entropy = -148.92039719 energy(sigma->0) = -148.90962027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2337697E+00 (-0.2336624E+00)
number of electron 64.0000066 magnetization
augmentation part 1.0311577 magnetization
Broyden mixing:
rms(total) = 0.24778E+01 rms(broyden)= 0.24766E+01
rms(prec ) = 0.27923E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3193.65793753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56260514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01642921
eigenvalues EBANDS = -895.62173511
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.13800147 eV
energy without entropy = -149.15443069 energy(sigma->0) = -149.14347788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1243886E+02 (-0.3773090E+01)
number of electron 64.0000060 magnetization
augmentation part 0.5856137 magnetization
Broyden mixing:
rms(total) = 0.13097E+01 rms(broyden)= 0.13095E+01
rms(prec ) = 0.14018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
1.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3307.63265176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.40426941
PAW double counting = 3163.00176668 -3064.30296620
entropy T*S EENTRO = 0.02518466
eigenvalues EBANDS = -775.73799144
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.69914195 eV
energy without entropy = -136.72432661 energy(sigma->0) = -136.70753684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1423544E+01 (-0.4945126E+00)
number of electron 64.0000060 magnetization
augmentation part 0.4592367 magnetization
Broyden mixing:
rms(total) = 0.60357E+00 rms(broyden)= 0.60336E+00
rms(prec ) = 0.66599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
1.3243 1.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3352.02019721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.14261612
PAW double counting = 5302.37739446 -5204.15955516
entropy T*S EENTRO = 0.02240818
eigenvalues EBANDS = -733.18151153
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.27559844 eV
energy without entropy = -135.29800663 energy(sigma->0) = -135.28306784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.6318430E+00 (-0.9144305E-01)
number of electron 64.0000059 magnetization
augmentation part 0.4905744 magnetization
Broyden mixing:
rms(total) = 0.20971E+00 rms(broyden)= 0.20969E+00
rms(prec ) = 0.25031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
2.2293 1.1193 1.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3372.26216458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.96063612
PAW double counting = 6183.51855666 -6085.49204634
entropy T*S EENTRO = 0.01890362
eigenvalues EBANDS = -713.93088762
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.64375545 eV
energy without entropy = -134.66265907 energy(sigma->0) = -134.65005665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1581815E+00 (-0.2948030E-01)
number of electron 64.0000058 magnetization
augmentation part 0.4964161 magnetization
Broyden mixing:
rms(total) = 0.59081E-01 rms(broyden)= 0.59033E-01
rms(prec ) = 0.94117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
2.2094 1.1705 1.1705 1.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3394.14578261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.48258868
PAW double counting = 6643.99563136 -6546.10648762
entropy T*S EENTRO = 0.01620692
eigenvalues EBANDS = -693.27097733
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48557390 eV
energy without entropy = -134.50178082 energy(sigma->0) = -134.49097620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.2019775E-01 (-0.5739084E-02)
number of electron 64.0000058 magnetization
augmentation part 0.4898288 magnetization
Broyden mixing:
rms(total) = 0.39352E-01 rms(broyden)= 0.39335E-01
rms(prec ) = 0.65953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
2.0575 2.0575 0.9644 1.1787 1.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3401.92201921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.78482337
PAW double counting = 6640.54034181 -6542.64308884
entropy T*S EENTRO = 0.01433150
eigenvalues EBANDS = -685.78301147
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.46537614 eV
energy without entropy = -134.47970764 energy(sigma->0) = -134.47015331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.7379269E-02 (-0.1014157E-02)
number of electron 64.0000058 magnetization
augmentation part 0.4895063 magnetization
Broyden mixing:
rms(total) = 0.18348E-01 rms(broyden)= 0.18345E-01
rms(prec ) = 0.41982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.3986 2.3986 1.0410 1.0410 1.1369 1.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3406.95353332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.91505048
PAW double counting = 6599.95591740 -6502.02489361
entropy T*S EENTRO = 0.01449249
eigenvalues EBANDS = -680.90827701
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.45799687 eV
energy without entropy = -134.47248936 energy(sigma->0) = -134.46282770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3510785E-02 (-0.6930444E-03)
number of electron 64.0000058 magnetization
augmentation part 0.4898500 magnetization
Broyden mixing:
rms(total) = 0.12060E-01 rms(broyden)= 0.12058E-01
rms(prec ) = 0.27571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6004
3.0270 2.5020 0.9227 1.1820 1.1820 1.1935 1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3412.78204161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.10467324
PAW double counting = 6590.99406067 -6493.04965728
entropy T*S EENTRO = 0.01459729
eigenvalues EBANDS = -675.27936508
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.45448609 eV
energy without entropy = -134.46908338 energy(sigma->0) = -134.45935185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2946924E-02 (-0.3051952E-03)
number of electron 64.0000058 magnetization
augmentation part 0.4899517 magnetization
Broyden mixing:
rms(total) = 0.86005E-02 rms(broyden)= 0.85989E-02
rms(prec ) = 0.17392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
4.0879 2.3658 2.3658 1.1320 1.1320 0.9661 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3416.55175714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16153997
PAW double counting = 6567.02356173 -6469.06505266
entropy T*S EENTRO = 0.01419502
eigenvalues EBANDS = -671.58316663
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.45743301 eV
energy without entropy = -134.47162803 energy(sigma->0) = -134.46216469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8072649E-02 (-0.2724239E-03)
number of electron 64.0000058 magnetization
augmentation part 0.4902218 magnetization
Broyden mixing:
rms(total) = 0.48611E-02 rms(broyden)= 0.48596E-02
rms(prec ) = 0.82601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8304
4.8516 2.6403 2.3286 1.1528 1.1528 1.2134 1.2134 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3419.83915999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20826548
PAW double counting = 6571.49857107 -6473.53892247
entropy T*S EENTRO = 0.01387207
eigenvalues EBANDS = -668.35137852
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.46550566 eV
energy without entropy = -134.47937773 energy(sigma->0) = -134.47012969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4981483E-02 (-0.7212388E-04)
number of electron 64.0000058 magnetization
augmentation part 0.4911654 magnetization
Broyden mixing:
rms(total) = 0.42397E-02 rms(broyden)= 0.42384E-02
rms(prec ) = 0.62897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8678
5.5616 2.7242 2.2275 1.8320 1.1381 1.1381 1.2237 1.0078 1.0078 0.8174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.22336484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19156719
PAW double counting = 6568.91660375 -6470.95739723
entropy T*S EENTRO = 0.01412448
eigenvalues EBANDS = -667.95526719
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47048714 eV
energy without entropy = -134.48461162 energy(sigma->0) = -134.47519530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4311359E-02 (-0.5362144E-04)
number of electron 64.0000058 magnetization
augmentation part 0.4907068 magnetization
Broyden mixing:
rms(total) = 0.29010E-02 rms(broyden)= 0.28999E-02
rms(prec ) = 0.41811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9451
6.5899 2.9765 2.2476 1.9302 1.3085 1.3085 1.1211 1.1211 0.9319 0.9319
0.9293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.56721360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18715673
PAW double counting = 6574.41086624 -6476.45393581
entropy T*S EENTRO = 0.01432595
eigenvalues EBANDS = -667.60924471
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47479850 eV
energy without entropy = -134.48912445 energy(sigma->0) = -134.47957382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1529385E-02 (-0.1547959E-04)
number of electron 64.0000058 magnetization
augmentation part 0.4905401 magnetization
Broyden mixing:
rms(total) = 0.12103E-02 rms(broyden)= 0.12098E-02
rms(prec ) = 0.23199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0062
7.1285 3.4255 2.4831 2.1740 1.1279 1.1279 1.3420 1.3420 1.1834 0.9570
0.8915 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.61235129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18236466
PAW double counting = 6576.61314920 -6478.65594240
entropy T*S EENTRO = 0.01412453
eigenvalues EBANDS = -667.56091929
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47632789 eV
energy without entropy = -134.49045242 energy(sigma->0) = -134.48103607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1737740E-02 (-0.2262120E-04)
number of electron 64.0000058 magnetization
augmentation part 0.4904045 magnetization
Broyden mixing:
rms(total) = 0.17976E-02 rms(broyden)= 0.17969E-02
rms(prec ) = 0.22530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9745
7.5225 3.6494 2.3812 2.3812 1.0842 1.0842 1.2452 1.2452 1.3054 1.1026
0.9260 0.8710 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.69988504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18165947
PAW double counting = 6577.97223659 -6480.01530241
entropy T*S EENTRO = 0.01409618
eigenvalues EBANDS = -667.47411712
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47806563 eV
energy without entropy = -134.49216181 energy(sigma->0) = -134.48276435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3315082E-03 (-0.1685165E-05)
number of electron 64.0000058 magnetization
augmentation part 0.4903699 magnetization
Broyden mixing:
rms(total) = 0.11933E-02 rms(broyden)= 0.11932E-02
rms(prec ) = 0.15564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0601
8.1094 3.8985 2.5278 2.5278 1.6754 1.6754 1.1534 1.1534 1.1677 1.1677
0.9397 0.9397 0.9531 0.9531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.70166897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18053622
PAW double counting = 6576.71138623 -6478.75447791
entropy T*S EENTRO = 0.01417596
eigenvalues EBANDS = -667.47159536
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47839714 eV
energy without entropy = -134.49257310 energy(sigma->0) = -134.48312246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5662620E-03 (-0.1246958E-04)
number of electron 64.0000058 magnetization
augmentation part 0.4905367 magnetization
Broyden mixing:
rms(total) = 0.13144E-02 rms(broyden)= 0.13138E-02
rms(prec ) = 0.15383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0380
8.3716 4.5245 2.7912 2.3647 1.8979 1.1283 1.1283 1.2553 1.2553 1.0576
1.0576 1.0122 1.0122 0.9107 0.8016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.68810213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17935230
PAW double counting = 6574.39407430 -6476.43684557
entropy T*S EENTRO = 0.01428468
eigenvalues EBANDS = -667.48497368
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47896340 eV
energy without entropy = -134.49324808 energy(sigma->0) = -134.48372496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.6107027E-04 (-0.1720447E-05)
number of electron 64.0000058 magnetization
augmentation part 0.4905222 magnetization
Broyden mixing:
rms(total) = 0.77121E-03 rms(broyden)= 0.77102E-03
rms(prec ) = 0.89558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0062
8.4516 4.7096 2.8260 2.5489 1.9687 1.0654 1.0654 1.2830 1.2830 1.1073
1.1073 1.0290 1.0290 0.9027 0.8610 0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.69218498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17955792
PAW double counting = 6574.90578670 -6476.94844191
entropy T*S EENTRO = 0.01421765
eigenvalues EBANDS = -667.48120655
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47902447 eV
energy without entropy = -134.49324211 energy(sigma->0) = -134.48376368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 329
total energy-change (2. order) :-0.6610473E-04 (-0.1145672E-05)
number of electron 64.0000058 magnetization
augmentation part 0.4905347 magnetization
Broyden mixing:
rms(total) = 0.34179E-03 rms(broyden)= 0.34159E-03
rms(prec ) = 0.40831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0645
8.6399 5.3676 2.8608 2.5507 2.1017 2.1017 1.1570 1.1570 1.0916 1.0916
1.1660 1.1660 1.1033 0.9235 0.9235 0.9009 0.7939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.68538602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17906373
PAW double counting = 6574.63131795 -6476.67374415
entropy T*S EENTRO = 0.01418797
eigenvalues EBANDS = -667.48777676
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47909057 eV
energy without entropy = -134.49327855 energy(sigma->0) = -134.48381990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4960204E-04 (-0.5129677E-06)
number of electron 64.0000058 magnetization
augmentation part 0.4905149 magnetization
Broyden mixing:
rms(total) = 0.18569E-03 rms(broyden)= 0.18553E-03
rms(prec ) = 0.21758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0530
8.8180 5.9026 3.2261 2.4899 2.1633 1.9375 1.0952 1.0952 1.3191 1.0856
1.0856 1.1294 1.1294 0.8911 0.8911 0.9288 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.69310684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17938028
PAW double counting = 6575.17936061 -6477.22190279
entropy T*S EENTRO = 0.01417113
eigenvalues EBANDS = -667.48028927
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47914018 eV
energy without entropy = -134.49331130 energy(sigma->0) = -134.48386389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1283566E-04 (-0.2480181E-06)
number of electron 64.0000058 magnetization
augmentation part 0.4904890 magnetization
Broyden mixing:
rms(total) = 0.25352E-03 rms(broyden)= 0.25347E-03
rms(prec ) = 0.28684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0775
8.9472 6.0484 3.4340 2.5623 2.2947 1.7503 1.7503 1.1918 1.1918 1.1058
1.1058 1.1975 1.1975 1.2202 0.9635 0.9635 0.8541 0.8473 0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.70011089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17972426
PAW double counting = 6575.26150205 -6477.30408949
entropy T*S EENTRO = 0.01416601
eigenvalues EBANDS = -667.47359166
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47915301 eV
energy without entropy = -134.49331902 energy(sigma->0) = -134.48387502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1032758E-04 (-0.1247674E-06)
number of electron 64.0000058 magnetization
augmentation part 0.4904822 magnetization
Broyden mixing:
rms(total) = 0.11231E-03 rms(broyden)= 0.11226E-03
rms(prec ) = 0.12496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0756
9.0608 6.3494 3.7410 2.6782 2.3274 1.7422 1.5628 1.5628 1.1913 1.1913
1.2766 1.2766 1.0828 1.0828 0.9823 0.9823 0.9170 0.8629 0.8629 0.7780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.70300807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17978095
PAW double counting = 6575.16980877 -6477.21247860
entropy T*S EENTRO = 0.01418813
eigenvalues EBANDS = -667.47070123
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47916334 eV
energy without entropy = -134.49335147 energy(sigma->0) = -134.48389272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.4138173E-05 (-0.1030731E-06)
number of electron 64.0000058 magnetization
augmentation part 0.4904822 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1679.89725526
-Hartree energ DENC = -3420.70083543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17964179
PAW double counting = 6575.26532528 -6477.30800929
entropy T*S EENTRO = 0.01419276
eigenvalues EBANDS = -667.47272928
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47916748 eV
energy without entropy = -134.49336024 energy(sigma->0) = -134.48389840
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3276 2 -71.9370 3 -72.2595 4 -93.2272 5 -92.8999
6 -93.0085 7 -92.7791 8 -92.6934 9 -92.6194 10 -80.0250
11 -40.1093 12 -40.0614 13 -40.1499 14 -40.0036 15 -40.0152
16 -40.1182 17 -40.2653 18 -40.1609 19 -44.3685 20 -39.6740
21 -39.7174 22 -40.0132 23 -39.8164 24 -39.8152 25 -39.7262
26 -39.7827 27 -39.7665 28 -42.9564 29 -42.8332
E-fermi : -5.0765 XC(G=0): -1.8741 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3773 2.00000
2 -20.4105 2.00000
3 -20.0802 2.00000
4 -19.6081 2.00000
5 -13.4625 2.00000
6 -12.9918 2.00000
7 -12.7789 2.00000
8 -12.6979 2.00000
9 -12.1178 2.00000
10 -11.4207 2.00000
11 -11.2411 2.00000
12 -10.6875 2.00000
13 -9.4111 2.00000
14 -9.2829 2.00000
15 -9.0413 2.00000
16 -8.8780 2.00000
17 -8.6513 2.00000
18 -8.4454 2.00000
19 -8.1219 2.00000
20 -8.0519 2.00000
21 -7.7839 2.00000
22 -7.6539 2.00000
23 -7.4216 2.00000
24 -7.2964 2.00000
25 -7.2722 2.00000
26 -7.1903 2.00000
27 -7.0869 2.00000
28 -6.9651 2.00000
29 -6.7891 2.00000
30 -5.7633 2.00001
31 -5.5159 2.00805
32 -5.2415 1.99235
33 -0.5662 -0.00000
34 -0.2999 -0.00000
35 -0.0398 -0.00000
36 0.0371 -0.00000
37 0.1303 -0.00000
38 0.4332 0.00000
39 0.5089 0.00000
40 0.6617 0.00000
41 0.7101 0.00000
42 0.7927 0.00000
43 0.8626 0.00000
44 0.9538 0.00000
45 1.0555 0.00000
46 1.1518 0.00000
47 1.1972 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3772 2.00000
2 -20.4105 2.00000
3 -20.0802 2.00000
4 -19.6081 2.00000
5 -13.4624 2.00000
6 -12.9918 2.00000
7 -12.7789 2.00000
8 -12.6979 2.00000
9 -12.1177 2.00000
10 -11.4204 2.00000
11 -11.2409 2.00000
12 -10.6873 2.00000
13 -9.4111 2.00000
14 -9.2828 2.00000
15 -9.0412 2.00000
16 -8.8780 2.00000
17 -8.6512 2.00000
18 -8.4453 2.00000
19 -8.1218 2.00000
20 -8.0519 2.00000
21 -7.7840 2.00000
22 -7.6539 2.00000
23 -7.4214 2.00000
24 -7.2963 2.00000
25 -7.2722 2.00000
26 -7.1901 2.00000
27 -7.0868 2.00000
28 -6.9649 2.00000
29 -6.7891 2.00000
30 -5.7632 2.00001
31 -5.5156 2.00809
32 -5.2413 1.99191
33 -0.5700 -0.00000
34 -0.2217 -0.00000
35 -0.0336 -0.00000
36 0.0711 -0.00000
37 0.1213 -0.00000
38 0.4471 0.00000
39 0.4873 0.00000
40 0.6618 0.00000
41 0.7378 0.00000
42 0.7934 0.00000
43 0.8876 0.00000
44 0.9279 0.00000
45 0.9755 0.00000
46 1.0197 0.00000
47 1.1199 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3772 2.00000
2 -20.4105 2.00000
3 -20.0802 2.00000
4 -19.6081 2.00000
5 -13.4623 2.00000
6 -12.9918 2.00000
7 -12.7789 2.00000
8 -12.6978 2.00000
9 -12.1177 2.00000
10 -11.4205 2.00000
11 -11.2410 2.00000
12 -10.6874 2.00000
13 -9.4110 2.00000
14 -9.2829 2.00000
15 -9.0412 2.00000
16 -8.8779 2.00000
17 -8.6512 2.00000
18 -8.4453 2.00000
19 -8.1218 2.00000
20 -8.0518 2.00000
21 -7.7838 2.00000
22 -7.6539 2.00000
23 -7.4215 2.00000
24 -7.2964 2.00000
25 -7.2723 2.00000
26 -7.1903 2.00000
27 -7.0870 2.00000
28 -6.9650 2.00000
29 -6.7890 2.00000
30 -5.7629 2.00001
31 -5.5153 2.00813
32 -5.2413 1.99184
33 -0.5726 -0.00000
34 -0.2815 -0.00000
35 0.0089 -0.00000
36 0.0865 -0.00000
37 0.1505 -0.00000
38 0.3637 0.00000
39 0.5321 0.00000
40 0.6014 0.00000
41 0.7006 0.00000
42 0.7461 0.00000
43 0.8865 0.00000
44 0.9785 0.00000
45 1.0235 0.00000
46 1.1580 0.00000
47 1.1819 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3771 2.00000
2 -20.4105 2.00000
3 -20.0801 2.00000
4 -19.6080 2.00000
5 -13.4623 2.00000
6 -12.9918 2.00000
7 -12.7788 2.00000
8 -12.6978 2.00000
9 -12.1176 2.00000
10 -11.4203 2.00000
11 -11.2408 2.00000
12 -10.6872 2.00000
13 -9.4110 2.00000
14 -9.2827 2.00000
15 -9.0412 2.00000
16 -8.8778 2.00000
17 -8.6511 2.00000
18 -8.4453 2.00000
19 -8.1216 2.00000
20 -8.0518 2.00000
21 -7.7840 2.00000
22 -7.6539 2.00000
23 -7.4213 2.00000
24 -7.2963 2.00000
25 -7.2722 2.00000
26 -7.1902 2.00000
27 -7.0869 2.00000
28 -6.9649 2.00000
29 -6.7890 2.00000
30 -5.7629 2.00001
31 -5.5152 2.00815
32 -5.2411 1.99143
33 -0.5758 -0.00000
34 -0.2151 -0.00000
35 0.0048 -0.00000
36 0.0943 -0.00000
37 0.2132 -0.00000
38 0.4130 0.00000
39 0.4983 0.00000
40 0.6071 0.00000
41 0.6806 0.00000
42 0.8347 0.00000
43 0.8472 0.00000
44 0.9465 0.00000
45 1.0038 0.00000
46 1.0185 0.00000
47 1.0801 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
13.787 16.552 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
16.552 19.874 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 -0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.013
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.013 -9.855
0.000 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
-0.000 -0.000 -0.004 -9.779 -0.013 -0.006 -12.833 -0.021
-0.000 -0.000 -0.001 -0.013 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.505 -3.432 -0.018 0.005 0.016 0.003 -0.003 -0.006
-3.432 1.647 0.027 -0.001 -0.010 -0.003 0.002 0.004
-0.018 0.027 2.358 0.014 0.024 -0.432 -0.009 -0.006
0.005 -0.001 0.014 2.058 0.054 -0.009 -0.243 -0.033
0.016 -0.010 0.024 0.054 2.351 -0.006 -0.034 -0.430
0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.003 0.002
-0.003 0.002 -0.009 -0.243 -0.034 0.003 0.033 0.010
-0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ 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 2158.43510 -231.06874 -247.47093 230.54388 -66.30408 7.59263
Hartree 2499.36521 479.85101 441.48419 133.56088 -51.22409 0.64004
E(xc) -230.10108 -230.85825 -230.77352 0.20094 -0.02109 0.10860
Local -5297.64676 -903.18466 -847.63528 -360.43204 118.16466 -3.15272
n-local 108.74423 106.76608 104.45721 1.30924 0.64712 0.29436
augment -20.33416 -20.09380 -20.92382 0.07143 0.21991 -0.26854
Kinetic 773.04787 789.53347 791.89387 -4.99865 -1.43842 -5.27613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0202963 -3.5856059 -3.4989877 0.2556666 0.0440093 -0.0617621
in kB -2.2403010 -2.6596188 -2.5953698 0.1896404 0.0326439 -0.0458120
external PRESSURE = -2.4984299 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
-----------------------------------------------------------------------------------------------
0.344E+02 0.216E+02 -.166E+02 -.345E+02 -.202E+02 0.168E+02 0.352E-01 -.140E+01 -.106E+00 -.561E-04 -.136E-04 0.481E-04
-.319E+02 -.782E+01 -.267E+02 0.311E+02 0.833E+01 0.255E+02 0.723E+00 -.496E+00 0.112E+01 0.412E-05 0.188E-06 0.825E-04
0.618E+02 0.341E+02 0.592E+02 -.553E+02 -.343E+02 -.525E+02 -.679E+01 0.258E+00 -.668E+01 0.384E-03 0.104E-03 0.103E-03
0.923E+01 -.920E+02 -.992E+02 -.978E+01 0.932E+02 0.101E+03 0.664E+00 -.114E+01 -.227E+01 0.226E-03 0.273E-03 -.472E-04
0.963E+02 -.619E+01 0.228E+02 -.987E+02 0.651E+01 -.230E+02 0.249E+01 -.334E+00 0.212E+00 -.294E-03 0.229E-04 -.164E-04
-.271E+02 0.134E+03 -.127E+02 0.277E+02 -.136E+03 0.128E+02 -.606E+00 0.206E+01 -.129E+00 0.809E-04 -.283E-03 0.585E-04
-.528E+02 0.161E+01 0.119E+03 0.528E+02 -.188E+01 -.121E+03 0.148E+00 0.354E+00 0.220E+01 -.482E-04 0.231E-04 -.245E-04
-.839E+02 -.595E+02 -.355E+02 0.858E+02 0.599E+02 0.359E+02 -.191E+01 -.515E+00 -.265E+00 0.679E-04 -.918E-06 0.466E-04
0.451E+02 0.479E+02 -.123E+03 -.457E+02 -.486E+02 0.125E+03 0.579E+00 0.647E+00 -.233E+01 0.237E-04 0.271E-04 0.115E-03
-.114E+03 -.928E+02 0.781E+02 0.149E+03 0.867E+02 -.649E+02 -.349E+02 0.604E+01 -.131E+02 -.474E-05 0.125E-04 0.256E-03
0.194E+02 -.459E+02 -.136E+02 -.212E+02 0.485E+02 0.139E+02 0.182E+01 -.252E+01 -.334E+00 -.421E-05 0.276E-05 0.646E-05
-.210E+02 -.694E+01 -.454E+02 0.229E+02 0.646E+01 0.479E+02 -.191E+01 0.471E+00 -.250E+01 -.562E-05 0.149E-04 -.885E-05
0.177E+02 -.385E+02 0.443E+01 -.184E+02 0.415E+02 -.450E+01 0.781E+00 -.299E+01 0.681E-01 0.394E-05 -.112E-04 0.293E-05
0.174E+02 0.178E+02 -.267E+02 -.189E+02 -.192E+02 0.288E+02 0.161E+01 0.142E+01 -.223E+01 0.989E-06 0.655E-05 -.109E-04
0.156E+02 0.153E+02 0.385E+02 -.164E+02 -.166E+02 -.411E+02 0.770E+00 0.129E+01 0.267E+01 -.104E-04 0.855E-05 0.257E-04
-.179E+02 0.260E+02 0.283E+02 0.198E+02 -.265E+02 -.306E+02 -.191E+01 0.502E+00 0.234E+01 -.195E-04 -.881E-05 0.274E-04
0.204E+02 0.409E+02 0.778E+00 -.227E+02 -.429E+02 -.955E+00 0.232E+01 0.201E+01 0.194E+00 0.114E-04 0.480E-05 0.132E-04
-.159E+02 0.226E+02 -.358E+02 0.174E+02 -.231E+02 0.385E+02 -.154E+01 0.444E+00 -.264E+01 -.964E-05 -.172E-04 -.795E-05
0.227E+02 -.373E+02 0.958E+02 -.254E+02 0.395E+02 -.103E+03 0.269E+01 -.221E+01 0.748E+01 0.314E-04 -.238E-04 0.128E-03
-.107E+02 -.339E+02 0.357E+02 0.115E+02 0.364E+02 -.372E+02 -.757E+00 -.252E+01 0.157E+01 0.191E-04 -.207E-04 0.292E-04
-.202E+02 0.355E+02 0.312E+02 0.214E+02 -.379E+02 -.326E+02 -.129E+01 0.244E+01 0.134E+01 0.865E-05 0.406E-04 0.258E-04
-.180E+02 -.158E+02 0.289E+02 0.194E+02 0.164E+02 -.315E+02 -.135E+01 -.583E+00 0.265E+01 -.216E-04 -.200E-04 0.246E-04
-.215E+02 0.180E+02 -.272E+02 0.232E+02 -.198E+02 0.289E+02 -.181E+01 0.185E+01 -.164E+01 -.337E-04 0.118E-04 -.151E-04
-.396E+01 -.400E+02 -.230E+02 0.369E+01 0.427E+02 0.245E+02 0.264E+00 -.262E+01 -.152E+01 -.118E-04 -.506E-04 -.330E-05
0.280E+02 -.155E+02 -.258E+02 -.306E+02 0.171E+02 0.262E+02 0.257E+01 -.160E+01 -.451E+00 0.583E-04 -.617E-05 -.171E-05
-.122E+02 0.374E+01 -.446E+02 0.138E+02 -.350E+01 0.471E+02 -.168E+01 -.238E+00 -.250E+01 -.959E-05 0.116E-04 -.454E-04
0.936E+01 0.441E+02 -.135E+02 -.101E+02 -.470E+02 0.131E+02 0.755E+00 0.294E+01 0.365E+00 0.264E-04 0.719E-04 0.115E-04
0.325E+02 0.709E+02 0.383E+02 -.353E+02 -.770E+02 -.410E+02 0.269E+01 0.617E+01 0.274E+01 0.642E-04 0.102E-03 0.473E-04
0.515E+02 -.471E+02 0.242E+01 -.564E+02 0.520E+02 -.157E+01 0.507E+01 -.499E+01 -.861E+00 0.107E-03 -.668E-04 0.267E-05
-----------------------------------------------------------------------------------------------
0.305E+02 -.470E+01 0.146E+02 0.000E+00 0.782E-13 -.711E-14 -.305E+02 0.473E+01 -.147E+02 0.589E-03 0.216E-03 0.873E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75868 5.86093 6.28093 -0.001511 -0.032124 0.032267
11.71777 5.59216 6.56758 -0.044764 0.014542 -0.070224
9.43775 5.08205 4.97109 -0.225515 0.068512 0.003475
4.78854 7.23946 6.52828 0.116294 0.036907 -0.195294
2.03091 5.98747 5.99253 0.074394 -0.012113 0.010308
4.43369 4.23866 6.34173 -0.023426 0.059773 -0.030872
11.12487 5.38319 4.93175 0.135231 0.076216 0.031508
13.26503 6.32698 6.89379 -0.067155 -0.043343 0.113631
10.75016 4.98570 7.89346 0.004139 -0.017761 0.041056
5.88352 7.47533 5.28992 -0.035659 -0.030029 0.081531
3.91140 8.43456 6.68427 -0.017552 -0.005868 0.039273
5.67759 7.00985 7.69785 -0.006897 -0.006027 0.014832
1.66724 7.43426 5.96040 0.008257 -0.002716 -0.002363
1.26359 5.30018 7.07454 0.110911 0.014360 -0.054707
1.66584 5.35602 4.68778 -0.006516 -0.001075 -0.002830
5.36722 3.99250 5.20118 0.004760 -0.014529 0.005564
3.29356 3.27747 6.24588 0.015136 -0.000931 0.016089
5.17785 4.02608 7.61847 0.000612 -0.006907 -0.001585
5.53765 7.73401 4.41997 -0.005386 -0.013687 0.032685
11.49842 6.61871 4.17458 -0.010839 -0.025812 0.006960
11.74227 4.18787 4.27806 -0.038126 0.004361 -0.000204
13.93603 6.59932 5.58467 0.011005 -0.007679 -0.010845
14.14156 5.42032 7.69814 -0.131200 0.033032 -0.009577
13.13322 7.61697 7.64080 0.001690 0.001758 -0.018781
9.49987 5.77236 8.11365 0.002897 0.000117 -0.015253
11.59932 5.11630 9.12151 -0.010752 -0.002660 -0.013467
10.38572 3.54765 7.71326 0.008325 0.013517 0.003100
9.06022 4.22335 4.58298 -0.024133 0.009764 0.005108
8.71703 5.79591 5.08797 0.155779 -0.109599 -0.011387
-----------------------------------------------------------------------------------
total drift: -0.003028 0.027361 -0.000452
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4791674773 eV
energy without entropy= -134.4933602395 energy(sigma->0) = -134.48389840
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.127E-01 g(Stress)= 0.000E+00
Reset! Starting new Quasi-Newton update for ions
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) : 0.7657895E-02 (-0.1038500E+00)
number of electron 64.0000062 magnetization
augmentation part 0.4925245 magnetization
free energy = -0.134471505444E+03 energy without entropy= -0.134486658435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.2841770E-02 (-0.4567715E-02)
number of electron 64.0000062 magnetization
augmentation part 0.4955556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
0.9111
free energy = -0.134474347214E+03 energy without entropy= -0.134490962733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8430485E-03 (-0.2066332E-03)
number of electron 64.0000062 magnetization
augmentation part 0.4947853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
1.0239 1.7735
free energy = -0.134473504165E+03 energy without entropy= -0.134490814526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.3464334E-03 (-0.1616549E-03)
number of electron 64.0000062 magnetization
augmentation part 0.4935945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
1.9497 0.9892 0.9892
free energy = -0.134473157732E+03 energy without entropy= -0.134490754954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.2514672E-04 (-0.3667612E-04)
number of electron 64.0000062 magnetization
augmentation part 0.4937621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
2.2803 1.0926 1.0926 0.7056
free energy = -0.134473132585E+03 energy without entropy= -0.134490899723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.2437816E-05 (-0.9447617E-05)
number of electron 64.0000062 magnetization
augmentation part 0.4937621 magnetization
free energy = -0.134473130147E+03 energy without entropy= -0.134490967466E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3198 2 -71.9695 3 -72.1853 4 -93.2220 5 -92.8860
6 -92.9907 7 -92.7872 8 -92.7058 9 -92.6405 10 -80.1101
11 -40.0799 12 -40.0101 13 -40.1321 14 -40.0113 15 -39.9962
16 -40.1059 17 -40.2479 18 -40.1262 19 -44.4177 20 -39.7256
21 -39.7245 22 -39.9728 23 -39.8736 24 -39.8358 25 -39.7311
26 -39.8236 27 -39.7912 28 -42.9089 29 -42.9711
E-fermi : -5.0937 XC(G=0): -1.8756 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4867 2.00000
2 -20.3879 2.00000
3 -20.0837 2.00000
4 -19.6402 2.00000
5 -13.5013 2.00000
6 -12.9856 2.00000
7 -12.7892 2.00000
8 -12.7122 2.00000
9 -12.1386 2.00000
10 -11.4608 2.00000
11 -11.2311 2.00000
12 -10.6965 2.00000
13 -9.3794 2.00000
14 -9.2898 2.00000
15 -9.0469 2.00000
16 -8.8931 2.00000
17 -8.6698 2.00000
18 -8.4705 2.00000
19 -8.1453 2.00000
20 -8.0455 2.00000
21 -7.7922 2.00000
22 -7.6474 2.00000
23 -7.4076 2.00000
24 -7.3094 2.00000
25 -7.2870 2.00000
26 -7.2027 2.00000
27 -7.1141 2.00000
28 -6.9858 2.00000
29 -6.8068 2.00000
30 -5.7607 2.00003
31 -5.4699 2.02304
32 -5.2527 1.97734
33 -0.5704 -0.00000
34 -0.2880 -0.00000
35 -0.0420 -0.00000
36 0.0392 -0.00000
37 0.1304 -0.00000
38 0.4416 0.00000
39 0.5125 0.00000
40 0.6519 0.00000
41 0.7115 0.00000
42 0.8013 0.00000
43 0.8655 0.00000
44 0.9535 0.00000
45 1.0619 0.00000
46 1.1504 0.00000
47 1.2040 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4865 2.00000
2 -20.3879 2.00000
3 -20.0837 2.00000
4 -19.6402 2.00000
5 -13.5013 2.00000
6 -12.9856 2.00000
7 -12.7892 2.00000
8 -12.7122 2.00000
9 -12.1385 2.00000
10 -11.4605 2.00000
11 -11.2309 2.00000
12 -10.6963 2.00000
13 -9.3793 2.00000
14 -9.2896 2.00000
15 -9.0468 2.00000
16 -8.8930 2.00000
17 -8.6697 2.00000
18 -8.4704 2.00000
19 -8.1452 2.00000
20 -8.0455 2.00000
21 -7.7923 2.00000
22 -7.6474 2.00000
23 -7.4074 2.00000
24 -7.3093 2.00000
25 -7.2870 2.00000
26 -7.2026 2.00000
27 -7.1140 2.00000
28 -6.9855 2.00000
29 -6.8069 2.00000
30 -5.7605 2.00003
31 -5.4696 2.02314
32 -5.2525 1.97693
33 -0.5742 -0.00000
34 -0.2073 -0.00000
35 -0.0400 -0.00000
36 0.0760 -0.00000
37 0.1239 -0.00000
38 0.4541 0.00000
39 0.4898 0.00000
40 0.6548 0.00000
41 0.7319 0.00000
42 0.7959 0.00000
43 0.8951 0.00000
44 0.9326 0.00000
45 0.9772 0.00000
46 1.0221 0.00000
47 1.1327 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4866 2.00000
2 -20.3878 2.00000
3 -20.0837 2.00000
4 -19.6402 2.00000
5 -13.5012 2.00000
6 -12.9856 2.00000
7 -12.7892 2.00000
8 -12.7122 2.00000
9 -12.1385 2.00000
10 -11.4607 2.00000
11 -11.2310 2.00000
12 -10.6963 2.00000
13 -9.3793 2.00000
14 -9.2897 2.00000
15 -9.0468 2.00000
16 -8.8929 2.00000
17 -8.6697 2.00000
18 -8.4705 2.00000
19 -8.1452 2.00000
20 -8.0455 2.00000
21 -7.7921 2.00000
22 -7.6474 2.00000
23 -7.4075 2.00000
24 -7.3094 2.00000
25 -7.2871 2.00000
26 -7.2028 2.00000
27 -7.1141 2.00000
28 -6.9857 2.00000
29 -6.8068 2.00000
30 -5.7603 2.00003
31 -5.4694 2.02322
32 -5.2524 1.97667
33 -0.5770 -0.00000
34 -0.2679 -0.00000
35 -0.0077 -0.00000
36 0.0985 -0.00000
37 0.1557 -0.00000
38 0.3711 0.00000
39 0.5392 0.00000
40 0.6003 0.00000
41 0.7022 0.00000
42 0.7504 0.00000
43 0.8895 0.00000
44 0.9714 0.00000
45 1.0261 0.00000
46 1.1635 0.00000
47 1.1803 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4865 2.00000
2 -20.3878 2.00000
3 -20.0836 2.00000
4 -19.6402 2.00000
5 -13.5012 2.00000
6 -12.9855 2.00000
7 -12.7891 2.00000
8 -12.7122 2.00000
9 -12.1385 2.00000
10 -11.4604 2.00000
11 -11.2308 2.00000
12 -10.6961 2.00000
13 -9.3792 2.00000
14 -9.2895 2.00000
15 -9.0467 2.00000
16 -8.8928 2.00000
17 -8.6696 2.00000
18 -8.4704 2.00000
19 -8.1450 2.00000
20 -8.0454 2.00000
21 -7.7922 2.00000
22 -7.6474 2.00000
23 -7.4074 2.00000
24 -7.3093 2.00000
25 -7.2870 2.00000
26 -7.2027 2.00000
27 -7.1140 2.00000
28 -6.9856 2.00000
29 -6.8068 2.00000
30 -5.7603 2.00003
31 -5.4693 2.02326
32 -5.2523 1.97630
33 -0.5803 -0.00000
34 -0.1992 -0.00000
35 -0.0107 -0.00000
36 0.1036 -0.00000
37 0.2213 -0.00000
38 0.4199 0.00000
39 0.5075 0.00000
40 0.6135 0.00000
41 0.6687 0.00000
42 0.8319 0.00000
43 0.8563 0.00000
44 0.9448 0.00000
45 1.0062 0.00000
46 1.0136 0.00000
47 1.0766 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
13.786 16.551 0.000 -0.000 -0.000 0.001 0.000 -0.000
16.551 19.873 0.000 -0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 -7.137 -0.002 -0.001 -9.854 -0.003 -0.001
-0.000 -0.000 -0.002 -7.088 -0.008 -0.003 -9.778 -0.013
-0.000 -0.000 -0.001 -0.008 -7.136 -0.001 -0.013 -9.854
0.001 0.001 -9.854 -0.003 -0.001 -12.949 -0.005 -0.002
0.000 0.000 -0.003 -9.778 -0.013 -0.005 -12.830 -0.020
-0.000 -0.000 -0.001 -0.013 -9.854 -0.002 -0.020 -12.949
total augmentation occupancy for first ion, spin component: 1
7.518 -3.441 -0.028 -0.005 0.012 0.006 -0.000 -0.005
-3.441 1.652 0.034 0.008 -0.008 -0.005 0.000 0.003
-0.028 0.034 2.360 0.013 0.021 -0.432 -0.008 -0.006
-0.005 0.008 0.013 2.058 0.054 -0.008 -0.243 -0.033
0.012 -0.008 0.021 0.054 2.354 -0.006 -0.033 -0.431
0.006 -0.005 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.000 0.000 -0.008 -0.243 -0.033 0.002 0.033 0.009
-0.005 0.003 -0.006 -0.033 -0.431 0.002 0.009 0.086
------------------------ 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 2158.21998 -229.20011 -245.98403 228.26987 -67.01990 6.14101
Hartree 2501.13328 480.57835 441.56135 133.14317 -51.34678 0.56340
E(xc) -230.18379 -230.94637 -230.86673 0.20796 -0.01792 0.11032
Local -5299.39032 -905.26028 -849.16351 -358.25056 119.01291 -1.93772
n-local 108.29772 106.65323 104.54048 1.20031 0.54886 0.25040
augment -20.30310 -20.09572 -20.91653 0.08580 0.22353 -0.26097
Kinetic 773.86805 789.81008 792.25451 -4.90681 -1.38110 -5.16436
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8888929 -2.9915379 -3.1051750 -0.2502559 0.0196081 -0.2979206
in kB -2.1428327 -2.2189695 -2.3032597 -0.1856270 0.0145443 -0.2209822
external PRESSURE = -2.2216873 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
-----------------------------------------------------------------------------------------------
0.343E+02 0.211E+02 -.174E+02 -.343E+02 -.195E+02 0.178E+02 0.463E-01 -.145E+01 -.410E+00 -.176E-02 0.259E-02 -.479E-02
-.315E+02 -.784E+01 -.269E+02 0.307E+02 0.830E+01 0.259E+02 0.809E+00 -.460E+00 0.116E+01 0.248E-02 0.534E-02 -.158E-02
0.594E+02 0.349E+02 0.593E+02 -.520E+02 -.355E+02 -.527E+02 -.658E+01 0.246E+00 -.664E+01 -.212E-01 0.191E-01 0.968E-02
0.111E+02 -.915E+02 -.998E+02 -.115E+02 0.927E+02 0.102E+03 0.219E+00 -.131E+01 -.181E+01 -.337E-03 0.493E-02 -.540E-02
0.968E+02 -.643E+01 0.230E+02 -.992E+02 0.672E+01 -.232E+02 0.243E+01 -.256E+00 0.912E-01 -.377E-03 0.167E-02 -.120E-03
-.273E+02 0.135E+03 -.126E+02 0.279E+02 -.137E+03 0.127E+02 -.520E+00 0.193E+01 -.982E-01 -.404E-02 0.651E-02 -.261E-02
-.509E+02 0.221E+01 0.120E+03 0.510E+02 -.241E+01 -.122E+03 -.552E+00 0.814E-01 0.203E+01 0.748E-02 0.668E-02 0.428E-02
-.840E+02 -.594E+02 -.359E+02 0.859E+02 0.599E+02 0.363E+02 -.195E+01 -.405E+00 -.500E+00 -.451E-03 0.522E-03 0.535E-02
0.447E+02 0.479E+02 -.122E+03 -.454E+02 -.486E+02 0.125E+03 0.655E+00 0.708E+00 -.246E+01 0.552E-02 0.301E-03 0.750E-02
-.115E+03 -.932E+02 0.792E+02 0.150E+03 0.872E+02 -.667E+02 -.351E+02 0.600E+01 -.129E+02 -.145E-01 0.106E-01 0.395E-02
0.194E+02 -.458E+02 -.138E+02 -.212E+02 0.483E+02 0.141E+02 0.182E+01 -.249E+01 -.364E+00 0.126E-02 0.229E-03 -.177E-02
-.208E+02 -.694E+01 -.455E+02 0.226E+02 0.647E+01 0.480E+02 -.187E+01 0.470E+00 -.249E+01 0.299E-03 0.172E-02 -.156E-02
0.177E+02 -.384E+02 0.443E+01 -.185E+02 0.414E+02 -.450E+01 0.786E+00 -.298E+01 0.693E-01 -.930E-04 0.289E-03 -.293E-03
0.176E+02 0.178E+02 -.267E+02 -.191E+02 -.193E+02 0.289E+02 0.162E+01 0.143E+01 -.224E+01 -.153E-02 0.306E-03 0.398E-03
0.157E+02 0.153E+02 0.384E+02 -.164E+02 -.166E+02 -.411E+02 0.777E+00 0.128E+01 0.266E+01 -.235E-03 0.623E-03 -.237E-03
-.179E+02 0.260E+02 0.283E+02 0.198E+02 -.266E+02 -.306E+02 -.191E+01 0.512E+00 0.233E+01 -.877E-03 0.137E-02 -.897E-03
0.203E+02 0.410E+02 0.733E+00 -.226E+02 -.430E+02 -.909E+00 0.231E+01 0.202E+01 0.187E+00 -.118E-02 0.408E-03 -.250E-03
-.159E+02 0.227E+02 -.358E+02 0.174E+02 -.231E+02 0.384E+02 -.153E+01 0.448E+00 -.263E+01 -.367E-03 0.581E-03 0.158E-03
0.225E+02 -.373E+02 0.958E+02 -.251E+02 0.394E+02 -.103E+03 0.266E+01 -.220E+01 0.745E+01 -.216E-02 0.251E-02 -.353E-02
-.107E+02 -.339E+02 0.358E+02 0.115E+02 0.365E+02 -.374E+02 -.749E+00 -.254E+01 0.159E+01 0.112E-02 0.146E-02 0.546E-03
-.200E+02 0.355E+02 0.312E+02 0.212E+02 -.379E+02 -.326E+02 -.127E+01 0.244E+01 0.135E+01 0.222E-02 0.100E-03 0.390E-03
-.180E+02 -.158E+02 0.288E+02 0.193E+02 0.163E+02 -.313E+02 -.134E+01 -.578E+00 0.261E+01 -.996E-03 0.169E-03 0.793E-03
-.217E+02 0.181E+02 -.272E+02 0.235E+02 -.200E+02 0.289E+02 -.184E+01 0.187E+01 -.166E+01 -.133E-02 0.709E-04 0.109E-02
-.401E+01 -.401E+02 -.229E+02 0.375E+01 0.428E+02 0.244E+02 0.255E+00 -.264E+01 -.151E+01 -.641E-03 -.304E-03 0.935E-03
0.280E+02 -.155E+02 -.257E+02 -.305E+02 0.171E+02 0.262E+02 0.257E+01 -.161E+01 -.442E+00 0.189E-02 0.678E-03 0.120E-02
-.122E+02 0.374E+01 -.446E+02 0.139E+02 -.350E+01 0.471E+02 -.169E+01 -.240E+00 -.251E+01 0.893E-03 -.137E-04 0.879E-03
0.936E+01 0.441E+02 -.134E+02 -.101E+02 -.471E+02 0.131E+02 0.760E+00 0.294E+01 0.372E+00 0.194E-02 0.649E-04 0.203E-02
0.319E+02 0.712E+02 0.384E+02 -.346E+02 -.774E+02 -.411E+02 0.262E+01 0.622E+01 0.275E+01 -.238E-03 0.235E-02 0.123E-02
0.523E+02 -.484E+02 0.219E+01 -.581E+02 0.542E+02 -.119E+01 0.534E+01 -.535E+01 -.927E+00 0.165E-02 0.246E-03 0.279E-03
-----------------------------------------------------------------------------------------------
0.313E+02 -.415E+01 0.149E+02 -.284E-13 0.355E-13 -.688E-13 -.313E+02 0.410E+01 -.149E+02 -.255E-01 0.711E-01 0.177E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75860 5.85938 6.28248 0.075948 0.098620 0.001908
11.71561 5.59286 6.56420 -0.006533 0.005588 0.131636
9.42687 5.08536 4.97126 0.854467 -0.402180 -0.067115
4.79415 7.24124 6.51886 -0.159389 -0.056562 0.238456
2.03450 5.98689 5.99302 0.020706 0.035076 -0.059411
4.43256 4.24154 6.34024 0.033050 -0.041169 0.023551
11.13139 5.38687 4.93327 -0.383593 -0.109720 -0.050124
13.26179 6.32489 6.89927 -0.033411 0.067661 -0.104762
10.75036 4.98484 7.89545 -0.039537 0.015379 -0.050134
5.88180 7.47388 5.29385 0.128349 0.054208 -0.299342
3.91055 8.43428 6.68617 0.017692 -0.040576 0.006651
5.67726 7.00956 7.69856 -0.040974 0.005666 -0.053276
1.66764 7.43413 5.96029 0.017644 -0.020053 -0.000357
1.26894 5.30088 7.07190 0.070488 -0.015038 -0.004686
1.66553 5.35596 4.68764 0.002243 0.005791 0.011602
5.36745 3.99180 5.20145 0.001622 -0.007114 0.000857
3.29429 3.27743 6.24666 0.013610 0.004823 0.010989
5.17788 4.02574 7.61839 -0.014815 0.001179 -0.030964
5.53739 7.73334 4.42155 0.054035 -0.037460 0.101652
11.49790 6.61746 4.17491 0.018484 0.043057 -0.030209
11.74043 4.18808 4.27805 -0.027938 0.012478 0.002643
13.93656 6.59895 5.58415 -0.036036 -0.029969 0.088257
14.13523 5.42191 7.69768 -0.070139 -0.044199 0.061055
13.13330 7.61706 7.63990 -0.010703 0.014849 0.004972
9.50001 5.77236 8.11292 0.012396 -0.003934 -0.005327
11.59880 5.11617 9.12086 0.020246 0.004111 0.010272
10.38612 3.54830 7.71341 0.008483 -0.006397 0.002329
9.05906 4.22382 4.58323 -0.070263 -0.005407 -0.013780
8.72454 5.79063 5.08742 -0.456134 0.451292 0.072658
-----------------------------------------------------------------------------------
total drift: 0.005317 0.019872 -0.010495
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4731301474 eV
energy without entropy= -134.4909674663 energy(sigma->0) = -134.47907592
d Force =-0.6040304E-02[-0.248E-01, 0.127E-01] d Energy =-0.6037330E-02-0.297E-05
d Force =-0.3140609E+01[-0.320E+01,-0.309E+01] d Ewald =-0.3140406E+01-0.203E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.864E-01 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.2551
eigenvalue spectrum of G is 0.2551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.8170566E-02 (-0.8138978E-01)
number of electron 64.0000058 magnetization
augmentation part 0.4920762 magnetization
free energy = -0.134481303151E+03 energy without entropy= -0.134498646683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.1939005E-02 (-0.3069204E-02)
number of electron 64.0000058 magnetization
augmentation part 0.4917157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
0.8882
free energy = -0.134483242156E+03 energy without entropy= -0.134499550973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4669325E-03 (-0.1153138E-03)
number of electron 64.0000058 magnetization
augmentation part 0.4919700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
1.1007 1.7482
free energy = -0.134482775224E+03 energy without entropy= -0.134498653810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) : 0.1281477E-03 (-0.9111294E-04)
number of electron 64.0000058 magnetization
augmentation part 0.4923142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
1.9704 1.0221 1.0221
free energy = -0.134482647076E+03 energy without entropy= -0.134498377855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2675187E-04 (-0.2325207E-04)
number of electron 64.0000058 magnetization
augmentation part 0.4923730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
2.2247 1.1261 1.1261 0.7288
free energy = -0.134482673828E+03 energy without entropy= -0.134498300127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.5620975E-05 (-0.2345969E-05)
number of electron 64.0000058 magnetization
augmentation part 0.4923730 magnetization
free energy = -0.134482679449E+03 energy without entropy= -0.134498232619E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3293 2 -71.9493 3 -72.2332 4 -93.2284 5 -92.8899
6 -92.9975 7 -92.7698 8 -92.6947 9 -92.6310 10 -80.0759
11 -40.0957 12 -40.0316 13 -40.1381 14 -40.0085 15 -40.0029
16 -40.1110 17 -40.2538 18 -40.1365 19 -44.4457 20 -39.6922
21 -39.7020 22 -39.9790 23 -39.8526 24 -39.8289 25 -39.7354
26 -39.8089 27 -39.7838 28 -42.9457 29 -42.8137
E-fermi : -5.0866 XC(G=0): -1.8748 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4616 2.00000
2 -20.3931 2.00000
3 -20.0932 2.00000
4 -19.6201 2.00000
5 -13.4947 2.00000
6 -12.9895 2.00000
7 -12.7851 2.00000
8 -12.7048 2.00000
9 -12.1357 2.00000
10 -11.4054 2.00000
11 -11.2429 2.00000
12 -10.6981 2.00000
13 -9.4066 2.00000
14 -9.2890 2.00000
15 -9.0482 2.00000
16 -8.8866 2.00000
17 -8.6662 2.00000
18 -8.4542 2.00000
19 -8.1370 2.00000
20 -8.0514 2.00000
21 -7.7884 2.00000
22 -7.6472 2.00000
23 -7.4112 2.00000
24 -7.3045 2.00000
25 -7.2736 2.00000
26 -7.1966 2.00000
27 -7.1049 2.00000
28 -6.9773 2.00000
29 -6.8051 2.00000
30 -5.7664 2.00002
31 -5.4980 2.01324
32 -5.2494 1.98715
33 -0.5648 -0.00000
34 -0.2913 -0.00000
35 -0.0381 -0.00000
36 0.0403 -0.00000
37 0.1342 -0.00000
38 0.4400 0.00000
39 0.5128 0.00000
40 0.6595 0.00000
41 0.7130 0.00000
42 0.8012 0.00000
43 0.8653 0.00000
44 0.9576 0.00000
45 1.0594 0.00000
46 1.1485 0.00000
47 1.2003 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4614 2.00000
2 -20.3930 2.00000
3 -20.0931 2.00000
4 -19.6201 2.00000
5 -13.4947 2.00000
6 -12.9895 2.00000
7 -12.7851 2.00000
8 -12.7048 2.00000
9 -12.1356 2.00000
10 -11.4052 2.00000
11 -11.2427 2.00000
12 -10.6980 2.00000
13 -9.4064 2.00000
14 -9.2889 2.00000
15 -9.0482 2.00000
16 -8.8865 2.00000
17 -8.6660 2.00000
18 -8.4541 2.00000
19 -8.1369 2.00000
20 -8.0514 2.00000
21 -7.7885 2.00000
22 -7.6472 2.00000
23 -7.4110 2.00000
24 -7.3044 2.00000
25 -7.2736 2.00000
26 -7.1964 2.00000
27 -7.1047 2.00000
28 -6.9771 2.00000
29 -6.8051 2.00000
30 -5.7662 2.00002
31 -5.4978 2.01330
32 -5.2493 1.98672
33 -0.5685 -0.00000
34 -0.2123 -0.00000
35 -0.0339 -0.00000
36 0.0771 -0.00000
37 0.1264 -0.00000
38 0.4497 0.00000
39 0.4928 0.00000
40 0.6626 0.00000
41 0.7379 0.00000
42 0.7960 0.00000
43 0.8951 0.00000
44 0.9276 0.00000
45 0.9757 0.00000
46 1.0225 0.00000
47 1.1276 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4615 2.00000
2 -20.3930 2.00000
3 -20.0931 2.00000
4 -19.6201 2.00000
5 -13.4946 2.00000
6 -12.9894 2.00000
7 -12.7851 2.00000
8 -12.7048 2.00000
9 -12.1356 2.00000
10 -11.4053 2.00000
11 -11.2428 2.00000
12 -10.6980 2.00000
13 -9.4064 2.00000
14 -9.2890 2.00000
15 -9.0482 2.00000
16 -8.8865 2.00000
17 -8.6660 2.00000
18 -8.4541 2.00000
19 -8.1370 2.00000
20 -8.0514 2.00000
21 -7.7883 2.00000
22 -7.6472 2.00000
23 -7.4111 2.00000
24 -7.3045 2.00000
25 -7.2736 2.00000
26 -7.1966 2.00000
27 -7.1049 2.00000
28 -6.9773 2.00000
29 -6.8050 2.00000
30 -5.7659 2.00002
31 -5.4975 2.01336
32 -5.2492 1.98659
33 -0.5712 -0.00000
34 -0.2720 -0.00000
35 0.0047 -0.00000
36 0.0933 -0.00000
37 0.1563 -0.00000
38 0.3700 0.00000
39 0.5375 0.00000
40 0.6039 0.00000
41 0.7043 0.00000
42 0.7497 0.00000
43 0.8876 0.00000
44 0.9733 0.00000
45 1.0277 0.00000
46 1.1613 0.00000
47 1.1845 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4614 2.00000
2 -20.3930 2.00000
3 -20.0931 2.00000
4 -19.6200 2.00000
5 -13.4945 2.00000
6 -12.9894 2.00000
7 -12.7850 2.00000
8 -12.7048 2.00000
9 -12.1355 2.00000
10 -11.4051 2.00000
11 -11.2426 2.00000
12 -10.6978 2.00000
13 -9.4064 2.00000
14 -9.2888 2.00000
15 -9.0481 2.00000
16 -8.8864 2.00000
17 -8.6660 2.00000
18 -8.4541 2.00000
19 -8.1367 2.00000
20 -8.0513 2.00000
21 -7.7885 2.00000
22 -7.6472 2.00000
23 -7.4109 2.00000
24 -7.3044 2.00000
25 -7.2736 2.00000
26 -7.1965 2.00000
27 -7.1048 2.00000
28 -6.9772 2.00000
29 -6.8050 2.00000
30 -5.7660 2.00002
31 -5.4974 2.01338
32 -5.2491 1.98619
33 -0.5743 -0.00000
34 -0.2046 -0.00000
35 0.0010 -0.00000
36 0.1008 -0.00000
37 0.2202 -0.00000
38 0.4196 0.00000
39 0.5014 0.00000
40 0.6150 0.00000
41 0.6767 0.00000
42 0.8400 0.00000
43 0.8534 0.00000
44 0.9442 0.00000
45 1.0092 0.00000
46 1.0176 0.00000
47 1.0778 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
13.787 16.553 0.000 -0.000 -0.000 0.001 0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.008 -0.004 -9.779 -0.013
-0.000 -0.000 -0.001 -0.008 -7.137 -0.001 -0.013 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
0.000 0.000 -0.004 -9.779 -0.013 -0.006 -12.833 -0.021
-0.000 -0.000 -0.001 -0.013 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.523 -3.443 -0.024 -0.003 0.014 0.005 -0.001 -0.005
-3.443 1.654 0.032 0.006 -0.009 -0.004 0.000 0.003
-0.024 0.032 2.361 0.013 0.022 -0.433 -0.008 -0.006
-0.003 0.006 0.013 2.059 0.054 -0.008 -0.244 -0.033
0.014 -0.009 0.022 0.054 2.354 -0.006 -0.033 -0.431
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.000 -0.008 -0.244 -0.033 0.002 0.033 0.010
-0.005 0.003 -0.006 -0.033 -0.431 0.002 0.010 0.086
------------------------ 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 2158.33563 -230.04125 -245.86448 230.89153 -66.88366 7.59057
Hartree 2499.76951 480.63496 442.35139 133.78723 -51.23416 0.78459
E(xc) -230.16783 -230.92442 -230.83924 0.20446 -0.01932 0.11029
Local -5298.01866 -904.98238 -850.03449 -360.99537 118.66602 -3.29951
n-local 108.69010 106.81372 104.47428 1.27309 0.59938 0.27212
augment -20.32504 -20.09397 -20.91972 0.07389 0.22438 -0.26889
Kinetic 773.44901 789.76756 792.21445 -5.03030 -1.38526 -5.26943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7979865 -3.3564903 -3.1485188 0.2045354 -0.0326327 -0.0802656
in kB -2.0754030 -2.4896725 -2.3354100 0.1517139 -0.0242053 -0.0595369
external PRESSURE = -2.3001618 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
-----------------------------------------------------------------------------------------------
0.343E+02 0.213E+02 -.172E+02 -.344E+02 -.198E+02 0.176E+02 0.469E-01 -.143E+01 -.364E+00 0.413E-02 0.695E-03 0.103E-02
-.317E+02 -.794E+01 -.268E+02 0.309E+02 0.843E+01 0.257E+02 0.782E+00 -.474E+00 0.119E+01 -.547E-02 -.178E-02 0.239E-02
0.615E+02 0.344E+02 0.593E+02 -.548E+02 -.346E+02 -.526E+02 -.682E+01 0.353E+00 -.664E+01 0.179E-01 -.135E-01 -.527E-02
0.100E+02 -.918E+02 -.993E+02 -.105E+02 0.930E+02 0.101E+03 0.467E+00 -.120E+01 -.206E+01 0.266E-02 -.778E-03 0.265E-03
0.967E+02 -.637E+01 0.231E+02 -.991E+02 0.666E+01 -.232E+02 0.246E+01 -.273E+00 0.106E+00 0.191E-02 0.341E-04 -.379E-03
-.272E+02 0.135E+03 -.126E+02 0.278E+02 -.137E+03 0.127E+02 -.555E+00 0.198E+01 -.119E+00 0.321E-02 -.136E-02 -.121E-03
-.525E+02 0.145E+01 0.120E+03 0.525E+02 -.176E+01 -.122E+03 0.337E-02 0.285E+00 0.212E+01 -.820E-02 -.280E-02 -.118E-02
-.841E+02 -.596E+02 -.358E+02 0.860E+02 0.600E+02 0.362E+02 -.193E+01 -.419E+00 -.440E+00 -.147E-02 0.175E-03 -.438E-04
0.449E+02 0.480E+02 -.123E+03 -.455E+02 -.486E+02 0.125E+03 0.627E+00 0.684E+00 -.239E+01 -.375E-02 0.176E-03 -.217E-02
-.115E+03 -.928E+02 0.785E+02 0.150E+03 0.868E+02 -.654E+02 -.351E+02 0.606E+01 -.131E+02 0.937E-02 -.169E-02 -.892E-02
0.194E+02 -.459E+02 -.137E+02 -.212E+02 0.484E+02 0.141E+02 0.182E+01 -.250E+01 -.357E+00 0.139E-03 0.109E-04 0.247E-03
-.208E+02 -.695E+01 -.455E+02 0.227E+02 0.648E+01 0.480E+02 -.188E+01 0.471E+00 -.250E+01 0.378E-03 -.365E-03 0.618E-04
0.177E+02 -.384E+02 0.443E+01 -.185E+02 0.414E+02 -.450E+01 0.788E+00 -.298E+01 0.676E-01 0.544E-03 0.660E-04 -.148E-04
0.175E+02 0.178E+02 -.267E+02 -.191E+02 -.193E+02 0.289E+02 0.162E+01 0.143E+01 -.224E+01 0.871E-03 -.337E-04 -.115E-03
0.157E+02 0.153E+02 0.384E+02 -.164E+02 -.166E+02 -.411E+02 0.779E+00 0.128E+01 0.266E+01 0.635E-03 -.388E-04 -.109E-04
-.179E+02 0.260E+02 0.283E+02 0.198E+02 -.265E+02 -.306E+02 -.191E+01 0.512E+00 0.234E+01 0.751E-03 -.864E-04 0.178E-03
0.203E+02 0.410E+02 0.735E+00 -.226E+02 -.430E+02 -.911E+00 0.231E+01 0.202E+01 0.188E+00 0.764E-03 -.465E-04 -.536E-04
-.159E+02 0.227E+02 -.358E+02 0.174E+02 -.231E+02 0.384E+02 -.153E+01 0.449E+00 -.263E+01 0.464E-03 0.499E-04 -.432E-03
0.228E+02 -.374E+02 0.961E+02 -.256E+02 0.397E+02 -.104E+03 0.273E+01 -.223E+01 0.755E+01 0.144E-02 -.840E-03 0.143E-02
-.108E+02 -.339E+02 0.357E+02 0.115E+02 0.364E+02 -.373E+02 -.757E+00 -.253E+01 0.158E+01 -.149E-02 -.474E-03 -.230E-03
-.201E+02 0.355E+02 0.313E+02 0.214E+02 -.379E+02 -.326E+02 -.127E+01 0.244E+01 0.134E+01 -.207E-02 0.276E-03 0.139E-03
-.180E+02 -.158E+02 0.288E+02 0.193E+02 0.163E+02 -.313E+02 -.134E+01 -.578E+00 0.262E+01 0.263E-03 0.169E-03 -.118E-03
-.217E+02 0.181E+02 -.272E+02 0.235E+02 -.199E+02 0.289E+02 -.183E+01 0.187E+01 -.165E+01 0.176E-03 -.970E-04 0.110E-03
-.402E+01 -.401E+02 -.229E+02 0.376E+01 0.428E+02 0.245E+02 0.255E+00 -.264E+01 -.151E+01 -.233E-03 0.313E-03 0.160E-03
0.280E+02 -.155E+02 -.257E+02 -.306E+02 0.172E+02 0.262E+02 0.257E+01 -.161E+01 -.445E+00 -.947E-03 -.990E-05 -.588E-03
-.122E+02 0.374E+01 -.446E+02 0.139E+02 -.350E+01 0.471E+02 -.168E+01 -.240E+00 -.250E+01 -.532E-03 0.302E-04 -.274E-04
0.936E+01 0.441E+02 -.135E+02 -.101E+02 -.471E+02 0.131E+02 0.757E+00 0.294E+01 0.371E+00 -.973E-03 0.379E-04 -.661E-03
0.327E+02 0.709E+02 0.383E+02 -.354E+02 -.771E+02 -.411E+02 0.272E+01 0.619E+01 0.275E+01 0.591E-03 -.674E-03 -.333E-03
0.514E+02 -.473E+02 0.236E+01 -.563E+02 0.522E+02 -.151E+01 0.506E+01 -.501E+01 -.869E+00 -.146E-02 0.818E-03 -.434E-04
-----------------------------------------------------------------------------------------------
0.308E+02 -.480E+01 0.149E+02 0.213E-13 -.639E-13 -.606E-13 -.308E+02 0.485E+01 -.149E+02 0.196E-01 -.217E-01 -.147E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75953 5.86058 6.28251 0.042148 0.037473 0.000905
11.71553 5.59293 6.56580 -0.036363 0.010384 0.043523
9.43726 5.08047 4.97045 -0.128216 0.150705 0.034665
4.79221 7.24055 6.52176 -0.014912 -0.005682 0.051980
2.03475 5.98732 5.99230 0.025862 0.021480 -0.038153
4.43296 4.24104 6.34053 0.019849 -0.017481 0.009810
11.12673 5.38554 4.93266 0.005499 -0.026910 -0.030046
13.26139 6.32571 6.89800 -0.036382 0.030992 -0.048130
10.74988 4.98503 7.89484 -0.010061 0.004030 -0.016779
5.88336 7.47454 5.29021 0.092605 -0.032748 0.043977
3.91077 8.43379 6.68625 0.006361 -0.023828 0.013589
5.67676 7.00963 7.69792 -0.021362 0.002091 -0.027365
1.66785 7.43388 5.96029 0.016083 -0.009575 -0.001818
1.26980 5.30069 7.07184 0.075150 -0.011156 -0.010472
1.66556 5.35603 4.68778 0.004504 0.003152 0.003544
5.36747 3.99171 5.20146 0.002637 -0.007485 0.000247
3.29446 3.27749 6.24679 0.011418 0.005590 0.011150
5.17770 4.02576 7.61802 -0.007191 -0.000394 -0.017920
5.53805 7.73289 4.42278 -0.030080 0.021734 -0.093726
11.49812 6.61798 4.17455 0.001099 0.011521 -0.008249
11.74009 4.18823 4.27808 -0.023060 0.012382 0.003301
13.93612 6.59859 5.58522 -0.021322 -0.022439 0.057387
14.13438 5.42137 7.69842 -0.079019 -0.024316 0.045245
13.13317 7.61724 7.63996 -0.009177 0.017266 0.002310
9.50016 5.77232 8.11285 -0.000860 0.000956 -0.006176
11.59904 5.11622 9.12099 0.006162 0.001474 0.002806
10.38623 3.54822 7.71344 0.005474 -0.005376 0.004355
9.05820 4.22375 4.58306 -0.035593 -0.036413 -0.020055
8.71900 5.79611 5.08830 0.138746 -0.107426 -0.009908
-----------------------------------------------------------------------------------
total drift: -0.005680 0.023367 -0.014465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4826794490 eV
energy without entropy= -134.4982326189 energy(sigma->0) = -134.48786384
d Force = 0.9534680E-02[-0.271E-02, 0.218E-01] d Energy = 0.9549302E-02-0.146E-04
d Force = 0.6060915E+00[ 0.569E+00, 0.643E+00] d Ewald = 0.6059046E+00 0.187E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.671E-02 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 7.2211
eigenvalue spectrum of G is 0.2220 14.2202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.9961363E-03 (-0.7573055E-02)
number of electron 64.0000057 magnetization
augmentation part 0.4919903 magnetization
free energy = -0.134483669964E+03 energy without entropy= -0.134498977605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2226722E-03 (-0.2929174E-03)
number of electron 64.0000057 magnetization
augmentation part 0.4912244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8319
0.8319
free energy = -0.134483892637E+03 energy without entropy= -0.134499155746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.4012171E-04 (-0.1002622E-04)
number of electron 64.0000057 magnetization
augmentation part 0.4914436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
1.2780 1.2780
free energy = -0.134483852515E+03 energy without entropy= -0.134499126562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1282448E-04 (-0.5403911E-05)
number of electron 64.0000057 magnetization
augmentation part 0.4914596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
2.0087 1.0439 1.0439
free energy = -0.134483839690E+03 energy without entropy= -0.134499117506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.2836978E-06 (-0.1591534E-05)
number of electron 64.0000057 magnetization
augmentation part 0.4914596 magnetization
free energy = -0.134483839407E+03 energy without entropy= -0.134499077554E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3297 2 -71.9467 3 -72.2367 4 -93.2243 5 -92.8913
6 -93.0007 7 -92.7749 8 -92.6911 9 -92.6257 10 -80.0627
11 -40.1010 12 -40.0387 13 -40.1438 14 -40.0059 15 -40.0089
16 -40.1141 17 -40.2583 18 -40.1445 19 -44.4003 20 -39.6888
21 -39.7160 22 -39.9906 23 -39.8384 24 -39.8242 25 -39.7327
26 -39.7995 27 -39.7802 28 -42.9248 29 -42.8591
E-fermi : -5.0847 XC(G=0): -1.8740 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4291 2.00000
2 -20.4008 2.00000
3 -20.0938 2.00000
4 -19.6198 2.00000
5 -13.4790 2.00000
6 -12.9910 2.00000
7 -12.7846 2.00000
8 -12.7046 2.00000
9 -12.1297 2.00000
10 -11.4211 2.00000
11 -11.2374 2.00000
12 -10.6965 2.00000
13 -9.4066 2.00000
14 -9.2879 2.00000
15 -9.0470 2.00000
16 -8.8857 2.00000
17 -8.6650 2.00000
18 -8.4538 2.00000
19 -8.1330 2.00000
20 -8.0525 2.00000
21 -7.7876 2.00000
22 -7.6486 2.00000
23 -7.4141 2.00000
24 -7.3028 2.00000
25 -7.2762 2.00000
26 -7.1958 2.00000
27 -7.1007 2.00000
28 -6.9737 2.00000
29 -6.8030 2.00000
30 -5.7675 2.00002
31 -5.5019 2.01199
32 -5.2480 1.98840
33 -0.5656 -0.00000
34 -0.2943 -0.00000
35 -0.0384 -0.00000
36 0.0402 -0.00000
37 0.1307 -0.00000
38 0.4392 0.00000
39 0.5112 0.00000
40 0.6609 0.00000
41 0.7136 0.00000
42 0.7971 0.00000
43 0.8658 0.00000
44 0.9559 0.00000
45 1.0569 0.00000
46 1.1500 0.00000
47 1.1990 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4290 2.00000
2 -20.4007 2.00000
3 -20.0938 2.00000
4 -19.6198 2.00000
5 -13.4789 2.00000
6 -12.9910 2.00000
7 -12.7845 2.00000
8 -12.7046 2.00000
9 -12.1296 2.00000
10 -11.4208 2.00000
11 -11.2372 2.00000
12 -10.6963 2.00000
13 -9.4065 2.00000
14 -9.2877 2.00000
15 -9.0470 2.00000
16 -8.8856 2.00000
17 -8.6649 2.00000
18 -8.4538 2.00000
19 -8.1329 2.00000
20 -8.0525 2.00000
21 -7.7877 2.00000
22 -7.6486 2.00000
23 -7.4139 2.00000
24 -7.3027 2.00000
25 -7.2762 2.00000
26 -7.1956 2.00000
27 -7.1006 2.00000
28 -6.9735 2.00000
29 -6.8030 2.00000
30 -5.7673 2.00002
31 -5.5016 2.01205
32 -5.2478 1.98796
33 -0.5692 -0.00000
34 -0.2155 -0.00000
35 -0.0336 -0.00000
36 0.0722 -0.00000
37 0.1271 -0.00000
38 0.4493 0.00000
39 0.4926 0.00000
40 0.6629 0.00000
41 0.7392 0.00000
42 0.7943 0.00000
43 0.8928 0.00000
44 0.9301 0.00000
45 0.9720 0.00000
46 1.0206 0.00000
47 1.1246 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4290 2.00000
2 -20.4007 2.00000
3 -20.0938 2.00000
4 -19.6198 2.00000
5 -13.4789 2.00000
6 -12.9910 2.00000
7 -12.7845 2.00000
8 -12.7046 2.00000
9 -12.1296 2.00000
10 -11.4210 2.00000
11 -11.2373 2.00000
12 -10.6963 2.00000
13 -9.4064 2.00000
14 -9.2878 2.00000
15 -9.0470 2.00000
16 -8.8855 2.00000
17 -8.6649 2.00000
18 -8.4538 2.00000
19 -8.1329 2.00000
20 -8.0524 2.00000
21 -7.7875 2.00000
22 -7.6486 2.00000
23 -7.4140 2.00000
24 -7.3028 2.00000
25 -7.2763 2.00000
26 -7.1958 2.00000
27 -7.1008 2.00000
28 -6.9736 2.00000
29 -6.8029 2.00000
30 -5.7671 2.00002
31 -5.5013 2.01211
32 -5.2478 1.98785
33 -0.5721 -0.00000
34 -0.2749 -0.00000
35 0.0070 -0.00000
36 0.0899 -0.00000
37 0.1545 -0.00000
38 0.3674 0.00000
39 0.5369 0.00000
40 0.6016 0.00000
41 0.7036 0.00000
42 0.7495 0.00000
43 0.8876 0.00000
44 0.9770 0.00000
45 1.0283 0.00000
46 1.1580 0.00000
47 1.1858 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4289 2.00000
2 -20.4007 2.00000
3 -20.0938 2.00000
4 -19.6198 2.00000
5 -13.4788 2.00000
6 -12.9910 2.00000
7 -12.7844 2.00000
8 -12.7046 2.00000
9 -12.1295 2.00000
10 -11.4207 2.00000
11 -11.2371 2.00000
12 -10.6961 2.00000
13 -9.4064 2.00000
14 -9.2877 2.00000
15 -9.0469 2.00000
16 -8.8854 2.00000
17 -8.6648 2.00000
18 -8.4537 2.00000
19 -8.1327 2.00000
20 -8.0524 2.00000
21 -7.7877 2.00000
22 -7.6486 2.00000
23 -7.4138 2.00000
24 -7.3027 2.00000
25 -7.2762 2.00000
26 -7.1957 2.00000
27 -7.1007 2.00000
28 -6.9735 2.00000
29 -6.8029 2.00000
30 -5.7671 2.00002
31 -5.5012 2.01213
32 -5.2476 1.98745
33 -0.5751 -0.00000
34 -0.2078 -0.00000
35 0.0029 -0.00000
36 0.0962 -0.00000
37 0.2200 -0.00000
38 0.4172 0.00000
39 0.5001 0.00000
40 0.6120 0.00000
41 0.6795 0.00000
42 0.8367 0.00000
43 0.8514 0.00000
44 0.9438 0.00000
45 1.0064 0.00000
46 1.0217 0.00000
47 1.0808 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.013
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.013 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
0.000 0.000 -0.004 -9.780 -0.013 -0.006 -12.833 -0.021
-0.000 -0.000 -0.001 -0.013 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.522 -3.443 -0.022 -0.002 0.014 0.005 -0.001 -0.005
-3.443 1.653 0.030 0.006 -0.009 -0.004 0.001 0.003
-0.022 0.030 2.361 0.014 0.023 -0.433 -0.008 -0.006
-0.002 0.006 0.014 2.059 0.054 -0.008 -0.244 -0.033
0.014 -0.009 0.023 0.054 2.353 -0.006 -0.033 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.001 -0.008 -0.244 -0.033 0.002 0.033 0.010
-0.005 0.003 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ 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 2158.65813 -229.96382 -246.45847 230.45252 -66.68613 7.53111
Hartree 2499.88650 480.47964 442.31967 133.59227 -51.25377 0.81250
E(xc) -230.16523 -230.92111 -230.83609 0.20367 -0.01980 0.11105
Local -5298.38534 -904.87558 -849.57970 -360.48664 118.52801 -3.30705
n-local 108.71121 106.85189 104.50721 1.29919 0.61376 0.27267
augment -20.33460 -20.10109 -20.92213 0.07512 0.22236 -0.26864
Kinetic 773.43498 789.73318 792.22592 -5.01593 -1.41462 -5.28657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7250516 -3.3276031 -3.2742979 0.1202050 -0.0101932 -0.1349287
in kB -2.0213037 -2.4682455 -2.4287064 0.0891619 -0.0075608 -0.1000832
external PRESSURE = -2.3060852 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
-----------------------------------------------------------------------------------------------
0.344E+02 0.214E+02 -.171E+02 -.344E+02 -.200E+02 0.175E+02 0.350E-01 -.143E+01 -.354E+00 0.554E-03 -.116E-03 0.149E-02
-.317E+02 -.796E+01 -.267E+02 0.309E+02 0.846E+01 0.255E+02 0.794E+00 -.491E+00 0.116E+01 -.205E-02 -.115E-02 -.201E-02
0.613E+02 0.347E+02 0.594E+02 -.546E+02 -.350E+02 -.528E+02 -.680E+01 0.306E+00 -.666E+01 -.251E-02 0.274E-02 -.103E-02
0.982E+01 -.921E+02 -.990E+02 -.103E+02 0.933E+02 0.101E+03 0.533E+00 -.115E+01 -.215E+01 -.217E-02 -.211E-02 0.200E-02
0.967E+02 -.635E+01 0.232E+02 -.991E+02 0.665E+01 -.233E+02 0.248E+01 -.284E+00 0.114E+00 0.977E-03 -.106E-03 -.882E-03
-.271E+02 0.135E+03 -.126E+02 0.277E+02 -.137E+03 0.127E+02 -.582E+00 0.202E+01 -.138E+00 0.506E-03 -.105E-02 0.343E-03
-.526E+02 0.162E+01 0.120E+03 0.526E+02 -.191E+01 -.122E+03 0.286E-01 0.312E+00 0.216E+01 -.222E-02 -.151E-02 -.289E-02
-.841E+02 -.596E+02 -.357E+02 0.860E+02 0.601E+02 0.361E+02 -.192E+01 -.430E+00 -.386E+00 0.943E-03 0.700E-03 -.256E-02
0.450E+02 0.481E+02 -.123E+03 -.456E+02 -.487E+02 0.125E+03 0.609E+00 0.661E+00 -.235E+01 -.200E-02 -.620E-03 -.209E-02
-.115E+03 -.929E+02 0.785E+02 0.150E+03 0.868E+02 -.656E+02 -.351E+02 0.607E+01 -.130E+02 0.921E-03 -.360E-02 0.157E-02
0.194E+02 -.459E+02 -.137E+02 -.212E+02 0.484E+02 0.141E+02 0.183E+01 -.251E+01 -.355E+00 -.478E-03 -.154E-03 0.362E-03
-.209E+02 -.695E+01 -.455E+02 0.227E+02 0.648E+01 0.480E+02 -.189E+01 0.472E+00 -.250E+01 -.382E-03 -.474E-03 0.352E-03
0.177E+02 -.384E+02 0.442E+01 -.185E+02 0.414E+02 -.449E+01 0.790E+00 -.298E+01 0.655E-01 0.108E-03 -.721E-04 -.163E-03
0.176E+02 0.178E+02 -.267E+02 -.191E+02 -.193E+02 0.289E+02 0.161E+01 0.143E+01 -.224E+01 0.540E-03 0.223E-04 -.427E-03
0.157E+02 0.153E+02 0.384E+02 -.165E+02 -.166E+02 -.411E+02 0.782E+00 0.129E+01 0.266E+01 0.519E-04 -.657E-04 -.910E-04
-.179E+02 0.260E+02 0.283E+02 0.198E+02 -.265E+02 -.306E+02 -.191E+01 0.511E+00 0.234E+01 0.682E-04 -.436E-03 0.231E-03
0.204E+02 0.409E+02 0.733E+00 -.227E+02 -.430E+02 -.910E+00 0.231E+01 0.202E+01 0.188E+00 0.386E-03 -.984E-04 -.668E-04
-.159E+02 0.227E+02 -.358E+02 0.174E+02 -.231E+02 0.385E+02 -.153E+01 0.449E+00 -.264E+01 -.265E-04 -.184E-03 -.207E-03
0.229E+02 -.373E+02 0.958E+02 -.256E+02 0.395E+02 -.103E+03 0.271E+01 -.221E+01 0.747E+01 -.254E-03 -.253E-03 -.201E-03
-.108E+02 -.339E+02 0.357E+02 0.115E+02 0.364E+02 -.373E+02 -.756E+00 -.253E+01 0.158E+01 -.219E-03 -.423E-03 -.309E-03
-.201E+02 0.355E+02 0.313E+02 0.214E+02 -.379E+02 -.326E+02 -.128E+01 0.244E+01 0.135E+01 -.277E-03 -.131E-03 -.410E-03
-.181E+02 -.157E+02 0.288E+02 0.194E+02 0.163E+02 -.314E+02 -.135E+01 -.578E+00 0.263E+01 0.334E-03 0.760E-04 -.682E-03
-.217E+02 0.181E+02 -.272E+02 0.234E+02 -.199E+02 0.289E+02 -.182E+01 0.187E+01 -.165E+01 0.467E-03 0.381E-04 -.525E-03
-.404E+01 -.401E+02 -.230E+02 0.378E+01 0.427E+02 0.245E+02 0.254E+00 -.263E+01 -.151E+01 0.185E-03 0.253E-03 -.378E-03
0.280E+02 -.155E+02 -.257E+02 -.306E+02 0.172E+02 0.262E+02 0.257E+01 -.161E+01 -.446E+00 -.511E-03 -.168E-03 -.412E-03
-.122E+02 0.375E+01 -.446E+02 0.139E+02 -.351E+01 0.471E+02 -.168E+01 -.239E+00 -.250E+01 -.232E-03 -.304E-04 -.439E-04
0.935E+01 0.441E+02 -.135E+02 -.101E+02 -.471E+02 0.131E+02 0.755E+00 0.294E+01 0.369E+00 -.546E-03 -.254E-03 -.688E-03
0.325E+02 0.708E+02 0.383E+02 -.352E+02 -.769E+02 -.410E+02 0.269E+01 0.614E+01 0.272E+01 -.824E-04 0.231E-03 -.929E-04
0.517E+02 -.474E+02 0.234E+01 -.568E+02 0.526E+02 -.145E+01 0.513E+01 -.508E+01 -.880E+00 0.764E-03 -.117E-02 -.354E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.475E+01 0.150E+02 0.426E-13 -.711E-14 -.300E-13 -.307E+02 0.478E+01 -.150E+02 -.715E-02 -.101E-01 -.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.76044 5.86144 6.28253 0.018170 -0.003454 -0.004570
11.71485 5.59313 6.56683 -0.035589 0.012546 -0.016546
9.43638 5.08256 4.97097 -0.039726 -0.087809 -0.036120
4.79166 7.24035 6.52314 0.035931 0.014034 -0.015703
2.03526 5.98778 5.99149 0.033406 0.009213 -0.018222
4.43338 4.24065 6.34075 0.009145 0.002896 -0.002268
11.12616 5.38485 4.93202 0.014520 0.016081 0.006377
13.26065 6.32640 6.89692 -0.036041 0.008215 0.010010
10.74963 4.98513 7.89444 -0.007070 -0.002339 0.011238
5.88530 7.47403 5.29050 0.010792 -0.000537 -0.034561
3.91091 8.43328 6.68651 -0.000303 -0.012564 0.015626
5.67630 7.00968 7.69732 -0.007413 -0.000494 -0.004401
1.66818 7.43367 5.96025 0.013454 0.000471 -0.003729
1.27131 5.30046 7.07164 0.074520 -0.008310 -0.014054
1.66564 5.35610 4.68787 0.004916 0.001250 -0.004779
5.36752 3.99156 5.20147 0.003537 -0.008320 -0.000422
3.29469 3.27760 6.24702 0.008821 0.005183 0.010881
5.17755 4.02575 7.61763 -0.000234 -0.002289 -0.006248
5.53759 7.73323 4.42122 0.015201 -0.014275 0.028169
11.49818 6.61827 4.17434 -0.000153 0.000306 -0.003624
11.73961 4.18848 4.27815 -0.021435 -0.001085 -0.002364
13.93566 6.59812 5.58644 -0.009665 -0.016329 0.027253
14.13279 5.42085 7.69936 -0.086666 -0.009533 0.031685
13.13298 7.61759 7.64001 -0.009262 0.016681 -0.002541
9.50016 5.77233 8.11273 -0.005712 0.002095 -0.005636
11.59919 5.11626 9.12106 -0.001160 0.000345 -0.003539
10.38634 3.54811 7.71352 0.004140 -0.004553 0.003265
9.05742 4.22307 4.58267 0.002811 0.061041 0.024504
8.72077 5.79491 5.08825 0.011066 0.021535 0.010319
-----------------------------------------------------------------------------------
total drift: -0.003472 0.016988 -0.011422
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4838394066 eV
energy without entropy= -134.4990775537 energy(sigma->0) = -134.48891879
d Force = 0.1155533E-02[ 0.125E-03, 0.219E-02] d Energy = 0.1159958E-02-0.442E-05
d Force = 0.1940778E+00[ 0.191E+00, 0.197E+00] d Ewald = 0.1940791E+00-0.133E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.209E-02 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 29.2891
eigenvalue spectrum of G is 87.4807 0.1933 0.1933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.6992129E-03 (-0.4982662E-02)
number of electron 64.0000055 magnetization
augmentation part 0.4920543 magnetization
free energy = -0.134484538903E+03 energy without entropy= -0.134499745130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1010309E-03 (-0.1457411E-03)
number of electron 64.0000055 magnetization
augmentation part 0.4922064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8446
0.8446
free energy = -0.134484639934E+03 energy without entropy= -0.134499996756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2064514E-04 (-0.4641341E-05)
number of electron 64.0000055 magnetization
augmentation part 0.4920967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
1.1236 1.7166
free energy = -0.134484619289E+03 energy without entropy= -0.134500082452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) : 0.6019907E-05 (-0.3926738E-05)
number of electron 64.0000055 magnetization
augmentation part 0.4920967 magnetization
free energy = -0.134484613269E+03 energy without entropy= -0.134500150484E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3294 2 -71.9497 3 -72.2284 4 -93.2254 5 -92.8905
6 -93.0001 7 -92.7764 8 -92.6918 9 -92.6265 10 -80.0615
11 -40.1034 12 -40.0446 13 -40.1464 14 -40.0039 15 -40.0104
16 -40.1148 17 -40.2586 18 -40.1469 19 -44.4103 20 -39.6942
21 -39.7164 22 -39.9958 23 -39.8359 24 -39.8249 25 -39.7333
26 -39.8006 27 -39.7806 28 -42.9581 29 -42.8515
E-fermi : -5.0863 XC(G=0): -1.8738 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4314 2.00000
2 -20.4028 2.00000
3 -20.0935 2.00000
4 -19.6244 2.00000
5 -13.4799 2.00000
6 -12.9915 2.00000
7 -12.7847 2.00000
8 -12.7064 2.00000
9 -12.1298 2.00000
10 -11.4233 2.00000
11 -11.2459 2.00000
12 -10.6984 2.00000
13 -9.4037 2.00000
14 -9.2871 2.00000
15 -9.0480 2.00000
16 -8.8872 2.00000
17 -8.6654 2.00000
18 -8.4543 2.00000
19 -8.1337 2.00000
20 -8.0517 2.00000
21 -7.7878 2.00000
22 -7.6484 2.00000
23 -7.4151 2.00000
24 -7.3040 2.00000
25 -7.2778 2.00000
26 -7.1984 2.00000
27 -7.1024 2.00000
28 -6.9748 2.00000
29 -6.8049 2.00000
30 -5.7670 2.00002
31 -5.4980 2.01317
32 -5.2492 1.98721
33 -0.5646 -0.00000
34 -0.2936 -0.00000
35 -0.0391 -0.00000
36 0.0402 -0.00000
37 0.1340 -0.00000
38 0.4406 0.00000
39 0.5101 0.00000
40 0.6598 0.00000
41 0.7148 0.00000
42 0.7973 0.00000
43 0.8656 0.00000
44 0.9538 0.00000
45 1.0569 0.00000
46 1.1517 0.00000
47 1.2007 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4313 2.00000
2 -20.4027 2.00000
3 -20.0935 2.00000
4 -19.6244 2.00000
5 -13.4798 2.00000
6 -12.9914 2.00000
7 -12.7847 2.00000
8 -12.7064 2.00000
9 -12.1297 2.00000
10 -11.4230 2.00000
11 -11.2458 2.00000
12 -10.6982 2.00000
13 -9.4036 2.00000
14 -9.2870 2.00000
15 -9.0479 2.00000
16 -8.8871 2.00000
17 -8.6652 2.00000
18 -8.4542 2.00000
19 -8.1335 2.00000
20 -8.0517 2.00000
21 -7.7879 2.00000
22 -7.6484 2.00000
23 -7.4149 2.00000
24 -7.3039 2.00000
25 -7.2778 2.00000
26 -7.1982 2.00000
27 -7.1023 2.00000
28 -6.9746 2.00000
29 -6.8049 2.00000
30 -5.7669 2.00002
31 -5.4977 2.01324
32 -5.2490 1.98678
33 -0.5684 -0.00000
34 -0.2140 -0.00000
35 -0.0344 -0.00000
36 0.0748 -0.00000
37 0.1277 -0.00000
38 0.4472 0.00000
39 0.4932 0.00000
40 0.6630 0.00000
41 0.7389 0.00000
42 0.7949 0.00000
43 0.8927 0.00000
44 0.9330 0.00000
45 0.9724 0.00000
46 1.0204 0.00000
47 1.1239 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4313 2.00000
2 -20.4027 2.00000
3 -20.0935 2.00000
4 -19.6244 2.00000
5 -13.4798 2.00000
6 -12.9914 2.00000
7 -12.7847 2.00000
8 -12.7064 2.00000
9 -12.1297 2.00000
10 -11.4232 2.00000
11 -11.2458 2.00000
12 -10.6983 2.00000
13 -9.4035 2.00000
14 -9.2870 2.00000
15 -9.0479 2.00000
16 -8.8870 2.00000
17 -8.6652 2.00000
18 -8.4543 2.00000
19 -8.1336 2.00000
20 -8.0517 2.00000
21 -7.7877 2.00000
22 -7.6484 2.00000
23 -7.4149 2.00000
24 -7.3040 2.00000
25 -7.2779 2.00000
26 -7.1984 2.00000
27 -7.1024 2.00000
28 -6.9747 2.00000
29 -6.8048 2.00000
30 -5.7666 2.00002
31 -5.4974 2.01330
32 -5.2489 1.98665
33 -0.5711 -0.00000
34 -0.2740 -0.00000
35 0.0063 -0.00000
36 0.0911 -0.00000
37 0.1567 -0.00000
38 0.3688 0.00000
39 0.5361 0.00000
40 0.6000 0.00000
41 0.7030 0.00000
42 0.7510 0.00000
43 0.8885 0.00000
44 0.9792 0.00000
45 1.0269 0.00000
46 1.1596 0.00000
47 1.1854 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4312 2.00000
2 -20.4027 2.00000
3 -20.0935 2.00000
4 -19.6243 2.00000
5 -13.4797 2.00000
6 -12.9914 2.00000
7 -12.7846 2.00000
8 -12.7063 2.00000
9 -12.1297 2.00000
10 -11.4229 2.00000
11 -11.2457 2.00000
12 -10.6981 2.00000
13 -9.4035 2.00000
14 -9.2869 2.00000
15 -9.0479 2.00000
16 -8.8869 2.00000
17 -8.6652 2.00000
18 -8.4542 2.00000
19 -8.1334 2.00000
20 -8.0516 2.00000
21 -7.7879 2.00000
22 -7.6484 2.00000
23 -7.4148 2.00000
24 -7.3039 2.00000
25 -7.2778 2.00000
26 -7.1983 2.00000
27 -7.1023 2.00000
28 -6.9746 2.00000
29 -6.8048 2.00000
30 -5.7666 2.00002
31 -5.4974 2.01332
32 -5.2488 1.98625
33 -0.5743 -0.00000
34 -0.2064 -0.00000
35 0.0024 -0.00000
36 0.0999 -0.00000
37 0.2203 -0.00000
38 0.4183 0.00000
39 0.4982 0.00000
40 0.6109 0.00000
41 0.6796 0.00000
42 0.8378 0.00000
43 0.8509 0.00000
44 0.9422 0.00000
45 1.0063 0.00000
46 1.0222 0.00000
47 1.0810 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.013
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.013 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
0.000 0.000 -0.004 -9.779 -0.013 -0.006 -12.833 -0.021
-0.000 -0.000 -0.001 -0.013 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.522 -3.443 -0.021 -0.003 0.014 0.004 -0.001 -0.005
-3.443 1.653 0.030 0.006 -0.009 -0.004 0.001 0.003
-0.021 0.030 2.361 0.014 0.023 -0.433 -0.008 -0.006
-0.003 0.006 0.014 2.059 0.054 -0.008 -0.244 -0.033
0.014 -0.009 0.023 0.054 2.353 -0.006 -0.033 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.001 -0.008 -0.244 -0.033 0.002 0.033 0.010
-0.005 0.003 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ 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 2157.65680 -229.30917 -245.93086 230.62043 -66.45917 7.82004
Hartree 2499.52234 480.72790 442.56722 133.61426 -51.16693 0.84040
E(xc) -230.18146 -230.93617 -230.85362 0.20431 -0.01957 0.11055
Local -5297.10425 -905.65850 -850.31638 -360.63978 118.26305 -3.55999
n-local 108.63617 106.82279 104.51083 1.28925 0.60850 0.28725
augment -20.33088 -20.10192 -20.92283 0.07590 0.22154 -0.27109
Kinetic 773.59057 789.75744 792.30236 -5.01264 -1.42312 -5.30350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7414303 -3.2283427 -3.1739826 0.1517254 0.0243051 -0.0763489
in kB -2.0334525 -2.3946192 -2.3542977 0.1125421 0.0180283 -0.0566317
external PRESSURE = -2.2607898 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
-----------------------------------------------------------------------------------------------
0.344E+02 0.214E+02 -.172E+02 -.344E+02 -.199E+02 0.175E+02 0.300E-01 -.143E+01 -.371E+00 -.237E-02 -.123E-03 0.118E-02
-.316E+02 -.805E+01 -.267E+02 0.308E+02 0.855E+01 0.256E+02 0.807E+00 -.489E+00 0.115E+01 0.477E-02 0.137E-02 0.113E-02
0.611E+02 0.346E+02 0.593E+02 -.543E+02 -.349E+02 -.527E+02 -.677E+01 0.369E+00 -.664E+01 0.366E-02 0.826E-03 0.165E-02
0.974E+01 -.922E+02 -.990E+02 -.103E+02 0.933E+02 0.101E+03 0.541E+00 -.114E+01 -.219E+01 -.773E-03 0.548E-03 0.108E-02
0.967E+02 -.640E+01 0.232E+02 -.992E+02 0.669E+01 -.234E+02 0.248E+01 -.279E+00 0.102E+00 -.139E-02 0.635E-03 -.517E-03
-.271E+02 0.135E+03 -.126E+02 0.277E+02 -.137E+03 0.127E+02 -.586E+00 0.202E+01 -.149E+00 -.795E-03 -.288E-03 0.706E-03
-.525E+02 0.155E+01 0.120E+03 0.525E+02 -.187E+01 -.122E+03 -.377E-01 0.318E+00 0.215E+01 0.395E-02 0.105E-02 0.639E-03
-.842E+02 -.597E+02 -.357E+02 0.861E+02 0.601E+02 0.361E+02 -.193E+01 -.429E+00 -.373E+00 0.369E-03 0.502E-03 -.136E-02
0.449E+02 0.481E+02 -.123E+03 -.455E+02 -.488E+02 0.125E+03 0.611E+00 0.656E+00 -.234E+01 0.144E-02 0.403E-03 0.239E-03
-.115E+03 -.928E+02 0.785E+02 0.150E+03 0.867E+02 -.654E+02 -.351E+02 0.610E+01 -.130E+02 -.232E-02 0.114E-02 0.331E-02
0.194E+02 -.459E+02 -.137E+02 -.212E+02 0.484E+02 0.141E+02 0.183E+01 -.250E+01 -.357E+00 -.369E-03 0.154E-03 0.199E-03
-.209E+02 -.695E+01 -.455E+02 0.228E+02 0.647E+01 0.480E+02 -.189E+01 0.474E+00 -.251E+01 -.202E-03 -.315E-04 0.479E-03
0.178E+02 -.384E+02 0.441E+01 -.185E+02 0.414E+02 -.447E+01 0.792E+00 -.299E+01 0.640E-01 -.356E-03 0.269E-04 -.363E-04
0.176E+02 0.179E+02 -.267E+02 -.191E+02 -.193E+02 0.290E+02 0.161E+01 0.143E+01 -.224E+01 -.589E-03 0.290E-03 -.205E-03
0.157E+02 0.153E+02 0.384E+02 -.165E+02 -.166E+02 -.411E+02 0.784E+00 0.129E+01 0.266E+01 -.315E-03 0.106E-03 0.686E-04
-.179E+02 0.260E+02 0.283E+02 0.198E+02 -.265E+02 -.306E+02 -.191E+01 0.511E+00 0.234E+01 -.393E-03 -.143E-03 0.186E-03
0.204E+02 0.409E+02 0.722E+00 -.227E+02 -.430E+02 -.899E+00 0.231E+01 0.202E+01 0.187E+00 -.110E-03 -.105E-03 -.697E-04
-.159E+02 0.227E+02 -.358E+02 0.174E+02 -.231E+02 0.385E+02 -.153E+01 0.449E+00 -.264E+01 -.113E-03 0.230E-04 0.260E-03
0.230E+02 -.374E+02 0.958E+02 -.257E+02 0.396E+02 -.103E+03 0.273E+01 -.222E+01 0.750E+01 -.212E-03 0.312E-04 0.611E-03
-.108E+02 -.339E+02 0.357E+02 0.115E+02 0.364E+02 -.373E+02 -.757E+00 -.253E+01 0.158E+01 0.995E-03 0.233E-03 0.139E-03
-.201E+02 0.355E+02 0.313E+02 0.214E+02 -.380E+02 -.326E+02 -.128E+01 0.244E+01 0.135E+01 0.767E-03 0.385E-04 0.381E-04
-.181E+02 -.157E+02 0.288E+02 0.194E+02 0.163E+02 -.314E+02 -.136E+01 -.577E+00 0.263E+01 0.408E-04 0.255E-03 -.289E-03
-.217E+02 0.181E+02 -.273E+02 0.235E+02 -.199E+02 0.289E+02 -.181E+01 0.187E+01 -.166E+01 0.474E-03 0.405E-03 -.681E-03
-.406E+01 -.401E+02 -.229E+02 0.379E+01 0.427E+02 0.245E+02 0.251E+00 -.263E+01 -.151E+01 0.175E-03 -.226E-03 -.341E-03
0.280E+02 -.156E+02 -.257E+02 -.306E+02 0.172E+02 0.262E+02 0.257E+01 -.161E+01 -.445E+00 0.218E-03 0.106E-03 0.284E-03
-.122E+02 0.375E+01 -.446E+02 0.139E+02 -.351E+01 0.471E+02 -.168E+01 -.239E+00 -.250E+01 -.130E-04 0.945E-04 -.141E-03
0.933E+01 0.441E+02 -.135E+02 -.101E+02 -.471E+02 0.131E+02 0.754E+00 0.294E+01 0.369E+00 0.182E-03 0.719E-04 0.165E-03
0.327E+02 0.710E+02 0.384E+02 -.354E+02 -.773E+02 -.412E+02 0.272E+01 0.621E+01 0.276E+01 0.144E-03 -.693E-03 -.681E-04
0.515E+02 -.476E+02 0.227E+01 -.566E+02 0.527E+02 -.138E+01 0.511E+01 -.509E+01 -.887E+00 0.619E-04 -.159E-03 0.159E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.495E+01 0.150E+02 -.853E-13 0.284E-13 0.153E-13 -.308E+02 0.496E+01 -.150E+02 0.693E-02 0.654E-02 0.880E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.76118 5.86160 6.28241 0.022066 -0.001036 -0.007012
11.71371 5.59352 6.56669 -0.028810 0.015543 -0.012372
9.43518 5.08073 4.97014 0.062741 0.082801 0.031587
4.79245 7.24066 6.52312 0.033479 0.008033 -0.037184
2.03630 5.98815 5.99078 0.031578 0.002308 -0.012321
4.43375 4.24061 6.34076 0.006550 0.005248 -0.009225
11.12635 5.38508 4.93201 -0.036292 -0.004138 -0.000322
13.25949 6.32682 6.89689 -0.034176 0.002084 0.023793
10.74937 4.98510 7.89462 -0.010363 -0.004489 0.010414
5.88612 7.47388 5.28962 0.015102 -0.012205 0.026071
3.91095 8.43280 6.68700 0.000663 -0.009117 0.013854
5.67597 7.00968 7.69703 0.002742 -0.001459 0.005004
1.66863 7.43362 5.96014 0.012933 0.004956 -0.004792
1.27372 5.30018 7.07121 0.068152 -0.008910 -0.011778
1.66580 5.35616 4.68777 0.005842 0.001059 -0.008664
5.36763 3.99130 5.20146 0.004644 -0.009104 -0.001418
3.29499 3.27777 6.24737 0.007226 0.004150 0.010153
5.17749 4.02569 7.61736 0.003923 -0.003150 -0.000350
5.53787 7.73293 4.42156 -0.000443 -0.001540 -0.015223
11.49819 6.61836 4.17419 -0.001808 0.001273 -0.004055
11.73891 4.18852 4.27811 -0.015498 -0.002417 -0.003403
13.93527 6.59756 5.58750 -0.005090 -0.014053 0.015421
14.13005 5.42045 7.70047 -0.085232 -0.007396 0.029314
13.13268 7.61812 7.63995 -0.011047 0.016626 -0.003759
9.50001 5.77239 8.11254 -0.007344 0.001580 -0.003913
11.59921 5.11628 9.12099 -0.000792 0.000981 -0.003385
10.38649 3.54796 7.71363 0.003743 -0.004234 0.003098
9.05728 4.22451 4.58321 -0.057486 -0.068772 -0.036487
8.72149 5.79521 5.08852 0.012997 0.005378 0.006951
-----------------------------------------------------------------------------------
total drift: -0.001539 0.020828 -0.010560
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4846132691 eV
energy without entropy= -134.5001504842 energy(sigma->0) = -134.48979234
d Force = 0.7583532E-03[ 0.326E-03, 0.119E-02] d Energy = 0.7738625E-03-0.155E-04
d Force =-0.1809354E+00[-0.182E+00,-0.180E+00] d Ewald =-0.1809337E+00-0.173E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.226E-02 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 63.2654
eigenvalue spectrum of G is251.5319 1.1741 0.1777 0.1777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1706787E-02 (-0.1214629E-01)
number of electron 64.0000052 magnetization
augmentation part 0.4913855 magnetization
free energy = -0.134486326076E+03 energy without entropy= -0.134501860535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.1599267E-03 (-0.2560307E-03)
number of electron 64.0000052 magnetization
augmentation part 0.4918331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
0.9384
free energy = -0.134486486003E+03 energy without entropy= -0.134501917780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.2679385E-04 (-0.9360396E-05)
number of electron 64.0000052 magnetization
augmentation part 0.4919778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
1.0389 2.0423
free energy = -0.134486459209E+03 energy without entropy= -0.134501819162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) : 0.6812851E-05 (-0.9530800E-05)
number of electron 64.0000052 magnetization
augmentation part 0.4919778 magnetization
free energy = -0.134486452396E+03 energy without entropy= -0.134501784601E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3268 2 -71.9450 3 -72.2319 4 -93.2248 5 -92.8871
6 -92.9970 7 -92.7695 8 -92.6888 9 -92.6279 10 -80.0677
11 -40.1033 12 -40.0446 13 -40.1473 14 -40.0005 15 -40.0100
16 -40.1159 17 -40.2571 18 -40.1457 19 -44.4153 20 -39.6876
21 -39.7111 22 -39.9954 23 -39.8345 24 -39.8254 25 -39.7355
26 -39.8058 27 -39.7831 28 -42.9372 29 -42.8556
E-fermi : -5.0848 XC(G=0): -1.8787 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4424 2.00000
2 -20.4030 2.00000
3 -20.0925 2.00000
4 -19.6222 2.00000
5 -13.4823 2.00000
6 -12.9902 2.00000
7 -12.7859 2.00000
8 -12.7053 2.00000
9 -12.1311 2.00000
10 -11.4205 2.00000
11 -11.2435 2.00000
12 -10.7016 2.00000
13 -9.4064 2.00000
14 -9.2854 2.00000
15 -9.0494 2.00000
16 -8.8875 2.00000
17 -8.6678 2.00000
18 -8.4528 2.00000
19 -8.1367 2.00000
20 -8.0497 2.00000
21 -7.7886 2.00000
22 -7.6463 2.00000
23 -7.4136 2.00000
24 -7.3055 2.00000
25 -7.2749 2.00000
26 -7.2005 2.00000
27 -7.1061 2.00000
28 -6.9759 2.00000
29 -6.8094 2.00000
30 -5.7650 2.00002
31 -5.5003 2.01236
32 -5.2480 1.98802
33 -0.5680 -0.00000
34 -0.2946 -0.00000
35 -0.0379 -0.00000
36 0.0416 -0.00000
37 0.1310 -0.00000
38 0.4413 0.00000
39 0.5100 0.00000
40 0.6597 0.00000
41 0.7135 0.00000
42 0.7987 0.00000
43 0.8660 0.00000
44 0.9512 0.00000
45 1.0576 0.00000
46 1.1497 0.00000
47 1.1999 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4422 2.00000
2 -20.4030 2.00000
3 -20.0924 2.00000
4 -19.6222 2.00000
5 -13.4822 2.00000
6 -12.9902 2.00000
7 -12.7859 2.00000
8 -12.7053 2.00000
9 -12.1310 2.00000
10 -11.4202 2.00000
11 -11.2433 2.00000
12 -10.7014 2.00000
13 -9.4063 2.00000
14 -9.2853 2.00000
15 -9.0493 2.00000
16 -8.8874 2.00000
17 -8.6677 2.00000
18 -8.4528 2.00000
19 -8.1366 2.00000
20 -8.0497 2.00000
21 -7.7887 2.00000
22 -7.6463 2.00000
23 -7.4134 2.00000
24 -7.3054 2.00000
25 -7.2749 2.00000
26 -7.2003 2.00000
27 -7.1060 2.00000
28 -6.9757 2.00000
29 -6.8095 2.00000
30 -5.7649 2.00002
31 -5.5000 2.01242
32 -5.2478 1.98760
33 -0.5717 -0.00000
34 -0.2140 -0.00000
35 -0.0334 -0.00000
36 0.0716 -0.00000
37 0.1292 -0.00000
38 0.4459 0.00000
39 0.4938 0.00000
40 0.6624 0.00000
41 0.7386 0.00000
42 0.7936 0.00000
43 0.8945 0.00000
44 0.9322 0.00000
45 0.9706 0.00000
46 1.0193 0.00000
47 1.1228 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4423 2.00000
2 -20.4030 2.00000
3 -20.0924 2.00000
4 -19.6222 2.00000
5 -13.4821 2.00000
6 -12.9902 2.00000
7 -12.7859 2.00000
8 -12.7053 2.00000
9 -12.1310 2.00000
10 -11.4203 2.00000
11 -11.2434 2.00000
12 -10.7015 2.00000
13 -9.4062 2.00000
14 -9.2853 2.00000
15 -9.0493 2.00000
16 -8.8873 2.00000
17 -8.6677 2.00000
18 -8.4528 2.00000
19 -8.1366 2.00000
20 -8.0497 2.00000
21 -7.7885 2.00000
22 -7.6463 2.00000
23 -7.4134 2.00000
24 -7.3055 2.00000
25 -7.2750 2.00000
26 -7.2005 2.00000
27 -7.1062 2.00000
28 -6.9759 2.00000
29 -6.8094 2.00000
30 -5.7646 2.00002
31 -5.4997 2.01248
32 -5.2478 1.98748
33 -0.5746 -0.00000
34 -0.2747 -0.00000
35 0.0064 -0.00000
36 0.0916 -0.00000
37 0.1562 -0.00000
38 0.3680 0.00000
39 0.5370 0.00000
40 0.6009 0.00000
41 0.7026 0.00000
42 0.7504 0.00000
43 0.8873 0.00000
44 0.9780 0.00000
45 1.0261 0.00000
46 1.1582 0.00000
47 1.1834 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4422 2.00000
2 -20.4030 2.00000
3 -20.0924 2.00000
4 -19.6222 2.00000
5 -13.4821 2.00000
6 -12.9901 2.00000
7 -12.7858 2.00000
8 -12.7053 2.00000
9 -12.1310 2.00000
10 -11.4201 2.00000
11 -11.2432 2.00000
12 -10.7013 2.00000
13 -9.4062 2.00000
14 -9.2852 2.00000
15 -9.0492 2.00000
16 -8.8873 2.00000
17 -8.6676 2.00000
18 -8.4527 2.00000
19 -8.1364 2.00000
20 -8.0496 2.00000
21 -7.7887 2.00000
22 -7.6463 2.00000
23 -7.4133 2.00000
24 -7.3054 2.00000
25 -7.2749 2.00000
26 -7.2005 2.00000
27 -7.1061 2.00000
28 -6.9758 2.00000
29 -6.8094 2.00000
30 -5.7646 2.00002
31 -5.4996 2.01250
32 -5.2476 1.98707
33 -0.5776 -0.00000
34 -0.2061 -0.00000
35 0.0025 -0.00000
36 0.0972 -0.00000
37 0.2232 -0.00000
38 0.4173 0.00000
39 0.4970 0.00000
40 0.6118 0.00000
41 0.6791 0.00000
42 0.8350 0.00000
43 0.8517 0.00000
44 0.9410 0.00000
45 1.0075 0.00000
46 1.0214 0.00000
47 1.0793 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
13.787 16.552 0.000 -0.000 -0.000 0.001 0.000 -0.000
16.552 19.874 0.000 -0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.013
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.013 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.951 -0.006 -0.002
0.000 0.000 -0.004 -9.779 -0.013 -0.006 -12.833 -0.021
-0.000 -0.000 -0.001 -0.013 -9.855 -0.002 -0.021 -12.950
total augmentation occupancy for first ion, spin component: 1
7.523 -3.444 -0.022 -0.004 0.013 0.005 -0.001 -0.005
-3.444 1.654 0.030 0.008 -0.008 -0.004 0.000 0.003
-0.022 0.030 2.361 0.013 0.023 -0.433 -0.008 -0.006
-0.004 0.008 0.013 2.059 0.054 -0.008 -0.244 -0.033
0.013 -0.008 0.023 0.054 2.354 -0.006 -0.033 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.000 -0.008 -0.244 -0.033 0.002 0.033 0.010
-0.005 0.003 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ 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 2157.20966 -229.04172 -245.07483 230.60302 -66.53361 8.19621
Hartree 2499.13488 481.09964 443.13639 133.60233 -51.14535 1.10227
E(xc) -230.19900 -230.94735 -230.86893 0.20526 -0.01914 0.11195
Local -5296.23883 -906.40927 -851.77644 -360.63008 118.28563 -4.19767
n-local 108.67560 106.84857 104.59651 1.29673 0.60376 0.28904
augment -20.33635 -20.10462 -20.92884 0.07688 0.22158 -0.27189
Kinetic 773.68854 789.76939 792.32295 -5.02520 -1.42806 -5.33422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5961984 -3.3160682 -3.1239066 0.1289461 -0.0151955 -0.1043065
in kB -1.9257269 -2.4596895 -2.3171539 0.0956456 -0.0112712 -0.0773692
external PRESSURE = -2.2341901 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
-----------------------------------------------------------------------------------------------
0.344E+02 0.213E+02 -.172E+02 -.344E+02 -.199E+02 0.176E+02 0.165E-01 -.143E+01 -.434E+00 0.697E-02 0.648E-03 -.156E-02
-.316E+02 -.823E+01 -.268E+02 0.308E+02 0.876E+01 0.256E+02 0.855E+00 -.517E+00 0.117E+01 -.949E-02 0.267E-02 -.938E-03
0.613E+02 0.349E+02 0.595E+02 -.545E+02 -.353E+02 -.529E+02 -.683E+01 0.378E+00 -.663E+01 0.313E-02 0.741E-02 0.418E-02
0.993E+01 -.923E+02 -.989E+02 -.104E+02 0.934E+02 0.101E+03 0.485E+00 -.114E+01 -.218E+01 0.867E-02 0.882E-03 -.563E-02
0.969E+02 -.653E+01 0.234E+02 -.994E+02 0.679E+01 -.235E+02 0.247E+01 -.255E+00 0.667E-01 0.187E-02 0.855E-03 -.155E-02
-.270E+02 0.135E+03 -.125E+02 0.276E+02 -.137E+03 0.127E+02 -.584E+00 0.202E+01 -.155E+00 0.274E-02 0.170E-02 -.910E-03
-.528E+02 0.157E+01 0.120E+03 0.528E+02 -.190E+01 -.122E+03 0.302E-01 0.335E+00 0.210E+01 -.362E-02 0.130E-02 0.359E-02
-.843E+02 -.598E+02 -.358E+02 0.862E+02 0.602E+02 0.361E+02 -.194E+01 -.401E+00 -.374E+00 -.362E-02 0.966E-03 0.552E-03
0.448E+02 0.482E+02 -.123E+03 -.454E+02 -.488E+02 0.125E+03 0.617E+00 0.651E+00 -.235E+01 -.170E-02 0.129E-02 -.140E-02
-.115E+03 -.928E+02 0.786E+02 0.150E+03 0.867E+02 -.657E+02 -.352E+02 0.613E+01 -.129E+02 0.157E-01 -.517E-02 0.557E-02
0.194E+02 -.459E+02 -.138E+02 -.213E+02 0.483E+02 0.141E+02 0.183E+01 -.250E+01 -.364E+00 0.847E-03 0.161E-03 -.308E-03
-.208E+02 -.695E+01 -.456E+02 0.227E+02 0.647E+01 0.481E+02 -.188E+01 0.477E+00 -.251E+01 0.677E-03 0.151E-03 -.115E-02
0.178E+02 -.384E+02 0.438E+01 -.186E+02 0.414E+02 -.445E+01 0.795E+00 -.299E+01 0.611E-01 0.365E-03 0.382E-03 -.280E-03
0.177E+02 0.179E+02 -.268E+02 -.192E+02 -.193E+02 0.290E+02 0.161E+01 0.144E+01 -.225E+01 0.680E-04 0.189E-03 -.200E-03
0.157E+02 0.153E+02 0.384E+02 -.165E+02 -.166E+02 -.411E+02 0.790E+00 0.129E+01 0.266E+01 0.489E-03 0.766E-04 -.248E-03
-.179E+02 0.261E+02 0.283E+02 0.198E+02 -.266E+02 -.306E+02 -.191E+01 0.513E+00 0.234E+01 0.458E-03 0.628E-03 -.474E-04
0.204E+02 0.409E+02 0.690E+00 -.227E+02 -.430E+02 -.866E+00 0.232E+01 0.202E+01 0.184E+00 0.486E-03 -.641E-04 -.234E-03
-.159E+02 0.227E+02 -.359E+02 0.174E+02 -.231E+02 0.385E+02 -.153E+01 0.451E+00 -.264E+01 0.495E-03 0.315E-03 -.229E-03
0.231E+02 -.374E+02 0.958E+02 -.258E+02 0.396E+02 -.103E+03 0.273E+01 -.222E+01 0.748E+01 0.283E-02 -.153E-02 0.478E-02
-.108E+02 -.339E+02 0.357E+02 0.116E+02 0.364E+02 -.373E+02 -.758E+00 -.252E+01 0.158E+01 -.880E-03 0.126E-03 0.530E-03
-.201E+02 0.355E+02 0.313E+02 0.214E+02 -.380E+02 -.326E+02 -.128E+01 0.244E+01 0.135E+01 -.563E-03 0.753E-04 0.282E-03
-.182E+02 -.157E+02 0.287E+02 0.195E+02 0.162E+02 -.314E+02 -.136E+01 -.573E+00 0.263E+01 -.403E-03 0.612E-03 -.298E-03
-.218E+02 0.181E+02 -.273E+02 0.235E+02 -.200E+02 0.290E+02 -.180E+01 0.187E+01 -.166E+01 -.102E-04 0.249E-03 -.153E-04
-.410E+01 -.401E+02 -.229E+02 0.384E+01 0.427E+02 0.244E+02 0.246E+00 -.264E+01 -.151E+01 -.536E-03 -.748E-05 0.244E-03
0.280E+02 -.156E+02 -.257E+02 -.306E+02 0.172E+02 0.262E+02 0.257E+01 -.161E+01 -.442E+00 -.144E-03 0.205E-03 -.380E-03
-.122E+02 0.376E+01 -.446E+02 0.139E+02 -.351E+01 0.471E+02 -.169E+01 -.240E+00 -.250E+01 -.493E-03 0.120E-03 0.125E-03
0.930E+01 0.442E+02 -.135E+02 -.101E+02 -.471E+02 0.131E+02 0.752E+00 0.294E+01 0.370E+00 -.470E-03 0.199E-03 -.534E-04
0.327E+02 0.708E+02 0.383E+02 -.355E+02 -.770E+02 -.410E+02 0.272E+01 0.616E+01 0.273E+01 -.129E-04 0.153E-03 0.232E-03
0.515E+02 -.476E+02 0.224E+01 -.566E+02 0.527E+02 -.134E+01 0.511E+01 -.510E+01 -.892E+00 -.284E-03 0.884E-03 0.502E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.501E+01 0.151E+02 0.171E-12 -.426E-13 0.866E-14 -.308E+02 0.500E+01 -.151E+02 0.236E-01 0.155E-01 0.517E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.76302 5.86176 6.28199 0.030986 0.014793 -0.016130
11.71107 5.59464 6.56601 -0.014920 0.014871 0.017886
9.43593 5.08124 4.97016 -0.029735 -0.026122 -0.013131
4.79480 7.24140 6.52169 -0.011122 -0.012940 0.001517
2.03891 5.98875 5.98934 0.028107 -0.000924 -0.007761
4.43449 4.24077 6.34041 0.005479 0.002374 -0.004381
11.12524 5.38525 4.93199 0.001968 0.003620 -0.020954
13.25660 6.32746 6.89775 -0.033632 -0.000172 0.020067
10.74861 4.98488 7.89528 -0.007690 0.000440 -0.008715
5.88781 7.47323 5.28936 0.019249 0.009056 -0.017146
3.91102 8.43180 6.68819 0.008201 -0.007075 0.005857
5.67562 7.00963 7.69683 0.013808 -0.000309 0.009897
1.66973 7.43375 5.95981 0.014724 0.007337 -0.005867
1.27960 5.29945 7.07018 0.051446 -0.012171 -0.002098
1.66623 5.35627 4.68730 0.009636 0.002569 -0.012484
5.36795 3.99059 5.20139 0.008967 -0.010182 -0.005615
3.29568 3.27816 6.24823 0.004615 0.003049 0.007726
5.17757 4.02549 7.61697 0.009418 -0.002838 0.004269
5.53827 7.73246 4.42150 0.009862 -0.004216 -0.006969
11.49814 6.61854 4.17382 -0.002631 -0.003927 -0.001480
11.73736 4.18848 4.27791 -0.011908 -0.001693 -0.001961
13.93455 6.59625 5.58955 -0.000890 -0.011947 0.009790
14.12305 5.41962 7.70310 -0.071341 -0.009676 0.033557
13.13185 7.61949 7.63974 -0.014128 0.017660 -0.002725
9.49953 5.77253 8.11214 -0.010509 0.000126 0.001468
11.59919 5.11634 9.12075 0.001343 0.002600 0.000131
10.38682 3.54759 7.71390 0.002815 -0.004731 0.004661
9.05493 4.22395 4.58260 -0.013593 0.014938 0.000637
8.72292 5.79588 5.08916 0.001475 0.015487 0.009955
-----------------------------------------------------------------------------------
total drift: -0.021377 0.012052 -0.018865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4864523963 eV
energy without entropy= -134.5017846010 energy(sigma->0) = -134.49156313
d Force = 0.1795332E-02[ 0.139E-02, 0.220E-02] d Energy = 0.1839127E-02-0.438E-04
d Force =-0.6763280E+00[-0.677E+00,-0.675E+00] d Ewald =-0.6763291E+00 0.108E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.992E-03 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 55.5800
eigenvalue spectrum of G is267.0050 9.3792 0.6053 0.6053 0.3052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9642773E-03 (-0.5975385E-02)
number of electron 64.0000051 magnetization
augmentation part 0.4915760 magnetization
free energy = -0.134487423486E+03 energy without entropy= -0.134502872382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8867470E-04 (-0.1222408E-03)
number of electron 64.0000051 magnetization
augmentation part 0.4919536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9536
0.9536
free energy = -0.134487512161E+03 energy without entropy= -0.134502972576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) : 0.1253490E-04 (-0.3274977E-05)
number of electron 64.0000051 magnetization
augmentation part 0.4920029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
1.0273 2.0758
free energy = -0.134487499626E+03 energy without entropy= -0.134502947776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.2073813E-05 (-0.3856957E-05)
number of electron 64.0000051 magnetization
augmentation part 0.4920029 magnetization
free energy = -0.134487497552E+03 energy without entropy= -0.134502937546E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3272 2 -71.9457 3 -72.2305 4 -93.2242 5 -92.8890
6 -92.9989 7 -92.7723 8 -92.6865 9 -92.6272 10 -80.0698
11 -40.1041 12 -40.0402 13 -40.1464 14 -40.0010 15 -40.0103
16 -40.1163 17 -40.2588 18 -40.1445 19 -44.4144 20 -39.6931
21 -39.7146 22 -39.9903 23 -39.8338 24 -39.8238 25 -39.7346
26 -39.8037 27 -39.7837 28 -42.9386 29 -42.8539
E-fermi : -5.0861 XC(G=0): -1.8778 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4418 2.00000
2 -20.4020 2.00000
3 -20.0982 2.00000
4 -19.6238 2.00000
5 -13.4814 2.00000
6 -12.9906 2.00000
7 -12.7862 2.00000
8 -12.7050 2.00000
9 -12.1322 2.00000
10 -11.4202 2.00000
11 -11.2443 2.00000
12 -10.7024 2.00000
13 -9.4053 2.00000
14 -9.2858 2.00000
15 -9.0504 2.00000
16 -8.8880 2.00000
17 -8.6696 2.00000
18 -8.4532 2.00000
19 -8.1366 2.00000
20 -8.0506 2.00000
21 -7.7892 2.00000
22 -7.6456 2.00000
23 -7.4127 2.00000
24 -7.3056 2.00000
25 -7.2766 2.00000
26 -7.1998 2.00000
27 -7.1077 2.00000
28 -6.9750 2.00000
29 -6.8100 2.00000
30 -5.7675 2.00002
31 -5.4995 2.01279
32 -5.2491 1.98759
33 -0.5680 -0.00000
34 -0.2944 -0.00000
35 -0.0372 -0.00000
36 0.0428 -0.00000
37 0.1314 -0.00000
38 0.4423 0.00000
39 0.5098 0.00000
40 0.6600 0.00000
41 0.7139 0.00000
42 0.7997 0.00000
43 0.8668 0.00000
44 0.9495 0.00000
45 1.0581 0.00000
46 1.1497 0.00000
47 1.1989 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4416 2.00000
2 -20.4020 2.00000
3 -20.0982 2.00000
4 -19.6238 2.00000
5 -13.4814 2.00000
6 -12.9906 2.00000
7 -12.7862 2.00000
8 -12.7050 2.00000
9 -12.1321 2.00000
10 -11.4199 2.00000
11 -11.2442 2.00000
12 -10.7023 2.00000
13 -9.4052 2.00000
14 -9.2856 2.00000
15 -9.0504 2.00000
16 -8.8879 2.00000
17 -8.6694 2.00000
18 -8.4532 2.00000
19 -8.1365 2.00000
20 -8.0506 2.00000
21 -7.7893 2.00000
22 -7.6456 2.00000
23 -7.4125 2.00000
24 -7.3055 2.00000
25 -7.2766 2.00000
26 -7.1996 2.00000
27 -7.1076 2.00000
28 -6.9748 2.00000
29 -6.8100 2.00000
30 -5.7673 2.00002
31 -5.4992 2.01285
32 -5.2489 1.98717
33 -0.5717 -0.00000
34 -0.2138 -0.00000
35 -0.0328 -0.00000
36 0.0722 -0.00000
37 0.1302 -0.00000
38 0.4461 0.00000
39 0.4944 0.00000
40 0.6624 0.00000
41 0.7385 0.00000
42 0.7955 0.00000
43 0.8951 0.00000
44 0.9337 0.00000
45 0.9692 0.00000
46 1.0191 0.00000
47 1.1238 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4417 2.00000
2 -20.4020 2.00000
3 -20.0982 2.00000
4 -19.6238 2.00000
5 -13.4813 2.00000
6 -12.9905 2.00000
7 -12.7861 2.00000
8 -12.7050 2.00000
9 -12.1321 2.00000
10 -11.4200 2.00000
11 -11.2442 2.00000
12 -10.7023 2.00000
13 -9.4051 2.00000
14 -9.2857 2.00000
15 -9.0504 2.00000
16 -8.8878 2.00000
17 -8.6694 2.00000
18 -8.4532 2.00000
19 -8.1365 2.00000
20 -8.0505 2.00000
21 -7.7891 2.00000
22 -7.6455 2.00000
23 -7.4126 2.00000
24 -7.3056 2.00000
25 -7.2767 2.00000
26 -7.1998 2.00000
27 -7.1077 2.00000
28 -6.9749 2.00000
29 -6.8099 2.00000
30 -5.7670 2.00002
31 -5.4990 2.01291
32 -5.2488 1.98705
33 -0.5746 -0.00000
34 -0.2744 -0.00000
35 0.0071 -0.00000
36 0.0923 -0.00000
37 0.1569 -0.00000
38 0.3681 0.00000
39 0.5379 0.00000
40 0.6011 0.00000
41 0.7027 0.00000
42 0.7514 0.00000
43 0.8880 0.00000
44 0.9793 0.00000
45 1.0274 0.00000
46 1.1572 0.00000
47 1.1829 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4416 2.00000
2 -20.4020 2.00000
3 -20.0982 2.00000
4 -19.6237 2.00000
5 -13.4812 2.00000
6 -12.9905 2.00000
7 -12.7860 2.00000
8 -12.7050 2.00000
9 -12.1321 2.00000
10 -11.4198 2.00000
11 -11.2441 2.00000
12 -10.7021 2.00000
13 -9.4051 2.00000
14 -9.2856 2.00000
15 -9.0503 2.00000
16 -8.8877 2.00000
17 -8.6694 2.00000
18 -8.4532 2.00000
19 -8.1363 2.00000
20 -8.0505 2.00000
21 -7.7893 2.00000
22 -7.6456 2.00000
23 -7.4124 2.00000
24 -7.3055 2.00000
25 -7.2766 2.00000
26 -7.1997 2.00000
27 -7.1076 2.00000
28 -6.9748 2.00000
29 -6.8099 2.00000
30 -5.7670 2.00002
31 -5.4989 2.01293
32 -5.2487 1.98664
33 -0.5777 -0.00000
34 -0.2058 -0.00000
35 0.0033 -0.00000
36 0.0974 -0.00000
37 0.2238 -0.00000
38 0.4181 0.00000
39 0.4983 0.00000
40 0.6132 0.00000
41 0.6790 0.00000
42 0.8325 0.00000
43 0.8527 0.00000
44 0.9418 0.00000
45 1.0075 0.00000
46 1.0202 0.00000
47 1.0802 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 0.000 -0.000
16.553 19.874 0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
0.000 0.000 -0.004 -9.779 -0.014 -0.006 -12.832 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.950
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.021 -0.004 0.013 0.005 -0.001 -0.005
-3.446 1.655 0.030 0.008 -0.008 -0.004 0.000 0.003
-0.021 0.030 2.362 0.014 0.023 -0.433 -0.008 -0.006
-0.004 0.008 0.014 2.059 0.054 -0.008 -0.244 -0.033
0.013 -0.008 0.023 0.054 2.355 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.000 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.005 0.003 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ 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 2156.45219 -228.36012 -244.89145 230.91431 -66.46391 8.35986
Hartree 2498.65226 481.36170 443.47613 133.62853 -51.11841 1.18381
E(xc) -230.20280 -230.95018 -230.86871 0.20487 -0.01874 0.11259
Local -5295.00441 -907.30310 -852.32579 -360.94107 118.20908 -4.42333
n-local 108.66483 106.88854 104.56065 1.32335 0.59966 0.28273
augment -20.33539 -20.10640 -20.92557 0.07534 0.22108 -0.27256
Kinetic 773.76360 789.73704 792.34264 -5.04589 -1.44284 -5.34550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5404422 -3.2632310 -3.1628057 0.1594359 -0.0140832 -0.1023813
in kB -1.8843699 -2.4204975 -2.3460072 0.1182613 -0.0104462 -0.0759412
external PRESSURE = -2.2169582 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
-----------------------------------------------------------------------------------------------
0.344E+02 0.214E+02 -.171E+02 -.344E+02 -.199E+02 0.175E+02 0.322E-02 -.144E+01 -.437E+00 0.610E-02 0.378E-02 -.184E-02
-.315E+02 -.835E+01 -.267E+02 0.306E+02 0.889E+01 0.255E+02 0.870E+00 -.533E+00 0.117E+01 -.167E-02 0.284E-02 0.529E-02
0.612E+02 0.351E+02 0.596E+02 -.544E+02 -.355E+02 -.530E+02 -.681E+01 0.419E+00 -.663E+01 -.223E-02 -.134E-02 -.780E-03
0.980E+01 -.924E+02 -.989E+02 -.103E+02 0.935E+02 0.101E+03 0.545E+00 -.110E+01 -.219E+01 -.150E-02 -.377E-02 -.186E-02
0.971E+02 -.656E+01 0.235E+02 -.995E+02 0.681E+01 -.236E+02 0.246E+01 -.238E+00 0.461E-01 0.386E-02 0.242E-03 -.628E-03
-.269E+02 0.135E+03 -.126E+02 0.275E+02 -.137E+03 0.127E+02 -.581E+00 0.202E+01 -.155E+00 -.132E-03 0.333E-02 -.760E-03
-.529E+02 0.157E+01 0.120E+03 0.528E+02 -.191E+01 -.122E+03 0.272E-01 0.338E+00 0.213E+01 0.329E-03 0.406E-03 0.582E-03
-.845E+02 -.599E+02 -.358E+02 0.864E+02 0.602E+02 0.362E+02 -.191E+01 -.365E+00 -.389E+00 -.267E-02 -.232E-03 0.483E-03
0.448E+02 0.483E+02 -.123E+03 -.455E+02 -.489E+02 0.125E+03 0.606E+00 0.638E+00 -.232E+01 0.953E-03 0.118E-02 -.121E-02
-.115E+03 -.929E+02 0.786E+02 0.150E+03 0.867E+02 -.656E+02 -.352E+02 0.612E+01 -.130E+02 0.379E-02 -.147E-02 -.350E-02
0.194E+02 -.459E+02 -.138E+02 -.213E+02 0.483E+02 0.142E+02 0.183E+01 -.250E+01 -.367E+00 -.163E-03 -.337E-03 -.193E-03
-.208E+02 -.695E+01 -.456E+02 0.227E+02 0.648E+01 0.481E+02 -.188E+01 0.476E+00 -.251E+01 -.307E-03 -.370E-03 -.344E-03
0.178E+02 -.384E+02 0.437E+01 -.186E+02 0.414E+02 -.444E+01 0.797E+00 -.298E+01 0.601E-01 0.473E-03 0.557E-04 -.212E-03
0.177E+02 0.179E+02 -.268E+02 -.193E+02 -.193E+02 0.290E+02 0.160E+01 0.144E+01 -.225E+01 0.205E-03 0.536E-04 -.164E-03
0.158E+02 0.153E+02 0.384E+02 -.165E+02 -.166E+02 -.410E+02 0.793E+00 0.129E+01 0.266E+01 0.405E-03 -.738E-06 -.154E-03
-.179E+02 0.261E+02 0.283E+02 0.198E+02 -.266E+02 -.306E+02 -.191E+01 0.515E+00 0.234E+01 -.568E-04 0.366E-03 -.277E-04
0.204E+02 0.409E+02 0.668E+00 -.227E+02 -.430E+02 -.843E+00 0.232E+01 0.202E+01 0.182E+00 0.151E-03 -.191E-04 -.209E-03
-.158E+02 0.227E+02 -.359E+02 0.174E+02 -.232E+02 0.385E+02 -.153E+01 0.451E+00 -.264E+01 0.149E-04 0.212E-03 -.208E-03
0.231E+02 -.373E+02 0.958E+02 -.259E+02 0.396E+02 -.103E+03 0.274E+01 -.221E+01 0.748E+01 0.530E-03 -.505E-03 0.980E-03
-.108E+02 -.339E+02 0.357E+02 0.116E+02 0.364E+02 -.373E+02 -.759E+00 -.252E+01 0.158E+01 -.370E-04 0.222E-03 -.126E-03
-.202E+02 0.355E+02 0.312E+02 0.214E+02 -.380E+02 -.326E+02 -.127E+01 0.245E+01 0.135E+01 -.798E-05 -.110E-03 -.207E-03
-.182E+02 -.156E+02 0.287E+02 0.196E+02 0.162E+02 -.313E+02 -.136E+01 -.570E+00 0.263E+01 -.359E-03 0.241E-03 -.267E-03
-.218E+02 0.181E+02 -.273E+02 0.236E+02 -.200E+02 0.290E+02 -.180E+01 0.188E+01 -.167E+01 -.185E-03 0.795E-04 -.144E-03
-.414E+01 -.401E+02 -.229E+02 0.388E+01 0.428E+02 0.244E+02 0.243E+00 -.264E+01 -.151E+01 -.428E-03 -.280E-03 0.102E-03
0.280E+02 -.156E+02 -.258E+02 -.306E+02 0.172E+02 0.262E+02 0.257E+01 -.161E+01 -.442E+00 0.204E-03 0.145E-03 -.176E-03
-.122E+02 0.376E+01 -.446E+02 0.139E+02 -.352E+01 0.471E+02 -.169E+01 -.240E+00 -.250E+01 0.157E-04 0.186E-03 -.245E-03
0.928E+01 0.442E+02 -.135E+02 -.100E+02 -.471E+02 0.131E+02 0.750E+00 0.295E+01 0.370E+00 -.546E-04 0.321E-04 -.966E-04
0.328E+02 0.708E+02 0.383E+02 -.355E+02 -.770E+02 -.410E+02 0.273E+01 0.617E+01 0.274E+01 -.990E-04 -.152E-03 -.601E-04
0.514E+02 -.477E+02 0.218E+01 -.565E+02 0.528E+02 -.127E+01 0.510E+01 -.511E+01 -.898E+00 -.409E-03 -.383E-04 -.651E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.510E+01 0.151E+02 -.711E-13 -.426E-13 0.873E-13 -.308E+02 0.511E+01 -.151E+02 0.671E-02 0.475E-02 -.603E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.76467 5.86231 6.28131 0.014076 -0.008508 -0.022282
11.70971 5.59551 6.56639 -0.030401 0.010005 -0.013678
9.43526 5.08081 4.96983 -0.005504 -0.001401 -0.005623
4.79519 7.24120 6.52125 0.024542 0.004147 0.006323
2.04069 5.98891 5.98862 0.014996 0.006658 -0.011852
4.43491 4.24090 6.34014 0.014012 0.000307 -0.000601
11.12490 5.38540 4.93127 -0.012182 -0.002931 0.002519
13.25454 6.32766 6.89871 -0.014271 0.012548 0.012008
10.74811 4.98482 7.89520 -0.012567 -0.003246 0.001450
5.88902 7.47330 5.28880 0.009653 0.002769 -0.001647
3.91132 8.43124 6.68877 0.008046 -0.004524 0.002734
5.67598 7.00960 7.69710 0.010154 0.001333 0.001672
1.67059 7.43404 5.95951 0.016845 0.001467 -0.006022
1.28322 5.29880 7.06977 0.043769 -0.013577 0.001851
1.66670 5.35639 4.68672 0.013234 0.004273 -0.010260
5.36836 3.99002 5.20118 0.007512 -0.010025 -0.005051
3.29605 3.27838 6.24877 0.002382 0.004580 0.006056
5.17792 4.02532 7.61699 0.007572 -0.001015 0.000337
5.53869 7.73219 4.42117 0.011685 -0.004570 -0.007391
11.49803 6.61846 4.17365 -0.002052 0.000857 -0.005165
11.73646 4.18841 4.27779 -0.007298 -0.004400 -0.003286
13.93429 6.59543 5.59052 -0.005378 -0.013829 0.017562
14.11840 5.41902 7.70507 -0.061129 -0.012269 0.037296
13.13111 7.62053 7.63958 -0.015573 0.016609 -0.002740
9.49902 5.77258 8.11206 -0.010612 -0.002362 0.002594
11.59923 5.11645 9.12068 -0.002736 0.002522 -0.003911
10.38703 3.54731 7.71414 0.001866 -0.004230 0.003582
9.05363 4.22408 4.58235 -0.018199 0.007561 -0.004691
8.72348 5.79656 5.08969 -0.002443 0.011253 0.008218
-----------------------------------------------------------------------------------
total drift: -0.016546 0.008896 -0.010596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4874975525 eV
energy without entropy= -134.5029375458 energy(sigma->0) = -134.49264422
d Force = 0.1015018E-02[ 0.907E-03, 0.112E-02] d Energy = 0.1045156E-02-0.301E-04
d Force =-0.1075090E+00[-0.108E+00,-0.107E+00] d Ewald =-0.1075094E+00 0.332E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.721E-03 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 148.2581
eigenvalue spectrum of G is873.3095 13.8847 0.7592 0.7592 0.4179 0.4179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1903408E-02 (-0.3743597E-01)
number of electron 64.0000045 magnetization
augmentation part 0.4914208 magnetization
free energy = -0.134489403034E+03 energy without entropy= -0.134504857487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.4879240E-03 (-0.6663864E-03)
number of electron 64.0000045 magnetization
augmentation part 0.4918816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9781
0.9781
free energy = -0.134489890958E+03 energy without entropy= -0.134505291354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.7193958E-04 (-0.1679052E-04)
number of electron 64.0000045 magnetization
augmentation part 0.4919814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6011
1.0200 2.1821
free energy = -0.134489819018E+03 energy without entropy= -0.134505219943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.2181269E-04 (-0.1732854E-04)
number of electron 64.0000045 magnetization
augmentation part 0.4917066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
2.2383 0.9845 0.9845
free energy = -0.134489797206E+03 energy without entropy= -0.134505243054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2719414E-05 (-0.3650112E-05)
number of electron 64.0000045 magnetization
augmentation part 0.4917066 magnetization
free energy = -0.134489799925E+03 energy without entropy= -0.134505255374E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3287 2 -71.9437 3 -72.2270 4 -93.2266 5 -92.8902
6 -92.9972 7 -92.7681 8 -92.6887 9 -92.6271 10 -80.0698
11 -40.1053 12 -40.0478 13 -40.1514 14 -39.9983 15 -40.0098
16 -40.1141 17 -40.2533 18 -40.1441 19 -44.4086 20 -39.6885
21 -39.7121 22 -39.9901 23 -39.8356 24 -39.8298 25 -39.7343
26 -39.8020 27 -39.7868 28 -42.9394 29 -42.8488
E-fermi : -5.0848 XC(G=0): -1.8759 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4385 2.00000
2 -20.3997 2.00000
3 -20.1011 2.00000
4 -19.6208 2.00000
5 -13.4808 2.00000
6 -12.9900 2.00000
7 -12.7862 2.00000
8 -12.7021 2.00000
9 -12.1306 2.00000
10 -11.4185 2.00000
11 -11.2458 2.00000
12 -10.7039 2.00000
13 -9.4027 2.00000
14 -9.2828 2.00000
15 -9.0526 2.00000
16 -8.8871 2.00000
17 -8.6696 2.00000
18 -8.4523 2.00000
19 -8.1380 2.00000
20 -8.0469 2.00000
21 -7.7890 2.00000
22 -7.6433 2.00000
23 -7.4118 2.00000
24 -7.3089 2.00000
25 -7.2743 2.00000
26 -7.2027 2.00000
27 -7.1127 2.00000
28 -6.9741 2.00000
29 -6.8108 2.00000
30 -5.7672 2.00002
31 -5.4980 2.01285
32 -5.2478 1.98753
33 -0.5688 -0.00000
34 -0.2936 -0.00000
35 -0.0384 -0.00000
36 0.0428 -0.00000
37 0.1329 -0.00000
38 0.4425 0.00000
39 0.5117 0.00000
40 0.6589 0.00000
41 0.7134 0.00000
42 0.8009 0.00000
43 0.8676 0.00000
44 0.9459 0.00000
45 1.0578 0.00000
46 1.1487 0.00000
47 1.1991 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4384 2.00000
2 -20.3996 2.00000
3 -20.1010 2.00000
4 -19.6208 2.00000
5 -13.4808 2.00000
6 -12.9900 2.00000
7 -12.7861 2.00000
8 -12.7021 2.00000
9 -12.1305 2.00000
10 -11.4182 2.00000
11 -11.2456 2.00000
12 -10.7037 2.00000
13 -9.4026 2.00000
14 -9.2826 2.00000
15 -9.0525 2.00000
16 -8.8870 2.00000
17 -8.6694 2.00000
18 -8.4522 2.00000
19 -8.1379 2.00000
20 -8.0469 2.00000
21 -7.7891 2.00000
22 -7.6434 2.00000
23 -7.4116 2.00000
24 -7.3088 2.00000
25 -7.2743 2.00000
26 -7.2025 2.00000
27 -7.1126 2.00000
28 -6.9738 2.00000
29 -6.8108 2.00000
30 -5.7670 2.00002
31 -5.4977 2.01291
32 -5.2476 1.98712
33 -0.5725 -0.00000
34 -0.2132 -0.00000
35 -0.0339 -0.00000
36 0.0734 -0.00000
37 0.1302 -0.00000
38 0.4468 0.00000
39 0.4943 0.00000
40 0.6617 0.00000
41 0.7385 0.00000
42 0.7983 0.00000
43 0.8955 0.00000
44 0.9348 0.00000
45 0.9686 0.00000
46 1.0190 0.00000
47 1.1229 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4384 2.00000
2 -20.3996 2.00000
3 -20.1010 2.00000
4 -19.6208 2.00000
5 -13.4807 2.00000
6 -12.9900 2.00000
7 -12.7861 2.00000
8 -12.7021 2.00000
9 -12.1305 2.00000
10 -11.4183 2.00000
11 -11.2457 2.00000
12 -10.7037 2.00000
13 -9.4026 2.00000
14 -9.2827 2.00000
15 -9.0525 2.00000
16 -8.8869 2.00000
17 -8.6694 2.00000
18 -8.4522 2.00000
19 -8.1380 2.00000
20 -8.0469 2.00000
21 -7.7889 2.00000
22 -7.6433 2.00000
23 -7.4117 2.00000
24 -7.3089 2.00000
25 -7.2744 2.00000
26 -7.2027 2.00000
27 -7.1127 2.00000
28 -6.9740 2.00000
29 -6.8107 2.00000
30 -5.7668 2.00002
31 -5.4974 2.01297
32 -5.2476 1.98698
33 -0.5757 -0.00000
34 -0.2735 -0.00000
35 0.0065 -0.00000
36 0.0913 -0.00000
37 0.1587 -0.00000
38 0.3678 0.00000
39 0.5407 0.00000
40 0.6015 0.00000
41 0.7025 0.00000
42 0.7516 0.00000
43 0.8873 0.00000
44 0.9803 0.00000
45 1.0255 0.00000
46 1.1553 0.00000
47 1.1825 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4383 2.00000
2 -20.3996 2.00000
3 -20.1010 2.00000
4 -19.6207 2.00000
5 -13.4806 2.00000
6 -12.9899 2.00000
7 -12.7860 2.00000
8 -12.7021 2.00000
9 -12.1304 2.00000
10 -11.4181 2.00000
11 -11.2455 2.00000
12 -10.7035 2.00000
13 -9.4025 2.00000
14 -9.2825 2.00000
15 -9.0524 2.00000
16 -8.8868 2.00000
17 -8.6694 2.00000
18 -8.4522 2.00000
19 -8.1378 2.00000
20 -8.0468 2.00000
21 -7.7891 2.00000
22 -7.6433 2.00000
23 -7.4115 2.00000
24 -7.3087 2.00000
25 -7.2743 2.00000
26 -7.2026 2.00000
27 -7.1126 2.00000
28 -6.9739 2.00000
29 -6.8107 2.00000
30 -5.7668 2.00002
31 -5.4973 2.01299
32 -5.2474 1.98658
33 -0.5787 -0.00000
34 -0.2054 -0.00000
35 0.0029 -0.00000
36 0.0985 -0.00000
37 0.2234 -0.00000
38 0.4179 0.00000
39 0.4991 0.00000
40 0.6156 0.00000
41 0.6779 0.00000
42 0.8301 0.00000
43 0.8537 0.00000
44 0.9424 0.00000
45 1.0085 0.00000
46 1.0208 0.00000
47 1.0785 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
13.787 16.553 0.000 -0.000 -0.000 0.001 0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
0.000 0.000 -0.004 -9.779 -0.014 -0.006 -12.833 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.950
total augmentation occupancy for first ion, spin component: 1
7.534 -3.451 -0.022 0.001 0.010 0.005 -0.002 -0.004
-3.451 1.658 0.030 0.004 -0.005 -0.004 0.001 0.003
-0.022 0.030 2.363 0.013 0.023 -0.434 -0.008 -0.006
0.001 0.004 0.013 2.060 0.054 -0.008 -0.244 -0.034
0.010 -0.005 0.023 0.054 2.355 -0.006 -0.034 -0.431
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.002 0.001 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.004 0.003 -0.006 -0.034 -0.431 0.002 0.010 0.086
------------------------ 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 2154.14998 -227.33523 -243.62830 230.80699 -66.17299 9.11019
Hartree 2497.32034 481.95089 444.23429 133.52018 -50.99659 1.57516
E(xc) -230.20110 -230.94514 -230.86372 0.20743 -0.01785 0.11300
Local -5291.43107 -908.90284 -854.32561 -360.70270 117.86046 -5.53524
n-local 108.60208 106.93056 104.60549 1.29540 0.59223 0.30016
augment -20.33189 -20.11003 -20.92992 0.07637 0.21836 -0.27440
Kinetic 773.90507 789.64912 792.23247 -5.06035 -1.48966 -5.38733
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5172869 -3.2933778 -3.2060141 0.1433253 -0.0060388 -0.0984492
in kB -1.8671944 -2.4428589 -2.3780570 0.1063113 -0.0044793 -0.0730245
external PRESSURE = -2.2293701 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
-----------------------------------------------------------------------------------------------
0.345E+02 0.213E+02 -.167E+02 -.345E+02 -.199E+02 0.171E+02 -.639E-02 -.143E+01 -.371E+00 0.644E-02 -.359E-04 -.602E-02
-.316E+02 -.877E+01 -.266E+02 0.306E+02 0.937E+01 0.254E+02 0.918E+00 -.590E+00 0.119E+01 -.108E-01 0.521E-02 0.355E-03
0.612E+02 0.353E+02 0.598E+02 -.543E+02 -.357E+02 -.532E+02 -.683E+01 0.467E+00 -.660E+01 -.141E-02 -.641E-04 0.130E-02
0.980E+01 -.925E+02 -.990E+02 -.103E+02 0.936E+02 0.101E+03 0.551E+00 -.109E+01 -.220E+01 0.164E-02 -.723E-03 -.164E-02
0.974E+02 -.671E+01 0.236E+02 -.998E+02 0.693E+01 -.236E+02 0.243E+01 -.224E+00 0.208E-01 0.223E-02 0.896E-03 -.977E-03
-.269E+02 0.135E+03 -.127E+02 0.275E+02 -.137E+03 0.128E+02 -.563E+00 0.200E+01 -.156E+00 0.351E-03 0.266E-02 -.181E-03
-.531E+02 0.169E+01 0.120E+03 0.531E+02 -.204E+01 -.122E+03 0.378E-01 0.341E+00 0.209E+01 -.569E-03 0.899E-03 0.251E-02
-.847E+02 -.600E+02 -.359E+02 0.866E+02 0.603E+02 0.363E+02 -.193E+01 -.345E+00 -.403E+00 -.149E-02 0.168E-02 0.171E-02
0.447E+02 0.485E+02 -.123E+03 -.453E+02 -.491E+02 0.125E+03 0.604E+00 0.633E+00 -.230E+01 -.130E-03 0.114E-02 -.544E-03
-.115E+03 -.930E+02 0.786E+02 0.150E+03 0.870E+02 -.657E+02 -.352E+02 0.608E+01 -.129E+02 0.769E-02 -.560E-03 0.118E-02
0.195E+02 -.458E+02 -.138E+02 -.213E+02 0.483E+02 0.142E+02 0.184E+01 -.249E+01 -.370E+00 -.231E-04 -.797E-04 -.488E-04
-.208E+02 -.696E+01 -.456E+02 0.227E+02 0.648E+01 0.481E+02 -.188E+01 0.477E+00 -.252E+01 0.102E-04 -.100E-04 -.109E-03
0.179E+02 -.384E+02 0.435E+01 -.187E+02 0.414E+02 -.441E+01 0.800E+00 -.298E+01 0.580E-01 0.359E-03 0.431E-03 -.192E-03
0.179E+02 0.179E+02 -.268E+02 -.194E+02 -.194E+02 0.291E+02 0.159E+01 0.145E+01 -.226E+01 0.333E-03 0.154E-03 0.269E-04
0.158E+02 0.153E+02 0.383E+02 -.166E+02 -.166E+02 -.410E+02 0.796E+00 0.129E+01 0.266E+01 0.514E-03 0.177E-03 -.137E-03
-.178E+02 0.261E+02 0.283E+02 0.197E+02 -.266E+02 -.306E+02 -.191E+01 0.518E+00 0.234E+01 -.119E-03 0.476E-03 0.136E-03
0.204E+02 0.409E+02 0.614E+00 -.227E+02 -.429E+02 -.787E+00 0.232E+01 0.202E+01 0.177E+00 0.107E-03 0.262E-03 -.124E-03
-.158E+02 0.227E+02 -.359E+02 0.173E+02 -.232E+02 0.385E+02 -.153E+01 0.453E+00 -.264E+01 0.141E-03 0.349E-03 0.318E-04
0.232E+02 -.372E+02 0.957E+02 -.259E+02 0.394E+02 -.103E+03 0.274E+01 -.220E+01 0.747E+01 0.856E-03 -.646E-03 0.228E-02
-.109E+02 -.338E+02 0.357E+02 0.116E+02 0.364E+02 -.373E+02 -.761E+00 -.252E+01 0.158E+01 0.686E-04 0.346E-03 0.339E-03
-.202E+02 0.355E+02 0.312E+02 0.214E+02 -.380E+02 -.326E+02 -.127E+01 0.245E+01 0.135E+01 0.203E-04 -.688E-04 0.104E-03
-.183E+02 -.155E+02 0.286E+02 0.197E+02 0.161E+02 -.312E+02 -.137E+01 -.562E+00 0.263E+01 -.178E-03 0.670E-03 -.282E-03
-.219E+02 0.182E+02 -.274E+02 0.237E+02 -.201E+02 0.291E+02 -.178E+01 0.189E+01 -.168E+01 -.186E-03 0.220E-03 0.234E-03
-.418E+01 -.401E+02 -.228E+02 0.392E+01 0.428E+02 0.243E+02 0.240E+00 -.264E+01 -.151E+01 -.270E-03 0.894E-04 0.355E-03
0.280E+02 -.155E+02 -.258E+02 -.306E+02 0.171E+02 0.262E+02 0.257E+01 -.161E+01 -.441E+00 0.476E-04 0.226E-03 -.643E-04
-.123E+02 0.377E+01 -.446E+02 0.139E+02 -.352E+01 0.471E+02 -.169E+01 -.240E+00 -.250E+01 0.538E-04 0.232E-03 -.315E-04
0.922E+01 0.442E+02 -.135E+02 -.997E+01 -.471E+02 0.131E+02 0.746E+00 0.295E+01 0.369E+00 -.149E-03 0.656E-04 0.109E-03
0.329E+02 0.708E+02 0.383E+02 -.356E+02 -.769E+02 -.411E+02 0.274E+01 0.616E+01 0.274E+01 0.240E-03 0.539E-03 0.502E-03
0.513E+02 -.478E+02 0.205E+01 -.564E+02 0.529E+02 -.113E+01 0.508E+01 -.512E+01 -.913E+00 0.175E-03 -.389E-03 0.224E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.512E+01 0.151E+02 0.284E-13 -.426E-13 -.143E-12 -.308E+02 0.512E+01 -.151E+02 0.593E-02 0.142E-01 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.76803 5.86219 6.27838 0.024720 0.016361 -0.017238
11.70515 5.59752 6.56557 -0.003087 0.021078 0.010062
9.43382 5.08046 4.96899 -0.012913 0.019353 -0.001085
4.79804 7.24136 6.52127 0.011377 -0.004343 -0.013007
2.04432 5.98974 5.98659 0.002705 -0.008283 -0.012311
4.43676 4.24108 6.33976 0.015869 -0.014803 -0.004821
11.12333 5.38528 4.93063 -0.012038 -0.001735 -0.008789
13.25064 6.32910 6.90100 -0.030743 -0.003982 -0.003031
10.74630 4.98444 7.89524 -0.009452 0.006530 0.005125
5.89146 7.47359 5.28810 0.006887 0.011708 -0.012321
3.91244 8.43011 6.68977 0.012036 -0.004071 0.001019
5.67736 7.00969 7.69758 0.016949 -0.000646 0.005245
1.67323 7.43453 5.95857 0.016769 0.001515 -0.005078
1.29185 5.29673 7.06943 0.028436 -0.008518 0.000221
1.66851 5.35694 4.68506 0.014634 0.007522 -0.006991
5.36956 3.98837 5.20045 0.007199 -0.011600 -0.001477
3.29675 3.27910 6.25002 0.008138 0.008460 0.004564
5.17905 4.02503 7.61704 0.008845 0.002059 -0.001485
5.54028 7.73145 4.41996 0.018728 -0.010858 0.013382
11.49771 6.61846 4.17295 -0.005090 -0.005844 -0.004907
11.73466 4.18792 4.27732 -0.005516 -0.003050 -0.001031
13.93346 6.59310 5.59342 -0.003953 -0.013791 0.022658
14.10685 5.41713 7.71103 -0.044243 -0.009267 0.038715
13.12873 7.62338 7.63912 -0.018142 0.018163 -0.000059
9.49739 5.77242 8.11220 -0.013512 -0.007566 0.006684
11.59902 5.11682 9.12023 -0.009112 0.002652 -0.011302
10.38746 3.54657 7.71478 -0.001735 -0.007818 0.002359
9.05024 4.22482 4.58152 -0.021404 0.004071 -0.009623
8.72412 5.79829 5.09109 -0.002349 -0.003295 0.004521
-----------------------------------------------------------------------------------
total drift: -0.014272 0.015168 -0.007281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4897999250 eV
energy without entropy= -134.5052553742 energy(sigma->0) = -134.49495174
d Force = 0.2279784E-02[ 0.203E-02, 0.253E-02] d Energy = 0.2302373E-02-0.226E-04
d Force = 0.1417039E-01[ 0.141E-01, 0.142E-01] d Ewald = 0.1416494E-01 0.545E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.689E-03 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 130.4736
eigenvalue spectrum of G is895.7512 13.4377 1.1055 1.1055 0.5580 0.5580 0.7993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1205943E-02 (-0.1738077E-01)
number of electron 64.0000041 magnetization
augmentation part 0.4917653 magnetization
free energy = -0.134491003149E+03 energy without entropy= -0.134506448651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2386963E-03 (-0.3132351E-03)
number of electron 64.0000041 magnetization
augmentation part 0.4922687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
0.9517
free energy = -0.134491241845E+03 energy without entropy= -0.134506637236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.3254151E-04 (-0.6944530E-05)
number of electron 64.0000041 magnetization
augmentation part 0.4921905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
1.0099 2.2239
free energy = -0.134491209304E+03 energy without entropy= -0.134506596102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.5788111E-05 (-0.1025269E-04)
number of electron 64.0000041 magnetization
augmentation part 0.4919247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
2.1147 1.0240 1.0240
free energy = -0.134491203516E+03 energy without entropy= -0.134506613426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 361
total energy-change (2. order) : 0.5816491E-07 (-0.1809173E-05)
number of electron 64.0000041 magnetization
augmentation part 0.4919247 magnetization
free energy = -0.134491203458E+03 energy without entropy= -0.134506616357E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3271 2 -71.9427 3 -72.2276 4 -93.2255 5 -92.8916
6 -92.9976 7 -92.7684 8 -92.6873 9 -92.6279 10 -80.0705
11 -40.1030 12 -40.0473 13 -40.1525 14 -39.9984 15 -40.0135
16 -40.1159 17 -40.2537 18 -40.1455 19 -44.4194 20 -39.6875
21 -39.7129 22 -39.9901 23 -39.8312 24 -39.8274 25 -39.7362
26 -39.8031 27 -39.7877 28 -42.9375 29 -42.8515
E-fermi : -5.0846 XC(G=0): -1.8748 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4431 2.00000
2 -20.4001 2.00000
3 -20.0995 2.00000
4 -19.6210 2.00000
5 -13.4827 2.00000
6 -12.9887 2.00000
7 -12.7867 2.00000
8 -12.7009 2.00000
9 -12.1327 2.00000
10 -11.4195 2.00000
11 -11.2460 2.00000
12 -10.7041 2.00000
13 -9.4027 2.00000
14 -9.2803 2.00000
15 -9.0527 2.00000
16 -8.8868 2.00000
17 -8.6687 2.00000
18 -8.4519 2.00000
19 -8.1390 2.00000
20 -8.0462 2.00000
21 -7.7895 2.00000
22 -7.6434 2.00000
23 -7.4112 2.00000
24 -7.3097 2.00000
25 -7.2742 2.00000
26 -7.2034 2.00000
27 -7.1159 2.00000
28 -6.9737 2.00000
29 -6.8100 2.00000
30 -5.7666 2.00002
31 -5.4985 2.01268
32 -5.2476 1.98769
33 -0.5674 -0.00000
34 -0.2928 -0.00000
35 -0.0387 -0.00000
36 0.0426 -0.00000
37 0.1346 -0.00000
38 0.4426 0.00000
39 0.5119 0.00000
40 0.6586 0.00000
41 0.7152 0.00000
42 0.8007 0.00000
43 0.8673 0.00000
44 0.9455 0.00000
45 1.0575 0.00000
46 1.1486 0.00000
47 1.1992 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4430 2.00000
2 -20.4001 2.00000
3 -20.0994 2.00000
4 -19.6210 2.00000
5 -13.4826 2.00000
6 -12.9887 2.00000
7 -12.7867 2.00000
8 -12.7009 2.00000
9 -12.1326 2.00000
10 -11.4192 2.00000
11 -11.2458 2.00000
12 -10.7039 2.00000
13 -9.4026 2.00000
14 -9.2801 2.00000
15 -9.0527 2.00000
16 -8.8868 2.00000
17 -8.6685 2.00000
18 -8.4519 2.00000
19 -8.1389 2.00000
20 -8.0461 2.00000
21 -7.7896 2.00000
22 -7.6434 2.00000
23 -7.4110 2.00000
24 -7.3096 2.00000
25 -7.2742 2.00000
26 -7.2032 2.00000
27 -7.1157 2.00000
28 -6.9735 2.00000
29 -6.8101 2.00000
30 -5.7665 2.00002
31 -5.4982 2.01274
32 -5.2474 1.98729
33 -0.5712 -0.00000
34 -0.2125 -0.00000
35 -0.0342 -0.00000
36 0.0749 -0.00000
37 0.1299 -0.00000
38 0.4480 0.00000
39 0.4941 0.00000
40 0.6617 0.00000
41 0.7386 0.00000
42 0.7984 0.00000
43 0.8950 0.00000
44 0.9353 0.00000
45 0.9693 0.00000
46 1.0190 0.00000
47 1.1238 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4431 2.00000
2 -20.4001 2.00000
3 -20.0994 2.00000
4 -19.6210 2.00000
5 -13.4825 2.00000
6 -12.9887 2.00000
7 -12.7867 2.00000
8 -12.7009 2.00000
9 -12.1326 2.00000
10 -11.4193 2.00000
11 -11.2459 2.00000
12 -10.7040 2.00000
13 -9.4025 2.00000
14 -9.2802 2.00000
15 -9.0527 2.00000
16 -8.8867 2.00000
17 -8.6686 2.00000
18 -8.4519 2.00000
19 -8.1389 2.00000
20 -8.0461 2.00000
21 -7.7894 2.00000
22 -7.6434 2.00000
23 -7.4111 2.00000
24 -7.3097 2.00000
25 -7.2743 2.00000
26 -7.2034 2.00000
27 -7.1159 2.00000
28 -6.9737 2.00000
29 -6.8099 2.00000
30 -5.7662 2.00002
31 -5.4979 2.01280
32 -5.2474 1.98715
33 -0.5742 -0.00000
34 -0.2726 -0.00000
35 0.0068 -0.00000
36 0.0915 -0.00000
37 0.1596 -0.00000
38 0.3680 0.00000
39 0.5406 0.00000
40 0.6013 0.00000
41 0.7013 0.00000
42 0.7530 0.00000
43 0.8869 0.00000
44 0.9801 0.00000
45 1.0261 0.00000
46 1.1539 0.00000
47 1.1830 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4430 2.00000
2 -20.4001 2.00000
3 -20.0994 2.00000
4 -19.6210 2.00000
5 -13.4825 2.00000
6 -12.9887 2.00000
7 -12.7866 2.00000
8 -12.7009 2.00000
9 -12.1326 2.00000
10 -11.4191 2.00000
11 -11.2457 2.00000
12 -10.7037 2.00000
13 -9.4025 2.00000
14 -9.2801 2.00000
15 -9.0526 2.00000
16 -8.8866 2.00000
17 -8.6685 2.00000
18 -8.4519 2.00000
19 -8.1387 2.00000
20 -8.0460 2.00000
21 -7.7896 2.00000
22 -7.6434 2.00000
23 -7.4109 2.00000
24 -7.3096 2.00000
25 -7.2742 2.00000
26 -7.2034 2.00000
27 -7.1158 2.00000
28 -6.9736 2.00000
29 -6.8100 2.00000
30 -5.7662 2.00002
31 -5.4979 2.01282
32 -5.2472 1.98675
33 -0.5773 -0.00000
34 -0.2047 -0.00000
35 0.0034 -0.00000
36 0.0997 -0.00000
37 0.2231 -0.00000
38 0.4178 0.00000
39 0.4999 0.00000
40 0.6149 0.00000
41 0.6773 0.00000
42 0.8312 0.00000
43 0.8532 0.00000
44 0.9427 0.00000
45 1.0088 0.00000
46 1.0210 0.00000
47 1.0783 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 0.000 -0.000
16.553 19.874 0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
0.000 0.000 -0.004 -9.779 -0.014 -0.006 -12.832 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.950
total augmentation occupancy for first ion, spin component: 1
7.533 -3.450 -0.022 0.002 0.010 0.005 -0.002 -0.004
-3.450 1.658 0.030 0.003 -0.005 -0.004 0.001 0.003
-0.022 0.030 2.363 0.013 0.023 -0.434 -0.008 -0.006
0.002 0.003 0.013 2.060 0.054 -0.008 -0.244 -0.034
0.010 -0.005 0.023 0.054 2.355 -0.006 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.002 0.001 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.004 0.003 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2152.82915 -226.77611 -242.80116 230.99027 -66.06525 9.49617
Hartree 2496.46516 482.36662 444.74683 133.47990 -50.96998 1.78791
E(xc) -230.20541 -230.94599 -230.86523 0.20728 -0.01741 0.11370
Local -5289.26631 -909.88768 -855.60753 -360.82430 117.75554 -6.10922
n-local 108.55715 106.92747 104.60850 1.32287 0.59279 0.29882
augment -20.32791 -20.10788 -20.93079 0.07437 0.21643 -0.27508
Kinetic 774.00824 789.63888 792.19240 -5.08945 -1.52683 -5.39882
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4706388 -3.3154048 -3.1876902 0.1609413 -0.0147193 -0.0865109
in kB -1.8325933 -2.4591974 -2.3644653 0.1193780 -0.0109180 -0.0641694
external PRESSURE = -2.2187520 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
-----------------------------------------------------------------------------------------------
0.346E+02 0.214E+02 -.165E+02 -.345E+02 -.200E+02 0.168E+02 -.171E-01 -.143E+01 -.330E+00 0.528E-02 0.133E-02 -.396E-02
-.314E+02 -.900E+01 -.265E+02 0.305E+02 0.964E+01 0.253E+02 0.950E+00 -.636E+00 0.120E+01 -.317E-02 0.402E-02 0.183E-02
0.611E+02 0.354E+02 0.599E+02 -.543E+02 -.359E+02 -.533E+02 -.683E+01 0.490E+00 -.658E+01 -.183E-02 0.137E-02 0.738E-03
0.973E+01 -.925E+02 -.991E+02 -.103E+02 0.936E+02 0.101E+03 0.583E+00 -.107E+01 -.219E+01 0.161E-02 -.829E-03 -.171E-02
0.976E+02 -.674E+01 0.236E+02 -.100E+03 0.695E+01 -.236E+02 0.243E+01 -.211E+00 0.169E-01 0.390E-03 0.173E-03 -.125E-02
-.268E+02 0.135E+03 -.127E+02 0.274E+02 -.137E+03 0.129E+02 -.565E+00 0.201E+01 -.152E+00 0.977E-03 0.398E-03 -.316E-03
-.533E+02 0.182E+01 0.120E+03 0.532E+02 -.216E+01 -.122E+03 0.495E-01 0.338E+00 0.209E+01 -.277E-03 0.549E-03 0.112E-02
-.850E+02 -.601E+02 -.360E+02 0.868E+02 0.604E+02 0.363E+02 -.189E+01 -.312E+00 -.387E+00 -.172E-02 0.405E-03 0.450E-03
0.447E+02 0.486E+02 -.123E+03 -.453E+02 -.492E+02 0.125E+03 0.596E+00 0.620E+00 -.231E+01 -.762E-04 0.756E-03 -.157E-03
-.115E+03 -.932E+02 0.785E+02 0.150E+03 0.871E+02 -.655E+02 -.352E+02 0.604E+01 -.129E+02 0.424E-02 -.127E-02 -.792E-03
0.195E+02 -.458E+02 -.139E+02 -.213E+02 0.483E+02 0.143E+02 0.184E+01 -.249E+01 -.372E+00 -.788E-04 -.102E-03 -.113E-03
-.207E+02 -.696E+01 -.456E+02 0.226E+02 0.648E+01 0.481E+02 -.188E+01 0.477E+00 -.252E+01 0.946E-04 -.212E-03 -.459E-04
0.179E+02 -.384E+02 0.433E+01 -.187E+02 0.413E+02 -.439E+01 0.799E+00 -.298E+01 0.562E-01 0.775E-04 0.164E-03 -.253E-03
0.179E+02 0.180E+02 -.269E+02 -.195E+02 -.194E+02 0.291E+02 0.158E+01 0.145E+01 -.226E+01 -.560E-04 -.149E-04 -.383E-04
0.159E+02 0.153E+02 0.383E+02 -.167E+02 -.166E+02 -.410E+02 0.798E+00 0.129E+01 0.266E+01 0.174E-03 -.229E-04 -.204E-03
-.178E+02 0.261E+02 0.283E+02 0.197E+02 -.267E+02 -.306E+02 -.191E+01 0.520E+00 0.234E+01 0.269E-04 0.225E-03 0.709E-04
0.205E+02 0.409E+02 0.577E+00 -.228E+02 -.429E+02 -.748E+00 0.232E+01 0.202E+01 0.175E+00 0.100E-03 -.109E-04 -.164E-03
-.158E+02 0.227E+02 -.359E+02 0.173E+02 -.232E+02 0.385E+02 -.153E+01 0.453E+00 -.264E+01 0.205E-03 0.578E-04 -.136E-04
0.233E+02 -.372E+02 0.959E+02 -.260E+02 0.394E+02 -.103E+03 0.275E+01 -.220E+01 0.749E+01 0.678E-03 -.680E-03 0.169E-02
-.109E+02 -.338E+02 0.357E+02 0.117E+02 0.363E+02 -.373E+02 -.763E+00 -.252E+01 0.158E+01 0.285E-04 0.129E-03 0.190E-03
-.202E+02 0.355E+02 0.312E+02 0.215E+02 -.380E+02 -.325E+02 -.127E+01 0.245E+01 0.135E+01 0.726E-04 -.271E-04 -.328E-04
-.184E+02 -.155E+02 0.286E+02 0.198E+02 0.160E+02 -.312E+02 -.137E+01 -.557E+00 0.263E+01 -.252E-03 0.311E-03 -.316E-03
-.220E+02 0.182E+02 -.274E+02 0.237E+02 -.201E+02 0.291E+02 -.177E+01 0.189E+01 -.168E+01 -.852E-04 0.818E-04 -.120E-03
-.422E+01 -.401E+02 -.228E+02 0.397E+01 0.428E+02 0.243E+02 0.237E+00 -.264E+01 -.150E+01 -.294E-03 -.163E-03 0.115E-03
0.280E+02 -.155E+02 -.258E+02 -.306E+02 0.171E+02 0.262E+02 0.257E+01 -.162E+01 -.441E+00 0.762E-04 0.945E-04 -.119E-04
-.123E+02 0.378E+01 -.446E+02 0.140E+02 -.353E+01 0.471E+02 -.169E+01 -.241E+00 -.249E+01 -.101E-03 0.125E-03 -.591E-04
0.918E+01 0.442E+02 -.135E+02 -.992E+01 -.471E+02 0.131E+02 0.742E+00 0.295E+01 0.368E+00 -.161E-03 0.501E-04 0.987E-04
0.329E+02 0.707E+02 0.383E+02 -.357E+02 -.768E+02 -.411E+02 0.275E+01 0.615E+01 0.273E+01 0.808E-04 0.274E-03 0.257E-03
0.512E+02 -.479E+02 0.195E+01 -.563E+02 0.530E+02 -.102E+01 0.507E+01 -.513E+01 -.925E+00 0.211E-03 -.385E-03 0.102E-03
-----------------------------------------------------------------------------------------------
0.306E+02 -.511E+01 0.150E+02 -.426E-13 0.782E-13 -.415E-13 -.307E+02 0.511E+01 -.150E+02 0.622E-02 0.679E-02 -.290E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77058 5.86263 6.27634 0.012802 0.000546 -0.016149
11.70260 5.59924 6.56542 -0.015678 0.010077 0.004286
9.43269 5.08067 4.96845 -0.007203 0.003077 -0.006167
4.79993 7.24134 6.52080 0.013744 0.002092 -0.011368
2.04640 5.98993 5.98512 0.017610 -0.005519 -0.004088
4.43821 4.24075 6.33939 0.009128 -0.007821 -0.002770
11.12215 5.38522 4.93003 -0.009165 0.000502 -0.001395
13.24756 6.32973 6.90217 -0.015933 -0.000359 0.008047
10.74506 4.98443 7.89545 -0.009162 0.005309 -0.006005
5.89297 7.47409 5.28727 0.021191 0.000718 0.034652
3.91338 8.42937 6.69036 0.015005 -0.003062 -0.000786
5.67857 7.00971 7.69800 0.016572 0.000096 -0.000932
1.67514 7.43484 5.95791 0.015917 -0.001487 -0.004735
1.29742 5.29537 7.06922 0.017909 -0.007029 0.000287
1.66990 5.35745 4.68396 0.013709 0.006029 -0.010527
5.37042 3.98714 5.20002 0.009565 -0.013551 -0.002565
3.29738 3.27973 6.25083 0.007572 0.007777 0.002963
5.17990 4.02492 7.61701 0.010402 0.003243 -0.001697
5.54170 7.73070 4.41981 0.003093 0.001251 -0.026728
11.49738 6.61828 4.17243 -0.005816 -0.007207 -0.006028
11.73349 4.18757 4.27704 -0.005195 -0.001829 0.001262
13.93288 6.59144 5.59566 -0.000889 -0.012936 0.019822
14.09925 5.41585 7.71537 -0.037606 -0.001969 0.034383
13.12692 7.62545 7.63887 -0.018258 0.011739 -0.003332
9.49613 5.77212 8.11246 -0.016145 -0.008865 0.008628
11.59865 5.11709 9.11965 -0.009328 0.003845 -0.009046
10.38764 3.54594 7.71519 -0.002070 -0.003238 0.001560
9.04781 4.22541 4.58083 -0.016733 0.014636 -0.006453
8.72438 5.79919 5.09199 -0.015037 0.003936 0.004885
-----------------------------------------------------------------------------------
total drift: -0.016381 0.007690 -0.002272
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4912034576 eV
energy without entropy= -134.5066163574 energy(sigma->0) = -134.49634109
d Force = 0.1381493E-02[ 0.124E-02, 0.152E-02] d Energy = 0.1403533E-02-0.220E-04
d Force =-0.6541030E-01[-0.657E-01,-0.652E-01] d Ewald =-0.6541197E-01 0.168E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.574E-03 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 2.9548
eigenvalue spectrum of G is 12.9350 2.3892 2.0174 2.0174 0.4981 0.4981 0.3283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1733677E-03 (-0.9332550E-03)
number of electron 64.0000041 magnetization
augmentation part 0.4917091 magnetization
free energy = -0.134491376883E+03 energy without entropy= -0.134506789586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2728858E-04 (-0.3610539E-04)
number of electron 64.0000041 magnetization
augmentation part 0.4917775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8614
0.8614
free energy = -0.134491404172E+03 energy without entropy= -0.134506813795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2310460E-05 (-0.9488734E-06)
number of electron 64.0000041 magnetization
augmentation part 0.4917775 magnetization
free energy = -0.134491401862E+03 energy without entropy= -0.134506807002E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3258 2 -71.9441 3 -72.2288 4 -93.2236 5 -92.8908
6 -92.9979 7 -92.7690 8 -92.6867 9 -92.6278 10 -80.0753
11 -40.1021 12 -40.0434 13 -40.1504 14 -39.9975 15 -40.0140
16 -40.1173 17 -40.2563 18 -40.1464 19 -44.4027 20 -39.6882
21 -39.7124 22 -39.9913 23 -39.8290 24 -39.8252 25 -39.7372
26 -39.8038 27 -39.7860 28 -42.9421 29 -42.8486
E-fermi : -5.0853 XC(G=0): -1.8755 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4416 2.00000
2 -20.4016 2.00000
3 -20.0978 2.00000
4 -19.6232 2.00000
5 -13.4806 2.00000
6 -12.9882 2.00000
7 -12.7876 2.00000
8 -12.7016 2.00000
9 -12.1329 2.00000
10 -11.4185 2.00000
11 -11.2470 2.00000
12 -10.7040 2.00000
13 -9.4042 2.00000
14 -9.2803 2.00000
15 -9.0520 2.00000
16 -8.8877 2.00000
17 -8.6697 2.00000
18 -8.4520 2.00000
19 -8.1400 2.00000
20 -8.0472 2.00000
21 -7.7902 2.00000
22 -7.6435 2.00000
23 -7.4114 2.00000
24 -7.3093 2.00000
25 -7.2743 2.00000
26 -7.2038 2.00000
27 -7.1160 2.00000
28 -6.9738 2.00000
29 -6.8105 2.00000
30 -5.7663 2.00002
31 -5.4994 2.01265
32 -5.2483 1.98773
33 -0.5690 -0.00000
34 -0.2929 -0.00000
35 -0.0383 -0.00000
36 0.0422 -0.00000
37 0.1335 -0.00000
38 0.4425 0.00000
39 0.5116 0.00000
40 0.6589 0.00000
41 0.7149 0.00000
42 0.8002 0.00000
43 0.8675 0.00000
44 0.9464 0.00000
45 1.0575 0.00000
46 1.1491 0.00000
47 1.1992 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4415 2.00000
2 -20.4016 2.00000
3 -20.0978 2.00000
4 -19.6232 2.00000
5 -13.4805 2.00000
6 -12.9882 2.00000
7 -12.7876 2.00000
8 -12.7016 2.00000
9 -12.1328 2.00000
10 -11.4182 2.00000
11 -11.2469 2.00000
12 -10.7038 2.00000
13 -9.4041 2.00000
14 -9.2802 2.00000
15 -9.0519 2.00000
16 -8.8877 2.00000
17 -8.6696 2.00000
18 -8.4519 2.00000
19 -8.1399 2.00000
20 -8.0472 2.00000
21 -7.7903 2.00000
22 -7.6436 2.00000
23 -7.4112 2.00000
24 -7.3092 2.00000
25 -7.2743 2.00000
26 -7.2036 2.00000
27 -7.1158 2.00000
28 -6.9736 2.00000
29 -6.8105 2.00000
30 -5.7661 2.00002
31 -5.4991 2.01271
32 -5.2482 1.98732
33 -0.5728 -0.00000
34 -0.2128 -0.00000
35 -0.0337 -0.00000
36 0.0742 -0.00000
37 0.1296 -0.00000
38 0.4484 0.00000
39 0.4941 0.00000
40 0.6613 0.00000
41 0.7389 0.00000
42 0.7971 0.00000
43 0.8949 0.00000
44 0.9351 0.00000
45 0.9700 0.00000
46 1.0189 0.00000
47 1.1241 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4415 2.00000
2 -20.4015 2.00000
3 -20.0978 2.00000
4 -19.6232 2.00000
5 -13.4804 2.00000
6 -12.9882 2.00000
7 -12.7876 2.00000
8 -12.7016 2.00000
9 -12.1328 2.00000
10 -11.4184 2.00000
11 -11.2469 2.00000
12 -10.7039 2.00000
13 -9.4041 2.00000
14 -9.2803 2.00000
15 -9.0519 2.00000
16 -8.8876 2.00000
17 -8.6696 2.00000
18 -8.4519 2.00000
19 -8.1399 2.00000
20 -8.0471 2.00000
21 -7.7901 2.00000
22 -7.6435 2.00000
23 -7.4113 2.00000
24 -7.3093 2.00000
25 -7.2744 2.00000
26 -7.2038 2.00000
27 -7.1160 2.00000
28 -6.9737 2.00000
29 -6.8104 2.00000
30 -5.7658 2.00002
31 -5.4988 2.01277
32 -5.2481 1.98718
33 -0.5758 -0.00000
34 -0.2729 -0.00000
35 0.0069 -0.00000
36 0.0917 -0.00000
37 0.1589 -0.00000
38 0.3687 0.00000
39 0.5398 0.00000
40 0.6011 0.00000
41 0.7004 0.00000
42 0.7528 0.00000
43 0.8868 0.00000
44 0.9793 0.00000
45 1.0271 0.00000
46 1.1545 0.00000
47 1.1822 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4414 2.00000
2 -20.4015 2.00000
3 -20.0977 2.00000
4 -19.6231 2.00000
5 -13.4804 2.00000
6 -12.9882 2.00000
7 -12.7875 2.00000
8 -12.7016 2.00000
9 -12.1328 2.00000
10 -11.4181 2.00000
11 -11.2468 2.00000
12 -10.7037 2.00000
13 -9.4040 2.00000
14 -9.2801 2.00000
15 -9.0519 2.00000
16 -8.8875 2.00000
17 -8.6695 2.00000
18 -8.4519 2.00000
19 -8.1397 2.00000
20 -8.0471 2.00000
21 -7.7903 2.00000
22 -7.6435 2.00000
23 -7.4111 2.00000
24 -7.3092 2.00000
25 -7.2743 2.00000
26 -7.2038 2.00000
27 -7.1159 2.00000
28 -6.9737 2.00000
29 -6.8104 2.00000
30 -5.7658 2.00002
31 -5.4987 2.01279
32 -5.2480 1.98678
33 -0.5789 -0.00000
34 -0.2051 -0.00000
35 0.0035 -0.00000
36 0.0993 -0.00000
37 0.2233 -0.00000
38 0.4180 0.00000
39 0.5003 0.00000
40 0.6138 0.00000
41 0.6770 0.00000
42 0.8315 0.00000
43 0.8531 0.00000
44 0.9427 0.00000
45 1.0091 0.00000
46 1.0200 0.00000
47 1.0784 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
13.787 16.552 -0.000 -0.000 -0.000 0.001 0.000 -0.000
16.552 19.874 0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 0.000 -7.137 -0.002 -0.001 -9.855 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.854
0.001 0.001 -9.855 -0.004 -0.001 -12.951 -0.006 -0.002
0.000 0.000 -0.004 -9.779 -0.014 -0.006 -12.832 -0.021
-0.000 -0.000 -0.001 -0.014 -9.854 -0.002 -0.021 -12.950
total augmentation occupancy for first ion, spin component: 1
7.532 -3.449 -0.021 0.001 0.012 0.004 -0.002 -0.004
-3.449 1.657 0.030 0.004 -0.007 -0.004 0.001 0.003
-0.021 0.030 2.363 0.013 0.024 -0.433 -0.008 -0.006
0.001 0.004 0.013 2.060 0.054 -0.008 -0.244 -0.034
0.012 -0.007 0.024 0.054 2.355 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.002 0.001 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.004 0.003 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2153.11498 -226.84220 -242.93206 231.18082 -65.96318 9.38615
Hartree 2496.55031 482.43726 444.71971 133.49552 -50.89418 1.82866
E(xc) -230.20567 -230.94482 -230.86523 0.20656 -0.01702 0.11470
Local -5289.61042 -909.90281 -855.48102 -360.99802 117.60228 -6.06817
n-local 108.59491 106.91415 104.63441 1.33886 0.58387 0.28414
augment -20.32993 -20.10634 -20.93003 0.07265 0.21575 -0.27355
Kinetic 773.99414 789.67744 792.20644 -5.10463 -1.53197 -5.39525
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4223838 -3.2980292 -3.1784926 0.1917461 -0.0044436 -0.1233179
in kB -1.7968002 -2.4463091 -2.3576429 0.1422275 -0.0032960 -0.0914709
external PRESSURE = -2.2002507 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
-----------------------------------------------------------------------------------------------
0.346E+02 0.214E+02 -.165E+02 -.345E+02 -.200E+02 0.168E+02 -.199E-01 -.144E+01 -.337E+00 -.309E-02 -.595E-02 0.151E-02
-.314E+02 -.902E+01 -.265E+02 0.304E+02 0.967E+01 0.253E+02 0.949E+00 -.640E+00 0.120E+01 0.139E-02 -.605E-02 -.810E-02
0.611E+02 0.354E+02 0.599E+02 -.542E+02 -.359E+02 -.533E+02 -.684E+01 0.492E+00 -.657E+01 0.418E-03 0.473E-02 0.477E-02
0.989E+01 -.925E+02 -.991E+02 -.104E+02 0.936E+02 0.101E+03 0.559E+00 -.108E+01 -.216E+01 -.268E-02 -.358E-03 -.228E-02
0.976E+02 -.672E+01 0.236E+02 -.100E+03 0.693E+01 -.236E+02 0.242E+01 -.212E+00 0.183E-01 -.313E-03 -.121E-02 -.164E-03
-.268E+02 0.135E+03 -.127E+02 0.273E+02 -.137E+03 0.129E+02 -.564E+00 0.203E+01 -.154E+00 -.819E-03 -.491E-03 -.929E-03
-.533E+02 0.182E+01 0.120E+03 0.533E+02 -.216E+01 -.122E+03 0.564E-01 0.337E+00 0.210E+01 0.712E-03 -.166E-03 -.173E-03
-.850E+02 -.601E+02 -.360E+02 0.869E+02 0.604E+02 0.364E+02 -.188E+01 -.306E+00 -.372E+00 0.126E-02 -.764E-03 -.190E-02
0.447E+02 0.486E+02 -.123E+03 -.453E+02 -.492E+02 0.125E+03 0.585E+00 0.612E+00 -.231E+01 -.668E-03 -.106E-02 -.557E-03
-.115E+03 -.933E+02 0.787E+02 0.150E+03 0.873E+02 -.658E+02 -.353E+02 0.601E+01 -.129E+02 -.171E-01 0.589E-02 -.535E-01
0.195E+02 -.458E+02 -.139E+02 -.213E+02 0.483E+02 0.143E+02 0.184E+01 -.249E+01 -.374E+00 -.491E-03 0.336E-03 -.409E-03
-.207E+02 -.696E+01 -.456E+02 0.226E+02 0.648E+01 0.481E+02 -.187E+01 0.476E+00 -.252E+01 -.224E-03 -.184E-03 0.459E-03
0.179E+02 -.384E+02 0.433E+01 -.187E+02 0.413E+02 -.439E+01 0.799E+00 -.298E+01 0.560E-01 -.495E-03 0.890E-04 -.158E-03
0.179E+02 0.180E+02 -.269E+02 -.195E+02 -.194E+02 0.291E+02 0.158E+01 0.145E+01 -.226E+01 -.389E-03 -.647E-04 -.195E-03
0.159E+02 0.153E+02 0.383E+02 -.167E+02 -.166E+02 -.410E+02 0.799E+00 0.129E+01 0.266E+01 -.371E-03 -.303E-03 0.249E-04
-.178E+02 0.261E+02 0.283E+02 0.197E+02 -.267E+02 -.306E+02 -.191E+01 0.520E+00 0.234E+01 -.178E-03 0.379E-03 -.307E-03
0.205E+02 0.409E+02 0.573E+00 -.228E+02 -.429E+02 -.745E+00 0.232E+01 0.202E+01 0.174E+00 -.210E-03 -.236E-03 -.176E-03
-.158E+02 0.227E+02 -.359E+02 0.173E+02 -.231E+02 0.385E+02 -.153E+01 0.452E+00 -.264E+01 -.276E-03 -.449E-03 0.412E-04
0.232E+02 -.371E+02 0.957E+02 -.259E+02 0.393E+02 -.103E+03 0.274E+01 -.218E+01 0.746E+01 -.197E-03 -.468E-03 -.186E-03
-.109E+02 -.338E+02 0.357E+02 0.117E+02 0.363E+02 -.373E+02 -.763E+00 -.252E+01 0.158E+01 0.263E-03 0.103E-03 0.160E-03
-.202E+02 0.355E+02 0.312E+02 0.215E+02 -.380E+02 -.325E+02 -.127E+01 0.245E+01 0.135E+01 0.233E-03 0.172E-03 -.312E-04
-.184E+02 -.154E+02 0.286E+02 0.198E+02 0.160E+02 -.312E+02 -.138E+01 -.557E+00 0.263E+01 0.671E-04 0.165E-03 -.891E-03
-.220E+02 0.182E+02 -.274E+02 0.237E+02 -.201E+02 0.292E+02 -.177E+01 0.189E+01 -.168E+01 0.807E-03 -.154E-03 -.107E-02
-.423E+01 -.401E+02 -.228E+02 0.397E+01 0.428E+02 0.243E+02 0.237E+00 -.264E+01 -.150E+01 0.461E-03 -.123E-03 -.107E-03
0.280E+02 -.155E+02 -.258E+02 -.306E+02 0.171E+02 0.262E+02 0.257E+01 -.161E+01 -.441E+00 0.328E-03 0.202E-03 -.309E-03
-.123E+02 0.378E+01 -.446E+02 0.140E+02 -.353E+01 0.471E+02 -.169E+01 -.240E+00 -.250E+01 0.147E-03 -.245E-03 0.457E-03
0.917E+01 0.442E+02 -.135E+02 -.991E+01 -.471E+02 0.131E+02 0.741E+00 0.295E+01 0.367E+00 0.848E-04 0.196E-04 -.112E-03
0.330E+02 0.707E+02 0.383E+02 -.357E+02 -.769E+02 -.411E+02 0.275E+01 0.616E+01 0.274E+01 -.977E-04 -.650E-03 -.283E-04
0.512E+02 -.479E+02 0.194E+01 -.563E+02 0.530E+02 -.101E+01 0.507E+01 -.512E+01 -.925E+00 0.283E-03 -.648E-04 0.361E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.509E+01 0.150E+02 0.995E-13 -.213E-13 0.262E-13 -.307E+02 0.510E+01 -.150E+02 -.212E-01 -.689E-02 -.642E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77088 5.86277 6.27612 0.020198 -0.005586 -0.019381
11.70236 5.59951 6.56561 -0.024031 0.008760 -0.003859
9.43263 5.08062 4.96826 -0.017869 0.025813 0.001165
4.80031 7.24146 6.52032 0.003871 -0.004954 0.012683
2.04679 5.98973 5.98500 0.014759 -0.001342 -0.003813
4.43842 4.24044 6.33931 0.010180 0.005294 -0.002609
11.12193 5.38527 4.93004 -0.005265 -0.001714 0.000082
13.24709 6.32963 6.90215 -0.009608 0.004364 0.020314
10.74488 4.98464 7.89538 -0.013334 -0.002039 -0.005298
5.89352 7.47407 5.28810 0.012885 0.022061 -0.040202
3.91373 8.42927 6.69037 0.013714 -0.001531 -0.001817
5.67888 7.00969 7.69788 0.013563 0.000414 -0.003499
1.67548 7.43474 5.95783 0.015983 -0.003249 -0.004827
1.29775 5.29530 7.06913 0.017737 -0.007755 0.000207
1.67019 5.35761 4.68379 0.013319 0.004725 -0.011597
5.37061 3.98682 5.20003 0.010054 -0.014195 -0.003554
3.29764 3.27996 6.25090 0.002949 0.003465 0.002637
5.18010 4.02504 7.61688 0.011074 0.002359 -0.000251
5.54176 7.73069 4.41935 0.028610 -0.016156 0.030948
11.49723 6.61808 4.17228 -0.005675 -0.005453 -0.006176
11.73333 4.18756 4.27710 -0.005487 -0.001419 0.002183
13.93283 6.59112 5.59626 0.000811 -0.012419 0.014195
14.09853 5.41587 7.71613 -0.039425 -0.000373 0.032360
13.12651 7.62569 7.63881 -0.018398 0.008273 -0.005436
9.49575 5.77187 8.11266 -0.016754 -0.008003 0.008097
11.59836 5.11717 9.11936 -0.007558 0.004435 -0.005741
10.38757 3.54585 7.71520 -0.001341 0.000364 0.001545
9.04745 4.22590 4.58073 -0.020585 0.000178 -0.012340
8.72399 5.79923 5.09207 -0.004378 -0.004317 0.003983
-----------------------------------------------------------------------------------
total drift: -0.010286 0.010372 -0.002853
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4914018615 eV
energy without entropy= -134.5068070020 energy(sigma->0) = -134.49653691
d Force = 0.1993098E-03[ 0.130E-03, 0.268E-03] d Energy = 0.1984039E-03 0.906E-06
d Force =-0.8885040E-01[-0.891E-01,-0.886E-01] d Ewald =-0.8885052E-01 0.121E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.707E-03 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.2922
eigenvalue spectrum of G is 16.0686 2.8661 2.8661 2.5941 0.5310 0.1901 0.6110 0.6110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1067472E-02 (-0.1872063E-01)
number of electron 64.0000036 magnetization
augmentation part 0.4917248 magnetization
free energy = -0.134492471644E+03 energy without entropy= -0.134507903132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.2687281E-03 (-0.3492836E-03)
number of electron 64.0000036 magnetization
augmentation part 0.4920802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
0.9370
free energy = -0.134492740372E+03 energy without entropy= -0.134508133008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.3500960E-04 (-0.7118673E-05)
number of electron 64.0000036 magnetization
augmentation part 0.4920870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
1.0165 2.2299
free energy = -0.134492705362E+03 energy without entropy= -0.134508097528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1155557E-04 (-0.9784289E-05)
number of electron 64.0000036 magnetization
augmentation part 0.4918836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
2.1914 1.0336 0.9604
free energy = -0.134492693807E+03 energy without entropy= -0.134508122000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1617183E-05 (-0.2229377E-05)
number of electron 64.0000036 magnetization
augmentation part 0.4918836 magnetization
free energy = -0.134492695424E+03 energy without entropy= -0.134508128412E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3272 2 -71.9428 3 -72.2269 4 -93.2248 5 -92.8927
6 -92.9983 7 -92.7683 8 -92.6882 9 -92.6267 10 -80.0701
11 -40.1037 12 -40.0451 13 -40.1519 14 -39.9980 15 -40.0134
16 -40.1162 17 -40.2558 18 -40.1467 19 -44.4117 20 -39.6868
21 -39.7133 22 -39.9915 23 -39.8311 24 -39.8271 25 -39.7358
26 -39.8022 27 -39.7865 28 -42.9381 29 -42.8499
E-fermi : -5.0850 XC(G=0): -1.8725 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4406 2.00000
2 -20.4002 2.00000
3 -20.1006 2.00000
4 -19.6224 2.00000
5 -13.4808 2.00000
6 -12.9883 2.00000
7 -12.7886 2.00000
8 -12.7000 2.00000
9 -12.1326 2.00000
10 -11.4179 2.00000
11 -11.2462 2.00000
12 -10.7042 2.00000
13 -9.4033 2.00000
14 -9.2791 2.00000
15 -9.0526 2.00000
16 -8.8876 2.00000
17 -8.6690 2.00000
18 -8.4521 2.00000
19 -8.1398 2.00000
20 -8.0459 2.00000
21 -7.7903 2.00000
22 -7.6429 2.00000
23 -7.4112 2.00000
24 -7.3105 2.00000
25 -7.2734 2.00000
26 -7.2051 2.00000
27 -7.1186 2.00000
28 -6.9725 2.00000
29 -6.8091 2.00000
30 -5.7672 2.00002
31 -5.4986 2.01276
32 -5.2480 1.98761
33 -0.5681 -0.00000
34 -0.2923 -0.00000
35 -0.0388 -0.00000
36 0.0424 -0.00000
37 0.1354 -0.00000
38 0.4424 0.00000
39 0.5124 0.00000
40 0.6588 0.00000
41 0.7158 0.00000
42 0.8004 0.00000
43 0.8688 0.00000
44 0.9450 0.00000
45 1.0575 0.00000
46 1.1490 0.00000
47 1.1994 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4405 2.00000
2 -20.4002 2.00000
3 -20.1006 2.00000
4 -19.6224 2.00000
5 -13.4807 2.00000
6 -12.9883 2.00000
7 -12.7886 2.00000
8 -12.7000 2.00000
9 -12.1325 2.00000
10 -11.4176 2.00000
11 -11.2460 2.00000
12 -10.7041 2.00000
13 -9.4032 2.00000
14 -9.2789 2.00000
15 -9.0526 2.00000
16 -8.8875 2.00000
17 -8.6688 2.00000
18 -8.4521 2.00000
19 -8.1397 2.00000
20 -8.0459 2.00000
21 -7.7903 2.00000
22 -7.6429 2.00000
23 -7.4110 2.00000
24 -7.3104 2.00000
25 -7.2734 2.00000
26 -7.2049 2.00000
27 -7.1184 2.00000
28 -6.9723 2.00000
29 -6.8091 2.00000
30 -5.7670 2.00002
31 -5.4983 2.01283
32 -5.2479 1.98722
33 -0.5719 -0.00000
34 -0.2122 -0.00000
35 -0.0343 -0.00000
36 0.0752 -0.00000
37 0.1300 -0.00000
38 0.4498 0.00000
39 0.4937 0.00000
40 0.6614 0.00000
41 0.7394 0.00000
42 0.7990 0.00000
43 0.8955 0.00000
44 0.9361 0.00000
45 0.9694 0.00000
46 1.0196 0.00000
47 1.1247 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4405 2.00000
2 -20.4001 2.00000
3 -20.1006 2.00000
4 -19.6224 2.00000
5 -13.4807 2.00000
6 -12.9883 2.00000
7 -12.7886 2.00000
8 -12.7000 2.00000
9 -12.1325 2.00000
10 -11.4178 2.00000
11 -11.2461 2.00000
12 -10.7041 2.00000
13 -9.4032 2.00000
14 -9.2790 2.00000
15 -9.0526 2.00000
16 -8.8875 2.00000
17 -8.6688 2.00000
18 -8.4521 2.00000
19 -8.1397 2.00000
20 -8.0458 2.00000
21 -7.7902 2.00000
22 -7.6429 2.00000
23 -7.4111 2.00000
24 -7.3105 2.00000
25 -7.2735 2.00000
26 -7.2051 2.00000
27 -7.1186 2.00000
28 -6.9725 2.00000
29 -6.8090 2.00000
30 -5.7667 2.00002
31 -5.4981 2.01288
32 -5.2478 1.98707
33 -0.5749 -0.00000
34 -0.2723 -0.00000
35 0.0069 -0.00000
36 0.0917 -0.00000
37 0.1601 -0.00000
38 0.3686 0.00000
39 0.5411 0.00000
40 0.6012 0.00000
41 0.7002 0.00000
42 0.7536 0.00000
43 0.8874 0.00000
44 0.9809 0.00000
45 1.0277 0.00000
46 1.1533 0.00000
47 1.1823 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4404 2.00000
2 -20.4001 2.00000
3 -20.1005 2.00000
4 -19.6224 2.00000
5 -13.4806 2.00000
6 -12.9882 2.00000
7 -12.7885 2.00000
8 -12.6999 2.00000
9 -12.1325 2.00000
10 -11.4175 2.00000
11 -11.2459 2.00000
12 -10.7039 2.00000
13 -9.4031 2.00000
14 -9.2789 2.00000
15 -9.0525 2.00000
16 -8.8874 2.00000
17 -8.6688 2.00000
18 -8.4520 2.00000
19 -8.1395 2.00000
20 -8.0458 2.00000
21 -7.7903 2.00000
22 -7.6429 2.00000
23 -7.4109 2.00000
24 -7.3104 2.00000
25 -7.2734 2.00000
26 -7.2051 2.00000
27 -7.1185 2.00000
28 -6.9724 2.00000
29 -6.8090 2.00000
30 -5.7667 2.00002
31 -5.4980 2.01290
32 -5.2477 1.98667
33 -0.5780 -0.00000
34 -0.2045 -0.00000
35 0.0036 -0.00000
36 0.1004 -0.00000
37 0.2226 -0.00000
38 0.4180 0.00000
39 0.5017 0.00000
40 0.6143 0.00000
41 0.6769 0.00000
42 0.8312 0.00000
43 0.8538 0.00000
44 0.9451 0.00000
45 1.0090 0.00000
46 1.0201 0.00000
47 1.0787 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.874 0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
-0.000 0.000 -0.004 -9.779 -0.014 -0.006 -12.832 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.950
total augmentation occupancy for first ion, spin component: 1
7.534 -3.451 -0.021 0.004 0.009 0.004 -0.003 -0.004
-3.451 1.658 0.030 0.001 -0.005 -0.004 0.002 0.002
-0.021 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.004 0.001 0.013 2.060 0.054 -0.008 -0.244 -0.034
0.009 -0.005 0.024 0.054 2.355 -0.006 -0.034 -0.430
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.003 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.004 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2151.85954 -226.32647 -242.18685 231.05576 -65.80505 9.86266
Hartree 2495.71647 482.78228 445.16096 133.35893 -50.85383 2.07521
E(xc) -230.20707 -230.94530 -230.86448 0.20790 -0.01623 0.11480
Local -5287.53789 -910.78854 -856.62729 -360.72315 117.44591 -6.76049
n-local 108.54688 106.93127 104.63438 1.33134 0.58407 0.29009
augment -20.32850 -20.10718 -20.93282 0.07259 0.21357 -0.27481
Kinetic 774.03791 789.65969 792.13675 -5.12271 -1.57842 -5.41393
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4433756 -3.3249631 -3.2100413 0.1806668 -0.0099938 -0.1064696
in kB -1.8123708 -2.4662873 -2.3810442 0.1340094 -0.0074129 -0.0789737
external PRESSURE = -2.2199008 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
-----------------------------------------------------------------------------------------------
0.346E+02 0.214E+02 -.162E+02 -.345E+02 -.200E+02 0.164E+02 -.347E-01 -.143E+01 -.273E+00 0.511E-02 -.872E-03 -.512E-02
-.314E+02 -.931E+01 -.264E+02 0.304E+02 0.100E+02 0.252E+02 0.980E+00 -.689E+00 0.121E+01 -.643E-02 0.364E-02 0.128E-02
0.609E+02 0.355E+02 0.600E+02 -.541E+02 -.360E+02 -.535E+02 -.685E+01 0.504E+00 -.654E+01 -.273E-02 0.240E-02 0.633E-03
0.985E+01 -.925E+02 -.992E+02 -.104E+02 0.936E+02 0.101E+03 0.586E+00 -.107E+01 -.218E+01 0.886E-03 -.136E-02 -.143E-02
0.978E+02 -.675E+01 0.236E+02 -.100E+03 0.696E+01 -.236E+02 0.240E+01 -.209E+00 0.167E-01 0.109E-02 -.729E-04 -.776E-03
-.267E+02 0.135E+03 -.128E+02 0.273E+02 -.137E+03 0.130E+02 -.548E+00 0.201E+01 -.153E+00 0.181E-03 0.124E-02 -.360E-03
-.535E+02 0.196E+01 0.120E+03 0.534E+02 -.229E+01 -.122E+03 0.504E-01 0.328E+00 0.209E+01 -.121E-03 0.734E-03 0.127E-02
-.852E+02 -.601E+02 -.360E+02 0.871E+02 0.604E+02 0.364E+02 -.188E+01 -.299E+00 -.385E+00 -.716E-03 0.766E-03 0.993E-03
0.447E+02 0.488E+02 -.123E+03 -.453E+02 -.494E+02 0.125E+03 0.575E+00 0.606E+00 -.230E+01 0.199E-03 0.842E-03 -.592E-03
-.114E+03 -.934E+02 0.785E+02 0.150E+03 0.875E+02 -.655E+02 -.353E+02 0.595E+01 -.129E+02 0.608E-02 0.357E-03 -.213E-02
0.195E+02 -.458E+02 -.139E+02 -.214E+02 0.483E+02 0.143E+02 0.184E+01 -.249E+01 -.374E+00 -.100E-03 -.135E-03 -.432E-04
-.207E+02 -.696E+01 -.456E+02 0.226E+02 0.648E+01 0.481E+02 -.187E+01 0.476E+00 -.252E+01 -.408E-04 -.199E-03 -.460E-04
0.180E+02 -.383E+02 0.431E+01 -.188E+02 0.413E+02 -.437E+01 0.800E+00 -.298E+01 0.555E-01 0.125E-03 0.904E-04 -.153E-03
0.180E+02 0.180E+02 -.269E+02 -.195E+02 -.194E+02 0.292E+02 0.157E+01 0.145E+01 -.226E+01 0.771E-04 -.539E-04 0.757E-04
0.159E+02 0.153E+02 0.383E+02 -.167E+02 -.166E+02 -.410E+02 0.800E+00 0.129E+01 0.266E+01 0.294E-03 -.909E-05 -.620E-04
-.178E+02 0.262E+02 0.283E+02 0.197E+02 -.267E+02 -.306E+02 -.190E+01 0.522E+00 0.234E+01 -.147E-03 0.303E-03 0.112E-03
0.205E+02 0.409E+02 0.539E+00 -.228E+02 -.429E+02 -.709E+00 0.232E+01 0.201E+01 0.172E+00 0.561E-04 0.142E-03 -.102E-03
-.157E+02 0.227E+02 -.359E+02 0.173E+02 -.231E+02 0.385E+02 -.153E+01 0.452E+00 -.264E+01 0.691E-05 0.119E-03 -.625E-04
0.233E+02 -.370E+02 0.958E+02 -.260E+02 0.392E+02 -.103E+03 0.275E+01 -.218E+01 0.748E+01 0.714E-03 -.660E-03 0.166E-02
-.110E+02 -.338E+02 0.357E+02 0.117E+02 0.363E+02 -.373E+02 -.764E+00 -.252E+01 0.158E+01 0.659E-04 0.139E-03 0.218E-03
-.202E+02 0.355E+02 0.312E+02 0.215E+02 -.380E+02 -.325E+02 -.127E+01 0.245E+01 0.134E+01 0.159E-03 -.401E-04 -.393E-04
-.185E+02 -.154E+02 0.285E+02 0.198E+02 0.159E+02 -.311E+02 -.138E+01 -.552E+00 0.263E+01 -.857E-04 0.342E-03 -.224E-03
-.220E+02 0.182E+02 -.275E+02 0.238E+02 -.201E+02 0.292E+02 -.176E+01 0.190E+01 -.169E+01 0.648E-04 0.608E-04 0.491E-04
-.425E+01 -.401E+02 -.227E+02 0.400E+01 0.428E+02 0.242E+02 0.236E+00 -.264E+01 -.150E+01 -.115E-03 -.102E-03 0.175E-03
0.280E+02 -.155E+02 -.258E+02 -.306E+02 0.171E+02 0.263E+02 0.257E+01 -.161E+01 -.443E+00 0.118E-03 0.904E-04 -.104E-03
-.123E+02 0.378E+01 -.446E+02 0.140E+02 -.354E+01 0.471E+02 -.169E+01 -.241E+00 -.249E+01 0.955E-04 0.148E-03 -.121E-03
0.913E+01 0.442E+02 -.135E+02 -.987E+01 -.471E+02 0.131E+02 0.738E+00 0.295E+01 0.366E+00 -.690E-04 0.109E-03 0.426E-04
0.330E+02 0.707E+02 0.384E+02 -.358E+02 -.768E+02 -.411E+02 0.276E+01 0.615E+01 0.274E+01 -.415E-04 0.359E-03 0.220E-03
0.512E+02 -.479E+02 0.184E+01 -.562E+02 0.530E+02 -.902E+00 0.507E+01 -.513E+01 -.936E+00 0.243E-03 -.440E-03 0.299E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.500E+01 0.150E+02 0.142E-13 0.142E-13 0.777E-13 -.307E+02 0.500E+01 -.150E+02 0.497E-02 0.794E-02 -.460E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77330 5.86269 6.27385 0.017807 -0.000658 -0.012331
11.69944 5.60099 6.56535 -0.008050 0.011035 -0.003084
9.43133 5.08111 4.96769 -0.011693 0.008345 -0.004360
4.80199 7.24140 6.52025 0.014754 -0.002421 -0.002304
2.04917 5.98983 5.98389 0.006893 -0.003846 -0.002920
4.43978 4.24038 6.33897 0.016563 -0.004533 -0.004468
11.12084 5.38521 4.92966 -0.013460 0.000242 -0.001216
13.24459 6.33028 6.90388 -0.015164 -0.001457 0.007679
10.74349 4.98461 7.89514 -0.014644 -0.000744 0.002257
5.89541 7.47490 5.28749 0.014776 0.011383 -0.000972
3.91502 8.42866 6.69072 0.012445 0.000909 -0.001611
5.68038 7.00974 7.69804 0.013264 -0.000256 -0.004975
1.67752 7.43486 5.95715 0.015871 -0.005102 -0.003244
1.30246 5.29399 7.06902 0.012261 -0.004089 -0.002827
1.67174 5.35816 4.68246 0.013688 0.005617 -0.007662
5.37167 3.98534 5.19955 0.009026 -0.014581 -0.000685
3.29824 3.28060 6.25159 0.004024 0.003685 0.001987
5.18120 4.02507 7.61686 0.010596 0.004081 -0.002291
5.54340 7.72991 4.41911 0.016165 -0.007192 0.002314
11.49677 6.61770 4.17165 -0.005061 -0.005781 -0.007084
11.73227 4.18724 4.27699 -0.005894 -0.000367 0.004537
13.93247 6.58941 5.59845 0.001839 -0.012916 0.017414
14.09142 5.41496 7.72059 -0.030070 0.001693 0.032392
13.12445 7.62752 7.63839 -0.018308 0.008317 -0.004020
9.49413 5.77132 8.11320 -0.017132 -0.010163 0.008778
11.59779 5.11756 9.11872 -0.009534 0.004979 -0.007246
10.38765 3.54542 7.71557 -0.002559 0.000206 0.000077
9.04498 4.22671 4.57989 -0.015124 0.010713 -0.008731
8.72362 5.80004 5.09294 -0.013280 0.002899 0.004593
-----------------------------------------------------------------------------------
total drift: -0.014786 0.005552 -0.003259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4926954237 eV
energy without entropy= -134.5081284122 energy(sigma->0) = -134.49783975
d Force = 0.1282436E-02[ 0.117E-02, 0.139E-02] d Energy = 0.1293562E-02-0.111E-04
d Force =-0.5489492E-02[-0.549E-02,-0.549E-02] d Ewald =-0.5490923E-02 0.143E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.421E-03 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.2015
eigenvalue spectrum of G is 14.4095 14.4095 12.7648 1.9693 1.0169 1.0169 0.4179 0.4179 0.3912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1037332E-02 (-0.2220194E-01)
number of electron 64.0000031 magnetization
augmentation part 0.4917343 magnetization
free energy = -0.134493731138E+03 energy without entropy= -0.134509115305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.3461005E-03 (-0.4424443E-03)
number of electron 64.0000031 magnetization
augmentation part 0.4920348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9276
0.9276
free energy = -0.134494077239E+03 energy without entropy= -0.134509386484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.3486120E-04 (-0.8452472E-05)
number of electron 64.0000031 magnetization
augmentation part 0.4920633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6246
1.0176 2.2316
free energy = -0.134494042378E+03 energy without entropy= -0.134509354883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1068077E-04 (-0.1321392E-04)
number of electron 64.0000031 magnetization
augmentation part 0.4917914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
2.2363 0.9657 0.8421
free energy = -0.134494031697E+03 energy without entropy= -0.134509393804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.1089668E-05 (-0.3095650E-05)
number of electron 64.0000031 magnetization
augmentation part 0.4917914 magnetization
free energy = -0.134494032787E+03 energy without entropy= -0.134509389025E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3275 2 -71.9421 3 -72.2277 4 -93.2239 5 -92.8946
6 -92.9987 7 -92.7678 8 -92.6870 9 -92.6279 10 -80.0673
11 -40.1012 12 -40.0463 13 -40.1532 14 -40.0012 15 -40.0136
16 -40.1191 17 -40.2543 18 -40.1482 19 -44.4092 20 -39.6842
21 -39.7128 22 -39.9903 23 -39.8303 24 -39.8249 25 -39.7384
26 -39.8029 27 -39.7901 28 -42.9401 29 -42.8501
E-fermi : -5.0847 XC(G=0): -1.8697 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4381 2.00000
2 -20.4010 2.00000
3 -20.0999 2.00000
4 -19.6219 2.00000
5 -13.4792 2.00000
6 -12.9879 2.00000
7 -12.7900 2.00000
8 -12.6983 2.00000
9 -12.1328 2.00000
10 -11.4184 2.00000
11 -11.2469 2.00000
12 -10.7033 2.00000
13 -9.4043 2.00000
14 -9.2773 2.00000
15 -9.0526 2.00000
16 -8.8872 2.00000
17 -8.6678 2.00000
18 -8.4518 2.00000
19 -8.1406 2.00000
20 -8.0454 2.00000
21 -7.7905 2.00000
22 -7.6435 2.00000
23 -7.4105 2.00000
24 -7.3115 2.00000
25 -7.2729 2.00000
26 -7.2054 2.00000
27 -7.1221 2.00000
28 -6.9724 2.00000
29 -6.8063 2.00000
30 -5.7678 2.00002
31 -5.4997 2.01246
32 -5.2478 1.98792
33 -0.5679 -0.00000
34 -0.2915 -0.00000
35 -0.0398 -0.00000
36 0.0428 -0.00000
37 0.1368 -0.00000
38 0.4415 0.00000
39 0.5138 0.00000
40 0.6593 0.00000
41 0.7169 0.00000
42 0.8006 0.00000
43 0.8689 0.00000
44 0.9451 0.00000
45 1.0578 0.00000
46 1.1496 0.00000
47 1.2003 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4380 2.00000
2 -20.4010 2.00000
3 -20.0998 2.00000
4 -19.6219 2.00000
5 -13.4792 2.00000
6 -12.9879 2.00000
7 -12.7900 2.00000
8 -12.6983 2.00000
9 -12.1327 2.00000
10 -11.4181 2.00000
11 -11.2467 2.00000
12 -10.7032 2.00000
13 -9.4042 2.00000
14 -9.2771 2.00000
15 -9.0525 2.00000
16 -8.8871 2.00000
17 -8.6677 2.00000
18 -8.4518 2.00000
19 -8.1405 2.00000
20 -8.0454 2.00000
21 -7.7906 2.00000
22 -7.6436 2.00000
23 -7.4103 2.00000
24 -7.3115 2.00000
25 -7.2728 2.00000
26 -7.2052 2.00000
27 -7.1219 2.00000
28 -6.9722 2.00000
29 -6.8063 2.00000
30 -5.7677 2.00002
31 -5.4994 2.01252
32 -5.2477 1.98752
33 -0.5717 -0.00000
34 -0.2120 -0.00000
35 -0.0352 -0.00000
36 0.0767 -0.00000
37 0.1299 -0.00000
38 0.4526 0.00000
39 0.4926 0.00000
40 0.6618 0.00000
41 0.7402 0.00000
42 0.8000 0.00000
43 0.8952 0.00000
44 0.9366 0.00000
45 0.9718 0.00000
46 1.0199 0.00000
47 1.1257 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4380 2.00000
2 -20.4010 2.00000
3 -20.0998 2.00000
4 -19.6219 2.00000
5 -13.4791 2.00000
6 -12.9879 2.00000
7 -12.7900 2.00000
8 -12.6983 2.00000
9 -12.1327 2.00000
10 -11.4182 2.00000
11 -11.2468 2.00000
12 -10.7032 2.00000
13 -9.4041 2.00000
14 -9.2772 2.00000
15 -9.0525 2.00000
16 -8.8870 2.00000
17 -8.6677 2.00000
18 -8.4518 2.00000
19 -8.1405 2.00000
20 -8.0453 2.00000
21 -7.7904 2.00000
22 -7.6435 2.00000
23 -7.4104 2.00000
24 -7.3115 2.00000
25 -7.2729 2.00000
26 -7.2054 2.00000
27 -7.1221 2.00000
28 -6.9724 2.00000
29 -6.8062 2.00000
30 -5.7674 2.00002
31 -5.4991 2.01258
32 -5.2476 1.98738
33 -0.5747 -0.00000
34 -0.2715 -0.00000
35 0.0068 -0.00000
36 0.0920 -0.00000
37 0.1612 -0.00000
38 0.3676 0.00000
39 0.5420 0.00000
40 0.6021 0.00000
41 0.6998 0.00000
42 0.7546 0.00000
43 0.8872 0.00000
44 0.9819 0.00000
45 1.0283 0.00000
46 1.1526 0.00000
47 1.1826 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4379 2.00000
2 -20.4010 2.00000
3 -20.0998 2.00000
4 -19.6219 2.00000
5 -13.4790 2.00000
6 -12.9878 2.00000
7 -12.7899 2.00000
8 -12.6982 2.00000
9 -12.1327 2.00000
10 -11.4180 2.00000
11 -11.2466 2.00000
12 -10.7030 2.00000
13 -9.4041 2.00000
14 -9.2770 2.00000
15 -9.0524 2.00000
16 -8.8869 2.00000
17 -8.6677 2.00000
18 -8.4517 2.00000
19 -8.1403 2.00000
20 -8.0453 2.00000
21 -7.7906 2.00000
22 -7.6435 2.00000
23 -7.4102 2.00000
24 -7.3114 2.00000
25 -7.2728 2.00000
26 -7.2054 2.00000
27 -7.1220 2.00000
28 -6.9723 2.00000
29 -6.8062 2.00000
30 -5.7674 2.00002
31 -5.4990 2.01260
32 -5.2474 1.98697
33 -0.5778 -0.00000
34 -0.2044 -0.00000
35 0.0035 -0.00000
36 0.1018 -0.00000
37 0.2220 -0.00000
38 0.4162 0.00000
39 0.5041 0.00000
40 0.6148 0.00000
41 0.6771 0.00000
42 0.8324 0.00000
43 0.8535 0.00000
44 0.9472 0.00000
45 1.0096 0.00000
46 1.0216 0.00000
47 1.0797 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
-0.000 -0.000 -0.004 -9.779 -0.014 -0.006 -12.832 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.950
total augmentation occupancy for first ion, spin component: 1
7.533 -3.450 -0.021 0.006 0.009 0.004 -0.004 -0.004
-3.450 1.658 0.030 -0.001 -0.004 -0.004 0.002 0.002
-0.021 0.030 2.363 0.014 0.024 -0.434 -0.008 -0.006
0.006 -0.001 0.014 2.060 0.054 -0.008 -0.244 -0.034
0.009 -0.004 0.024 0.054 2.355 -0.006 -0.034 -0.430
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.004 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2151.00742 -225.99052 -241.73739 231.03019 -65.49575 10.29731
Hartree 2495.02404 483.12474 445.43391 133.19178 -50.76172 2.33252
E(xc) -230.20732 -230.94460 -230.86289 0.20848 -0.01529 0.11502
Local -5285.98873 -911.51077 -857.31644 -360.48864 117.11932 -7.43693
n-local 108.53155 106.92935 104.64602 1.33864 0.58397 0.29361
augment -20.32907 -20.10643 -20.93528 0.07048 0.20984 -0.27539
Kinetic 774.03153 789.70037 792.07712 -5.15776 -1.64418 -5.42547
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4612792 -3.3285611 -3.2256675 0.1931748 -0.0037998 -0.0993241
in kB -1.8256508 -2.4689561 -2.3926349 0.1432872 -0.0028185 -0.0736735
external PRESSURE = -2.2290806 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.214E+02 -.159E+02 -.346E+02 -.200E+02 0.161E+02 -.426E-01 -.143E+01 -.212E+00 0.101E-01 -.156E-02 -.712E-02
-.314E+02 -.954E+01 -.263E+02 0.304E+02 0.103E+02 0.251E+02 0.993E+00 -.739E+00 0.122E+01 -.569E-02 0.567E-02 0.114E-02
0.608E+02 0.355E+02 0.601E+02 -.540E+02 -.360E+02 -.536E+02 -.685E+01 0.510E+00 -.651E+01 -.541E-02 0.234E-02 -.909E-04
0.995E+01 -.924E+02 -.993E+02 -.105E+02 0.935E+02 0.101E+03 0.585E+00 -.106E+01 -.218E+01 0.462E-02 -.124E-02 -.285E-02
0.980E+02 -.673E+01 0.235E+02 -.100E+03 0.694E+01 -.235E+02 0.240E+01 -.220E+00 0.207E-01 -.179E-04 -.273E-03 -.139E-02
-.266E+02 0.135E+03 -.129E+02 0.272E+02 -.137E+03 0.130E+02 -.553E+00 0.201E+01 -.152E+00 0.213E-02 0.290E-03 -.606E-03
-.536E+02 0.210E+01 0.120E+03 0.536E+02 -.241E+01 -.122E+03 0.478E-01 0.320E+00 0.209E+01 -.162E-02 0.477E-03 0.853E-03
-.854E+02 -.601E+02 -.361E+02 0.873E+02 0.604E+02 0.365E+02 -.185E+01 -.283E+00 -.382E+00 -.123E-02 0.594E-03 0.141E-02
0.446E+02 0.488E+02 -.123E+03 -.452E+02 -.494E+02 0.125E+03 0.575E+00 0.615E+00 -.232E+01 -.105E-02 0.307E-03 0.356E-03
-.114E+03 -.937E+02 0.784E+02 0.150E+03 0.879E+02 -.654E+02 -.353E+02 0.584E+01 -.130E+02 0.134E-01 -.381E-03 0.549E-02
0.195E+02 -.458E+02 -.139E+02 -.214E+02 0.483E+02 0.143E+02 0.184E+01 -.249E+01 -.375E+00 0.173E-03 -.130E-03 -.436E-04
-.207E+02 -.695E+01 -.456E+02 0.225E+02 0.648E+01 0.481E+02 -.187E+01 0.475E+00 -.252E+01 0.346E-03 -.338E-03 -.325E-03
0.180E+02 -.383E+02 0.430E+01 -.188E+02 0.413E+02 -.436E+01 0.799E+00 -.298E+01 0.555E-01 0.720E-04 0.341E-04 -.268E-03
0.180E+02 0.180E+02 -.269E+02 -.196E+02 -.194E+02 0.292E+02 0.157E+01 0.145E+01 -.226E+01 0.108E-04 -.206E-03 0.184E-03
0.159E+02 0.152E+02 0.383E+02 -.167E+02 -.165E+02 -.410E+02 0.800E+00 0.129E+01 0.266E+01 0.317E-03 -.553E-04 -.192E-03
-.178E+02 0.262E+02 0.283E+02 0.197E+02 -.267E+02 -.306E+02 -.190E+01 0.526E+00 0.234E+01 0.136E-03 0.367E-03 0.146E-03
0.205E+02 0.409E+02 0.503E+00 -.229E+02 -.429E+02 -.671E+00 0.232E+01 0.201E+01 0.169E+00 0.241E-03 0.278E-04 -.127E-03
-.157E+02 0.227E+02 -.359E+02 0.173E+02 -.231E+02 0.386E+02 -.153E+01 0.451E+00 -.265E+01 0.314E-03 0.965E-04 -.149E-03
0.233E+02 -.369E+02 0.959E+02 -.261E+02 0.390E+02 -.103E+03 0.275E+01 -.216E+01 0.748E+01 0.167E-02 -.118E-02 0.307E-02
-.110E+02 -.338E+02 0.358E+02 0.118E+02 0.363E+02 -.373E+02 -.767E+00 -.252E+01 0.158E+01 -.140E-03 0.245E-04 0.237E-03
-.202E+02 0.355E+02 0.312E+02 0.215E+02 -.380E+02 -.325E+02 -.127E+01 0.245E+01 0.134E+01 -.177E-04 -.571E-04 -.852E-04
-.185E+02 -.153E+02 0.285E+02 0.199E+02 0.158E+02 -.311E+02 -.138E+01 -.547E+00 0.262E+01 -.271E-03 0.278E-03 -.178E-03
-.221E+02 0.182E+02 -.276E+02 0.238E+02 -.201E+02 0.293E+02 -.175E+01 0.190E+01 -.170E+01 -.149E-03 -.464E-04 0.168E-03
-.428E+01 -.402E+02 -.227E+02 0.402E+01 0.428E+02 0.242E+02 0.236E+00 -.265E+01 -.149E+01 -.299E-03 -.256E-03 0.233E-03
0.280E+02 -.154E+02 -.258E+02 -.306E+02 0.170E+02 0.263E+02 0.257E+01 -.161E+01 -.445E+00 -.711E-04 -.495E-04 -.153E-04
-.123E+02 0.378E+01 -.446E+02 0.140E+02 -.353E+01 0.471E+02 -.170E+01 -.242E+00 -.249E+01 -.126E-03 0.408E-04 -.641E-04
0.908E+01 0.442E+02 -.135E+02 -.982E+01 -.472E+02 0.131E+02 0.734E+00 0.295E+01 0.365E+00 -.290E-03 0.989E-04 0.199E-03
0.330E+02 0.706E+02 0.384E+02 -.358E+02 -.768E+02 -.412E+02 0.277E+01 0.615E+01 0.274E+01 -.107E-03 0.879E-03 0.450E-03
0.511E+02 -.479E+02 0.174E+01 -.562E+02 0.530E+02 -.784E+00 0.506E+01 -.513E+01 -.948E+00 0.366E-03 -.940E-03 -.357E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.487E+01 0.149E+02 -.284E-13 -.355E-13 -.178E-13 -.307E+02 0.487E+01 -.149E+02 0.174E-01 0.481E-02 0.397E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77611 5.86258 6.27156 0.011345 -0.001455 -0.009984
11.69699 5.60269 6.56498 -0.026866 -0.001136 0.005230
9.42964 5.08179 4.96694 -0.013206 0.012075 -0.001098
4.80418 7.24122 6.51993 0.011650 0.004968 -0.004663
2.05132 5.98962 5.98302 0.016825 -0.005741 -0.006655
4.44184 4.24000 6.33842 0.003413 -0.005074 -0.002463
11.11917 5.38524 4.92931 -0.006584 0.004231 -0.000982
13.24187 6.33057 6.90558 -0.007275 0.005518 0.005556
10.74153 4.98453 7.89510 -0.005614 0.005548 -0.006410
5.89786 7.47611 5.28760 0.014166 0.011834 -0.008375
3.91676 8.42834 6.69084 0.013914 -0.002185 -0.001408
5.68230 7.00975 7.69775 0.014563 -0.002019 -0.002372
1.67997 7.43455 5.95649 0.014037 -0.003037 -0.001176
1.30637 5.29287 7.06869 0.007056 -0.003786 -0.002306
1.67373 5.35892 4.68104 0.012887 0.004594 -0.004156
5.37303 3.98331 5.19920 0.012805 -0.015976 -0.003660
3.29894 3.28127 6.25218 0.008898 0.005167 0.001862
5.18268 4.02539 7.61668 0.012232 0.003815 -0.001797
5.54542 7.72903 4.41863 0.018306 -0.008201 0.007366
11.49610 6.61702 4.17072 -0.005361 -0.004906 -0.008036
11.73113 4.18703 4.27727 -0.008685 -0.000179 0.006488
13.93240 6.58737 5.60112 0.004255 -0.013361 0.017583
14.08465 5.41456 7.72579 -0.024190 0.004200 0.030545
13.12179 7.62927 7.63781 -0.017277 0.005663 -0.003985
9.49183 5.77022 8.11418 -0.018683 -0.010158 0.007884
11.59672 5.11818 9.11780 -0.009490 0.005078 -0.004102
10.38751 3.54518 7.71580 -0.004560 -0.004171 -0.001927
9.04234 4.22815 4.57875 -0.015703 0.004923 -0.011197
8.72235 5.80087 5.09384 -0.012860 0.003772 0.004240
-----------------------------------------------------------------------------------
total drift: -0.016483 0.007450 -0.006471
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4940327866 eV
energy without entropy= -134.5093890250 energy(sigma->0) = -134.49915153
d Force = 0.1316867E-02[ 0.125E-02, 0.138E-02] d Energy = 0.1337363E-02-0.205E-04
d Force = 0.6671112E-01[ 0.668E-01, 0.666E-01] d Ewald = 0.6671002E-01 0.110E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.413E-03 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.0691
eigenvalue spectrum of G is 20.0378 20.0378 12.7944 2.0397 1.7453 1.7453 0.4546 0.4546 0.3434 1.0378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1162233E-02 (-0.4134603E-01)
number of electron 64.0000026 magnetization
augmentation part 0.4915603 magnetization
free energy = -0.134495193930E+03 energy without entropy= -0.134510552780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.6652296E-03 (-0.8426952E-03)
number of electron 64.0000027 magnetization
augmentation part 0.4921180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
0.9123
free energy = -0.134495859159E+03 energy without entropy= -0.134511135866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.6747572E-04 (-0.1555702E-04)
number of electron 64.0000027 magnetization
augmentation part 0.4921476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6241
1.0148 2.2333
free energy = -0.134495791684E+03 energy without entropy= -0.134511077149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1895060E-04 (-0.2816226E-04)
number of electron 64.0000027 magnetization
augmentation part 0.4916968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
2.2180 0.9709 0.7710
free energy = -0.134495772733E+03 energy without entropy= -0.134511142152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.1147212E-05 (-0.6577567E-05)
number of electron 64.0000027 magnetization
augmentation part 0.4916968 magnetization
free energy = -0.134495773880E+03 energy without entropy= -0.134511140996E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3284 2 -71.9419 3 -72.2269 4 -93.2241 5 -92.8959
6 -92.9999 7 -92.7679 8 -92.6893 9 -92.6259 10 -80.0658
11 -40.1011 12 -40.0458 13 -40.1525 14 -40.0028 15 -40.0151
16 -40.1203 17 -40.2572 18 -40.1488 19 -44.4116 20 -39.6846
21 -39.7130 22 -39.9948 23 -39.8297 24 -39.8252 25 -39.7369
26 -39.8017 27 -39.7880 28 -42.9386 29 -42.8485
E-fermi : -5.0846 XC(G=0): -1.8675 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4390 2.00000
2 -20.3998 2.00000
3 -20.0994 2.00000
4 -19.6218 2.00000
5 -13.4791 2.00000
6 -12.9872 2.00000
7 -12.7918 2.00000
8 -12.6968 2.00000
9 -12.1340 2.00000
10 -11.4169 2.00000
11 -11.2463 2.00000
12 -10.7034 2.00000
13 -9.4043 2.00000
14 -9.2760 2.00000
15 -9.0519 2.00000
16 -8.8881 2.00000
17 -8.6675 2.00000
18 -8.4513 2.00000
19 -8.1417 2.00000
20 -8.0449 2.00000
21 -7.7919 2.00000
22 -7.6437 2.00000
23 -7.4108 2.00000
24 -7.3124 2.00000
25 -7.2722 2.00000
26 -7.2085 2.00000
27 -7.1254 2.00000
28 -6.9711 2.00000
29 -6.8042 2.00000
30 -5.7688 2.00001
31 -5.4994 2.01250
32 -5.2477 1.98787
33 -0.5678 -0.00000
34 -0.2912 -0.00000
35 -0.0405 -0.00000
36 0.0437 -0.00000
37 0.1380 -0.00000
38 0.4411 0.00000
39 0.5145 0.00000
40 0.6594 0.00000
41 0.7179 0.00000
42 0.8005 0.00000
43 0.8699 0.00000
44 0.9436 0.00000
45 1.0579 0.00000
46 1.1499 0.00000
47 1.2003 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4389 2.00000
2 -20.3998 2.00000
3 -20.0994 2.00000
4 -19.6218 2.00000
5 -13.4790 2.00000
6 -12.9872 2.00000
7 -12.7917 2.00000
8 -12.6968 2.00000
9 -12.1338 2.00000
10 -11.4167 2.00000
11 -11.2461 2.00000
12 -10.7033 2.00000
13 -9.4042 2.00000
14 -9.2759 2.00000
15 -9.0518 2.00000
16 -8.8880 2.00000
17 -8.6674 2.00000
18 -8.4512 2.00000
19 -8.1415 2.00000
20 -8.0449 2.00000
21 -7.7920 2.00000
22 -7.6437 2.00000
23 -7.4106 2.00000
24 -7.3123 2.00000
25 -7.2722 2.00000
26 -7.2084 2.00000
27 -7.1252 2.00000
28 -6.9709 2.00000
29 -6.8043 2.00000
30 -5.7686 2.00001
31 -5.4991 2.01257
32 -5.2476 1.98748
33 -0.5718 -0.00000
34 -0.2120 -0.00000
35 -0.0359 -0.00000
36 0.0780 -0.00000
37 0.1299 -0.00000
38 0.4542 0.00000
39 0.4920 0.00000
40 0.6619 0.00000
41 0.7413 0.00000
42 0.8012 0.00000
43 0.8958 0.00000
44 0.9377 0.00000
45 0.9724 0.00000
46 1.0207 0.00000
47 1.1256 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4389 2.00000
2 -20.3998 2.00000
3 -20.0994 2.00000
4 -19.6218 2.00000
5 -13.4790 2.00000
6 -12.9871 2.00000
7 -12.7917 2.00000
8 -12.6968 2.00000
9 -12.1338 2.00000
10 -11.4168 2.00000
11 -11.2462 2.00000
12 -10.7033 2.00000
13 -9.4041 2.00000
14 -9.2760 2.00000
15 -9.0518 2.00000
16 -8.8880 2.00000
17 -8.6674 2.00000
18 -8.4512 2.00000
19 -8.1416 2.00000
20 -8.0449 2.00000
21 -7.7918 2.00000
22 -7.6437 2.00000
23 -7.4107 2.00000
24 -7.3124 2.00000
25 -7.2723 2.00000
26 -7.2086 2.00000
27 -7.1254 2.00000
28 -6.9711 2.00000
29 -6.8042 2.00000
30 -5.7684 2.00001
31 -5.4988 2.01262
32 -5.2475 1.98733
33 -0.5747 -0.00000
34 -0.2713 -0.00000
35 0.0066 -0.00000
36 0.0930 -0.00000
37 0.1618 -0.00000
38 0.3670 0.00000
39 0.5431 0.00000
40 0.6024 0.00000
41 0.6988 0.00000
42 0.7556 0.00000
43 0.8877 0.00000
44 0.9830 0.00000
45 1.0291 0.00000
46 1.1521 0.00000
47 1.1818 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4388 2.00000
2 -20.3998 2.00000
3 -20.0993 2.00000
4 -19.6217 2.00000
5 -13.4789 2.00000
6 -12.9871 2.00000
7 -12.7916 2.00000
8 -12.6968 2.00000
9 -12.1338 2.00000
10 -11.4166 2.00000
11 -11.2460 2.00000
12 -10.7031 2.00000
13 -9.4041 2.00000
14 -9.2758 2.00000
15 -9.0518 2.00000
16 -8.8879 2.00000
17 -8.6673 2.00000
18 -8.4512 2.00000
19 -8.1414 2.00000
20 -8.0448 2.00000
21 -7.7920 2.00000
22 -7.6437 2.00000
23 -7.4105 2.00000
24 -7.3123 2.00000
25 -7.2722 2.00000
26 -7.2085 2.00000
27 -7.1252 2.00000
28 -6.9710 2.00000
29 -6.8042 2.00000
30 -5.7684 2.00001
31 -5.4987 2.01264
32 -5.2473 1.98693
33 -0.5778 -0.00000
34 -0.2044 -0.00000
35 0.0035 -0.00000
36 0.1030 -0.00000
37 0.2214 -0.00000
38 0.4155 0.00000
39 0.5059 0.00000
40 0.6154 0.00000
41 0.6770 0.00000
42 0.8319 0.00000
43 0.8543 0.00000
44 0.9486 0.00000
45 1.0106 0.00000
46 1.0225 0.00000
47 1.0800 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
-0.000 -0.000 -0.004 -9.779 -0.014 -0.006 -12.833 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.950
total augmentation occupancy for first ion, spin component: 1
7.532 -3.449 -0.021 0.009 0.008 0.004 -0.004 -0.003
-3.449 1.657 0.030 -0.004 -0.003 -0.004 0.003 0.002
-0.021 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.009 -0.004 0.013 2.060 0.054 -0.008 -0.244 -0.034
0.008 -0.003 0.024 0.054 2.354 -0.006 -0.034 -0.430
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2149.89602 -225.69949 -240.99787 230.86191 -65.20301 10.66977
Hartree 2494.11169 483.55414 445.79290 132.89088 -50.67177 2.65825
E(xc) -230.20710 -230.94333 -230.86153 0.20918 -0.01366 0.11629
Local -5283.96611 -912.31132 -858.34287 -359.97041 116.82532 -8.12404
n-local 108.51211 106.92037 104.66070 1.34696 0.58089 0.27483
augment -20.33019 -20.10384 -20.93965 0.06782 0.20514 -0.27425
Kinetic 774.00241 789.76560 791.99222 -5.20655 -1.73466 -5.42298
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5118705 -3.3485763 -3.2268030 0.1997876 -0.0117464 -0.1021252
in kB -1.8631768 -2.4838023 -2.3934772 0.1481922 -0.0087128 -0.0757512
external PRESSURE = -2.2468188 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.214E+02 -.155E+02 -.346E+02 -.200E+02 0.156E+02 -.613E-01 -.144E+01 -.147E+00 0.112E-01 -.291E-02 -.101E-01
-.314E+02 -.985E+01 -.262E+02 0.304E+02 0.106E+02 0.250E+02 0.102E+01 -.786E+00 0.123E+01 -.124E-01 0.562E-02 0.362E-02
0.606E+02 0.356E+02 0.603E+02 -.538E+02 -.361E+02 -.538E+02 -.687E+01 0.516E+00 -.648E+01 -.757E-02 0.521E-02 -.109E-03
0.101E+02 -.923E+02 -.993E+02 -.107E+02 0.934E+02 0.102E+03 0.581E+00 -.107E+01 -.217E+01 0.726E-02 -.663E-03 -.511E-02
0.982E+02 -.667E+01 0.234E+02 -.101E+03 0.690E+01 -.234E+02 0.240E+01 -.235E+00 0.367E-01 -.983E-03 -.501E-03 -.230E-02
-.265E+02 0.135E+03 -.130E+02 0.271E+02 -.137E+03 0.131E+02 -.531E+00 0.201E+01 -.158E+00 0.218E-02 -.297E-03 -.112E-02
-.538E+02 0.222E+01 0.120E+03 0.537E+02 -.253E+01 -.122E+03 0.364E-01 0.310E+00 0.208E+01 -.154E-02 0.135E-02 0.123E-02
-.856E+02 -.600E+02 -.362E+02 0.875E+02 0.603E+02 0.366E+02 -.186E+01 -.297E+00 -.377E+00 -.826E-03 0.146E-02 0.170E-02
0.446E+02 0.489E+02 -.123E+03 -.452E+02 -.495E+02 0.125E+03 0.546E+00 0.610E+00 -.232E+01 -.236E-03 0.146E-02 -.997E-03
-.114E+03 -.941E+02 0.782E+02 0.150E+03 0.884E+02 -.652E+02 -.353E+02 0.568E+01 -.130E+02 0.204E-01 0.110E-02 0.642E-02
0.196E+02 -.458E+02 -.140E+02 -.214E+02 0.483E+02 0.143E+02 0.184E+01 -.249E+01 -.377E+00 0.212E-03 -.421E-04 -.138E-03
-.206E+02 -.694E+01 -.456E+02 0.225E+02 0.647E+01 0.481E+02 -.187E+01 0.476E+00 -.252E+01 0.443E-03 -.299E-03 -.584E-03
0.181E+02 -.383E+02 0.429E+01 -.188E+02 0.413E+02 -.434E+01 0.798E+00 -.298E+01 0.549E-01 -.587E-04 -.778E-04 -.420E-03
0.181E+02 0.180E+02 -.269E+02 -.197E+02 -.194E+02 0.292E+02 0.157E+01 0.145E+01 -.226E+01 -.686E-04 -.234E-03 0.111E-03
0.160E+02 0.152E+02 0.383E+02 -.168E+02 -.165E+02 -.410E+02 0.800E+00 0.128E+01 0.266E+01 0.342E-03 -.364E-04 -.176E-03
-.177E+02 0.262E+02 0.283E+02 0.196E+02 -.268E+02 -.306E+02 -.190E+01 0.531E+00 0.234E+01 0.674E-05 0.493E-03 0.116E-03
0.206E+02 0.409E+02 0.458E+00 -.229E+02 -.429E+02 -.624E+00 0.233E+01 0.201E+01 0.166E+00 0.209E-03 -.279E-05 -.221E-03
-.157E+02 0.227E+02 -.359E+02 0.172E+02 -.231E+02 0.386E+02 -.153E+01 0.448E+00 -.265E+01 0.186E-03 0.453E-04 -.278E-03
0.234E+02 -.366E+02 0.959E+02 -.261E+02 0.387E+02 -.103E+03 0.276E+01 -.213E+01 0.749E+01 0.275E-02 -.178E-02 0.507E-02
-.111E+02 -.337E+02 0.358E+02 0.119E+02 0.363E+02 -.374E+02 -.769E+00 -.252E+01 0.158E+01 -.618E-04 0.224E-03 0.244E-03
-.203E+02 0.356E+02 0.311E+02 0.215E+02 -.380E+02 -.325E+02 -.127E+01 0.245E+01 0.134E+01 0.189E-03 -.426E-05 -.215E-03
-.186E+02 -.152E+02 0.284E+02 0.200E+02 0.157E+02 -.310E+02 -.139E+01 -.541E+00 0.262E+01 -.106E-03 0.549E-03 -.383E-03
-.221E+02 0.182E+02 -.277E+02 0.238E+02 -.201E+02 0.294E+02 -.174E+01 0.190E+01 -.171E+01 0.819E-04 0.457E-04 0.143E-03
-.430E+01 -.402E+02 -.226E+02 0.405E+01 0.428E+02 0.241E+02 0.237E+00 -.265E+01 -.148E+01 -.204E-03 -.240E-03 0.252E-03
0.280E+02 -.154E+02 -.259E+02 -.306E+02 0.170E+02 0.263E+02 0.257E+01 -.161E+01 -.449E+00 0.120E-03 0.136E-03 -.258E-03
-.123E+02 0.378E+01 -.446E+02 0.140E+02 -.353E+01 0.471E+02 -.170E+01 -.243E+00 -.249E+01 0.799E-04 0.225E-03 -.226E-03
0.903E+01 0.442E+02 -.135E+02 -.976E+01 -.472E+02 0.131E+02 0.730E+00 0.295E+01 0.363E+00 -.184E-03 0.298E-03 0.844E-04
0.331E+02 0.705E+02 0.385E+02 -.359E+02 -.767E+02 -.412E+02 0.278E+01 0.614E+01 0.275E+01 -.209E-03 0.128E-02 0.475E-03
0.510E+02 -.479E+02 0.160E+01 -.561E+02 0.530E+02 -.635E+00 0.506E+01 -.513E+01 -.963E+00 0.533E-03 -.108E-02 -.175E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.465E+01 0.148E+02 -.284E-13 0.711E-14 0.291E-13 -.308E+02 0.464E+01 -.148E+02 0.217E-01 0.113E-01 -.332E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77967 5.86239 6.26870 0.013785 0.000080 -0.004787
11.69302 5.60440 6.56492 -0.010115 0.005441 -0.003147
9.42715 5.08294 4.96601 -0.014462 0.008222 -0.002566
4.80719 7.24133 6.51920 0.011757 0.000962 -0.005715
2.05453 5.98904 5.98178 0.019679 -0.002817 -0.005522
4.44422 4.23927 6.33768 0.013242 0.002475 -0.001840
11.11699 5.38555 4.92888 -0.010054 0.001319 0.001986
13.23857 6.33111 6.90761 -0.021392 -0.004838 0.014086
10.73914 4.98477 7.89472 -0.015370 -0.000773 0.001994
5.90133 7.47794 5.28767 0.017703 0.006534 0.000032
3.91937 8.42791 6.69089 0.011832 -0.001333 -0.001205
5.68512 7.00963 7.69726 0.012430 -0.002594 -0.003225
1.68334 7.43401 5.95576 0.012168 -0.002772 0.000842
1.31078 5.29156 7.06817 0.004477 -0.001832 -0.005532
1.67653 5.35997 4.67935 0.010622 0.000708 -0.004569
5.37518 3.98025 5.19865 0.011180 -0.015788 -0.002018
3.30019 3.28226 6.25289 0.005928 0.000407 0.001411
5.18494 4.02597 7.61636 0.011166 0.003335 -0.003502
5.54843 7.72775 4.41821 0.014746 -0.004048 -0.004051
11.49509 6.61601 4.16928 -0.003932 0.000019 -0.009128
11.72942 4.18683 4.27799 -0.011659 0.000053 0.007981
13.93261 6.58447 5.60494 0.007984 -0.012816 0.010926
14.07630 5.41445 7.73295 -0.021128 0.009987 0.024631
13.11803 7.63139 7.63697 -0.016402 0.005386 -0.003928
9.48832 5.76846 8.11568 -0.017127 -0.010952 0.006006
11.59505 5.11914 9.11661 -0.008963 0.005709 -0.000175
10.38710 3.54472 7.71591 -0.005175 -0.002077 -0.002796
9.03876 4.23007 4.57698 -0.012330 0.007989 -0.009795
8.72016 5.80203 5.09504 -0.010592 0.004014 0.003605
-----------------------------------------------------------------------------------
total drift: -0.009636 0.003720 -0.011735
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4957738803 eV
energy without entropy= -134.5111409958 energy(sigma->0) = -134.50089625
d Force = 0.1709300E-02[ 0.164E-02, 0.178E-02] d Energy = 0.1741094E-02-0.318E-04
d Force = 0.8084956E-01[ 0.808E-01, 0.809E-01] d Ewald = 0.8084777E-01 0.179E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.359E-03 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 7.7260
eigenvalue spectrum of G is 31.0827 31.0827 7.6115 3.6613 3.9059 3.9059 1.1152 1.1152 0.3255 0.5903
0.5903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.7743377E-03 (-0.1406103E-01)
number of electron 64.0000024 magnetization
augmentation part 0.4915977 magnetization
free energy = -0.134496547071E+03 energy without entropy= -0.134511892754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2446344E-03 (-0.3047117E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4920141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
0.9034
free energy = -0.134496791705E+03 energy without entropy= -0.134512090717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.1856615E-04 (-0.5546816E-05)
number of electron 64.0000024 magnetization
augmentation part 0.4920396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6201
1.0207 2.2195
free energy = -0.134496773139E+03 energy without entropy= -0.134512079770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3095892E-05 (-0.9948638E-05)
number of electron 64.0000024 magnetization
augmentation part 0.4920396 magnetization
free energy = -0.134496770043E+03 energy without entropy= -0.134512126688E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3295 2 -71.9420 3 -72.2271 4 -93.2249 5 -92.8965
6 -93.0010 7 -92.7678 8 -92.6890 9 -92.6268 10 -80.0641
11 -40.1018 12 -40.0461 13 -40.1518 14 -40.0017 15 -40.0159
16 -40.1217 17 -40.2572 18 -40.1503 19 -44.4115 20 -39.6827
21 -39.7129 22 -39.9929 23 -39.8287 24 -39.8245 25 -39.7387
26 -39.8020 27 -39.7887 28 -42.9385 29 -42.8483
E-fermi : -5.0848 XC(G=0): -1.8669 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4383 2.00000
2 -20.3999 2.00000
3 -20.1007 2.00000
4 -19.6225 2.00000
5 -13.4786 2.00000
6 -12.9872 2.00000
7 -12.7930 2.00000
8 -12.6958 2.00000
9 -12.1342 2.00000
10 -11.4170 2.00000
11 -11.2462 2.00000
12 -10.7038 2.00000
13 -9.4047 2.00000
14 -9.2756 2.00000
15 -9.0519 2.00000
16 -8.8885 2.00000
17 -8.6681 2.00000
18 -8.4513 2.00000
19 -8.1422 2.00000
20 -8.0446 2.00000
21 -7.7922 2.00000
22 -7.6436 2.00000
23 -7.4105 2.00000
24 -7.3128 2.00000
25 -7.2719 2.00000
26 -7.2093 2.00000
27 -7.1275 2.00000
28 -6.9704 2.00000
29 -6.8032 2.00000
30 -5.7701 2.00001
31 -5.4998 2.01246
32 -5.2480 1.98791
33 -0.5683 -0.00000
34 -0.2911 -0.00000
35 -0.0410 -0.00000
36 0.0439 -0.00000
37 0.1379 -0.00000
38 0.4405 0.00000
39 0.5145 0.00000
40 0.6595 0.00000
41 0.7183 0.00000
42 0.8007 0.00000
43 0.8699 0.00000
44 0.9437 0.00000
45 1.0578 0.00000
46 1.1498 0.00000
47 1.2006 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4382 2.00000
2 -20.3999 2.00000
3 -20.1007 2.00000
4 -19.6225 2.00000
5 -13.4786 2.00000
6 -12.9872 2.00000
7 -12.7930 2.00000
8 -12.6958 2.00000
9 -12.1341 2.00000
10 -11.4167 2.00000
11 -11.2460 2.00000
12 -10.7037 2.00000
13 -9.4046 2.00000
14 -9.2755 2.00000
15 -9.0519 2.00000
16 -8.8885 2.00000
17 -8.6679 2.00000
18 -8.4512 2.00000
19 -8.1421 2.00000
20 -8.0446 2.00000
21 -7.7923 2.00000
22 -7.6436 2.00000
23 -7.4103 2.00000
24 -7.3128 2.00000
25 -7.2718 2.00000
26 -7.2091 2.00000
27 -7.1273 2.00000
28 -6.9702 2.00000
29 -6.8033 2.00000
30 -5.7700 2.00001
31 -5.4995 2.01253
32 -5.2478 1.98753
33 -0.5723 -0.00000
34 -0.2120 -0.00000
35 -0.0363 -0.00000
36 0.0784 -0.00000
37 0.1294 -0.00000
38 0.4551 0.00000
39 0.4913 0.00000
40 0.6619 0.00000
41 0.7415 0.00000
42 0.8012 0.00000
43 0.8956 0.00000
44 0.9379 0.00000
45 0.9731 0.00000
46 1.0208 0.00000
47 1.1256 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4382 2.00000
2 -20.3998 2.00000
3 -20.1007 2.00000
4 -19.6225 2.00000
5 -13.4785 2.00000
6 -12.9871 2.00000
7 -12.7930 2.00000
8 -12.6958 2.00000
9 -12.1341 2.00000
10 -11.4168 2.00000
11 -11.2461 2.00000
12 -10.7037 2.00000
13 -9.4045 2.00000
14 -9.2756 2.00000
15 -9.0518 2.00000
16 -8.8884 2.00000
17 -8.6680 2.00000
18 -8.4512 2.00000
19 -8.1421 2.00000
20 -8.0445 2.00000
21 -7.7921 2.00000
22 -7.6436 2.00000
23 -7.4104 2.00000
24 -7.3128 2.00000
25 -7.2719 2.00000
26 -7.2093 2.00000
27 -7.1274 2.00000
28 -6.9704 2.00000
29 -6.8032 2.00000
30 -5.7697 2.00001
31 -5.4993 2.01258
32 -5.2478 1.98737
33 -0.5752 -0.00000
34 -0.2713 -0.00000
35 0.0065 -0.00000
36 0.0932 -0.00000
37 0.1616 -0.00000
38 0.3669 0.00000
39 0.5430 0.00000
40 0.6025 0.00000
41 0.6981 0.00000
42 0.7559 0.00000
43 0.8874 0.00000
44 0.9830 0.00000
45 1.0294 0.00000
46 1.1518 0.00000
47 1.1815 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4381 2.00000
2 -20.3998 2.00000
3 -20.1007 2.00000
4 -19.6225 2.00000
5 -13.4785 2.00000
6 -12.9871 2.00000
7 -12.7929 2.00000
8 -12.6957 2.00000
9 -12.1341 2.00000
10 -11.4166 2.00000
11 -11.2459 2.00000
12 -10.7035 2.00000
13 -9.4045 2.00000
14 -9.2754 2.00000
15 -9.0518 2.00000
16 -8.8883 2.00000
17 -8.6679 2.00000
18 -8.4512 2.00000
19 -8.1419 2.00000
20 -8.0445 2.00000
21 -7.7923 2.00000
22 -7.6436 2.00000
23 -7.4102 2.00000
24 -7.3127 2.00000
25 -7.2718 2.00000
26 -7.2093 2.00000
27 -7.1273 2.00000
28 -6.9703 2.00000
29 -6.8032 2.00000
30 -5.7697 2.00001
31 -5.4991 2.01260
32 -5.2476 1.98697
33 -0.5784 -0.00000
34 -0.2045 -0.00000
35 0.0033 -0.00000
36 0.1033 -0.00000
37 0.2210 -0.00000
38 0.4149 0.00000
39 0.5066 0.00000
40 0.6152 0.00000
41 0.6768 0.00000
42 0.8327 0.00000
43 0.8542 0.00000
44 0.9488 0.00000
45 1.0108 0.00000
46 1.0233 0.00000
47 1.0798 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
-0.000 -0.000 -0.004 -9.779 -0.014 -0.006 -12.833 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.532 -3.449 -0.021 0.009 0.009 0.005 -0.004 -0.004
-3.449 1.657 0.030 -0.003 -0.005 -0.004 0.003 0.002
-0.021 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.009 -0.003 0.013 2.060 0.054 -0.008 -0.244 -0.034
0.009 -0.005 0.024 0.054 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.004 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2149.37273 -225.53775 -240.65227 230.72081 -64.95315 11.01067
Hartree 2493.63072 483.79485 446.00671 132.69522 -50.61246 2.85805
E(xc) -230.20754 -230.94272 -230.86029 0.20993 -0.01318 0.11628
Local -5282.94748 -912.74543 -858.86818 -359.60747 116.57610 -8.64549
n-local 108.51226 106.90823 104.66202 1.34276 0.58660 0.27739
augment -20.33028 -20.10077 -20.93963 0.06698 0.20176 -0.27473
Kinetic 773.98594 789.81278 791.95490 -5.22983 -1.79338 -5.42963
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5143641 -3.3415182 -3.2274462 0.1983945 -0.0077166 -0.0874507
in kB -1.8650265 -2.4785670 -2.3939542 0.1471589 -0.0057238 -0.0648665
external PRESSURE = -2.2458492 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.214E+02 -.153E+02 -.346E+02 -.199E+02 0.154E+02 -.773E-01 -.144E+01 -.119E+00 0.102E-01 -.242E-02 -.630E-02
-.314E+02 -.100E+02 -.262E+02 0.304E+02 0.108E+02 0.249E+02 0.104E+01 -.814E+00 0.124E+01 -.664E-02 0.448E-02 0.191E-02
0.605E+02 0.356E+02 0.604E+02 -.536E+02 -.361E+02 -.539E+02 -.686E+01 0.519E+00 -.646E+01 -.615E-02 0.414E-02 0.323E-03
0.102E+02 -.922E+02 -.993E+02 -.108E+02 0.933E+02 0.102E+03 0.580E+00 -.107E+01 -.217E+01 0.785E-02 -.135E-02 -.420E-02
0.984E+02 -.664E+01 0.234E+02 -.101E+03 0.688E+01 -.234E+02 0.238E+01 -.244E+00 0.490E-01 -.689E-04 -.548E-03 -.189E-02
-.265E+02 0.135E+03 -.130E+02 0.270E+02 -.137E+03 0.131E+02 -.531E+00 0.201E+01 -.166E+00 0.285E-02 0.541E-03 -.831E-03
-.539E+02 0.228E+01 0.120E+03 0.538E+02 -.259E+01 -.122E+03 0.311E-01 0.315E+00 0.208E+01 -.143E-02 0.124E-02 0.158E-02
-.858E+02 -.600E+02 -.363E+02 0.876E+02 0.603E+02 0.366E+02 -.185E+01 -.292E+00 -.381E+00 -.182E-02 0.654E-03 0.136E-02
0.446E+02 0.490E+02 -.123E+03 -.451E+02 -.496E+02 0.125E+03 0.541E+00 0.612E+00 -.232E+01 -.784E-03 0.126E-02 -.714E-03
-.114E+03 -.943E+02 0.781E+02 0.150E+03 0.887E+02 -.651E+02 -.353E+02 0.559E+01 -.130E+02 0.243E-01 0.696E-03 0.688E-02
0.196E+02 -.458E+02 -.140E+02 -.214E+02 0.482E+02 0.144E+02 0.184E+01 -.249E+01 -.378E+00 0.554E-03 0.569E-04 -.943E-04
-.206E+02 -.694E+01 -.456E+02 0.225E+02 0.646E+01 0.482E+02 -.187E+01 0.476E+00 -.252E+01 0.762E-03 -.307E-03 -.745E-03
0.181E+02 -.383E+02 0.427E+01 -.189E+02 0.413E+02 -.432E+01 0.799E+00 -.298E+01 0.539E-01 0.573E-07 -.158E-03 -.392E-03
0.181E+02 0.180E+02 -.269E+02 -.197E+02 -.194E+02 0.292E+02 0.156E+01 0.145E+01 -.226E+01 0.284E-04 -.135E-03 -.225E-04
0.160E+02 0.152E+02 0.383E+02 -.168E+02 -.165E+02 -.410E+02 0.802E+00 0.128E+01 0.266E+01 0.345E-03 -.890E-05 -.181E-03
-.177E+02 0.262E+02 0.282E+02 0.196E+02 -.268E+02 -.306E+02 -.190E+01 0.534E+00 0.234E+01 0.224E-03 0.481E-03 0.153E-03
0.206E+02 0.409E+02 0.433E+00 -.229E+02 -.429E+02 -.597E+00 0.233E+01 0.201E+01 0.165E+00 0.457E-03 -.554E-04 -.167E-03
-.157E+02 0.227E+02 -.359E+02 0.172E+02 -.231E+02 0.386E+02 -.153E+01 0.446E+00 -.265E+01 0.380E-03 0.129E-03 -.306E-03
0.234E+02 -.365E+02 0.960E+02 -.262E+02 0.386E+02 -.103E+03 0.276E+01 -.212E+01 0.749E+01 0.318E-02 -.142E-02 0.455E-02
-.111E+02 -.337E+02 0.358E+02 0.119E+02 0.362E+02 -.374E+02 -.771E+00 -.252E+01 0.158E+01 -.262E-03 0.150E-03 0.258E-03
-.203E+02 0.356E+02 0.311E+02 0.215E+02 -.380E+02 -.324E+02 -.127E+01 0.245E+01 0.134E+01 0.282E-04 0.698E-05 -.131E-03
-.187E+02 -.151E+02 0.284E+02 0.201E+02 0.157E+02 -.310E+02 -.140E+01 -.537E+00 0.262E+01 -.319E-03 0.338E-03 -.902E-04
-.221E+02 0.182E+02 -.277E+02 0.239E+02 -.201E+02 0.294E+02 -.173E+01 0.190E+01 -.171E+01 -.207E-03 0.993E-04 0.136E-03
-.432E+01 -.402E+02 -.226E+02 0.406E+01 0.429E+02 0.240E+02 0.237E+00 -.265E+01 -.148E+01 -.364E-03 -.297E-03 0.232E-03
0.280E+02 -.153E+02 -.259E+02 -.306E+02 0.169E+02 0.263E+02 0.257E+01 -.161E+01 -.452E+00 -.120E-03 0.141E-03 -.215E-03
-.124E+02 0.378E+01 -.446E+02 0.140E+02 -.353E+01 0.471E+02 -.170E+01 -.244E+00 -.249E+01 -.122E-03 0.168E-03 -.970E-04
0.899E+01 0.442E+02 -.134E+02 -.972E+01 -.472E+02 0.131E+02 0.727E+00 0.295E+01 0.363E+00 -.322E-03 0.226E-03 0.143E-03
0.331E+02 0.705E+02 0.385E+02 -.359E+02 -.766E+02 -.413E+02 0.278E+01 0.614E+01 0.275E+01 -.516E-03 0.850E-03 0.264E-03
0.510E+02 -.479E+02 0.152E+01 -.561E+02 0.530E+02 -.549E+00 0.506E+01 -.513E+01 -.972E+00 -.154E-03 -.389E-03 0.864E-07
-----------------------------------------------------------------------------------------------
0.307E+02 -.454E+01 0.148E+02 0.000E+00 0.000E+00 -.671E-13 -.308E+02 0.453E+01 -.148E+02 0.318E-01 0.857E-02 0.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78180 5.86232 6.26728 0.013771 0.000874 -0.001528
11.69087 5.60539 6.56474 -0.011988 0.000013 0.002234
9.42562 5.08362 4.96547 -0.011761 0.006994 -0.000708
4.80901 7.24143 6.51871 0.015495 0.000055 -0.003815
2.05667 5.98875 5.98098 0.010200 -0.001186 -0.000976
4.44580 4.23903 6.33728 0.010547 -0.001121 -0.003840
11.11559 5.38572 4.92875 -0.008565 0.004950 -0.001654
13.23628 6.33123 6.90896 -0.012299 0.001695 0.012945
10.73751 4.98482 7.89467 -0.014244 -0.001627 -0.000805
5.90356 7.47892 5.28768 -0.001714 0.001528 -0.005301
3.92090 8.42764 6.69093 0.011324 -0.000168 -0.001845
5.68672 7.00949 7.69688 0.013014 -0.002613 -0.002863
1.68528 7.43366 5.95545 0.012615 -0.001739 0.000858
1.31314 5.29089 7.06769 0.005493 -0.000031 -0.008508
1.67813 5.36046 4.67844 0.011286 -0.000872 -0.005777
5.37650 3.97835 5.19835 0.011216 -0.014466 -0.001604
3.30095 3.28271 6.25329 0.008512 0.001311 0.001088
5.18629 4.02634 7.61607 0.013041 0.003230 -0.002463
5.55025 7.72704 4.41784 0.017444 -0.004520 -0.001047
11.49453 6.61559 4.16832 -0.003907 -0.000965 -0.007536
11.72821 4.18676 4.27857 -0.011925 -0.001163 0.007509
13.93292 6.58270 5.60710 0.007313 -0.013132 0.012313
14.07162 5.41469 7.73705 -0.018642 0.011233 0.022806
13.11579 7.63256 7.63647 -0.016075 0.005367 -0.003870
9.48620 5.76733 8.11652 -0.017249 -0.009859 0.004755
11.59403 5.11975 9.11607 -0.009048 0.005932 0.000256
10.38676 3.54445 7.71588 -0.005015 -0.001803 -0.003472
9.03670 4.23124 4.57588 -0.010439 0.008902 -0.009705
8.71888 5.80275 5.09572 -0.008397 0.003182 0.002555
-----------------------------------------------------------------------------------
total drift: -0.027372 -0.004041 -0.004604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4967700432 eV
energy without entropy= -134.5121266881 energy(sigma->0) = -134.50188892
d Force = 0.9350146E-03[ 0.873E-03, 0.997E-03] d Energy = 0.9961629E-03-0.611E-04
d Force = 0.1595477E-01[ 0.158E-01, 0.161E-01] d Ewald = 0.1595447E-01 0.299E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.301E-03 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.5131
eigenvalue spectrum of G is 35.3107 35.3107 7.9540 7.6329 7.6329 2.8471 1.5108 1.5108 0.3866 0.3866
0.4213 1.2527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9866188E-03 (-0.2314722E-01)
number of electron 64.0000021 magnetization
augmentation part 0.4915828 magnetization
free energy = -0.134497759758E+03 energy without entropy= -0.134513082802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3601952E-03 (-0.4703989E-03)
number of electron 64.0000021 magnetization
augmentation part 0.4921723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9297
0.9297
free energy = -0.134498119953E+03 energy without entropy= -0.134513362987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.3804876E-04 (-0.9720046E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4921873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6289
1.0135 2.2443
free energy = -0.134498081904E+03 energy without entropy= -0.134513338627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) : 0.7864251E-05 (-0.1731671E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4918242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
2.2369 0.9481 0.7831
free energy = -0.134498074040E+03 energy without entropy= -0.134513404401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) : 0.1078333E-06 (-0.3562687E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4918242 magnetization
free energy = -0.134498073932E+03 energy without entropy= -0.134513396053E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3291 2 -71.9425 3 -72.2279 4 -93.2238 5 -92.8973
6 -93.0018 7 -92.7683 8 -92.6895 9 -92.6263 10 -80.0694
11 -40.0992 12 -40.0470 13 -40.1518 14 -40.0033 15 -40.0155
16 -40.1231 17 -40.2579 18 -40.1506 19 -44.4155 20 -39.6829
21 -39.7130 22 -39.9915 23 -39.8283 24 -39.8254 25 -39.7397
26 -39.7995 27 -39.7891 28 -42.9392 29 -42.8489
E-fermi : -5.0851 XC(G=0): -1.8676 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4438 2.00000
2 -20.4004 2.00000
3 -20.0993 2.00000
4 -19.6223 2.00000
5 -13.4821 2.00000
6 -12.9861 2.00000
7 -12.7943 2.00000
8 -12.6942 2.00000
9 -12.1369 2.00000
10 -11.4173 2.00000
11 -11.2464 2.00000
12 -10.7042 2.00000
13 -9.4048 2.00000
14 -9.2747 2.00000
15 -9.0523 2.00000
16 -8.8891 2.00000
17 -8.6677 2.00000
18 -8.4509 2.00000
19 -8.1441 2.00000
20 -8.0445 2.00000
21 -7.7939 2.00000
22 -7.6433 2.00000
23 -7.4100 2.00000
24 -7.3141 2.00000
25 -7.2720 2.00000
26 -7.2104 2.00000
27 -7.1307 2.00000
28 -6.9689 2.00000
29 -6.8028 2.00000
30 -5.7706 2.00001
31 -5.5007 2.01232
32 -5.2483 1.98805
33 -0.5684 -0.00000
34 -0.2918 -0.00000
35 -0.0418 -0.00000
36 0.0447 -0.00000
37 0.1383 -0.00000
38 0.4400 0.00000
39 0.5146 0.00000
40 0.6593 0.00000
41 0.7179 0.00000
42 0.8011 0.00000
43 0.8696 0.00000
44 0.9421 0.00000
45 1.0580 0.00000
46 1.1492 0.00000
47 1.2000 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4437 2.00000
2 -20.4004 2.00000
3 -20.0993 2.00000
4 -19.6223 2.00000
5 -13.4820 2.00000
6 -12.9861 2.00000
7 -12.7943 2.00000
8 -12.6942 2.00000
9 -12.1368 2.00000
10 -11.4170 2.00000
11 -11.2462 2.00000
12 -10.7041 2.00000
13 -9.4047 2.00000
14 -9.2746 2.00000
15 -9.0522 2.00000
16 -8.8890 2.00000
17 -8.6676 2.00000
18 -8.4508 2.00000
19 -8.1440 2.00000
20 -8.0445 2.00000
21 -7.7940 2.00000
22 -7.6433 2.00000
23 -7.4098 2.00000
24 -7.3140 2.00000
25 -7.2720 2.00000
26 -7.2102 2.00000
27 -7.1305 2.00000
28 -6.9687 2.00000
29 -6.8028 2.00000
30 -5.7704 2.00001
31 -5.5004 2.01239
32 -5.2482 1.98766
33 -0.5724 -0.00000
34 -0.2123 -0.00000
35 -0.0371 -0.00000
36 0.0786 -0.00000
37 0.1292 -0.00000
38 0.4547 0.00000
39 0.4908 0.00000
40 0.6618 0.00000
41 0.7419 0.00000
42 0.8014 0.00000
43 0.8953 0.00000
44 0.9383 0.00000
45 0.9726 0.00000
46 1.0208 0.00000
47 1.1251 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4437 2.00000
2 -20.4004 2.00000
3 -20.0993 2.00000
4 -19.6223 2.00000
5 -13.4820 2.00000
6 -12.9861 2.00000
7 -12.7943 2.00000
8 -12.6942 2.00000
9 -12.1368 2.00000
10 -11.4172 2.00000
11 -11.2463 2.00000
12 -10.7041 2.00000
13 -9.4047 2.00000
14 -9.2747 2.00000
15 -9.0522 2.00000
16 -8.8889 2.00000
17 -8.6676 2.00000
18 -8.4509 2.00000
19 -8.1440 2.00000
20 -8.0445 2.00000
21 -7.7938 2.00000
22 -7.6433 2.00000
23 -7.4098 2.00000
24 -7.3141 2.00000
25 -7.2721 2.00000
26 -7.2104 2.00000
27 -7.1307 2.00000
28 -6.9688 2.00000
29 -6.8027 2.00000
30 -5.7702 2.00001
31 -5.5002 2.01244
32 -5.2481 1.98751
33 -0.5753 -0.00000
34 -0.2720 -0.00000
35 0.0062 -0.00000
36 0.0937 -0.00000
37 0.1620 -0.00000
38 0.3660 0.00000
39 0.5437 0.00000
40 0.6024 0.00000
41 0.6972 0.00000
42 0.7559 0.00000
43 0.8868 0.00000
44 0.9834 0.00000
45 1.0296 0.00000
46 1.1512 0.00000
47 1.1797 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4436 2.00000
2 -20.4004 2.00000
3 -20.0993 2.00000
4 -19.6222 2.00000
5 -13.4819 2.00000
6 -12.9860 2.00000
7 -12.7942 2.00000
8 -12.6942 2.00000
9 -12.1368 2.00000
10 -11.4169 2.00000
11 -11.2461 2.00000
12 -10.7039 2.00000
13 -9.4046 2.00000
14 -9.2745 2.00000
15 -9.0522 2.00000
16 -8.8889 2.00000
17 -8.6675 2.00000
18 -8.4508 2.00000
19 -8.1438 2.00000
20 -8.0444 2.00000
21 -7.7940 2.00000
22 -7.6433 2.00000
23 -7.4097 2.00000
24 -7.3139 2.00000
25 -7.2720 2.00000
26 -7.2104 2.00000
27 -7.1306 2.00000
28 -6.9687 2.00000
29 -6.8027 2.00000
30 -5.7702 2.00001
31 -5.5001 2.01246
32 -5.2479 1.98710
33 -0.5785 -0.00000
34 -0.2049 -0.00000
35 0.0030 -0.00000
36 0.1034 -0.00000
37 0.2209 -0.00000
38 0.4139 0.00000
39 0.5064 0.00000
40 0.6158 0.00000
41 0.6764 0.00000
42 0.8314 0.00000
43 0.8546 0.00000
44 0.9488 0.00000
45 1.0108 0.00000
46 1.0224 0.00000
47 1.0794 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.002 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.002 -12.952 -0.006 -0.002
-0.000 -0.000 -0.004 -9.779 -0.014 -0.006 -12.833 -0.021
-0.000 -0.000 -0.002 -0.014 -9.855 -0.002 -0.021 -12.950
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.011 0.007 0.005 -0.005 -0.003
-3.448 1.657 0.030 -0.005 -0.003 -0.004 0.003 0.002
-0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.011 -0.005 0.013 2.060 0.054 -0.008 -0.244 -0.034
0.007 -0.003 0.024 0.054 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2148.46055 -225.28919 -239.95667 230.58589 -64.73426 11.19898
Hartree 2492.94498 484.12603 446.38090 132.45404 -50.56195 3.07570
E(xc) -230.20763 -230.94195 -230.85764 0.21060 -0.01213 0.11699
Local -5281.36679 -913.37527 -859.86218 -359.19543 116.37104 -9.06282
n-local 108.50694 106.90102 104.65647 1.34307 0.58881 0.25646
augment -20.32840 -20.09807 -20.94136 0.06509 0.19826 -0.27293
Kinetic 773.99144 789.87727 791.88663 -5.26775 -1.86531 -5.41662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5296234 -3.3308670 -3.2245600 0.1955127 -0.0155349 -0.1042497
in kB -1.8763450 -2.4706665 -2.3918134 0.1450213 -0.0115230 -0.0773271
external PRESSURE = -2.2462750 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
-----------------------------------------------------------------------------------------------
0.348E+02 0.214E+02 -.151E+02 -.347E+02 -.200E+02 0.152E+02 -.827E-01 -.145E+01 -.898E-01 0.118E-01 -.747E-03 -.667E-02
-.315E+02 -.102E+02 -.261E+02 0.305E+02 0.110E+02 0.248E+02 0.104E+01 -.831E+00 0.124E+01 -.100E-01 0.395E-02 0.339E-02
0.603E+02 0.356E+02 0.605E+02 -.535E+02 -.361E+02 -.540E+02 -.688E+01 0.533E+00 -.646E+01 -.723E-02 0.454E-02 -.197E-03
0.104E+02 -.922E+02 -.995E+02 -.110E+02 0.932E+02 0.102E+03 0.569E+00 -.107E+01 -.216E+01 0.690E-02 -.540E-03 -.446E-02
0.985E+02 -.659E+01 0.233E+02 -.101E+03 0.685E+01 -.234E+02 0.239E+01 -.259E+00 0.499E-01 -.701E-03 -.144E-03 -.171E-02
-.264E+02 0.135E+03 -.130E+02 0.269E+02 -.137E+03 0.132E+02 -.525E+00 0.201E+01 -.172E+00 0.294E-02 -.192E-03 -.861E-03
-.540E+02 0.230E+01 0.120E+03 0.540E+02 -.262E+01 -.122E+03 0.245E-01 0.323E+00 0.209E+01 -.258E-02 0.853E-03 0.219E-03
-.859E+02 -.600E+02 -.363E+02 0.878E+02 0.603E+02 0.367E+02 -.185E+01 -.298E+00 -.395E+00 -.687E-03 0.132E-02 0.191E-02
0.446E+02 0.491E+02 -.123E+03 -.451E+02 -.497E+02 0.125E+03 0.536E+00 0.615E+00 -.232E+01 -.133E-02 0.913E-03 -.326E-03
-.114E+03 -.946E+02 0.781E+02 0.149E+03 0.891E+02 -.650E+02 -.353E+02 0.550E+01 -.130E+02 0.148E-01 -.108E-02 0.527E-02
0.196E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.184E+01 -.249E+01 -.379E+00 0.418E-03 -.108E-03 -.187E-03
-.206E+02 -.693E+01 -.457E+02 0.224E+02 0.645E+01 0.482E+02 -.187E+01 0.477E+00 -.252E+01 0.504E-03 -.271E-03 -.589E-03
0.181E+02 -.383E+02 0.425E+01 -.189E+02 0.413E+02 -.431E+01 0.799E+00 -.298E+01 0.531E-01 0.234E-04 -.179E-04 -.298E-03
0.182E+02 0.180E+02 -.269E+02 -.198E+02 -.194E+02 0.292E+02 0.156E+01 0.146E+01 -.226E+01 -.400E-04 -.162E-03 0.150E-03
0.160E+02 0.152E+02 0.383E+02 -.168E+02 -.164E+02 -.410E+02 0.802E+00 0.128E+01 0.266E+01 0.280E-03 -.479E-04 -.242E-03
-.177E+02 0.263E+02 0.282E+02 0.196E+02 -.268E+02 -.306E+02 -.190E+01 0.539E+00 0.234E+01 0.261E-03 0.431E-03 0.451E-04
0.207E+02 0.409E+02 0.400E+00 -.230E+02 -.429E+02 -.561E+00 0.233E+01 0.200E+01 0.162E+00 0.307E-03 -.102E-03 -.169E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.231E+02 0.386E+02 -.153E+01 0.444E+00 -.265E+01 0.347E-03 0.101E-03 -.237E-03
0.234E+02 -.363E+02 0.961E+02 -.262E+02 0.384E+02 -.104E+03 0.276E+01 -.211E+01 0.750E+01 0.231E-02 -.151E-02 0.413E-02
-.112E+02 -.337E+02 0.358E+02 0.120E+02 0.362E+02 -.374E+02 -.773E+00 -.251E+01 0.159E+01 -.318E-03 0.188E-03 0.664E-04
-.203E+02 0.356E+02 0.311E+02 0.216E+02 -.380E+02 -.324E+02 -.128E+01 0.245E+01 0.134E+01 -.702E-04 -.791E-05 -.217E-03
-.188E+02 -.150E+02 0.283E+02 0.202E+02 0.155E+02 -.309E+02 -.140E+01 -.531E+00 0.262E+01 -.159E-03 0.426E-03 -.224E-03
-.222E+02 0.182E+02 -.278E+02 0.239E+02 -.201E+02 0.295E+02 -.172E+01 0.190E+01 -.172E+01 -.837E-04 0.754E-04 0.175E-03
-.433E+01 -.402E+02 -.225E+02 0.408E+01 0.429E+02 0.240E+02 0.238E+00 -.266E+01 -.148E+01 -.258E-03 -.211E-03 0.293E-03
0.280E+02 -.153E+02 -.259E+02 -.306E+02 0.169E+02 0.264E+02 0.258E+01 -.160E+01 -.455E+00 -.869E-04 0.100E-03 -.200E-03
-.124E+02 0.377E+01 -.446E+02 0.141E+02 -.352E+01 0.471E+02 -.170E+01 -.246E+00 -.249E+01 -.822E-04 0.180E-03 -.116E-03
0.894E+01 0.443E+02 -.134E+02 -.967E+01 -.472E+02 0.131E+02 0.723E+00 0.295E+01 0.363E+00 -.322E-03 0.261E-03 0.818E-04
0.331E+02 0.705E+02 0.386E+02 -.359E+02 -.766E+02 -.414E+02 0.278E+01 0.613E+01 0.276E+01 -.216E-03 0.127E-02 0.435E-03
0.509E+02 -.479E+02 0.143E+01 -.560E+02 0.530E+02 -.441E+00 0.506E+01 -.513E+01 -.982E+00 0.433E-03 -.950E-03 -.197E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.444E+01 0.148E+02 -.355E-13 -.782E-13 0.182E-13 -.308E+02 0.444E+01 -.148E+02 0.171E-01 0.851E-02 -.736E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78481 5.86231 6.26554 0.012031 -0.004381 -0.003297
11.68789 5.60648 6.56481 -0.011831 0.004315 -0.003780
9.42355 5.08457 4.96484 -0.013413 0.007625 -0.001395
4.81171 7.24146 6.51817 0.002161 0.001927 0.002442
2.05926 5.98844 5.98014 0.017233 -0.003362 -0.005347
4.44797 4.23857 6.33664 0.007620 0.002114 -0.000650
11.11365 5.38611 4.92838 -0.008916 0.006824 0.005571
13.23342 6.33164 6.91093 -0.017416 -0.003993 0.004987
10.73513 4.98479 7.89445 -0.007479 -0.001959 0.005250
5.90571 7.47996 5.28761 0.031139 0.005158 -0.004307
3.92310 8.42734 6.69088 0.011950 -0.001825 -0.001296
5.68909 7.00928 7.69636 0.014271 -0.003469 -0.001282
1.68804 7.43322 5.95507 0.010715 -0.000039 0.001616
1.31625 5.29009 7.06683 0.002673 -0.000769 -0.007741
1.68044 5.36100 4.67708 0.011257 -0.001378 -0.002329
5.37842 3.97568 5.19795 0.009947 -0.013732 -0.001324
3.30217 3.28334 6.25380 0.008586 -0.000168 0.000930
5.18837 4.02686 7.61569 0.012498 0.002021 -0.003286
5.55295 7.72611 4.41719 0.013299 -0.001697 -0.009134
11.49373 6.61502 4.16700 -0.004299 -0.000282 -0.006308
11.72642 4.18658 4.27944 -0.013793 -0.002115 0.007021
13.93346 6.58017 5.61012 0.004554 -0.013938 0.014967
14.06539 5.41528 7.74267 -0.015911 0.012090 0.021449
13.11261 7.63417 7.63574 -0.016641 0.008056 -0.001954
9.48313 5.76571 8.11765 -0.018776 -0.009325 0.003204
11.59254 5.12067 9.11543 -0.013452 0.004540 -0.001656
10.38624 3.54409 7.71575 -0.006912 -0.004096 -0.003911
9.03396 4.23297 4.57428 -0.010836 0.006345 -0.010815
8.71712 5.80371 5.09661 -0.010258 0.005513 0.002373
-----------------------------------------------------------------------------------
total drift: -0.012168 0.007409 -0.006254
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4980739322 eV
energy without entropy= -134.5133960528 energy(sigma->0) = -134.50318131
d Force = 0.1235460E-02[ 0.124E-02, 0.123E-02] d Energy = 0.1303889E-02-0.684E-04
d Force =-0.3197883E-01[-0.324E-01,-0.315E-01] d Ewald =-0.3197965E-01 0.825E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.347E-03 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.7521
eigenvalue spectrum of G is 35.1661 35.1661 11.7477 11.7477 9.8012 2.4412 2.4412 1.4839 1.4839 0.3885
0.3885 0.6641 0.8578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9992123E-03 (-0.3792344E-01)
number of electron 64.0000019 magnetization
augmentation part 0.4916103 magnetization
free energy = -0.134499073252E+03 energy without entropy= -0.134514381995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6335215E-03 (-0.7984188E-03)
number of electron 64.0000019 magnetization
augmentation part 0.4921114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
0.9200
free energy = -0.134499706774E+03 energy without entropy= -0.134514947467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.5940886E-04 (-0.1451216E-04)
number of electron 64.0000019 magnetization
augmentation part 0.4921717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
1.0194 2.2455
free energy = -0.134499647365E+03 energy without entropy= -0.134514913274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) : 0.1642187E-04 (-0.2505848E-04)
number of electron 64.0000019 magnetization
augmentation part 0.4917450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
2.2485 0.9766 0.7876
free energy = -0.134499630943E+03 energy without entropy= -0.134514993769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.1440536E-05 (-0.5906205E-05)
number of electron 64.0000019 magnetization
augmentation part 0.4917450 magnetization
free energy = -0.134499632384E+03 energy without entropy= -0.134514989784E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3306 2 -71.9435 3 -72.2270 4 -93.2250 5 -92.8985
6 -93.0024 7 -92.7681 8 -92.6900 9 -92.6273 10 -80.0685
11 -40.1008 12 -40.0475 13 -40.1511 14 -40.0053 15 -40.0158
16 -40.1237 17 -40.2590 18 -40.1502 19 -44.4147 20 -39.6834
21 -39.7104 22 -39.9914 23 -39.8277 24 -39.8239 25 -39.7400
26 -39.8015 27 -39.7899 28 -42.9382 29 -42.8474
E-fermi : -5.0857 XC(G=0): -1.8674 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4427 2.00000
2 -20.3996 2.00000
3 -20.0999 2.00000
4 -19.6229 2.00000
5 -13.4820 2.00000
6 -12.9855 2.00000
7 -12.7960 2.00000
8 -12.6928 2.00000
9 -12.1376 2.00000
10 -11.4164 2.00000
11 -11.2461 2.00000
12 -10.7045 2.00000
13 -9.4050 2.00000
14 -9.2742 2.00000
15 -9.0519 2.00000
16 -8.8902 2.00000
17 -8.6675 2.00000
18 -8.4502 2.00000
19 -8.1446 2.00000
20 -8.0439 2.00000
21 -7.7950 2.00000
22 -7.6425 2.00000
23 -7.4094 2.00000
24 -7.3146 2.00000
25 -7.2713 2.00000
26 -7.2123 2.00000
27 -7.1343 2.00000
28 -6.9687 2.00000
29 -6.8018 2.00000
30 -5.7721 2.00001
31 -5.5006 2.01247
32 -5.2488 1.98791
33 -0.5685 -0.00000
34 -0.2922 -0.00000
35 -0.0429 -0.00000
36 0.0457 -0.00000
37 0.1388 -0.00000
38 0.4397 0.00000
39 0.5146 0.00000
40 0.6589 0.00000
41 0.7182 0.00000
42 0.8017 0.00000
43 0.8697 0.00000
44 0.9403 0.00000
45 1.0580 0.00000
46 1.1487 0.00000
47 1.1997 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4425 2.00000
2 -20.3995 2.00000
3 -20.0998 2.00000
4 -19.6229 2.00000
5 -13.4819 2.00000
6 -12.9855 2.00000
7 -12.7959 2.00000
8 -12.6928 2.00000
9 -12.1375 2.00000
10 -11.4161 2.00000
11 -11.2459 2.00000
12 -10.7044 2.00000
13 -9.4049 2.00000
14 -9.2741 2.00000
15 -9.0519 2.00000
16 -8.8901 2.00000
17 -8.6673 2.00000
18 -8.4501 2.00000
19 -8.1445 2.00000
20 -8.0439 2.00000
21 -7.7951 2.00000
22 -7.6425 2.00000
23 -7.4092 2.00000
24 -7.3145 2.00000
25 -7.2712 2.00000
26 -7.2121 2.00000
27 -7.1341 2.00000
28 -6.9685 2.00000
29 -6.8019 2.00000
30 -5.7719 2.00001
31 -5.5003 2.01253
32 -5.2486 1.98752
33 -0.5725 -0.00000
34 -0.2126 -0.00000
35 -0.0381 -0.00000
36 0.0794 -0.00000
37 0.1293 -0.00000
38 0.4551 0.00000
39 0.4902 0.00000
40 0.6617 0.00000
41 0.7421 0.00000
42 0.8026 0.00000
43 0.8955 0.00000
44 0.9388 0.00000
45 0.9725 0.00000
46 1.0210 0.00000
47 1.1244 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4426 2.00000
2 -20.3995 2.00000
3 -20.0998 2.00000
4 -19.6229 2.00000
5 -13.4818 2.00000
6 -12.9854 2.00000
7 -12.7959 2.00000
8 -12.6928 2.00000
9 -12.1375 2.00000
10 -11.4163 2.00000
11 -11.2460 2.00000
12 -10.7044 2.00000
13 -9.4049 2.00000
14 -9.2742 2.00000
15 -9.0519 2.00000
16 -8.8900 2.00000
17 -8.6674 2.00000
18 -8.4501 2.00000
19 -8.1445 2.00000
20 -8.0439 2.00000
21 -7.7949 2.00000
22 -7.6425 2.00000
23 -7.4093 2.00000
24 -7.3146 2.00000
25 -7.2714 2.00000
26 -7.2123 2.00000
27 -7.1342 2.00000
28 -6.9686 2.00000
29 -6.8018 2.00000
30 -5.7716 2.00001
31 -5.5001 2.01258
32 -5.2486 1.98737
33 -0.5755 -0.00000
34 -0.2723 -0.00000
35 0.0057 -0.00000
36 0.0942 -0.00000
37 0.1627 -0.00000
38 0.3650 0.00000
39 0.5445 0.00000
40 0.6024 0.00000
41 0.6963 0.00000
42 0.7563 0.00000
43 0.8867 0.00000
44 0.9841 0.00000
45 1.0297 0.00000
46 1.1507 0.00000
47 1.1782 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4425 2.00000
2 -20.3995 2.00000
3 -20.0998 2.00000
4 -19.6229 2.00000
5 -13.4818 2.00000
6 -12.9854 2.00000
7 -12.7958 2.00000
8 -12.6928 2.00000
9 -12.1375 2.00000
10 -11.4160 2.00000
11 -11.2458 2.00000
12 -10.7042 2.00000
13 -9.4048 2.00000
14 -9.2740 2.00000
15 -9.0518 2.00000
16 -8.8900 2.00000
17 -8.6673 2.00000
18 -8.4501 2.00000
19 -8.1443 2.00000
20 -8.0438 2.00000
21 -7.7950 2.00000
22 -7.6425 2.00000
23 -7.4091 2.00000
24 -7.3145 2.00000
25 -7.2713 2.00000
26 -7.2123 2.00000
27 -7.1341 2.00000
28 -6.9686 2.00000
29 -6.8018 2.00000
30 -5.7717 2.00001
31 -5.5000 2.01261
32 -5.2484 1.98696
33 -0.5787 -0.00000
34 -0.2053 -0.00000
35 0.0025 -0.00000
36 0.1040 -0.00000
37 0.2209 -0.00000
38 0.4128 0.00000
39 0.5072 0.00000
40 0.6169 0.00000
41 0.6758 0.00000
42 0.8303 0.00000
43 0.8550 0.00000
44 0.9486 0.00000
45 1.0114 0.00000
46 1.0228 0.00000
47 1.0792 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
13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.002 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.002 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.002 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.529 -3.448 -0.022 0.012 0.006 0.005 -0.005 -0.003
-3.448 1.656 0.030 -0.007 -0.002 -0.004 0.003 0.002
-0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.012 -0.007 0.013 2.060 0.054 -0.008 -0.244 -0.034
0.006 -0.002 0.024 0.054 2.353 -0.006 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2147.49517 -225.05062 -239.32331 230.28731 -64.39708 11.66030
Hartree 2492.13984 484.46974 446.72252 132.07979 -50.49064 3.37595
E(xc) -230.20580 -230.93911 -230.85347 0.21118 -0.01082 0.11709
Local -5279.60294 -914.02160 -860.77115 -358.48552 116.05015 -9.80717
n-local 108.51099 106.89244 104.65637 1.34390 0.59727 0.25522
augment -20.32991 -20.09551 -20.94407 0.06314 0.19341 -0.27266
Kinetic 773.94949 789.93868 791.80320 -5.30616 -1.96105 -5.41948
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5738881 -3.3366919 -3.2406218 0.1936460 -0.0187599 -0.0907520
in kB -1.9091784 -2.4749871 -2.4037272 0.1436367 -0.0139151 -0.0673152
external PRESSURE = -2.2626309 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.214E+02 -.149E+02 -.348E+02 -.199E+02 0.149E+02 -.100E+00 -.146E+01 -.553E-01 0.135E-01 -.288E-02 -.729E-02
-.315E+02 -.104E+02 -.260E+02 0.305E+02 0.112E+02 0.247E+02 0.105E+01 -.854E+00 0.125E+01 -.114E-01 0.539E-02 0.258E-02
0.601E+02 0.356E+02 0.606E+02 -.533E+02 -.362E+02 -.541E+02 -.688E+01 0.549E+00 -.644E+01 -.849E-02 0.625E-02 0.218E-03
0.106E+02 -.921E+02 -.995E+02 -.111E+02 0.932E+02 0.102E+03 0.568E+00 -.108E+01 -.217E+01 0.759E-02 -.532E-03 -.448E-02
0.987E+02 -.655E+01 0.232E+02 -.101E+03 0.682E+01 -.233E+02 0.240E+01 -.268E+00 0.555E-01 -.107E-02 -.337E-03 -.189E-02
-.263E+02 0.135E+03 -.130E+02 0.268E+02 -.137E+03 0.132E+02 -.510E+00 0.201E+01 -.181E+00 0.281E-02 0.532E-04 -.852E-03
-.542E+02 0.232E+01 0.120E+03 0.541E+02 -.265E+01 -.122E+03 0.159E-01 0.323E+00 0.208E+01 -.235E-02 0.150E-02 0.114E-02
-.861E+02 -.599E+02 -.364E+02 0.880E+02 0.602E+02 0.368E+02 -.185E+01 -.302E+00 -.397E+00 -.973E-03 0.131E-02 0.209E-02
0.445E+02 0.491E+02 -.123E+03 -.450E+02 -.498E+02 0.125E+03 0.523E+00 0.625E+00 -.233E+01 -.108E-02 0.119E-02 -.147E-03
-.114E+03 -.949E+02 0.779E+02 0.149E+03 0.895E+02 -.648E+02 -.353E+02 0.537E+01 -.131E+02 0.225E-01 0.659E-03 0.488E-02
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.380E+00 0.351E-03 0.212E-04 -.656E-04
-.205E+02 -.692E+01 -.457E+02 0.224E+02 0.644E+01 0.482E+02 -.187E+01 0.478E+00 -.252E+01 0.541E-03 -.272E-03 -.544E-03
0.182E+02 -.383E+02 0.423E+01 -.190E+02 0.413E+02 -.428E+01 0.798E+00 -.299E+01 0.518E-01 -.326E-04 -.416E-04 -.318E-03
0.183E+02 0.180E+02 -.269E+02 -.198E+02 -.194E+02 0.292E+02 0.156E+01 0.146E+01 -.226E+01 -.567E-04 -.173E-03 0.142E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.803E+00 0.128E+01 0.266E+01 0.294E-03 -.330E-04 -.190E-03
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.545E+00 0.234E+01 0.146E-03 0.490E-03 0.125E-03
0.207E+02 0.409E+02 0.361E+00 -.230E+02 -.429E+02 -.519E+00 0.233E+01 0.200E+01 0.159E+00 0.296E-03 -.378E-04 -.181E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.231E+02 0.386E+02 -.152E+01 0.441E+00 -.265E+01 0.294E-03 0.166E-03 -.287E-03
0.235E+02 -.361E+02 0.961E+02 -.262E+02 0.382E+02 -.104E+03 0.276E+01 -.208E+01 0.751E+01 0.282E-02 -.161E-02 0.476E-02
-.113E+02 -.336E+02 0.358E+02 0.120E+02 0.361E+02 -.374E+02 -.776E+00 -.251E+01 0.159E+01 -.271E-03 0.274E-03 0.175E-03
-.203E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.324E+02 -.128E+01 0.245E+01 0.133E+01 0.359E-04 0.537E-04 -.165E-03
-.189E+02 -.149E+02 0.282E+02 0.203E+02 0.154E+02 -.308E+02 -.141E+01 -.523E+00 0.261E+01 -.161E-03 0.466E-03 -.201E-03
-.222E+02 0.181E+02 -.279E+02 0.239E+02 -.200E+02 0.296E+02 -.172E+01 0.189E+01 -.173E+01 -.927E-04 0.677E-04 0.218E-03
-.436E+01 -.403E+02 -.224E+02 0.410E+01 0.429E+02 0.239E+02 0.239E+00 -.266E+01 -.147E+01 -.290E-03 -.304E-03 0.328E-03
0.280E+02 -.152E+02 -.259E+02 -.306E+02 0.168E+02 0.264E+02 0.258E+01 -.160E+01 -.458E+00 -.300E-04 0.120E-03 -.982E-04
-.124E+02 0.375E+01 -.446E+02 0.141E+02 -.350E+01 0.471E+02 -.170E+01 -.249E+00 -.249E+01 -.563E-04 0.188E-03 -.443E-04
0.888E+01 0.443E+02 -.134E+02 -.961E+01 -.472E+02 0.131E+02 0.719E+00 0.295E+01 0.364E+00 -.298E-03 0.305E-03 0.244E-03
0.331E+02 0.704E+02 0.387E+02 -.359E+02 -.765E+02 -.415E+02 0.279E+01 0.612E+01 0.277E+01 -.233E-03 0.157E-02 0.561E-03
0.509E+02 -.478E+02 0.131E+01 -.559E+02 0.530E+02 -.313E+00 0.505E+01 -.513E+01 -.995E+00 0.680E-03 -.114E-02 -.197E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.432E+01 0.148E+02 0.284E-13 0.107E-12 0.955E-14 -.308E+02 0.431E+01 -.148E+02 0.250E-01 0.127E-01 0.499E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78845 5.86206 6.26355 0.006897 -0.000869 -0.003323
11.68429 5.60782 6.56467 -0.011431 0.005515 0.003189
9.42089 5.08583 4.96407 -0.013146 0.007616 -0.001284
4.81476 7.24160 6.51757 0.003784 -0.002022 -0.000140
2.06254 5.98790 5.97909 0.017317 0.003265 -0.009191
4.45056 4.23807 6.33588 0.014729 -0.003387 0.002349
11.11121 5.38686 4.92823 -0.008231 -0.002843 0.000562
13.22983 6.33192 6.91308 -0.009685 -0.003386 0.007686
10.73238 4.98472 7.89447 -0.010369 0.001056 0.001408
5.90926 7.48137 5.28742 0.026642 0.003156 -0.003366
3.92589 8.42700 6.69079 0.009792 -0.000382 -0.001093
5.69213 7.00893 7.69569 0.013353 -0.003019 -0.001075
1.69140 7.43269 5.95470 0.009906 0.000618 0.001958
1.31962 5.28924 7.06560 0.000722 -0.001733 -0.006393
1.68335 5.36159 4.67558 0.011241 -0.002609 -0.001289
5.38082 3.97231 5.19751 0.007733 -0.011563 -0.000587
3.30379 3.28403 6.25437 0.007673 -0.001944 0.000762
5.19104 4.02752 7.61515 0.011804 0.001161 -0.004441
5.55633 7.72500 4.41630 0.013656 -0.001465 -0.007410
11.49270 6.61428 4.16536 -0.003955 0.002822 -0.005141
11.72404 4.18634 4.28064 -0.016765 0.000424 0.007628
13.93416 6.57695 5.61402 0.003630 -0.013594 0.012888
14.05820 5.41634 7.74952 -0.014309 0.012740 0.018996
13.10857 7.63617 7.63489 -0.016644 0.007069 -0.002966
9.47912 5.76362 8.11902 -0.015621 -0.010148 0.000685
11.59039 5.12182 9.11457 -0.012549 0.004103 0.002377
10.38543 3.54359 7.71547 -0.007256 -0.004360 -0.003885
9.03061 4.23509 4.57218 -0.008815 0.007768 -0.010380
8.71475 5.80496 5.09764 -0.010103 0.006012 0.001476
-----------------------------------------------------------------------------------
total drift: -0.004864 0.005683 -0.002580
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4996323837 eV
energy without entropy= -134.5149897841 energy(sigma->0) = -134.50475152
d Force = 0.1521193E-02[ 0.145E-02, 0.159E-02] d Energy = 0.1558451E-02-0.373E-04
d Force = 0.9344635E-01[ 0.927E-01, 0.942E-01] d Ewald = 0.9344544E-01 0.912E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.301E-03 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.1577
eigenvalue spectrum of G is 35.2101 35.2101 18.3036 18.3036 9.9540 1.4657 1.4657 2.0263 2.0263 1.5747
1.5747 0.3423 0.3423 0.4081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9632449E-03 (-0.5000231E-01)
number of electron 64.0000019 magnetization
augmentation part 0.4914999 magnetization
free energy = -0.134500594188E+03 energy without entropy= -0.134515914164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.8374209E-03 (-0.1058120E-02)
number of electron 64.0000019 magnetization
augmentation part 0.4920682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9213
0.9213
free energy = -0.134501431609E+03 energy without entropy= -0.134516655089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.7968757E-04 (-0.1930712E-04)
number of electron 64.0000019 magnetization
augmentation part 0.4921242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6363
1.0161 2.2564
free energy = -0.134501351921E+03 energy without entropy= -0.134516610440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1998900E-04 (-0.3541277E-04)
number of electron 64.0000019 magnetization
augmentation part 0.4916218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
2.2474 0.9692 0.7700
free energy = -0.134501331932E+03 energy without entropy= -0.134516713081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8644593E-06 (-0.7985155E-05)
number of electron 64.0000019 magnetization
augmentation part 0.4916218 magnetization
free energy = -0.134501332797E+03 energy without entropy= -0.134516700615E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3321 2 -71.9441 3 -72.2263 4 -93.2260 5 -92.8992
6 -93.0042 7 -92.7685 8 -92.6904 9 -92.6271 10 -80.0679
11 -40.1004 12 -40.0475 13 -40.1515 14 -40.0047 15 -40.0157
16 -40.1267 17 -40.2597 18 -40.1531 19 -44.4148 20 -39.6824
21 -39.7118 22 -39.9914 23 -39.8294 24 -39.8221 25 -39.7406
26 -39.8013 27 -39.7889 28 -42.9376 29 -42.8461
E-fermi : -5.0857 XC(G=0): -1.8673 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4423 2.00000
2 -20.3985 2.00000
3 -20.0994 2.00000
4 -19.6220 2.00000
5 -13.4820 2.00000
6 -12.9852 2.00000
7 -12.7974 2.00000
8 -12.6907 2.00000
9 -12.1385 2.00000
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31 -5.5004 2.01251
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47 1.1999 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
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2 -20.3984 2.00000
3 -20.0994 2.00000
4 -19.6220 2.00000
5 -13.4819 2.00000
6 -12.9852 2.00000
7 -12.7973 2.00000
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9 -12.1384 2.00000
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14 -9.2728 2.00000
15 -9.0512 2.00000
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17 -8.6672 2.00000
18 -8.4494 2.00000
19 -8.1451 2.00000
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23 -7.4096 2.00000
24 -7.3151 2.00000
25 -7.2713 2.00000
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27 -7.1377 2.00000
28 -6.9675 2.00000
29 -6.8002 2.00000
30 -5.7734 2.00001
31 -5.5001 2.01257
32 -5.2487 1.98748
33 -0.5728 -0.00000
34 -0.2132 -0.00000
35 -0.0393 -0.00000
36 0.0800 -0.00000
37 0.1293 -0.00000
38 0.4557 0.00000
39 0.4892 0.00000
40 0.6618 0.00000
41 0.7423 0.00000
42 0.8031 0.00000
43 0.8951 0.00000
44 0.9398 0.00000
45 0.9727 0.00000
46 1.0215 0.00000
47 1.1237 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4422 2.00000
2 -20.3984 2.00000
3 -20.0994 2.00000
4 -19.6220 2.00000
5 -13.4818 2.00000
6 -12.9852 2.00000
7 -12.7973 2.00000
8 -12.6907 2.00000
9 -12.1384 2.00000
10 -11.4160 2.00000
11 -11.2453 2.00000
12 -10.7046 2.00000
13 -9.4042 2.00000
14 -9.2729 2.00000
15 -9.0512 2.00000
16 -8.8906 2.00000
17 -8.6672 2.00000
18 -8.4494 2.00000
19 -8.1451 2.00000
20 -8.0429 2.00000
21 -7.7958 2.00000
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23 -7.4096 2.00000
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28 -6.9677 2.00000
29 -6.8001 2.00000
30 -5.7731 2.00001
31 -5.4999 2.01263
32 -5.2486 1.98732
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35 0.0051 -0.00000
36 0.0949 -0.00000
37 0.1633 -0.00000
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40 0.6024 0.00000
41 0.6953 0.00000
42 0.7568 0.00000
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44 0.9846 0.00000
45 1.0300 0.00000
46 1.1500 0.00000
47 1.1766 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4421 2.00000
2 -20.3984 2.00000
3 -20.0993 2.00000
4 -19.6220 2.00000
5 -13.4818 2.00000
6 -12.9851 2.00000
7 -12.7972 2.00000
8 -12.6907 2.00000
9 -12.1384 2.00000
10 -11.4158 2.00000
11 -11.2451 2.00000
12 -10.7044 2.00000
13 -9.4041 2.00000
14 -9.2727 2.00000
15 -9.0511 2.00000
16 -8.8905 2.00000
17 -8.6671 2.00000
18 -8.4493 2.00000
19 -8.1449 2.00000
20 -8.0429 2.00000
21 -7.7960 2.00000
22 -7.6422 2.00000
23 -7.4095 2.00000
24 -7.3150 2.00000
25 -7.2713 2.00000
26 -7.2141 2.00000
27 -7.1378 2.00000
28 -6.9676 2.00000
29 -6.8001 2.00000
30 -5.7731 2.00001
31 -5.4998 2.01265
32 -5.2484 1.98692
33 -0.5790 -0.00000
34 -0.2060 -0.00000
35 0.0020 -0.00000
36 0.1045 -0.00000
37 0.2208 -0.00000
38 0.4113 0.00000
39 0.5082 0.00000
40 0.6172 0.00000
41 0.6756 0.00000
42 0.8291 0.00000
43 0.8550 0.00000
44 0.9488 0.00000
45 1.0119 0.00000
46 1.0235 0.00000
47 1.0791 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.022 0.014 0.005 0.005 -0.006 -0.002
-3.446 1.655 0.030 -0.008 -0.001 -0.004 0.004 0.001
-0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.007
0.014 -0.008 0.013 2.059 0.054 -0.008 -0.244 -0.034
0.005 -0.001 0.024 0.054 2.353 -0.007 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.007 0.087 0.002 0.002
-0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.001 -0.007 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2146.48901 -224.91290 -238.62869 229.82374 -64.01071 12.09152
Hartree 2491.25080 484.80709 447.09156 131.60281 -50.41157 3.70307
E(xc) -230.20242 -230.93430 -230.84721 0.21232 -0.00949 0.11743
Local -5277.71451 -914.57231 -861.74984 -357.50956 115.68386 -10.55590
n-local 108.52810 106.88288 104.66694 1.33069 0.61132 0.24118
augment -20.33157 -20.09176 -20.94705 0.06149 0.18784 -0.27160
Kinetic 773.89206 790.01338 791.70073 -5.34021 -2.07265 -5.41756
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6192458 -3.3386283 -3.2442613 0.1812845 -0.0213906 -0.0918459
in kB -1.9428224 -2.4764234 -2.4064268 0.1344675 -0.0158664 -0.0681266
external PRESSURE = -2.2752242 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
-----------------------------------------------------------------------------------------------
0.350E+02 0.214E+02 -.146E+02 -.349E+02 -.199E+02 0.147E+02 -.111E+00 -.146E+01 -.215E-01 0.148E-01 -.237E-02 -.872E-02
-.316E+02 -.106E+02 -.259E+02 0.306E+02 0.115E+02 0.246E+02 0.107E+01 -.890E+00 0.126E+01 -.141E-01 0.597E-02 0.474E-02
0.599E+02 0.356E+02 0.607E+02 -.530E+02 -.362E+02 -.542E+02 -.688E+01 0.562E+00 -.644E+01 -.108E-01 0.725E-02 -.254E-03
0.107E+02 -.920E+02 -.995E+02 -.113E+02 0.931E+02 0.102E+03 0.564E+00 -.108E+01 -.217E+01 0.947E-02 -.394E-03 -.567E-02
0.989E+02 -.650E+01 0.232E+02 -.101E+03 0.679E+01 -.233E+02 0.239E+01 -.290E+00 0.714E-01 -.135E-02 -.248E-03 -.240E-02
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.513E+00 0.202E+01 -.194E+00 0.388E-02 -.663E-03 -.102E-02
-.544E+02 0.236E+01 0.120E+03 0.543E+02 -.270E+01 -.122E+03 0.575E-02 0.343E+00 0.208E+01 -.353E-02 0.120E-02 0.343E-04
-.863E+02 -.598E+02 -.365E+02 0.881E+02 0.601E+02 0.369E+02 -.186E+01 -.308E+00 -.404E+00 -.152E-03 0.182E-02 0.274E-02
0.444E+02 0.492E+02 -.123E+03 -.450E+02 -.499E+02 0.125E+03 0.509E+00 0.624E+00 -.233E+01 -.187E-02 0.120E-02 0.147E-03
-.114E+03 -.952E+02 0.778E+02 0.149E+03 0.900E+02 -.647E+02 -.353E+02 0.522E+01 -.131E+02 0.267E-01 0.653E-04 0.603E-02
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.381E+00 0.428E-03 0.320E-04 -.129E-03
-.205E+02 -.691E+01 -.457E+02 0.224E+02 0.643E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 0.691E-03 -.348E-03 -.674E-03
0.182E+02 -.382E+02 0.420E+01 -.190E+02 0.412E+02 -.425E+01 0.799E+00 -.299E+01 0.496E-01 -.132E-04 -.635E-04 -.394E-03
0.184E+02 0.180E+02 -.269E+02 -.199E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 -.469E-04 -.193E-03 0.143E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.803E+00 0.127E+01 0.266E+01 0.361E-03 -.355E-04 -.236E-03
-.176E+02 0.264E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.552E+00 0.234E+01 0.251E-03 0.487E-03 0.146E-03
0.208E+02 0.408E+02 0.319E+00 -.231E+02 -.428E+02 -.474E+00 0.234E+01 0.200E+01 0.157E+00 0.448E-03 -.139E-03 -.225E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.438E+00 -.265E+01 0.416E-03 0.858E-04 -.345E-03
0.235E+02 -.359E+02 0.962E+02 -.262E+02 0.379E+02 -.104E+03 0.276E+01 -.206E+01 0.751E+01 0.344E-02 -.198E-02 0.583E-02
-.113E+02 -.336E+02 0.359E+02 0.121E+02 0.361E+02 -.375E+02 -.779E+00 -.251E+01 0.159E+01 -.378E-03 0.299E-03 0.116E-04
-.204E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 0.107E-04 -.468E-04 -.357E-03
-.190E+02 -.148E+02 0.282E+02 0.204E+02 0.153E+02 -.308E+02 -.142E+01 -.515E+00 0.261E+01 -.505E-04 0.564E-03 -.271E-03
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.200E+02 0.297E+02 -.171E+01 0.189E+01 -.174E+01 -.240E-04 0.896E-04 0.266E-03
-.437E+01 -.403E+02 -.223E+02 0.411E+01 0.430E+02 0.238E+02 0.242E+00 -.266E+01 -.146E+01 -.249E-03 -.338E-03 0.423E-03
0.280E+02 -.151E+02 -.260E+02 -.306E+02 0.167E+02 0.264E+02 0.258E+01 -.159E+01 -.462E+00 -.112E-03 0.114E-03 -.146E-03
-.124E+02 0.374E+01 -.446E+02 0.141E+02 -.348E+01 0.471E+02 -.171E+01 -.252E+00 -.249E+01 -.584E-04 0.234E-03 -.207E-04
0.882E+01 0.443E+02 -.134E+02 -.954E+01 -.473E+02 0.130E+02 0.714E+00 0.295E+01 0.364E+00 -.432E-03 0.335E-03 0.234E-03
0.331E+02 0.703E+02 0.389E+02 -.359E+02 -.764E+02 -.416E+02 0.279E+01 0.612E+01 0.278E+01 -.285E-03 0.197E-02 0.664E-03
0.508E+02 -.478E+02 0.118E+01 -.558E+02 0.530E+02 -.175E+00 0.505E+01 -.513E+01 -.101E+01 0.820E-03 -.153E-02 -.338E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.419E+01 0.149E+02 0.355E-13 0.711E-14 -.183E-12 -.308E+02 0.417E+01 -.148E+02 0.282E-01 0.134E-01 0.203E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79244 5.86183 6.26135 0.011929 -0.005541 -0.002583
11.68013 5.60937 6.56482 -0.005922 0.008363 -0.001305
9.41770 5.08739 4.96322 -0.010584 0.007427 -0.000581
4.81838 7.24159 6.51677 0.002250 -0.004611 -0.001675
2.06637 5.98756 5.97775 0.014136 -0.002605 -0.004687
4.45395 4.23722 6.33513 0.005087 0.000926 0.002034
11.10837 5.38741 4.92791 -0.010418 0.004686 0.007815
13.22606 6.33219 6.91573 -0.015958 -0.001990 0.010199
10.72902 4.98472 7.89439 -0.010577 -0.004041 0.000010
5.91331 7.48288 5.28720 0.025545 0.000098 -0.003488
3.92914 8.42673 6.69063 0.010323 -0.001778 -0.001290
5.69581 7.00848 7.69490 0.011584 -0.002346 -0.002506
1.69531 7.43211 5.95436 0.008428 0.005405 0.001353
1.32312 5.28831 7.06410 0.001841 0.000390 -0.008865
1.68684 5.36214 4.67390 0.011227 -0.002680 -0.000993
5.38359 3.96838 5.19706 0.008068 -0.008903 -0.002142
3.30575 3.28471 6.25498 0.009561 -0.002573 0.001021
5.19430 4.02829 7.61444 0.013928 -0.000065 -0.001574
5.56045 7.72374 4.41526 0.013145 -0.000120 -0.007787
11.49146 6.61359 4.16349 -0.003832 0.002071 -0.001958
11.72098 4.18615 4.28219 -0.016285 -0.003474 0.004488
13.93503 6.57310 5.61852 0.002957 -0.012881 0.010787
14.05020 5.41793 7.75738 -0.009076 0.009753 0.019536
13.10373 7.63844 7.63384 -0.015103 0.006978 -0.003885
9.47439 5.76103 8.12050 -0.014921 -0.008543 -0.001954
11.58772 5.12319 9.11379 -0.013738 0.003466 0.004161
10.38433 3.54297 7.71504 -0.007025 -0.002512 -0.003617
9.02682 4.23770 4.56962 -0.008031 0.008213 -0.010655
8.71182 5.80647 5.09876 -0.008539 0.006884 0.000140
-----------------------------------------------------------------------------------
total drift: -0.005744 -0.006983 0.006299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5013327968 eV
energy without entropy= -134.5167006150 energy(sigma->0) = -134.50645540
d Force = 0.1655061E-02[ 0.159E-02, 0.172E-02] d Energy = 0.1700413E-02-0.454E-04
d Force = 0.1738107E+00[ 0.173E+00, 0.175E+00] d Ewald = 0.1738095E+00 0.122E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.278E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.9742
eigenvalue spectrum of G is 35.5733 35.5733 25.1219 25.1219 8.6987 4.6554 4.3587 4.3587 1.5339 1.5339
1.3963 0.4166 0.4363 0.4363 0.3981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9002447E-03 (-0.5348880E-01)
number of electron 64.0000021 magnetization
augmentation part 0.4913643 magnetization
free energy = -0.134502232177E+03 energy without entropy= -0.134517556236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9068765E-03 (-0.1141742E-02)
number of electron 64.0000021 magnetization
augmentation part 0.4920230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9225
0.9225
free energy = -0.134503139054E+03 energy without entropy= -0.134518369314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.8602567E-04 (-0.2056076E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4920752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6385
1.0172 2.2598
free energy = -0.134503053028E+03 energy without entropy= -0.134518324745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2066671E-04 (-0.3832323E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4915289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
2.2486 0.9720 0.7652
free energy = -0.134503032361E+03 energy without entropy= -0.134518433022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.1317660E-05 (-0.8808919E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4915289 magnetization
free energy = -0.134503033679E+03 energy without entropy= -0.134518420243E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3340 2 -71.9449 3 -72.2261 4 -93.2270 5 -92.9012
6 -93.0056 7 -92.7686 8 -92.6911 9 -92.6278 10 -80.0674
11 -40.0997 12 -40.0471 13 -40.1509 14 -40.0068 15 -40.0167
16 -40.1271 17 -40.2622 18 -40.1541 19 -44.4136 20 -39.6810
21 -39.7100 22 -39.9901 23 -39.8301 24 -39.8214 25 -39.7412
26 -39.8001 27 -39.7900 28 -42.9374 29 -42.8451
E-fermi : -5.0864 XC(G=0): -1.8670 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4409 2.00000
2 -20.3982 2.00000
3 -20.1001 2.00000
4 -19.6222 2.00000
5 -13.4818 2.00000
6 -12.9850 2.00000
7 -12.7989 2.00000
8 -12.6888 2.00000
9 -12.1397 2.00000
10 -11.4162 2.00000
11 -11.2449 2.00000
12 -10.7046 2.00000
13 -9.4042 2.00000
14 -9.2723 2.00000
15 -9.0506 2.00000
16 -8.8914 2.00000
17 -8.6672 2.00000
18 -8.4486 2.00000
19 -8.1456 2.00000
20 -8.0424 2.00000
21 -7.7974 2.00000
22 -7.6416 2.00000
23 -7.4099 2.00000
24 -7.3162 2.00000
25 -7.2705 2.00000
26 -7.2152 2.00000
27 -7.1416 2.00000
28 -6.9663 2.00000
29 -6.7984 2.00000
30 -5.7755 2.00001
31 -5.5008 2.01258
32 -5.2495 1.98779
33 -0.5689 -0.00000
34 -0.2933 -0.00000
35 -0.0455 -0.00000
36 0.0477 -0.00000
37 0.1400 -0.00000
38 0.4383 0.00000
39 0.5145 0.00000
40 0.6581 0.00000
41 0.7186 0.00000
42 0.8027 0.00000
43 0.8694 0.00000
44 0.9371 0.00000
45 1.0584 0.00000
46 1.1475 0.00000
47 1.2000 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4408 2.00000
2 -20.3982 2.00000
3 -20.1000 2.00000
4 -19.6222 2.00000
5 -13.4818 2.00000
6 -12.9850 2.00000
7 -12.7988 2.00000
8 -12.6887 2.00000
9 -12.1396 2.00000
10 -11.4159 2.00000
11 -11.2447 2.00000
12 -10.7044 2.00000
13 -9.4041 2.00000
14 -9.2722 2.00000
15 -9.0506 2.00000
16 -8.8914 2.00000
17 -8.6671 2.00000
18 -8.4485 2.00000
19 -8.1455 2.00000
20 -8.0424 2.00000
21 -7.7975 2.00000
22 -7.6417 2.00000
23 -7.4097 2.00000
24 -7.3161 2.00000
25 -7.2705 2.00000
26 -7.2151 2.00000
27 -7.1414 2.00000
28 -6.9661 2.00000
29 -6.7984 2.00000
30 -5.7754 2.00001
31 -5.5005 2.01265
32 -5.2493 1.98741
33 -0.5730 -0.00000
34 -0.2136 -0.00000
35 -0.0406 -0.00000
36 0.0806 -0.00000
37 0.1294 -0.00000
38 0.4564 0.00000
39 0.4885 0.00000
40 0.6616 0.00000
41 0.7424 0.00000
42 0.8038 0.00000
43 0.8949 0.00000
44 0.9401 0.00000
45 0.9732 0.00000
46 1.0219 0.00000
47 1.1231 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4408 2.00000
2 -20.3981 2.00000
3 -20.1000 2.00000
4 -19.6222 2.00000
5 -13.4817 2.00000
6 -12.9850 2.00000
7 -12.7988 2.00000
8 -12.6887 2.00000
9 -12.1396 2.00000
10 -11.4160 2.00000
11 -11.2448 2.00000
12 -10.7045 2.00000
13 -9.4041 2.00000
14 -9.2722 2.00000
15 -9.0506 2.00000
16 -8.8913 2.00000
17 -8.6671 2.00000
18 -8.4486 2.00000
19 -8.1455 2.00000
20 -8.0424 2.00000
21 -7.7973 2.00000
22 -7.6416 2.00000
23 -7.4098 2.00000
24 -7.3162 2.00000
25 -7.2706 2.00000
26 -7.2153 2.00000
27 -7.1416 2.00000
28 -6.9663 2.00000
29 -6.7983 2.00000
30 -5.7751 2.00001
31 -5.5002 2.01270
32 -5.2493 1.98725
33 -0.5761 -0.00000
34 -0.2735 -0.00000
35 0.0046 -0.00000
36 0.0952 -0.00000
37 0.1640 -0.00000
38 0.3628 0.00000
39 0.5453 0.00000
40 0.6024 0.00000
41 0.6941 0.00000
42 0.7569 0.00000
43 0.8860 0.00000
44 0.9855 0.00000
45 1.0308 0.00000
46 1.1491 0.00000
47 1.1750 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4407 2.00000
2 -20.3981 2.00000
3 -20.1000 2.00000
4 -19.6222 2.00000
5 -13.4816 2.00000
6 -12.9850 2.00000
7 -12.7987 2.00000
8 -12.6887 2.00000
9 -12.1396 2.00000
10 -11.4158 2.00000
11 -11.2446 2.00000
12 -10.7042 2.00000
13 -9.4040 2.00000
14 -9.2721 2.00000
15 -9.0505 2.00000
16 -8.8912 2.00000
17 -8.6671 2.00000
18 -8.4485 2.00000
19 -8.1453 2.00000
20 -8.0423 2.00000
21 -7.7974 2.00000
22 -7.6416 2.00000
23 -7.4096 2.00000
24 -7.3161 2.00000
25 -7.2705 2.00000
26 -7.2153 2.00000
27 -7.1414 2.00000
28 -6.9662 2.00000
29 -6.7983 2.00000
30 -5.7751 2.00001
31 -5.5001 2.01272
32 -5.2491 1.98684
33 -0.5793 -0.00000
34 -0.2066 -0.00000
35 0.0014 -0.00000
36 0.1052 -0.00000
37 0.2206 -0.00000
38 0.4103 0.00000
39 0.5092 0.00000
40 0.6175 0.00000
41 0.6752 0.00000
42 0.8283 0.00000
43 0.8550 0.00000
44 0.9489 0.00000
45 1.0119 0.00000
46 1.0241 0.00000
47 1.0793 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
-0.000 -0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.525 -3.445 -0.021 0.015 0.004 0.005 -0.006 -0.002
-3.445 1.654 0.030 -0.009 -0.000 -0.004 0.004 0.001
-0.021 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.007
0.015 -0.009 0.013 2.059 0.054 -0.008 -0.244 -0.034
0.004 -0.000 0.024 0.054 2.353 -0.007 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.007 0.087 0.002 0.002
-0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.001 -0.007 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.53596 -224.67428 -238.03791 229.37993 -63.65336 12.60462
Hartree 2490.40369 485.16519 447.43540 131.09308 -50.35529 4.04514
E(xc) -230.19807 -230.92899 -230.83969 0.21259 -0.00838 0.11773
Local -5275.92072 -915.23552 -862.60524 -356.51700 115.36502 -11.39389
n-local 108.52102 106.86654 104.65854 1.33180 0.62526 0.23622
augment -20.33299 -20.08831 -20.94907 0.05907 0.18240 -0.27079
Kinetic 773.82913 790.07821 791.60382 -5.37659 -2.18199 -5.42628
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6926993 -3.3478623 -3.2648534 0.1828799 -0.0263396 -0.0872515
in kB -1.9973064 -2.4832727 -2.4217010 0.1356510 -0.0195373 -0.0647187
external PRESSURE = -2.3007600 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
-----------------------------------------------------------------------------------------------
0.351E+02 0.214E+02 -.144E+02 -.350E+02 -.199E+02 0.144E+02 -.125E+00 -.146E+01 0.148E-01 0.168E-01 -.423E-02 -.839E-02
-.317E+02 -.109E+02 -.258E+02 0.306E+02 0.118E+02 0.245E+02 0.108E+01 -.929E+00 0.127E+01 -.138E-01 0.695E-02 0.434E-02
0.597E+02 0.356E+02 0.608E+02 -.528E+02 -.362E+02 -.543E+02 -.688E+01 0.578E+00 -.643E+01 -.111E-01 0.830E-02 0.107E-04
0.109E+02 -.919E+02 -.994E+02 -.115E+02 0.930E+02 0.102E+03 0.569E+00 -.108E+01 -.217E+01 0.987E-02 -.732E-03 -.584E-02
0.990E+02 -.648E+01 0.231E+02 -.101E+03 0.678E+01 -.232E+02 0.241E+01 -.292E+00 0.829E-01 -.172E-02 -.706E-03 -.233E-02
-.260E+02 0.135E+03 -.131E+02 0.265E+02 -.137E+03 0.133E+02 -.504E+00 0.202E+01 -.207E+00 0.358E-02 -.370E-03 -.994E-03
-.546E+02 0.238E+01 0.120E+03 0.545E+02 -.274E+01 -.122E+03 -.573E-02 0.351E+00 0.209E+01 -.376E-02 0.154E-02 0.456E-03
-.865E+02 -.598E+02 -.365E+02 0.884E+02 0.601E+02 0.370E+02 -.185E+01 -.319E+00 -.411E+00 -.315E-03 0.188E-02 0.273E-02
0.444E+02 0.494E+02 -.123E+03 -.449E+02 -.500E+02 0.125E+03 0.500E+00 0.630E+00 -.234E+01 -.194E-02 0.124E-02 0.271E-04
-.113E+03 -.956E+02 0.776E+02 0.149E+03 0.905E+02 -.645E+02 -.353E+02 0.509E+01 -.132E+02 0.285E-01 -.105E-02 0.595E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.382E+00 0.426E-03 0.629E-04 -.920E-04
-.204E+02 -.690E+01 -.457E+02 0.223E+02 0.642E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 0.694E-03 -.396E-03 -.712E-03
0.183E+02 -.382E+02 0.417E+01 -.191E+02 0.412E+02 -.422E+01 0.798E+00 -.299E+01 0.474E-01 -.138E-03 -.637E-04 -.378E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 -.980E-04 -.265E-03 0.162E-03
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.163E+02 -.410E+02 0.804E+00 0.127E+01 0.267E+01 0.315E-03 -.109E-03 -.210E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.559E+00 0.234E+01 0.174E-03 0.541E-03 0.190E-03
0.208E+02 0.408E+02 0.278E+00 -.231E+02 -.428E+02 -.430E+00 0.234E+01 0.200E+01 0.154E+00 0.385E-03 -.903E-04 -.220E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.387E+02 -.153E+01 0.435E+00 -.265E+01 0.352E-03 0.132E-03 -.366E-03
0.235E+02 -.357E+02 0.963E+02 -.262E+02 0.377E+02 -.104E+03 0.276E+01 -.204E+01 0.752E+01 0.364E-02 -.209E-02 0.609E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.782E+00 -.250E+01 0.160E+01 -.419E-03 0.327E-03 0.866E-04
-.204E+02 0.357E+02 0.309E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 0.197E-04 -.199E-04 -.321E-03
-.191E+02 -.146E+02 0.281E+02 0.205E+02 0.151E+02 -.307E+02 -.143E+01 -.506E+00 0.261E+01 -.517E-04 0.568E-03 -.210E-03
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.298E+02 -.170E+01 0.189E+01 -.175E+01 0.431E-04 0.765E-04 0.257E-03
-.439E+01 -.403E+02 -.223E+02 0.413E+01 0.430E+02 0.237E+02 0.245E+00 -.267E+01 -.145E+01 -.257E-03 -.362E-03 0.411E-03
0.279E+02 -.150E+02 -.260E+02 -.305E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.465E+00 -.958E-04 0.958E-04 -.146E-03
-.124E+02 0.372E+01 -.446E+02 0.141E+02 -.346E+01 0.471E+02 -.171E+01 -.255E+00 -.249E+01 -.499E-04 0.237E-03 -.163E-04
0.875E+01 0.443E+02 -.134E+02 -.946E+01 -.473E+02 0.130E+02 0.709E+00 0.296E+01 0.365E+00 -.465E-03 0.336E-03 0.274E-03
0.331E+02 0.702E+02 0.390E+02 -.359E+02 -.763E+02 -.418E+02 0.280E+01 0.611E+01 0.279E+01 -.255E-03 0.217E-02 0.741E-03
0.507E+02 -.478E+02 0.107E+01 -.558E+02 0.529E+02 -.466E-01 0.505E+01 -.512E+01 -.102E+01 0.101E-02 -.164E-02 -.364E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.406E+01 0.149E+02 -.426E-13 -.121E-12 0.444E-14 -.308E+02 0.405E+01 -.149E+02 0.314E-01 0.123E-01 0.115E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79668 5.86135 6.25922 0.006272 -0.004701 -0.002190
11.67604 5.61108 6.56499 -0.005870 0.006655 0.000478
9.41438 5.08912 4.96241 -0.010044 0.007508 0.001583
4.82206 7.24135 6.51589 0.011216 -0.000394 -0.001976
2.07018 5.98707 5.97648 0.019750 0.005893 -0.005718
4.45718 4.23635 6.33445 0.006359 0.006033 -0.000612
11.10527 5.38823 4.92792 -0.013893 0.000226 0.007708
13.22212 6.33257 6.91859 -0.013086 -0.000428 0.007598
10.72542 4.98453 7.89417 -0.011760 -0.003687 0.004131
5.91759 7.48421 5.28688 0.021634 -0.002445 -0.003503
3.93260 8.42644 6.69039 0.011264 -0.005264 -0.002012
5.69967 7.00800 7.69398 0.010018 -0.002556 -0.003581
1.69933 7.43179 5.95407 0.008863 0.003309 0.000685
1.32643 5.28752 7.06229 0.001516 -0.000682 -0.007140
1.69057 5.36258 4.67227 0.011025 -0.003544 -0.001647
5.38651 3.96440 5.19654 0.005183 -0.006258 -0.000283
3.30802 3.28528 6.25558 0.007351 -0.006318 0.001448
5.19795 4.02902 7.61377 0.013388 -0.001662 -0.001643
5.56487 7.72253 4.41411 0.013916 -0.000319 -0.004806
11.49014 6.61293 4.16171 -0.003850 0.001390 0.001351
11.71754 4.18580 4.28378 -0.017930 -0.002377 0.004372
13.93594 6.56901 5.62319 0.001560 -0.012434 0.010138
14.04253 5.41972 7.76556 -0.007837 0.009196 0.017638
13.09862 7.64079 7.63265 -0.013557 0.008678 -0.003284
9.46939 5.75827 8.12181 -0.013082 -0.008041 -0.005223
11.58468 5.12461 9.11322 -0.016695 0.001474 0.002502
10.38306 3.54237 7.71450 -0.006857 -0.004427 -0.004282
9.02302 4.24058 4.56682 -0.007126 0.007554 -0.010870
8.70873 5.80811 5.09979 -0.007729 0.007620 -0.000864
-----------------------------------------------------------------------------------
total drift: -0.009514 -0.004492 0.015404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5030336789 eV
energy without entropy= -134.5184202425 energy(sigma->0) = -134.50816253
d Force = 0.1641312E-02[ 0.160E-02, 0.169E-02] d Energy = 0.1700882E-02-0.596E-04
d Force = 0.1236638E+00[ 0.122E+00, 0.125E+00] d Ewald = 0.1236628E+00 0.988E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.268E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 10.2547
eigenvalue spectrum of G is 32.0165 32.0165 27.9503 27.9503 9.1131 7.5887 7.5887 0.8886 0.8886 1.6464
1.6464 1.8152 1.8152 0.4483 0.4483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4291617E-03 (-0.4527978E-02)
number of electron 64.0000022 magnetization
augmentation part 0.4915668 magnetization
free energy = -0.134503461523E+03 energy without entropy= -0.134518788696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8463334E-04 (-0.1033258E-03)
number of electron 64.0000022 magnetization
augmentation part 0.4918904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9125
0.9125
free energy = -0.134503546156E+03 energy without entropy= -0.134518825592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.5493343E-05 (-0.1786658E-05)
number of electron 64.0000022 magnetization
augmentation part 0.4918904 magnetization
free energy = -0.134503540663E+03 energy without entropy= -0.134518837302E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3329 2 -71.9433 3 -72.2307 4 -93.2278 5 -92.9009
6 -93.0060 7 -92.7684 8 -92.6904 9 -92.6279 10 -80.0755
11 -40.0981 12 -40.0493 13 -40.1507 14 -40.0036 15 -40.0161
16 -40.1291 17 -40.2611 18 -40.1545 19 -44.4147 20 -39.6797
21 -39.7080 22 -39.9870 23 -39.8281 24 -39.8226 25 -39.7439
26 -39.7983 27 -39.7911 28 -42.9386 29 -42.8479
E-fermi : -5.0864 XC(G=0): -1.8671 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4446 2.00000
2 -20.4002 2.00000
3 -20.1002 2.00000
4 -19.6218 2.00000
5 -13.4838 2.00000
6 -12.9848 2.00000
7 -12.7991 2.00000
8 -12.6878 2.00000
9 -12.1408 2.00000
10 -11.4177 2.00000
11 -11.2455 2.00000
12 -10.7056 2.00000
13 -9.4046 2.00000
14 -9.2720 2.00000
15 -9.0513 2.00000
16 -8.8913 2.00000
17 -8.6685 2.00000
18 -8.4479 2.00000
19 -8.1469 2.00000
20 -8.0423 2.00000
21 -7.7981 2.00000
22 -7.6409 2.00000
23 -7.4097 2.00000
24 -7.3169 2.00000
25 -7.2702 2.00000
26 -7.2153 2.00000
27 -7.1431 2.00000
28 -6.9655 2.00000
29 -6.7999 2.00000
30 -5.7758 2.00001
31 -5.5025 2.01223
32 -5.2497 1.98815
33 -0.5691 -0.00000
34 -0.2934 -0.00000
35 -0.0457 -0.00000
36 0.0476 -0.00000
37 0.1398 -0.00000
38 0.4380 0.00000
39 0.5144 0.00000
40 0.6580 0.00000
41 0.7185 0.00000
42 0.8031 0.00000
43 0.8690 0.00000
44 0.9377 0.00000
45 1.0583 0.00000
46 1.1469 0.00000
47 1.2003 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4445 2.00000
2 -20.4001 2.00000
3 -20.1001 2.00000
4 -19.6217 2.00000
5 -13.4837 2.00000
6 -12.9848 2.00000
7 -12.7991 2.00000
8 -12.6878 2.00000
9 -12.1406 2.00000
10 -11.4174 2.00000
11 -11.2453 2.00000
12 -10.7054 2.00000
13 -9.4045 2.00000
14 -9.2719 2.00000
15 -9.0512 2.00000
16 -8.8912 2.00000
17 -8.6684 2.00000
18 -8.4479 2.00000
19 -8.1468 2.00000
20 -8.0423 2.00000
21 -7.7982 2.00000
22 -7.6410 2.00000
23 -7.4095 2.00000
24 -7.3168 2.00000
25 -7.2702 2.00000
26 -7.2152 2.00000
27 -7.1429 2.00000
28 -6.9653 2.00000
29 -6.7999 2.00000
30 -5.7756 2.00001
31 -5.5022 2.01229
32 -5.2495 1.98776
33 -0.5733 -0.00000
34 -0.2137 -0.00000
35 -0.0407 -0.00000
36 0.0806 -0.00000
37 0.1290 -0.00000
38 0.4565 0.00000
39 0.4883 0.00000
40 0.6616 0.00000
41 0.7423 0.00000
42 0.8035 0.00000
43 0.8945 0.00000
44 0.9398 0.00000
45 0.9733 0.00000
46 1.0219 0.00000
47 1.1232 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4445 2.00000
2 -20.4001 2.00000
3 -20.1001 2.00000
4 -19.6217 2.00000
5 -13.4837 2.00000
6 -12.9848 2.00000
7 -12.7991 2.00000
8 -12.6878 2.00000
9 -12.1407 2.00000
10 -11.4176 2.00000
11 -11.2454 2.00000
12 -10.7055 2.00000
13 -9.4045 2.00000
14 -9.2720 2.00000
15 -9.0512 2.00000
16 -8.8911 2.00000
17 -8.6684 2.00000
18 -8.4479 2.00000
19 -8.1469 2.00000
20 -8.0422 2.00000
21 -7.7980 2.00000
22 -7.6409 2.00000
23 -7.4096 2.00000
24 -7.3169 2.00000
25 -7.2703 2.00000
26 -7.2154 2.00000
27 -7.1430 2.00000
28 -6.9655 2.00000
29 -6.7998 2.00000
30 -5.7753 2.00001
31 -5.5019 2.01234
32 -5.2494 1.98761
33 -0.5763 -0.00000
34 -0.2736 -0.00000
35 0.0046 -0.00000
36 0.0950 -0.00000
37 0.1638 -0.00000
38 0.3632 0.00000
39 0.5450 0.00000
40 0.6022 0.00000
41 0.6937 0.00000
42 0.7567 0.00000
43 0.8856 0.00000
44 0.9852 0.00000
45 1.0312 0.00000
46 1.1488 0.00000
47 1.1749 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4444 2.00000
2 -20.4001 2.00000
3 -20.1001 2.00000
4 -19.6217 2.00000
5 -13.4836 2.00000
6 -12.9847 2.00000
7 -12.7990 2.00000
8 -12.6878 2.00000
9 -12.1406 2.00000
10 -11.4173 2.00000
11 -11.2453 2.00000
12 -10.7053 2.00000
13 -9.4044 2.00000
14 -9.2718 2.00000
15 -9.0512 2.00000
16 -8.8911 2.00000
17 -8.6683 2.00000
18 -8.4478 2.00000
19 -8.1467 2.00000
20 -8.0422 2.00000
21 -7.7982 2.00000
22 -7.6409 2.00000
23 -7.4095 2.00000
24 -7.3168 2.00000
25 -7.2702 2.00000
26 -7.2153 2.00000
27 -7.1429 2.00000
28 -6.9654 2.00000
29 -6.7998 2.00000
30 -5.7754 2.00001
31 -5.5018 2.01237
32 -5.2493 1.98720
33 -0.5796 -0.00000
34 -0.2068 -0.00000
35 0.0015 -0.00000
36 0.1050 -0.00000
37 0.2205 -0.00000
38 0.4104 0.00000
39 0.5089 0.00000
40 0.6173 0.00000
41 0.6749 0.00000
42 0.8292 0.00000
43 0.8547 0.00000
44 0.9486 0.00000
45 1.0116 0.00000
46 1.0247 0.00000
47 1.0787 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
13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.526 -3.445 -0.022 0.016 0.008 0.005 -0.006 -0.003
-3.445 1.655 0.030 -0.009 -0.003 -0.004 0.004 0.002
-0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.007
0.016 -0.009 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.008 -0.003 0.024 0.055 2.352 -0.007 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.007 0.087 0.002 0.002
-0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.007 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.29095 -224.58821 -237.87167 229.22617 -63.55817 12.75583
Hartree 2490.20099 485.31032 447.59339 130.93455 -50.34703 4.14211
E(xc) -230.19537 -230.92648 -230.83556 0.21288 -0.00798 0.11798
Local -5275.44390 -915.46467 -862.88908 -356.19423 115.28950 -11.62962
n-local 108.52636 106.86010 104.64535 1.33334 0.63275 0.23551
augment -20.32824 -20.08198 -20.94422 0.05864 0.18127 -0.27060
Kinetic 773.85074 790.12458 791.61021 -5.38246 -2.21317 -5.43032
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6291792 -3.2970428 -3.2222880 0.1888936 -0.0228442 -0.0791113
in kB -1.9501904 -2.4455774 -2.3901281 0.1401116 -0.0169446 -0.0586807
external PRESSURE = -2.2619653 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
-----------------------------------------------------------------------------------------------
0.351E+02 0.214E+02 -.144E+02 -.350E+02 -.199E+02 0.143E+02 -.121E+00 -.145E+01 0.213E-01 -.217E-01 0.251E-02 0.104E-01
-.318E+02 -.109E+02 -.257E+02 0.307E+02 0.119E+02 0.244E+02 0.108E+01 -.942E+00 0.127E+01 0.216E-01 -.859E-02 -.611E-02
0.596E+02 0.357E+02 0.608E+02 -.527E+02 -.362E+02 -.543E+02 -.689E+01 0.590E+00 -.644E+01 0.140E-01 -.850E-02 0.594E-03
0.110E+02 -.919E+02 -.995E+02 -.115E+02 0.930E+02 0.102E+03 0.575E+00 -.108E+01 -.219E+01 -.662E-02 -.205E-03 0.273E-02
0.991E+02 -.649E+01 0.231E+02 -.102E+03 0.679E+01 -.232E+02 0.240E+01 -.294E+00 0.836E-01 -.141E-02 -.323E-03 0.315E-02
-.259E+02 0.135E+03 -.131E+02 0.264E+02 -.137E+03 0.133E+02 -.499E+00 0.202E+01 -.208E+00 -.483E-02 0.105E-02 0.991E-03
-.546E+02 0.239E+01 0.120E+03 0.546E+02 -.274E+01 -.122E+03 0.156E-02 0.358E+00 0.209E+01 0.519E-02 -.100E-02 -.380E-03
-.866E+02 -.597E+02 -.366E+02 0.884E+02 0.601E+02 0.370E+02 -.185E+01 -.320E+00 -.408E+00 0.437E-02 -.276E-02 -.381E-02
0.443E+02 0.494E+02 -.123E+03 -.448E+02 -.500E+02 0.125E+03 0.495E+00 0.628E+00 -.234E+01 0.378E-02 -.730E-03 0.562E-03
-.113E+03 -.956E+02 0.776E+02 0.149E+03 0.906E+02 -.644E+02 -.353E+02 0.506E+01 -.132E+02 -.348E-01 -.627E-02 0.215E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.382E+00 -.160E-02 -.410E-03 0.467E-03
-.204E+02 -.690E+01 -.457E+02 0.223E+02 0.642E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 -.207E-02 0.160E-03 0.823E-03
0.183E+02 -.382E+02 0.416E+01 -.191E+02 0.412E+02 -.421E+01 0.799E+00 -.299E+01 0.465E-01 -.135E-02 -.703E-03 0.568E-03
0.185E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 -.129E-02 0.728E-03 0.130E-03
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.163E+02 -.409E+02 0.804E+00 0.127E+01 0.266E+01 -.148E-02 0.106E-03 0.124E-02
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.561E+00 0.233E+01 -.134E-02 0.129E-02 -.213E-03
0.208E+02 0.408E+02 0.265E+00 -.232E+02 -.428E+02 -.416E+00 0.234E+01 0.200E+01 0.153E+00 -.982E-03 0.554E-03 -.142E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.387E+02 -.153E+01 0.434E+00 -.265E+01 -.187E-02 0.849E-04 0.527E-03
0.235E+02 -.356E+02 0.963E+02 -.262E+02 0.376E+02 -.104E+03 0.276E+01 -.203E+01 0.752E+01 -.318E-02 0.901E-04 -.166E-02
-.115E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.783E+00 -.250E+01 0.160E+01 0.124E-02 -.207E-03 0.453E-03
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.381E+02 -.322E+02 -.128E+01 0.245E+01 0.132E+01 0.173E-02 0.489E-03 -.420E-03
-.191E+02 -.146E+02 0.281E+02 0.205E+02 0.151E+02 -.307E+02 -.144E+01 -.503E+00 0.261E+01 0.352E-03 0.720E-03 -.844E-03
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.299E+02 -.170E+01 0.189E+01 -.175E+01 0.287E-02 -.411E-03 -.314E-02
-.439E+01 -.404E+02 -.222E+02 0.413E+01 0.430E+02 0.237E+02 0.245E+00 -.267E+01 -.145E+01 0.235E-02 -.975E-03 -.979E-04
0.279E+02 -.150E+02 -.260E+02 -.305E+02 0.166E+02 0.265E+02 0.258E+01 -.158E+01 -.466E+00 0.147E-02 0.105E-02 0.837E-04
-.124E+02 0.371E+01 -.446E+02 0.141E+02 -.345E+01 0.471E+02 -.171E+01 -.256E+00 -.248E+01 0.118E-02 -.461E-03 0.886E-04
0.873E+01 0.443E+02 -.134E+02 -.944E+01 -.473E+02 0.130E+02 0.708E+00 0.296E+01 0.365E+00 0.983E-03 0.675E-04 0.275E-03
0.331E+02 0.702E+02 0.391E+02 -.359E+02 -.763E+02 -.419E+02 0.280E+01 0.611E+01 0.280E+01 0.148E-02 -.196E-02 -.295E-03
0.507E+02 -.478E+02 0.104E+01 -.557E+02 0.529E+02 -.192E-01 0.505E+01 -.512E+01 -.103E+01 0.591E-04 0.592E-03 0.909E-04
-----------------------------------------------------------------------------------------------
0.308E+02 -.401E+01 0.149E+02 0.000E+00 0.213E-13 -.822E-14 -.308E+02 0.403E+01 -.149E+02 -.219E-01 -.240E-01 0.828E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79791 5.86124 6.25865 0.016085 -0.002864 -0.003919
11.67486 5.61159 6.56517 -0.012593 0.005328 -0.001271
9.41344 5.08959 4.96223 -0.022720 0.013127 0.002460
4.82327 7.24127 6.51566 0.010654 -0.000213 -0.005528
2.07147 5.98712 5.97606 0.011280 0.004067 -0.006365
4.45811 4.23621 6.33423 0.008367 0.004234 0.000687
11.10419 5.38842 4.92795 -0.004018 0.001895 0.009640
13.22091 6.33276 6.91942 -0.012010 -0.001991 0.010624
10.72429 4.98443 7.89414 -0.010782 -0.004805 0.004215
5.91882 7.48444 5.28669 0.025390 -0.000719 -0.005075
3.93367 8.42624 6.69031 0.011812 -0.005010 -0.002568
5.70080 7.00784 7.69368 0.011498 -0.003337 -0.002832
1.70053 7.43176 5.95398 0.008894 0.004108 -0.000161
1.32746 5.28728 7.06170 0.002292 0.000170 -0.008191
1.69172 5.36263 4.67179 0.011592 -0.002576 -0.000994
5.38733 3.96330 5.19641 0.004818 -0.005712 -0.000350
3.30873 3.28533 6.25578 0.007700 -0.006359 0.001514
5.19910 4.02916 7.61358 0.012564 -0.001540 -0.003265
5.56624 7.72221 4.41375 0.015862 -0.001634 0.000998
11.48975 6.61278 4.16130 -0.005143 0.000263 0.002582
11.71635 4.18567 4.28424 -0.018891 -0.002546 0.004258
13.93616 6.56775 5.62459 0.000881 -0.011862 0.009550
14.04030 5.42027 7.76798 -0.009073 0.010312 0.017125
13.09710 7.64157 7.63230 -0.014071 0.008937 -0.003136
9.46792 5.75746 8.12203 -0.014657 -0.007686 -0.005808
11.58365 5.12499 9.11312 -0.018382 0.000781 0.002477
10.38265 3.54213 7.71430 -0.007683 -0.004730 -0.004341
9.02192 4.24146 4.56595 -0.006937 0.008648 -0.009911
8.70785 5.80870 5.10004 -0.002727 0.001715 -0.002414
-----------------------------------------------------------------------------------
total drift: 0.000647 -0.001536 0.019360
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5035406629 eV
energy without entropy= -134.5188373021 energy(sigma->0) = -134.50863954
d Force = 0.5073604E-03[ 0.518E-03, 0.496E-03] d Energy = 0.5069840E-03 0.376E-06
d Force =-0.7296959E-02[-0.747E-02,-0.712E-02] d Ewald =-0.7297018E-02 0.589E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.309E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 10.2243
eigenvalue spectrum of G is 32.4864 32.4864 27.9906 27.9906 7.1926 7.6706 7.6706 1.1349 1.1349 1.4615
1.4615 1.9745 1.9745 0.5185 0.2172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.2080965E-03 (-0.7986001E-03)
number of electron 64.0000022 magnetization
augmentation part 0.4917537 magnetization
free energy = -0.134503338060E+03 energy without entropy= -0.134518680908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1835984E-04 (-0.2038201E-04)
number of electron 64.0000022 magnetization
augmentation part 0.4916827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8137
0.8137
free energy = -0.134503356420E+03 energy without entropy= -0.134518693918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1654122E-05 (-0.5272871E-06)
number of electron 64.0000022 magnetization
augmentation part 0.4916827 magnetization
free energy = -0.134503354765E+03 energy without entropy= -0.134518673486E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3338 2 -71.9438 3 -72.2289 4 -93.2280 5 -92.9017
6 -93.0064 7 -92.7683 8 -92.6908 9 -92.6276 10 -80.0740
11 -40.1006 12 -40.0483 13 -40.1519 14 -40.0063 15 -40.0168
16 -40.1274 17 -40.2626 18 -40.1540 19 -44.4155 20 -39.6800
21 -39.7094 22 -39.9900 23 -39.8294 24 -39.8213 25 -39.7415
26 -39.7997 27 -39.7899 28 -42.9380 29 -42.8424
E-fermi : -5.0863 XC(G=0): -1.8686 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4447 2.00000
2 -20.3990 2.00000
3 -20.1012 2.00000
4 -19.6217 2.00000
5 -13.4840 2.00000
6 -12.9855 2.00000
7 -12.7989 2.00000
8 -12.6882 2.00000
9 -12.1409 2.00000
10 -11.4161 2.00000
11 -11.2453 2.00000
12 -10.7060 2.00000
13 -9.4047 2.00000
14 -9.2727 2.00000
15 -9.0517 2.00000
16 -8.8914 2.00000
17 -8.6686 2.00000
18 -8.4481 2.00000
19 -8.1469 2.00000
20 -8.0425 2.00000
21 -7.7983 2.00000
22 -7.6414 2.00000
23 -7.4102 2.00000
24 -7.3167 2.00000
25 -7.2702 2.00000
26 -7.2154 2.00000
27 -7.1428 2.00000
28 -6.9658 2.00000
29 -6.8001 2.00000
30 -5.7763 2.00001
31 -5.5019 2.01232
32 -5.2495 1.98806
33 -0.5694 -0.00000
34 -0.2936 -0.00000
35 -0.0459 -0.00000
36 0.0462 -0.00000
37 0.1389 -0.00000
38 0.4377 0.00000
39 0.5135 0.00000
40 0.6580 0.00000
41 0.7181 0.00000
42 0.8024 0.00000
43 0.8684 0.00000
44 0.9383 0.00000
45 1.0572 0.00000
46 1.1461 0.00000
47 1.1998 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4445 2.00000
2 -20.3990 2.00000
3 -20.1012 2.00000
4 -19.6217 2.00000
5 -13.4839 2.00000
6 -12.9855 2.00000
7 -12.7988 2.00000
8 -12.6881 2.00000
9 -12.1408 2.00000
10 -11.4158 2.00000
11 -11.2451 2.00000
12 -10.7058 2.00000
13 -9.4046 2.00000
14 -9.2726 2.00000
15 -9.0516 2.00000
16 -8.8913 2.00000
17 -8.6685 2.00000
18 -8.4480 2.00000
19 -8.1468 2.00000
20 -8.0424 2.00000
21 -7.7984 2.00000
22 -7.6414 2.00000
23 -7.4100 2.00000
24 -7.3166 2.00000
25 -7.2701 2.00000
26 -7.2153 2.00000
27 -7.1426 2.00000
28 -6.9656 2.00000
29 -6.8002 2.00000
30 -5.7762 2.00001
31 -5.5016 2.01238
32 -5.2493 1.98768
33 -0.5736 -0.00000
34 -0.2137 -0.00000
35 -0.0406 -0.00000
36 0.0799 -0.00000
37 0.1277 -0.00000
38 0.4557 0.00000
39 0.4882 0.00000
40 0.6614 0.00000
41 0.7419 0.00000
42 0.8018 0.00000
43 0.8939 0.00000
44 0.9385 0.00000
45 0.9723 0.00000
46 1.0212 0.00000
47 1.1224 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4446 2.00000
2 -20.3990 2.00000
3 -20.1012 2.00000
4 -19.6217 2.00000
5 -13.4839 2.00000
6 -12.9855 2.00000
7 -12.7988 2.00000
8 -12.6881 2.00000
9 -12.1408 2.00000
10 -11.4159 2.00000
11 -11.2452 2.00000
12 -10.7059 2.00000
13 -9.4046 2.00000
14 -9.2727 2.00000
15 -9.0516 2.00000
16 -8.8913 2.00000
17 -8.6685 2.00000
18 -8.4480 2.00000
19 -8.1468 2.00000
20 -8.0424 2.00000
21 -7.7982 2.00000
22 -7.6414 2.00000
23 -7.4101 2.00000
24 -7.3167 2.00000
25 -7.2702 2.00000
26 -7.2155 2.00000
27 -7.1428 2.00000
28 -6.9658 2.00000
29 -6.8001 2.00000
30 -5.7759 2.00001
31 -5.5014 2.01243
32 -5.2492 1.98752
33 -0.5766 -0.00000
34 -0.2740 -0.00000
35 0.0045 -0.00000
36 0.0941 -0.00000
37 0.1626 -0.00000
38 0.3645 0.00000
39 0.5435 0.00000
40 0.6014 0.00000
41 0.6932 0.00000
42 0.7560 0.00000
43 0.8848 0.00000
44 0.9835 0.00000
45 1.0306 0.00000
46 1.1483 0.00000
47 1.1752 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4445 2.00000
2 -20.3990 2.00000
3 -20.1011 2.00000
4 -19.6217 2.00000
5 -13.4838 2.00000
6 -12.9854 2.00000
7 -12.7987 2.00000
8 -12.6881 2.00000
9 -12.1408 2.00000
10 -11.4157 2.00000
11 -11.2450 2.00000
12 -10.7057 2.00000
13 -9.4045 2.00000
14 -9.2725 2.00000
15 -9.0516 2.00000
16 -8.8912 2.00000
17 -8.6684 2.00000
18 -8.4480 2.00000
19 -8.1466 2.00000
20 -8.0423 2.00000
21 -7.7984 2.00000
22 -7.6414 2.00000
23 -7.4099 2.00000
24 -7.3166 2.00000
25 -7.2701 2.00000
26 -7.2154 2.00000
27 -7.1426 2.00000
28 -6.9657 2.00000
29 -6.8001 2.00000
30 -5.7759 2.00001
31 -5.5013 2.01245
32 -5.2491 1.98711
33 -0.5799 -0.00000
34 -0.2070 -0.00000
35 0.0014 -0.00000
36 0.1043 -0.00000
37 0.2196 -0.00000
38 0.4116 0.00000
39 0.5075 0.00000
40 0.6157 0.00000
41 0.6744 0.00000
42 0.8303 0.00000
43 0.8536 0.00000
44 0.9469 0.00000
45 1.0105 0.00000
46 1.0238 0.00000
47 1.0774 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
13.788 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
-0.000 -0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.525 -3.445 -0.022 0.014 0.008 0.005 -0.006 -0.003
-3.445 1.655 0.031 -0.008 -0.003 -0.004 0.004 0.002
-0.022 0.031 2.363 0.013 0.024 -0.434 -0.008 -0.007
0.014 -0.008 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.008 -0.003 0.024 0.055 2.353 -0.007 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.007 0.087 0.002 0.002
-0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.007 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.40152 -224.62978 -237.92675 229.31074 -63.59201 12.71851
Hartree 2490.27444 485.25316 447.55164 131.00925 -50.34787 4.10475
E(xc) -230.19674 -230.92657 -230.83652 0.21278 -0.00839 0.11765
Local -5275.64512 -915.36673 -862.80671 -356.35312 115.30975 -11.55888
n-local 108.53328 106.85850 104.64026 1.32985 0.63290 0.24077
augment -20.33028 -20.08415 -20.94570 0.05888 0.18165 -0.27090
Kinetic 773.84051 790.11098 791.60888 -5.38323 -2.19988 -5.43022
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6531054 -3.3152937 -3.2456156 0.1851515 -0.0238613 -0.0783179
in kB -1.9679376 -2.4591150 -2.4074314 0.1373359 -0.0176991 -0.0580922
external PRESSURE = -2.2781613 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
-----------------------------------------------------------------------------------------------
0.351E+02 0.214E+02 -.144E+02 -.350E+02 -.199E+02 0.144E+02 -.123E+00 -.146E+01 0.151E-01 0.160E-01 -.177E-02 -.683E-02
-.317E+02 -.109E+02 -.257E+02 0.307E+02 0.119E+02 0.244E+02 0.108E+01 -.935E+00 0.127E+01 -.148E-01 0.497E-02 0.342E-02
0.597E+02 0.356E+02 0.608E+02 -.528E+02 -.362E+02 -.543E+02 -.689E+01 0.587E+00 -.644E+01 -.146E-01 0.804E-02 -.365E-03
0.110E+02 -.919E+02 -.995E+02 -.115E+02 0.930E+02 0.102E+03 0.572E+00 -.108E+01 -.218E+01 0.393E-02 -.973E-03 -.112E-02
0.991E+02 -.649E+01 0.231E+02 -.101E+03 0.679E+01 -.232E+02 0.240E+01 -.293E+00 0.828E-01 0.175E-02 -.199E-05 -.196E-02
-.259E+02 0.135E+03 -.131E+02 0.264E+02 -.137E+03 0.133E+02 -.503E+00 0.202E+01 -.207E+00 0.347E-02 0.189E-03 -.820E-03
-.546E+02 0.237E+01 0.120E+03 0.546E+02 -.273E+01 -.122E+03 0.802E-02 0.358E+00 0.209E+01 -.395E-02 0.105E-02 0.197E-03
-.866E+02 -.598E+02 -.366E+02 0.884E+02 0.601E+02 0.370E+02 -.185E+01 -.319E+00 -.412E+00 -.206E-02 0.182E-02 0.248E-02
0.444E+02 0.494E+02 -.123E+03 -.449E+02 -.500E+02 0.125E+03 0.500E+00 0.628E+00 -.234E+01 -.323E-02 0.757E-03 0.294E-04
-.113E+03 -.956E+02 0.776E+02 0.149E+03 0.905E+02 -.644E+02 -.353E+02 0.507E+01 -.132E+02 0.196E-01 0.153E-02 0.183E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.382E+00 0.951E-03 -.418E-04 -.182E-03
-.204E+02 -.690E+01 -.457E+02 0.223E+02 0.642E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 0.950E-03 -.254E-03 -.474E-03
0.183E+02 -.382E+02 0.417E+01 -.191E+02 0.412E+02 -.421E+01 0.799E+00 -.299E+01 0.468E-01 0.902E-03 0.235E-03 -.306E-03
0.185E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 0.825E-03 -.357E-03 -.236E-04
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.163E+02 -.409E+02 0.804E+00 0.127E+01 0.266E+01 0.107E-02 -.585E-04 -.564E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.560E+00 0.233E+01 0.654E-03 -.285E-03 0.138E-03
0.208E+02 0.408E+02 0.270E+00 -.232E+02 -.428E+02 -.421E+00 0.234E+01 0.200E+01 0.153E+00 0.755E-03 -.952E-04 -.882E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.434E+00 -.265E+01 0.949E-03 0.158E-03 -.383E-03
0.235E+02 -.356E+02 0.963E+02 -.262E+02 0.377E+02 -.104E+03 0.276E+01 -.204E+01 0.752E+01 0.143E-02 -.332E-03 0.763E-03
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.783E+00 -.250E+01 0.160E+01 -.906E-03 0.992E-04 -.217E-03
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.132E+01 -.898E-03 -.178E-03 0.287E-04
-.191E+02 -.146E+02 0.281E+02 0.205E+02 0.151E+02 -.307E+02 -.143E+01 -.503E+00 0.261E+01 -.110E-03 -.125E-03 0.299E-03
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.299E+02 -.170E+01 0.189E+01 -.175E+01 -.112E-02 0.187E-03 0.150E-02
-.439E+01 -.404E+02 -.222E+02 0.413E+01 0.430E+02 0.237E+02 0.245E+00 -.267E+01 -.145E+01 -.114E-02 0.356E-03 0.222E-03
0.279E+02 -.150E+02 -.260E+02 -.305E+02 0.166E+02 0.265E+02 0.258E+01 -.159E+01 -.466E+00 -.939E-03 -.462E-03 -.231E-04
-.124E+02 0.371E+01 -.446E+02 0.141E+02 -.346E+01 0.471E+02 -.171E+01 -.256E+00 -.248E+01 -.763E-03 0.282E-03 0.124E-04
0.874E+01 0.443E+02 -.134E+02 -.945E+01 -.473E+02 0.130E+02 0.708E+00 0.296E+01 0.365E+00 -.800E-03 0.177E-03 0.173E-04
0.331E+02 0.702E+02 0.390E+02 -.359E+02 -.763E+02 -.419E+02 0.280E+01 0.611E+01 0.280E+01 -.131E-02 0.147E-02 0.154E-03
0.507E+02 -.478E+02 0.105E+01 -.557E+02 0.529E+02 -.330E-01 0.505E+01 -.512E+01 -.102E+01 -.837E-04 -.826E-03 -.217E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.406E+01 0.149E+02 0.213E-13 0.426E-13 0.453E-13 -.308E+02 0.405E+01 -.149E+02 0.659E-02 0.156E-01 -.247E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79739 5.86130 6.25890 0.013839 -0.002475 -0.002769
11.67533 5.61140 6.56512 -0.010609 0.005063 -0.002690
9.41391 5.08933 4.96229 -0.026050 0.015432 0.003525
4.82284 7.24132 6.51576 0.011313 -0.000586 -0.004433
2.07110 5.98713 5.97620 0.010943 0.004429 -0.006044
4.45774 4.23630 6.33430 0.006846 0.002949 0.001115
11.10452 5.38834 4.92792 -0.003449 0.001899 0.009998
13.22130 6.33271 6.91910 -0.009396 -0.001647 0.007592
10.72470 4.98447 7.89417 -0.010248 -0.005234 0.003458
5.91832 7.48433 5.28671 0.027642 -0.000984 -0.000060
3.93326 8.42629 6.69036 0.010915 -0.004774 -0.002199
5.70034 7.00790 7.69379 0.010766 -0.003148 -0.002745
1.70008 7.43178 5.95403 0.008609 0.003693 0.000264
1.32714 5.28736 7.06192 0.002050 0.000430 -0.008276
1.69127 5.36260 4.67197 0.011262 -0.002550 -0.000546
5.38703 3.96371 5.19646 0.004145 -0.005345 -0.000027
3.30846 3.28530 6.25572 0.007207 -0.006098 0.001450
5.19866 4.02909 7.61366 0.011905 -0.001374 -0.003123
5.56572 7.72233 4.41388 0.014606 -0.000566 -0.003775
11.48991 6.61287 4.16144 -0.004982 0.000041 0.002619
11.71678 4.18572 4.28407 -0.018346 -0.002381 0.004348
13.93608 6.56822 5.62407 0.000782 -0.011961 0.009659
14.04108 5.42005 7.76707 -0.008661 0.010199 0.016408
13.09768 7.64129 7.63244 -0.013764 0.008643 -0.003223
9.46849 5.75777 8.12193 -0.014352 -0.007503 -0.005501
11.58406 5.12485 9.11317 -0.017844 0.000958 0.002487
10.38281 3.54221 7.71437 -0.007319 -0.004275 -0.004125
9.02232 4.24111 4.56627 -0.007377 0.007750 -0.011022
8.70817 5.80855 5.09997 -0.000433 -0.000587 -0.002363
-----------------------------------------------------------------------------------
total drift: 0.003683 -0.001441 0.016087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5033547654 eV
energy without entropy= -134.5186734860 energy(sigma->0) = -134.50846101
d Force =-0.1945501E-03[-0.191E-03,-0.198E-03] d Energy =-0.1858975E-03-0.865E-05
d Force =-0.1392410E-01[-0.139E-01,-0.139E-01] d Ewald =-0.1392406E-01-0.308E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.300E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.7306
eigenvalue spectrum of G is 27.2274 27.2274 22.2356 22.2356 7.7617 7.7617 5.5052 1.8820 2.4572 1.8544
1.2468 1.2468 1.0725 1.0725 0.1724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1659243E-02 (-0.3118771E-01)
number of electron 64.0000019 magnetization
augmentation part 0.4919939 magnetization
free energy = -0.134501697176E+03 energy without entropy= -0.134516984908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.4851053E-03 (-0.6168629E-03)
number of electron 64.0000019 magnetization
augmentation part 0.4916492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
0.9344
free energy = -0.134502182281E+03 energy without entropy= -0.134517537770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.5197747E-04 (-0.1174751E-04)
number of electron 64.0000019 magnetization
augmentation part 0.4915889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
1.0231 2.2456
free energy = -0.134502130304E+03 energy without entropy= -0.134517471461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) : 0.1507046E-04 (-0.1911107E-04)
number of electron 64.0000019 magnetization
augmentation part 0.4918710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
2.2323 1.0125 0.8045
free energy = -0.134502115233E+03 energy without entropy= -0.134517373279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1588645E-05 (-0.4627398E-05)
number of electron 64.0000019 magnetization
augmentation part 0.4918710 magnetization
free energy = -0.134502116822E+03 energy without entropy= -0.134517378421E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3327 2 -71.9426 3 -72.2314 4 -93.2289 5 -92.8989
6 -93.0071 7 -92.7683 8 -92.6888 9 -92.6282 10 -80.0778
11 -40.0989 12 -40.0511 13 -40.1501 14 -40.0032 15 -40.0158
16 -40.1286 17 -40.2639 18 -40.1549 19 -44.4116 20 -39.6802
21 -39.7087 22 -39.9906 23 -39.8274 24 -39.8214 25 -39.7427
26 -39.7983 27 -39.7908 28 -42.9372 29 -42.8492
E-fermi : -5.0857 XC(G=0): -1.8756 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4443 2.00000
2 -20.4005 2.00000
3 -20.1017 2.00000
4 -19.6218 2.00000
5 -13.4841 2.00000
6 -12.9863 2.00000
7 -12.7976 2.00000
8 -12.6896 2.00000
9 -12.1403 2.00000
10 -11.4182 2.00000
11 -11.2456 2.00000
12 -10.7063 2.00000
13 -9.4051 2.00000
14 -9.2735 2.00000
15 -9.0527 2.00000
16 -8.8905 2.00000
17 -8.6698 2.00000
18 -8.4483 2.00000
19 -8.1473 2.00000
20 -8.0429 2.00000
21 -7.7977 2.00000
22 -7.6420 2.00000
23 -7.4113 2.00000
24 -7.3161 2.00000
25 -7.2705 2.00000
26 -7.2146 2.00000
27 -7.1399 2.00000
28 -6.9666 2.00000
29 -6.8015 2.00000
30 -5.7757 2.00001
31 -5.5025 2.01209
32 -5.2490 1.98829
33 -0.5701 -0.00000
34 -0.2938 -0.00000
35 -0.0453 -0.00000
36 0.0419 -0.00000
37 0.1361 -0.00000
38 0.4368 0.00000
39 0.5113 0.00000
40 0.6593 0.00000
41 0.7175 0.00000
42 0.8008 0.00000
43 0.8660 0.00000
44 0.9442 0.00000
45 1.0549 0.00000
46 1.1445 0.00000
47 1.2002 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4442 2.00000
2 -20.4005 2.00000
3 -20.1017 2.00000
4 -19.6218 2.00000
5 -13.4841 2.00000
6 -12.9863 2.00000
7 -12.7976 2.00000
8 -12.6896 2.00000
9 -12.1402 2.00000
10 -11.4180 2.00000
11 -11.2454 2.00000
12 -10.7062 2.00000
13 -9.4050 2.00000
14 -9.2734 2.00000
15 -9.0526 2.00000
16 -8.8904 2.00000
17 -8.6696 2.00000
18 -8.4483 2.00000
19 -8.1472 2.00000
20 -8.0429 2.00000
21 -7.7978 2.00000
22 -7.6420 2.00000
23 -7.4111 2.00000
24 -7.3160 2.00000
25 -7.2705 2.00000
26 -7.2145 2.00000
27 -7.1397 2.00000
28 -6.9664 2.00000
29 -6.8015 2.00000
30 -5.7756 2.00001
31 -5.5021 2.01215
32 -5.2489 1.98790
33 -0.5744 -0.00000
34 -0.2135 -0.00000
35 -0.0393 -0.00000
36 0.0773 -0.00000
37 0.1248 -0.00000
38 0.4531 0.00000
39 0.4883 0.00000
40 0.6614 0.00000
41 0.7416 0.00000
42 0.7943 0.00000
43 0.8922 0.00000
44 0.9339 0.00000
45 0.9696 0.00000
46 1.0194 0.00000
47 1.1214 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4442 2.00000
2 -20.4005 2.00000
3 -20.1017 2.00000
4 -19.6218 2.00000
5 -13.4840 2.00000
6 -12.9863 2.00000
7 -12.7976 2.00000
8 -12.6896 2.00000
9 -12.1402 2.00000
10 -11.4181 2.00000
11 -11.2454 2.00000
12 -10.7062 2.00000
13 -9.4050 2.00000
14 -9.2735 2.00000
15 -9.0526 2.00000
16 -8.8903 2.00000
17 -8.6697 2.00000
18 -8.4483 2.00000
19 -8.1472 2.00000
20 -8.0429 2.00000
21 -7.7976 2.00000
22 -7.6420 2.00000
23 -7.4112 2.00000
24 -7.3161 2.00000
25 -7.2706 2.00000
26 -7.2147 2.00000
27 -7.1398 2.00000
28 -6.9665 2.00000
29 -6.8014 2.00000
30 -5.7753 2.00001
31 -5.5019 2.01221
32 -5.2488 1.98774
33 -0.5772 -0.00000
34 -0.2750 -0.00000
35 0.0050 -0.00000
36 0.0915 -0.00000
37 0.1596 -0.00000
38 0.3690 0.00000
39 0.5383 0.00000
40 0.5990 0.00000
41 0.6926 0.00000
42 0.7542 0.00000
43 0.8818 0.00000
44 0.9767 0.00000
45 1.0305 0.00000
46 1.1483 0.00000
47 1.1766 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4441 2.00000
2 -20.4005 2.00000
3 -20.1017 2.00000
4 -19.6217 2.00000
5 -13.4839 2.00000
6 -12.9863 2.00000
7 -12.7975 2.00000
8 -12.6895 2.00000
9 -12.1402 2.00000
10 -11.4179 2.00000
11 -11.2453 2.00000
12 -10.7060 2.00000
13 -9.4049 2.00000
14 -9.2733 2.00000
15 -9.0526 2.00000
16 -8.8903 2.00000
17 -8.6696 2.00000
18 -8.4483 2.00000
19 -8.1470 2.00000
20 -8.0428 2.00000
21 -7.7978 2.00000
22 -7.6420 2.00000
23 -7.4110 2.00000
24 -7.3159 2.00000
25 -7.2705 2.00000
26 -7.2146 2.00000
27 -7.1397 2.00000
28 -6.9665 2.00000
29 -6.8014 2.00000
30 -5.7753 2.00001
31 -5.5018 2.01223
32 -5.2486 1.98734
33 -0.5807 -0.00000
34 -0.2071 -0.00000
35 0.0017 -0.00000
36 0.1015 -0.00000
37 0.2188 -0.00000
38 0.4155 0.00000
39 0.5035 0.00000
40 0.6109 0.00000
41 0.6737 0.00000
42 0.8357 0.00000
43 0.8506 0.00000
44 0.9405 0.00000
45 1.0078 0.00000
46 1.0223 0.00000
47 1.0746 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.022 0.011 0.011 0.005 -0.005 -0.004
-3.446 1.655 0.031 -0.006 -0.006 -0.004 0.003 0.003
-0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.011 -0.006 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.011 -0.006 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.004 0.003 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2146.44894 -225.00025 -238.63173 229.59888 -63.80784 12.37454
Hartree 2491.06713 484.90530 447.14757 131.33780 -50.38562 3.84874
E(xc) -230.19672 -230.92746 -230.83858 0.21199 -0.00906 0.11718
Local -5277.45278 -914.59631 -861.75961 -356.99995 115.50657 -10.97151
n-local 108.55245 106.85425 104.63824 1.34080 0.62313 0.24881
augment -20.32850 -20.08347 -20.94155 0.05965 0.18539 -0.27163
Kinetic 773.86723 790.08860 791.68518 -5.36303 -2.13009 -5.42380
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5729561 -3.2900544 -3.2311889 0.1861346 -0.0175194 -0.0776753
in kB -1.9084870 -2.4403938 -2.3967304 0.1380651 -0.0129950 -0.0576155
external PRESSURE = -2.2485371 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
-----------------------------------------------------------------------------------------------
0.350E+02 0.214E+02 -.146E+02 -.348E+02 -.199E+02 0.146E+02 -.101E+00 -.146E+01 -.239E-01 -.133E-01 0.124E-02 0.664E-02
-.317E+02 -.107E+02 -.258E+02 0.306E+02 0.116E+02 0.245E+02 0.105E+01 -.901E+00 0.126E+01 0.111E-01 -.461E-02 -.377E-02
0.598E+02 0.356E+02 0.607E+02 -.529E+02 -.362E+02 -.542E+02 -.688E+01 0.573E+00 -.644E+01 0.487E-02 -.426E-02 0.207E-04
0.108E+02 -.919E+02 -.994E+02 -.114E+02 0.930E+02 0.102E+03 0.566E+00 -.108E+01 -.220E+01 -.544E-02 0.119E-03 0.371E-02
0.990E+02 -.650E+01 0.232E+02 -.101E+03 0.680E+01 -.233E+02 0.238E+01 -.288E+00 0.714E-01 0.174E-02 -.254E-03 0.177E-02
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.499E+00 0.203E+01 -.201E+00 -.229E-02 -.261E-03 0.779E-03
-.544E+02 0.234E+01 0.120E+03 0.544E+02 -.269E+01 -.122E+03 0.616E-02 0.351E+00 0.209E+01 0.184E-02 -.988E-03 -.474E-03
-.864E+02 -.598E+02 -.365E+02 0.882E+02 0.601E+02 0.369E+02 -.185E+01 -.317E+00 -.398E+00 0.304E-03 -.161E-02 -.211E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.514E+00 0.635E+00 -.234E+01 0.523E-03 -.102E-02 0.274E-03
-.113E+03 -.954E+02 0.777E+02 0.149E+03 0.902E+02 -.646E+02 -.353E+02 0.515E+01 -.132E+02 -.159E-01 0.129E-03 -.261E-02
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.184E+01 -.249E+01 -.381E+00 -.152E-03 -.821E-04 0.149E-03
-.205E+02 -.691E+01 -.457E+02 0.224E+02 0.642E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 -.304E-03 0.146E-03 0.531E-03
0.182E+02 -.382E+02 0.419E+01 -.190E+02 0.412E+02 -.424E+01 0.799E+00 -.299E+01 0.481E-01 0.202E-03 -.200E-03 0.300E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.157E+01 0.145E+01 -.226E+01 0.315E-03 0.115E-03 -.186E-03
0.162E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.127E+01 0.266E+01 -.341E-04 -.231E-04 0.242E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.555E+00 0.234E+01 -.890E-04 -.439E-03 -.151E-03
0.208E+02 0.408E+02 0.306E+00 -.231E+02 -.428E+02 -.460E+00 0.234E+01 0.200E+01 0.156E+00 -.941E-04 0.111E-03 0.172E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 -.213E-03 -.129E-03 0.260E-03
0.235E+02 -.358E+02 0.962E+02 -.262E+02 0.378E+02 -.104E+03 0.275E+01 -.205E+01 0.751E+01 -.200E-02 0.110E-02 -.359E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.781E+00 -.250E+01 0.159E+01 0.179E-03 -.258E-03 -.954E-04
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 -.640E-04 0.383E-04 0.185E-03
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.510E+00 0.261E+01 0.552E-04 -.520E-03 0.226E-03
-.223E+02 0.180E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 0.959E-05 -.743E-04 -.213E-03
-.437E+01 -.403E+02 -.223E+02 0.411E+01 0.430E+02 0.238E+02 0.244E+00 -.267E+01 -.146E+01 0.159E-03 0.168E-03 -.320E-03
0.280E+02 -.151E+02 -.260E+02 -.305E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.464E+00 -.246E-03 -.110E-03 0.179E-03
-.124E+02 0.372E+01 -.446E+02 0.141E+02 -.347E+01 0.471E+02 -.170E+01 -.254E+00 -.248E+01 -.113E-03 -.204E-03 0.102E-03
0.879E+01 0.443E+02 -.134E+02 -.951E+01 -.473E+02 0.130E+02 0.712E+00 0.296E+01 0.365E+00 0.115E-03 -.249E-03 -.107E-03
0.331E+02 0.703E+02 0.389E+02 -.359E+02 -.764E+02 -.417E+02 0.279E+01 0.611E+01 0.279E+01 -.900E-04 -.113E-02 -.447E-03
0.508E+02 -.478E+02 0.114E+01 -.558E+02 0.529E+02 -.122E+00 0.505E+01 -.513E+01 -.101E+01 -.686E-03 0.831E-03 0.160E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.412E+01 0.149E+02 0.355E-13 -.639E-13 -.349E-13 -.308E+02 0.414E+01 -.149E+02 -.197E-01 -.124E-01 0.163E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79378 5.86152 6.26085 0.036224 -0.005961 -0.003603
11.67891 5.61008 6.56487 -0.024456 0.002072 0.000915
9.41607 5.08830 4.96296 -0.017483 0.001448 -0.001338
4.82004 7.24128 6.51656 0.003885 0.004353 -0.012639
2.06827 5.98729 5.97732 -0.001692 0.004058 -0.008863
4.45516 4.23667 6.33489 0.013442 0.007349 0.000735
11.10667 5.38791 4.92804 0.001210 0.004427 0.008030
13.22461 6.33235 6.91671 -0.010786 -0.003203 0.018162
10.72728 4.98458 7.89414 -0.003976 -0.000684 0.004993
5.91534 7.48352 5.28712 0.018212 0.004009 -0.016226
3.93070 8.42674 6.69048 0.012741 -0.006699 -0.001909
5.69757 7.00823 7.69437 0.012819 -0.004461 -0.000087
1.69709 7.43193 5.95446 0.008787 0.003414 0.000037
1.32384 5.28818 7.06306 0.003055 -0.000599 -0.008281
1.68858 5.36219 4.67332 0.011419 -0.002516 -0.001074
5.38499 3.96646 5.19687 0.003418 -0.006225 0.001043
3.30690 3.28491 6.25515 0.003887 -0.008306 0.001348
5.19616 4.02870 7.61416 0.011102 -0.000924 -0.003960
5.56266 7.72325 4.41443 0.021741 -0.006250 0.015484
11.49086 6.61336 4.16258 -0.006044 0.000164 0.000925
11.71928 4.18600 4.28314 -0.019281 -0.002253 0.004253
13.93568 6.57110 5.62066 0.003920 -0.010973 0.005097
14.04758 5.41917 7.76097 -0.011263 0.009864 0.017761
13.10129 7.63930 7.63320 -0.014686 0.008107 -0.003814
9.47196 5.75957 8.12115 -0.014587 -0.007709 -0.004941
11.58622 5.12398 9.11372 -0.018327 0.001374 0.000094
10.38362 3.54280 7.71466 -0.007955 -0.005516 -0.004382
9.02518 4.23907 4.56803 -0.006133 0.014592 -0.007442
8.71022 5.80719 5.09920 -0.009190 0.007046 -0.000319
-----------------------------------------------------------------------------------
total drift: 0.013399 0.001039 0.009438
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5021168221 eV
energy without entropy= -134.5173784211 energy(sigma->0) = -134.50720402
d Force =-0.1251298E-02[-0.132E-02,-0.118E-02] d Energy =-0.1237943E-02-0.134E-04
d Force = 0.2802320E-01[ 0.271E-01, 0.290E-01] d Ewald = 0.2802399E-01-0.793E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.402E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.6346
eigenvalue spectrum of G is 25.7172 25.7172 16.5779 16.5779 15.1678 11.1699 4.6966 4.6966 1.8604 1.6111
1.6111 1.5762 1.5762 0.7485 0.2150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.4008591E-02 (-0.1066279E+00)
number of electron 64.0000020 magnetization
augmentation part 0.4919648 magnetization
free energy = -0.134498106643E+03 energy without entropy= -0.134513416210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.1747470E-02 (-0.2188528E-02)
number of electron 64.0000020 magnetization
augmentation part 0.4913618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9195
0.9195
free energy = -0.134499854112E+03 energy without entropy= -0.134515245146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1854496E-03 (-0.3928358E-04)
number of electron 64.0000020 magnetization
augmentation part 0.4913029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6411
1.0231 2.2590
free energy = -0.134499668663E+03 energy without entropy= -0.134514979201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.5266611E-04 (-0.7312572E-04)
number of electron 64.0000020 magnetization
augmentation part 0.4918426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
2.2186 1.0132 0.7756
free energy = -0.134499615997E+03 energy without entropy= -0.134514726594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4270730E-05 (-0.1745142E-04)
number of electron 64.0000020 magnetization
augmentation part 0.4918838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
2.3632 0.8788 0.9409 0.9409
free energy = -0.134499620267E+03 energy without entropy= -0.134514753848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3094049E-05 (-0.5203027E-05)
number of electron 64.0000020 magnetization
augmentation part 0.4918838 magnetization
free energy = -0.134499617173E+03 energy without entropy= -0.134514795554E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3331 2 -71.9425 3 -72.2329 4 -93.2289 5 -92.8960
6 -93.0064 7 -92.7678 8 -92.6872 9 -92.6282 10 -80.0743
11 -40.1005 12 -40.0489 13 -40.1496 14 -39.9998 15 -40.0167
16 -40.1287 17 -40.2633 18 -40.1541 19 -44.4068 20 -39.6809
21 -39.7076 22 -39.9924 23 -39.8264 24 -39.8208 25 -39.7413
26 -39.7991 27 -39.7878 28 -42.9360 29 -42.8454
E-fermi : -5.0847 XC(G=0): -1.8779 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4408 2.00000
2 -20.4002 2.00000
3 -20.1032 2.00000
4 -19.6221 2.00000
5 -13.4826 2.00000
6 -12.9877 2.00000
7 -12.7961 2.00000
8 -12.6917 2.00000
9 -12.1386 2.00000
10 -11.4151 2.00000
11 -11.2460 2.00000
12 -10.7060 2.00000
13 -9.4070 2.00000
14 -9.2755 2.00000
15 -9.0529 2.00000
16 -8.8894 2.00000
17 -8.6703 2.00000
18 -8.4487 2.00000
19 -8.1460 2.00000
20 -8.0441 2.00000
21 -7.7964 2.00000
22 -7.6431 2.00000
23 -7.4118 2.00000
24 -7.3134 2.00000
25 -7.2704 2.00000
26 -7.2133 2.00000
27 -7.1340 2.00000
28 -6.9681 2.00000
29 -6.8023 2.00000
30 -5.7748 2.00001
31 -5.5030 2.01177
32 -5.2481 1.98861
33 -0.5712 -0.00000
34 -0.2937 -0.00000
35 -0.0426 -0.00000
36 0.0399 -0.00000
37 0.1333 -0.00000
38 0.4376 0.00000
39 0.5105 0.00000
40 0.6617 0.00000
41 0.7172 0.00000
42 0.7996 0.00000
43 0.8664 0.00000
44 0.9485 0.00000
45 1.0543 0.00000
46 1.1439 0.00000
47 1.2000 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4407 2.00000
2 -20.4001 2.00000
3 -20.1032 2.00000
4 -19.6221 2.00000
5 -13.4825 2.00000
6 -12.9877 2.00000
7 -12.7961 2.00000
8 -12.6917 2.00000
9 -12.1385 2.00000
10 -11.4148 2.00000
11 -11.2458 2.00000
12 -10.7058 2.00000
13 -9.4069 2.00000
14 -9.2754 2.00000
15 -9.0529 2.00000
16 -8.8893 2.00000
17 -8.6702 2.00000
18 -8.4487 2.00000
19 -8.1459 2.00000
20 -8.0441 2.00000
21 -7.7965 2.00000
22 -7.6431 2.00000
23 -7.4116 2.00000
24 -7.3134 2.00000
25 -7.2703 2.00000
26 -7.2131 2.00000
27 -7.1339 2.00000
28 -6.9679 2.00000
29 -6.8023 2.00000
30 -5.7746 2.00001
31 -5.5027 2.01183
32 -5.2480 1.98823
33 -0.5753 -0.00000
34 -0.2132 -0.00000
35 -0.0363 -0.00000
36 0.0753 -0.00000
37 0.1238 -0.00000
38 0.4509 0.00000
39 0.4895 0.00000
40 0.6622 0.00000
41 0.7422 0.00000
42 0.7900 0.00000
43 0.8933 0.00000
44 0.9319 0.00000
45 0.9678 0.00000
46 1.0183 0.00000
47 1.1229 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4407 2.00000
2 -20.4001 2.00000
3 -20.1032 2.00000
4 -19.6221 2.00000
5 -13.4825 2.00000
6 -12.9877 2.00000
7 -12.7960 2.00000
8 -12.6917 2.00000
9 -12.1385 2.00000
10 -11.4149 2.00000
11 -11.2459 2.00000
12 -10.7059 2.00000
13 -9.4069 2.00000
14 -9.2754 2.00000
15 -9.0529 2.00000
16 -8.8892 2.00000
17 -8.6702 2.00000
18 -8.4487 2.00000
19 -8.1459 2.00000
20 -8.0440 2.00000
21 -7.7963 2.00000
22 -7.6431 2.00000
23 -7.4117 2.00000
24 -7.3134 2.00000
25 -7.2704 2.00000
26 -7.2133 2.00000
27 -7.1340 2.00000
28 -6.9681 2.00000
29 -6.8022 2.00000
30 -5.7744 2.00001
31 -5.5025 2.01188
32 -5.2479 1.98808
33 -0.5780 -0.00000
34 -0.2754 -0.00000
35 0.0062 -0.00000
36 0.0908 -0.00000
37 0.1568 -0.00000
38 0.3734 0.00000
39 0.5360 0.00000
40 0.5985 0.00000
41 0.6937 0.00000
42 0.7533 0.00000
43 0.8819 0.00000
44 0.9735 0.00000
45 1.0316 0.00000
46 1.1493 0.00000
47 1.1793 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4406 2.00000
2 -20.4001 2.00000
3 -20.1032 2.00000
4 -19.6220 2.00000
5 -13.4824 2.00000
6 -12.9877 2.00000
7 -12.7959 2.00000
8 -12.6917 2.00000
9 -12.1384 2.00000
10 -11.4147 2.00000
11 -11.2457 2.00000
12 -10.7057 2.00000
13 -9.4068 2.00000
14 -9.2753 2.00000
15 -9.0528 2.00000
16 -8.8892 2.00000
17 -8.6701 2.00000
18 -8.4486 2.00000
19 -8.1457 2.00000
20 -8.0440 2.00000
21 -7.7965 2.00000
22 -7.6431 2.00000
23 -7.4115 2.00000
24 -7.3133 2.00000
25 -7.2703 2.00000
26 -7.2133 2.00000
27 -7.1339 2.00000
28 -6.9680 2.00000
29 -6.8022 2.00000
30 -5.7744 2.00001
31 -5.5024 2.01190
32 -5.2478 1.98767
33 -0.5815 -0.00000
34 -0.2069 -0.00000
35 0.0029 -0.00000
36 0.0989 -0.00000
37 0.2190 -0.00000
38 0.4209 0.00000
39 0.5013 0.00000
40 0.6092 0.00000
41 0.6746 0.00000
42 0.8380 0.00000
43 0.8496 0.00000
44 0.9373 0.00000
45 1.0066 0.00000
46 1.0206 0.00000
47 1.0745 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.531 -3.449 -0.022 0.009 0.008 0.005 -0.005 -0.003
-3.449 1.657 0.030 -0.004 -0.004 -0.004 0.003 0.002
-0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.009 -0.004 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2147.98944 -225.57316 -239.64326 230.35996 -64.17149 11.71439
Hartree 2492.19131 484.35069 446.50866 132.05392 -50.42321 3.40541
E(xc) -230.19772 -230.93028 -230.84381 0.21141 -0.01019 0.11649
Local -5280.10112 -913.44592 -860.22243 -358.49014 115.80555 -9.89937
n-local 108.57831 106.87161 104.65943 1.34410 0.60342 0.26152
augment -20.33177 -20.08918 -20.94214 0.06090 0.19104 -0.27221
Kinetic 773.86040 790.01343 791.75835 -5.34585 -2.01024 -5.40010
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5418678 -3.3335236 -3.2559051 0.1943063 -0.0151273 -0.0738612
in kB -1.8854273 -2.4726370 -2.4150635 0.1441265 -0.0112207 -0.0547865
external PRESSURE = -2.2577093 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.214E+02 -.150E+02 -.346E+02 -.199E+02 0.151E+02 -.834E-01 -.145E+01 -.112E+00 -.144E-01 0.419E-03 0.940E-02
-.316E+02 -.103E+02 -.259E+02 0.305E+02 0.111E+02 0.247E+02 0.102E+01 -.828E+00 0.126E+01 0.143E-01 -.710E-02 -.557E-02
0.602E+02 0.356E+02 0.605E+02 -.534E+02 -.362E+02 -.541E+02 -.689E+01 0.558E+00 -.644E+01 0.107E-01 -.800E-02 0.285E-03
0.106E+02 -.920E+02 -.993E+02 -.112E+02 0.931E+02 0.101E+03 0.562E+00 -.109E+01 -.218E+01 -.237E-03 0.241E-02 -.167E-03
0.987E+02 -.649E+01 0.233E+02 -.101E+03 0.678E+01 -.234E+02 0.237E+01 -.286E+00 0.592E-01 -.116E-02 0.322E-04 0.162E-02
-.263E+02 0.135E+03 -.129E+02 0.268E+02 -.137E+03 0.131E+02 -.504E+00 0.202E+01 -.195E+00 -.177E-02 -.169E-02 0.756E-03
-.541E+02 0.220E+01 0.120E+03 0.541E+02 -.255E+01 -.122E+03 0.183E-01 0.348E+00 0.208E+01 0.107E-02 -.169E-02 -.101E-02
-.861E+02 -.599E+02 -.363E+02 0.880E+02 0.602E+02 0.367E+02 -.184E+01 -.299E+00 -.401E+00 0.101E-02 -.202E-02 -.298E-02
0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.497E+02 0.125E+03 0.524E+00 0.639E+00 -.234E+01 0.111E-02 -.146E-02 0.371E-04
-.114E+03 -.950E+02 0.779E+02 0.149E+03 0.897E+02 -.648E+02 -.353E+02 0.527E+01 -.131E+02 -.114E-01 0.436E-03 0.946E-04
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.184E+01 -.249E+01 -.380E+00 -.181E-03 0.321E-03 0.246E-04
-.205E+02 -.691E+01 -.456E+02 0.224E+02 0.643E+01 0.482E+02 -.187E+01 0.478E+00 -.252E+01 -.429E-04 0.350E-03 0.170E-03
0.182E+02 -.383E+02 0.422E+01 -.190E+02 0.413E+02 -.427E+01 0.800E+00 -.299E+01 0.500E-01 -.400E-03 -.578E-04 0.277E-03
0.183E+02 0.180E+02 -.269E+02 -.198E+02 -.194E+02 0.291E+02 0.157E+01 0.145E+01 -.226E+01 -.358E-03 0.201E-03 -.131E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.805E+00 0.127E+01 0.266E+01 -.646E-03 -.237E-04 0.119E-03
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.547E+00 0.234E+01 -.818E-05 -.392E-03 -.247E-03
0.207E+02 0.409E+02 0.370E+00 -.230E+02 -.429E+02 -.529E+00 0.234E+01 0.200E+01 0.160E+00 -.255E-03 -.965E-04 0.171E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.439E+00 -.265E+01 -.321E-03 -.247E-03 0.253E-03
0.234E+02 -.359E+02 0.961E+02 -.261E+02 0.380E+02 -.104E+03 0.275E+01 -.206E+01 0.749E+01 -.184E-04 0.240E-03 0.117E-03
-.113E+02 -.336E+02 0.358E+02 0.120E+02 0.361E+02 -.374E+02 -.777E+00 -.251E+01 0.159E+01 0.317E-03 -.304E-03 -.916E-04
-.203E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 -.892E-04 0.111E-03 0.248E-03
-.189E+02 -.149E+02 0.282E+02 0.203E+02 0.154E+02 -.309E+02 -.142E+01 -.524E+00 0.262E+01 0.165E-03 -.530E-03 0.641E-06
-.222E+02 0.181E+02 -.279E+02 0.239E+02 -.200E+02 0.296E+02 -.172E+01 0.189E+01 -.173E+01 0.352E-03 -.137E-03 -.598E-03
-.434E+01 -.403E+02 -.224E+02 0.408E+01 0.429E+02 0.239E+02 0.241E+00 -.266E+01 -.147E+01 0.442E-03 0.215E-03 -.420E-03
0.280E+02 -.152E+02 -.259E+02 -.306E+02 0.168E+02 0.264E+02 0.258E+01 -.159E+01 -.462E+00 -.174E-04 0.261E-04 0.152E-04
-.124E+02 0.374E+01 -.446E+02 0.141E+02 -.349E+01 0.471E+02 -.170E+01 -.249E+00 -.249E+01 0.488E-04 -.313E-03 0.960E-04
0.889E+01 0.443E+02 -.134E+02 -.961E+01 -.472E+02 0.131E+02 0.719E+00 0.295E+01 0.363E+00 0.361E-03 -.276E-03 -.278E-03
0.331E+02 0.703E+02 0.387E+02 -.359E+02 -.764E+02 -.415E+02 0.279E+01 0.611E+01 0.277E+01 0.748E-03 -.841E-03 -.127E-03
0.509E+02 -.478E+02 0.127E+01 -.559E+02 0.529E+02 -.271E+00 0.505E+01 -.511E+01 -.998E+00 -.350E-03 0.749E-03 0.144E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.427E+01 0.150E+02 0.711E-13 0.107E-12 0.171E-12 -.309E+02 0.429E+01 -.150E+02 -.972E-03 -.197E-01 0.222E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78770 5.86184 6.26455 0.042130 -0.001823 -0.007139
11.68516 5.60753 6.56413 -0.031445 0.003356 0.005144
9.42079 5.08581 4.96396 -0.055442 0.011861 -0.003981
4.81450 7.24171 6.51771 0.005085 -0.000426 -0.001416
2.06300 5.98745 5.97915 -0.010577 0.001088 -0.002801
4.45053 4.23761 6.33588 0.016463 0.003803 0.003598
11.11061 5.38715 4.92792 0.013666 0.000683 0.000252
13.23047 6.33150 6.91233 -0.012102 0.004692 0.018546
10.73258 4.98519 7.89421 -0.006072 -0.003025 0.002789
5.90964 7.48255 5.28797 0.000780 0.007211 -0.036668
3.92575 8.42748 6.69099 0.011445 -0.004475 -0.001478
5.69225 7.00886 7.69568 0.011679 -0.002953 -0.002740
1.69155 7.43186 5.95533 0.009728 0.006927 -0.000123
1.31830 5.28946 7.06541 0.006432 -0.001364 -0.010441
1.68334 5.36158 4.67575 0.012769 -0.004095 -0.004509
5.38118 3.97128 5.19771 0.004753 -0.008230 0.000966
3.30351 3.28435 6.25416 0.005485 -0.006464 0.001152
5.19108 4.02812 7.61511 0.012746 -0.001233 -0.003054
5.55690 7.72471 4.41553 0.027537 -0.010875 0.030425
11.49273 6.61428 4.16416 -0.007343 -0.000396 -0.000678
11.72432 4.18668 4.28145 -0.018690 -0.002025 0.003315
13.93526 6.57652 5.61410 0.006324 -0.011963 0.005593
14.05863 5.41719 7.74981 -0.012257 0.007674 0.020737
13.10808 7.63549 7.63462 -0.015306 0.007593 -0.005183
9.47857 5.76296 8.12018 -0.010882 -0.008454 -0.003969
11.59081 5.12253 9.11438 -0.014423 0.003720 -0.000367
10.38537 3.54393 7.71535 -0.005760 -0.001545 -0.003370
9.03009 4.23507 4.57130 0.000908 0.024829 -0.001938
8.71380 5.80493 5.09823 0.012370 -0.014092 -0.002663
-----------------------------------------------------------------------------------
total drift: -0.005390 0.001520 -0.004104
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4996171734 eV
energy without entropy= -134.5147955543 energy(sigma->0) = -134.50467663
d Force =-0.2507374E-02[-0.256E-02,-0.245E-02] d Energy =-0.2499649E-02-0.773E-05
d Force = 0.4394610E-01[ 0.403E-01, 0.476E-01] d Ewald = 0.4394974E-01-0.364E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.708E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.9081
eigenvalue spectrum of G is 26.1193 23.1112 23.1112 14.4191 14.4191 12.9506 3.9450 3.9450 3.9233 1.9605
1.9605 0.2381 1.2739 1.2739 0.9702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3128946E-03 (-0.1257981E-02)
number of electron 64.0000021 magnetization
augmentation part 0.4916734 magnetization
free energy = -0.134499307373E+03 energy without entropy= -0.134514483919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2463164E-04 (-0.2856505E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4916004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9533
0.9533
free energy = -0.134499332005E+03 energy without entropy= -0.134514518526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) : 0.1103501E-05 (-0.4229661E-06)
number of electron 64.0000021 magnetization
augmentation part 0.4916004 magnetization
free energy = -0.134499330901E+03 energy without entropy= -0.134514506604E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3325 2 -71.9424 3 -72.2321 4 -93.2284 5 -92.8959
6 -93.0062 7 -92.7681 8 -92.6873 9 -92.6279 10 -80.0739
11 -40.1016 12 -40.0482 13 -40.1497 14 -40.0010 15 -40.0165
16 -40.1273 17 -40.2640 18 -40.1536 19 -44.4067 20 -39.6813
21 -39.7090 22 -39.9945 23 -39.8264 24 -39.8197 25 -39.7397
26 -39.8000 27 -39.7868 28 -42.9371 29 -42.8436
E-fermi : -5.0845 XC(G=0): -1.8781 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4408 2.00000
2 -20.4000 2.00000
3 -20.1030 2.00000
4 -19.6222 2.00000
5 -13.4824 2.00000
6 -12.9877 2.00000
7 -12.7959 2.00000
8 -12.6919 2.00000
9 -12.1383 2.00000
10 -11.4149 2.00000
11 -11.2463 2.00000
12 -10.7059 2.00000
13 -9.4070 2.00000
14 -9.2756 2.00000
15 -9.0528 2.00000
16 -8.8893 2.00000
17 -8.6700 2.00000
18 -8.4488 2.00000
19 -8.1457 2.00000
20 -8.0442 2.00000
21 -7.7963 2.00000
22 -7.6431 2.00000
23 -7.4118 2.00000
24 -7.3130 2.00000
25 -7.2705 2.00000
26 -7.2133 2.00000
27 -7.1334 2.00000
28 -6.9684 2.00000
29 -6.8024 2.00000
30 -5.7744 2.00001
31 -5.5028 2.01175
32 -5.2479 1.98862
33 -0.5712 -0.00000
34 -0.2941 -0.00000
35 -0.0424 -0.00000
36 0.0401 -0.00000
37 0.1334 -0.00000
38 0.4377 0.00000
39 0.5105 0.00000
40 0.6618 0.00000
41 0.7170 0.00000
42 0.7993 0.00000
43 0.8666 0.00000
44 0.9478 0.00000
45 1.0543 0.00000
46 1.1439 0.00000
47 1.1997 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4407 2.00000
2 -20.4000 2.00000
3 -20.1029 2.00000
4 -19.6222 2.00000
5 -13.4824 2.00000
6 -12.9877 2.00000
7 -12.7959 2.00000
8 -12.6919 2.00000
9 -12.1382 2.00000
10 -11.4146 2.00000
11 -11.2461 2.00000
12 -10.7058 2.00000
13 -9.4069 2.00000
14 -9.2754 2.00000
15 -9.0527 2.00000
16 -8.8892 2.00000
17 -8.6699 2.00000
18 -8.4488 2.00000
19 -8.1456 2.00000
20 -8.0442 2.00000
21 -7.7964 2.00000
22 -7.6431 2.00000
23 -7.4116 2.00000
24 -7.3129 2.00000
25 -7.2705 2.00000
26 -7.2131 2.00000
27 -7.1333 2.00000
28 -6.9682 2.00000
29 -6.8024 2.00000
30 -5.7742 2.00001
31 -5.5025 2.01182
32 -5.2477 1.98824
33 -0.5753 -0.00000
34 -0.2134 -0.00000
35 -0.0362 -0.00000
36 0.0750 -0.00000
37 0.1243 -0.00000
38 0.4504 0.00000
39 0.4895 0.00000
40 0.6622 0.00000
41 0.7423 0.00000
42 0.7904 0.00000
43 0.8935 0.00000
44 0.9323 0.00000
45 0.9671 0.00000
46 1.0181 0.00000
47 1.1226 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4407 2.00000
2 -20.4000 2.00000
3 -20.1029 2.00000
4 -19.6222 2.00000
5 -13.4823 2.00000
6 -12.9877 2.00000
7 -12.7959 2.00000
8 -12.6919 2.00000
9 -12.1382 2.00000
10 -11.4147 2.00000
11 -11.2461 2.00000
12 -10.7058 2.00000
13 -9.4069 2.00000
14 -9.2755 2.00000
15 -9.0527 2.00000
16 -8.8892 2.00000
17 -8.6699 2.00000
18 -8.4488 2.00000
19 -8.1457 2.00000
20 -8.0442 2.00000
21 -7.7962 2.00000
22 -7.6431 2.00000
23 -7.4117 2.00000
24 -7.3130 2.00000
25 -7.2706 2.00000
26 -7.2133 2.00000
27 -7.1334 2.00000
28 -6.9683 2.00000
29 -6.8023 2.00000
30 -5.7740 2.00001
31 -5.5023 2.01187
32 -5.2477 1.98809
33 -0.5780 -0.00000
34 -0.2756 -0.00000
35 0.0063 -0.00000
36 0.0908 -0.00000
37 0.1570 -0.00000
38 0.3727 0.00000
39 0.5364 0.00000
40 0.5986 0.00000
41 0.6940 0.00000
42 0.7533 0.00000
43 0.8822 0.00000
44 0.9740 0.00000
45 1.0312 0.00000
46 1.1493 0.00000
47 1.1790 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4406 2.00000
2 -20.4000 2.00000
3 -20.1029 2.00000
4 -19.6221 2.00000
5 -13.4823 2.00000
6 -12.9877 2.00000
7 -12.7958 2.00000
8 -12.6919 2.00000
9 -12.1381 2.00000
10 -11.4145 2.00000
11 -11.2460 2.00000
12 -10.7056 2.00000
13 -9.4069 2.00000
14 -9.2754 2.00000
15 -9.0527 2.00000
16 -8.8891 2.00000
17 -8.6698 2.00000
18 -8.4487 2.00000
19 -8.1455 2.00000
20 -8.0441 2.00000
21 -7.7964 2.00000
22 -7.6431 2.00000
23 -7.4115 2.00000
24 -7.3129 2.00000
25 -7.2705 2.00000
26 -7.2133 2.00000
27 -7.1333 2.00000
28 -6.9682 2.00000
29 -6.8023 2.00000
30 -5.7740 2.00001
31 -5.5022 2.01189
32 -5.2475 1.98768
33 -0.5815 -0.00000
34 -0.2070 -0.00000
35 0.0030 -0.00000
36 0.0986 -0.00000
37 0.2192 -0.00000
38 0.4203 0.00000
39 0.5009 0.00000
40 0.6097 0.00000
41 0.6749 0.00000
42 0.8369 0.00000
43 0.8498 0.00000
44 0.9379 0.00000
45 1.0064 0.00000
46 1.0202 0.00000
47 1.0749 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
13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.529 -3.448 -0.022 0.008 0.008 0.005 -0.004 -0.003
-3.448 1.656 0.030 -0.003 -0.004 -0.004 0.003 0.002
-0.022 0.030 2.363 0.013 0.024 -0.433 -0.008 -0.006
0.008 -0.003 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2148.08259 -225.60317 -239.71565 230.45449 -64.19400 11.64215
Hartree 2492.27654 484.29910 446.45222 132.14470 -50.42205 3.35464
E(xc) -230.19876 -230.93075 -230.84482 0.21141 -0.01045 0.11623
Local -5280.28778 -913.35258 -860.10228 -358.67812 115.81811 -9.78242
n-local 108.57778 106.86756 104.65952 1.34432 0.60098 0.26346
augment -20.33201 -20.09009 -20.94249 0.06108 0.19141 -0.27237
Kinetic 773.86557 790.00692 791.76422 -5.34689 -1.99769 -5.39537
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5467852 -3.3337357 -3.2599970 0.1909966 -0.0136972 -0.0736692
in kB -1.8890747 -2.4727943 -2.4180987 0.1416715 -0.0101599 -0.0546441
external PRESSURE = -2.2599893 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.213E+02 -.151E+02 -.346E+02 -.199E+02 0.152E+02 -.829E-01 -.145E+01 -.119E+00 0.138E-01 -.159E-03 -.678E-02
-.315E+02 -.102E+02 -.259E+02 0.305E+02 0.111E+02 0.247E+02 0.102E+01 -.820E+00 0.126E+01 -.134E-01 0.409E-02 0.204E-02
0.602E+02 0.356E+02 0.605E+02 -.534E+02 -.362E+02 -.541E+02 -.689E+01 0.554E+00 -.644E+01 -.822E-02 0.645E-02 0.130E-03
0.106E+02 -.920E+02 -.993E+02 -.111E+02 0.931E+02 0.101E+03 0.563E+00 -.109E+01 -.219E+01 0.370E-02 -.153E-03 -.156E-02
0.987E+02 -.649E+01 0.233E+02 -.101E+03 0.678E+01 -.234E+02 0.236E+01 -.284E+00 0.584E-01 0.137E-02 0.382E-03 -.219E-02
-.263E+02 0.135E+03 -.129E+02 0.268E+02 -.137E+03 0.131E+02 -.504E+00 0.202E+01 -.195E+00 0.320E-02 -.369E-03 -.978E-03
-.540E+02 0.219E+01 0.120E+03 0.540E+02 -.254E+01 -.122E+03 0.162E-01 0.348E+00 0.208E+01 -.365E-02 0.775E-03 0.555E-04
-.861E+02 -.599E+02 -.363E+02 0.879E+02 0.602E+02 0.367E+02 -.184E+01 -.298E+00 -.400E+00 -.255E-02 0.160E-02 0.151E-02
0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.497E+02 0.125E+03 0.525E+00 0.638E+00 -.234E+01 -.294E-02 0.426E-03 -.896E-03
-.114E+03 -.950E+02 0.779E+02 0.149E+03 0.897E+02 -.648E+02 -.353E+02 0.528E+01 -.131E+02 0.186E-01 0.154E-02 -.640E-03
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.184E+01 -.249E+01 -.379E+00 0.103E-02 0.202E-03 -.385E-03
-.205E+02 -.691E+01 -.456E+02 0.224E+02 0.643E+01 0.482E+02 -.187E+01 0.478E+00 -.252E+01 0.116E-02 -.997E-04 -.560E-03
0.182E+02 -.383E+02 0.423E+01 -.190E+02 0.413E+02 -.428E+01 0.800E+00 -.299E+01 0.504E-01 0.805E-03 0.455E-03 -.416E-03
0.183E+02 0.180E+02 -.269E+02 -.198E+02 -.194E+02 0.291E+02 0.157E+01 0.145E+01 -.226E+01 0.661E-03 -.353E-03 -.944E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.805E+00 0.127E+01 0.266E+01 0.897E-03 -.265E-04 -.737E-03
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.546E+00 0.234E+01 0.792E-03 -.560E-03 0.414E-04
0.207E+02 0.409E+02 0.376E+00 -.230E+02 -.429E+02 -.536E+00 0.234E+01 0.200E+01 0.160E+00 0.700E-03 -.344E-03 -.766E-04
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.231E+02 0.386E+02 -.153E+01 0.439E+00 -.265E+01 0.109E-02 -.150E-04 -.378E-03
0.234E+02 -.359E+02 0.961E+02 -.261E+02 0.380E+02 -.104E+03 0.275E+01 -.207E+01 0.749E+01 0.160E-02 -.847E-04 0.595E-03
-.112E+02 -.336E+02 0.358E+02 0.120E+02 0.361E+02 -.374E+02 -.777E+00 -.251E+01 0.159E+01 -.857E-03 0.296E-04 -.124E-03
-.203E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 -.108E-02 -.231E-03 0.184E-03
-.188E+02 -.149E+02 0.283E+02 0.203E+02 0.155E+02 -.309E+02 -.141E+01 -.525E+00 0.262E+01 -.289E-03 -.314E-03 0.338E-03
-.222E+02 0.181E+02 -.279E+02 0.239E+02 -.200E+02 0.296E+02 -.172E+01 0.189E+01 -.173E+01 -.137E-02 0.248E-03 0.156E-02
-.434E+01 -.403E+02 -.225E+02 0.408E+01 0.429E+02 0.239E+02 0.241E+00 -.266E+01 -.147E+01 -.127E-02 0.593E-03 0.209E-04
0.280E+02 -.152E+02 -.259E+02 -.306E+02 0.168E+02 0.264E+02 0.258E+01 -.159E+01 -.461E+00 -.971E-03 -.535E-03 -.267E-03
-.124E+02 0.374E+01 -.446E+02 0.141E+02 -.349E+01 0.471E+02 -.170E+01 -.249E+00 -.249E+01 -.872E-03 0.164E-03 0.239E-04
0.890E+01 0.443E+02 -.134E+02 -.962E+01 -.472E+02 0.131E+02 0.720E+00 0.295E+01 0.363E+00 -.720E-03 -.275E-04 -.284E-03
0.331E+02 0.703E+02 0.387E+02 -.359E+02 -.764E+02 -.415E+02 0.279E+01 0.612E+01 0.277E+01 -.942E-03 0.103E-02 0.107E-03
0.509E+02 -.478E+02 0.127E+01 -.559E+02 0.529E+02 -.277E+00 0.505E+01 -.511E+01 -.997E+00 -.723E-04 -.240E-03 -.704E-04
-----------------------------------------------------------------------------------------------
0.308E+02 -.432E+01 0.150E+02 -.426E-13 0.711E-14 0.200E-13 -.309E+02 0.431E+01 -.150E+02 0.102E-01 0.145E-01 -.984E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78704 5.86187 6.26491 0.042706 -0.000818 -0.007576
11.68579 5.60730 6.56401 -0.030831 0.003564 0.004045
9.42125 5.08550 4.96401 -0.049991 0.011957 -0.003469
4.81387 7.24178 6.51790 0.006461 -0.001270 -0.002915
2.06245 5.98744 5.97934 -0.010841 0.002050 -0.000885
4.45002 4.23771 6.33600 0.017029 0.003207 0.002821
11.11107 5.38704 4.92784 0.010974 0.001079 0.000943
13.23105 6.33145 6.91181 -0.013149 0.003826 0.020762
10.73321 4.98529 7.89422 -0.008382 -0.004085 0.002813
5.90895 7.48250 5.28805 0.007927 0.008430 -0.033856
3.92516 8.42756 6.69110 0.010503 -0.004260 -0.001315
5.69162 7.00895 7.69586 0.011283 -0.002819 -0.002742
1.69094 7.43184 5.95541 0.009225 0.006575 0.000017
1.31787 5.28953 7.06571 0.005716 -0.001394 -0.010720
1.68273 5.36154 4.67598 0.012186 -0.004273 -0.004549
5.38076 3.97178 5.19779 0.004151 -0.008434 0.001027
3.30309 3.28435 6.25406 0.005246 -0.006196 0.000944
5.19047 4.02806 7.61524 0.012307 -0.001385 -0.002878
5.55622 7.72485 4.41564 0.027323 -0.010970 0.030373
11.49295 6.61438 4.16427 -0.007653 -0.000852 -0.000998
11.72495 4.18677 4.28123 -0.018718 -0.002275 0.002955
13.93522 6.57713 5.61338 0.006197 -0.012223 0.005334
14.05964 5.41686 7.74863 -0.012634 0.008264 0.019447
13.10885 7.63508 7.63477 -0.015459 0.007732 -0.005620
9.47937 5.76336 8.12012 -0.010779 -0.008360 -0.003925
11.59143 5.12239 9.11440 -0.014115 0.003961 -0.000640
10.38562 3.54407 7.71547 -0.005616 -0.001149 -0.003477
9.03061 4.23464 4.57171 -0.000649 0.022138 -0.003555
8.71429 5.80462 5.09817 0.009582 -0.012019 -0.002361
-----------------------------------------------------------------------------------
total drift: 0.003392 0.002174 0.000157
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4993309010 eV
energy without entropy= -134.5145066037 energy(sigma->0) = -134.50438947
d Force =-0.2833525E-03[-0.287E-03,-0.280E-03] d Energy =-0.2862724E-03 0.292E-05
d Force = 0.9249972E-02[ 0.920E-02, 0.930E-02] d Ewald = 0.9249904E-02 0.671E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.663E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.1615
eigenvalue spectrum of G is 34.0417 26.3358 26.3358 15.1118 6.3785 6.3785 5.2539 5.2539 4.5563 2.1850
2.1850 1.0569 1.0569 1.0917 0.2003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5093067E-04 (-0.4792648E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4916352 magnetization
free energy = -0.134499382935E+03 energy without entropy= -0.134514534674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1889919E-05 (-0.1434988E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4916352 magnetization
free energy = -0.134499384825E+03 energy without entropy= -0.134514537617E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3317 2 -71.9420 3 -72.2334 4 -93.2285 5 -92.8953
6 -93.0061 7 -92.7681 8 -92.6869 9 -92.6281 10 -80.0759
11 -40.1004 12 -40.0489 13 -40.1488 14 -39.9995 15 -40.0162
16 -40.1282 17 -40.2632 18 -40.1541 19 -44.4070 20 -39.6810
21 -39.7081 22 -39.9928 23 -39.8259 24 -39.8201 25 -39.7410
26 -39.7993 27 -39.7875 28 -42.9377 29 -42.8460
E-fermi : -5.0845 XC(G=0): -1.8783 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4417 2.00000
2 -20.4008 2.00000
3 -20.1022 2.00000
4 -19.6221 2.00000
5 -13.4827 2.00000
6 -12.9874 2.00000
7 -12.7960 2.00000
8 -12.6918 2.00000
9 -12.1383 2.00000
10 -11.4156 2.00000
11 -11.2464 2.00000
12 -10.7059 2.00000
13 -9.4072 2.00000
14 -9.2753 2.00000
15 -9.0526 2.00000
16 -8.8892 2.00000
17 -8.6702 2.00000
18 -8.4487 2.00000
19 -8.1460 2.00000
20 -8.0441 2.00000
21 -7.7962 2.00000
22 -7.6430 2.00000
23 -7.4116 2.00000
24 -7.3130 2.00000
25 -7.2705 2.00000
26 -7.2132 2.00000
27 -7.1335 2.00000
28 -6.9682 2.00000
29 -6.8027 2.00000
30 -5.7741 2.00001
31 -5.5033 2.01166
32 -5.2480 1.98871
33 -0.5711 -0.00000
34 -0.2943 -0.00000
35 -0.0423 -0.00000
36 0.0408 -0.00000
37 0.1337 -0.00000
38 0.4377 0.00000
39 0.5107 0.00000
40 0.6617 0.00000
41 0.7169 0.00000
42 0.7994 0.00000
43 0.8666 0.00000
44 0.9470 0.00000
45 1.0547 0.00000
46 1.1439 0.00000
47 1.1996 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4416 2.00000
2 -20.4007 2.00000
3 -20.1022 2.00000
4 -19.6221 2.00000
5 -13.4826 2.00000
6 -12.9874 2.00000
7 -12.7960 2.00000
8 -12.6918 2.00000
9 -12.1382 2.00000
10 -11.4154 2.00000
11 -11.2463 2.00000
12 -10.7057 2.00000
13 -9.4071 2.00000
14 -9.2752 2.00000
15 -9.0526 2.00000
16 -8.8892 2.00000
17 -8.6701 2.00000
18 -8.4486 2.00000
19 -8.1459 2.00000
20 -8.0441 2.00000
21 -7.7963 2.00000
22 -7.6430 2.00000
23 -7.4114 2.00000
24 -7.3130 2.00000
25 -7.2705 2.00000
26 -7.2131 2.00000
27 -7.1333 2.00000
28 -6.9680 2.00000
29 -6.8027 2.00000
30 -5.7739 2.00001
31 -5.5030 2.01173
32 -5.2478 1.98833
33 -0.5752 -0.00000
34 -0.2135 -0.00000
35 -0.0363 -0.00000
36 0.0750 -0.00000
37 0.1249 -0.00000
38 0.4503 0.00000
39 0.4895 0.00000
40 0.6624 0.00000
41 0.7424 0.00000
42 0.7911 0.00000
43 0.8935 0.00000
44 0.9328 0.00000
45 0.9668 0.00000
46 1.0180 0.00000
47 1.1225 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4416 2.00000
2 -20.4007 2.00000
3 -20.1022 2.00000
4 -19.6221 2.00000
5 -13.4826 2.00000
6 -12.9874 2.00000
7 -12.7960 2.00000
8 -12.6918 2.00000
9 -12.1382 2.00000
10 -11.4155 2.00000
11 -11.2463 2.00000
12 -10.7058 2.00000
13 -9.4071 2.00000
14 -9.2753 2.00000
15 -9.0526 2.00000
16 -8.8891 2.00000
17 -8.6701 2.00000
18 -8.4487 2.00000
19 -8.1459 2.00000
20 -8.0441 2.00000
21 -7.7961 2.00000
22 -7.6430 2.00000
23 -7.4115 2.00000
24 -7.3130 2.00000
25 -7.2706 2.00000
26 -7.2132 2.00000
27 -7.1334 2.00000
28 -6.9682 2.00000
29 -6.8026 2.00000
30 -5.7736 2.00001
31 -5.5027 2.01178
32 -5.2478 1.98818
33 -0.5780 -0.00000
34 -0.2756 -0.00000
35 0.0063 -0.00000
36 0.0910 -0.00000
37 0.1576 -0.00000
38 0.3716 0.00000
39 0.5371 0.00000
40 0.5988 0.00000
41 0.6943 0.00000
42 0.7535 0.00000
43 0.8824 0.00000
44 0.9747 0.00000
45 1.0309 0.00000
46 1.1493 0.00000
47 1.1785 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4415 2.00000
2 -20.4007 2.00000
3 -20.1022 2.00000
4 -19.6221 2.00000
5 -13.4825 2.00000
6 -12.9873 2.00000
7 -12.7959 2.00000
8 -12.6918 2.00000
9 -12.1382 2.00000
10 -11.4152 2.00000
11 -11.2462 2.00000
12 -10.7056 2.00000
13 -9.4070 2.00000
14 -9.2751 2.00000
15 -9.0525 2.00000
16 -8.8890 2.00000
17 -8.6700 2.00000
18 -8.4486 2.00000
19 -8.1457 2.00000
20 -8.0440 2.00000
21 -7.7963 2.00000
22 -7.6430 2.00000
23 -7.4114 2.00000
24 -7.3129 2.00000
25 -7.2705 2.00000
26 -7.2132 2.00000
27 -7.1333 2.00000
28 -6.9681 2.00000
29 -6.8026 2.00000
30 -5.7736 2.00001
31 -5.5026 2.01180
32 -5.2476 1.98777
33 -0.5814 -0.00000
34 -0.2070 -0.00000
35 0.0031 -0.00000
36 0.0987 -0.00000
37 0.2196 -0.00000
38 0.4192 0.00000
39 0.5009 0.00000
40 0.6105 0.00000
41 0.6751 0.00000
42 0.8359 0.00000
43 0.8502 0.00000
44 0.9388 0.00000
45 1.0066 0.00000
46 1.0200 0.00000
47 1.0752 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
13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.855
0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.002 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.008 0.009 0.005 -0.004 -0.003
-3.448 1.656 0.031 -0.003 -0.004 -0.004 0.003 0.002
-0.022 0.031 2.363 0.013 0.024 -0.433 -0.008 -0.006
0.008 -0.003 0.013 2.060 0.054 -0.008 -0.244 -0.034
0.009 -0.004 0.024 0.054 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2148.10189 -225.62498 -239.71755 230.41390 -64.19184 11.65225
Hartree 2492.29080 484.30298 446.44702 132.11589 -50.42573 3.36101
E(xc) -230.19796 -230.93059 -230.84445 0.21141 -0.01036 0.11628
Local -5280.31265 -913.33581 -860.08913 -358.60847 115.82223 -9.79604
n-local 108.57371 106.86566 104.65897 1.34343 0.60127 0.26343
augment -20.33107 -20.08888 -20.94179 0.06104 0.19141 -0.27236
Kinetic 773.86533 790.01607 791.76871 -5.34461 -2.00018 -5.39560
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5406443 -3.3262591 -3.2489240 0.1925850 -0.0131920 -0.0710394
in kB -1.8845197 -2.4672486 -2.4098854 0.1428497 -0.0097852 -0.0526934
external PRESSURE = -2.2538846 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.213E+02 -.151E+02 -.346E+02 -.199E+02 0.152E+02 -.801E-01 -.145E+01 -.117E+00 -.614E-02 0.185E-02 0.368E-02
-.315E+02 -.102E+02 -.259E+02 0.305E+02 0.111E+02 0.247E+02 0.102E+01 -.822E+00 0.126E+01 0.590E-02 -.163E-02 -.971E-03
0.602E+02 0.356E+02 0.605E+02 -.534E+02 -.362E+02 -.541E+02 -.689E+01 0.554E+00 -.644E+01 0.562E-02 -.432E-02 0.310E-03
0.106E+02 -.920E+02 -.993E+02 -.111E+02 0.931E+02 0.101E+03 0.563E+00 -.109E+01 -.219E+01 -.220E-02 0.153E-03 0.975E-03
0.987E+02 -.649E+01 0.233E+02 -.101E+03 0.677E+01 -.234E+02 0.237E+01 -.285E+00 0.611E-01 0.417E-03 -.146E-03 0.116E-02
-.263E+02 0.135E+03 -.129E+02 0.268E+02 -.137E+03 0.131E+02 -.503E+00 0.202E+01 -.196E+00 -.132E-02 0.577E-04 0.426E-03
-.540E+02 0.219E+01 0.120E+03 0.540E+02 -.254E+01 -.122E+03 0.134E-01 0.347E+00 0.208E+01 0.964E-03 -.717E-03 0.124E-03
-.861E+02 -.599E+02 -.363E+02 0.879E+02 0.602E+02 0.367E+02 -.185E+01 -.300E+00 -.398E+00 -.266E-03 -.117E-02 -.810E-03
0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.497E+02 0.125E+03 0.523E+00 0.639E+00 -.234E+01 0.124E-02 -.152E-03 -.276E-03
-.114E+03 -.950E+02 0.779E+02 0.149E+03 0.897E+02 -.648E+02 -.353E+02 0.528E+01 -.131E+02 -.934E-02 0.262E-03 -.187E-02
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.184E+01 -.249E+01 -.379E+00 -.367E-03 -.573E-04 0.188E-03
-.205E+02 -.691E+01 -.456E+02 0.224E+02 0.643E+01 0.482E+02 -.187E+01 0.478E+00 -.252E+01 -.475E-03 0.133E-03 0.295E-03
0.182E+02 -.383E+02 0.423E+01 -.190E+02 0.413E+02 -.428E+01 0.800E+00 -.299E+01 0.503E-01 -.154E-03 0.186E-04 0.139E-03
0.183E+02 0.180E+02 -.269E+02 -.198E+02 -.194E+02 0.291E+02 0.157E+01 0.145E+01 -.226E+01 0.270E-03 -.469E-05 0.316E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.805E+00 0.127E+01 0.266E+01 -.344E-03 -.475E-04 0.978E-04
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.546E+00 0.234E+01 -.211E-03 0.780E-04 -.941E-04
0.207E+02 0.409E+02 0.376E+00 -.230E+02 -.429E+02 -.536E+00 0.234E+01 0.200E+01 0.160E+00 -.322E-03 0.759E-04 0.111E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.439E+00 -.265E+01 -.418E-03 -.781E-04 0.192E-03
0.234E+02 -.359E+02 0.961E+02 -.261E+02 0.380E+02 -.104E+03 0.275E+01 -.207E+01 0.749E+01 -.824E-03 0.321E-03 -.895E-03
-.112E+02 -.336E+02 0.358E+02 0.120E+02 0.361E+02 -.374E+02 -.777E+00 -.251E+01 0.159E+01 0.292E-03 -.295E-04 -.169E-06
-.203E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 0.215E-03 0.128E-04 -.424E-04
-.188E+02 -.149E+02 0.283E+02 0.203E+02 0.154E+02 -.309E+02 -.142E+01 -.525E+00 0.262E+01 -.863E-04 -.686E-05 -.201E-03
-.222E+02 0.181E+02 -.279E+02 0.239E+02 -.200E+02 0.296E+02 -.172E+01 0.189E+01 -.173E+01 -.169E-03 -.274E-03 -.443E-03
-.434E+01 -.403E+02 -.225E+02 0.408E+01 0.429E+02 0.239E+02 0.241E+00 -.266E+01 -.147E+01 0.315E-03 -.347E-04 -.622E-04
0.280E+02 -.152E+02 -.259E+02 -.306E+02 0.168E+02 0.264E+02 0.258E+01 -.159E+01 -.462E+00 0.414E-03 0.229E-03 -.429E-04
-.124E+02 0.374E+01 -.446E+02 0.141E+02 -.349E+01 0.471E+02 -.170E+01 -.249E+00 -.249E+01 0.403E-03 -.941E-04 -.992E-04
0.890E+01 0.443E+02 -.134E+02 -.962E+01 -.472E+02 0.131E+02 0.720E+00 0.295E+01 0.363E+00 0.363E-03 -.694E-04 -.389E-04
0.331E+02 0.703E+02 0.387E+02 -.359E+02 -.764E+02 -.415E+02 0.279E+01 0.612E+01 0.277E+01 0.474E-03 -.656E-03 -.398E-04
0.509E+02 -.478E+02 0.127E+01 -.559E+02 0.529E+02 -.279E+00 0.505E+01 -.511E+01 -.997E+00 0.273E-04 0.248E-03 0.107E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.429E+01 0.150E+02 -.355E-13 0.426E-13 0.921E-13 -.309E+02 0.430E+01 -.150E+02 -.573E-02 -.606E-02 0.196E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78713 5.86183 6.26486 0.044996 -0.000121 -0.007981
11.68572 5.60730 6.56403 -0.032141 0.004056 0.005436
9.42114 5.08559 4.96401 -0.051260 0.014147 -0.002815
4.81397 7.24176 6.51787 0.004994 -0.002017 -0.002966
2.06248 5.98741 5.97934 -0.011020 0.002458 -0.000605
4.45013 4.23768 6.33599 0.016052 0.003810 0.002555
11.11100 5.38707 4.92790 0.011526 0.001099 -0.000234
13.23102 6.33143 6.91190 -0.013256 0.003903 0.020476
10.73308 4.98526 7.89421 -0.007371 -0.003761 0.002472
5.90907 7.48251 5.28805 0.008686 0.008320 -0.033845
3.92531 8.42758 6.69102 0.010758 -0.004456 -0.001400
5.69177 7.00893 7.69578 0.011534 -0.003002 -0.002556
1.69104 7.43183 5.95540 0.009318 0.006527 -0.000159
1.31772 5.28957 7.06565 0.006168 -0.001561 -0.010865
1.68286 5.36155 4.67596 0.012064 -0.004531 -0.005031
5.38085 3.97169 5.19778 0.004315 -0.008533 0.001018
3.30318 3.28433 6.25405 0.005500 -0.006427 0.001053
5.19062 4.02809 7.61520 0.012645 -0.001510 -0.002642
5.55636 7.72483 4.41565 0.027351 -0.010959 0.030601
11.49289 6.61435 4.16426 -0.007836 -0.000855 -0.000850
11.72484 4.18676 4.28130 -0.019121 -0.002258 0.002991
13.93525 6.57703 5.61351 0.006185 -0.012185 0.005274
14.05971 5.41700 7.74881 -0.013141 0.008103 0.019833
13.10870 7.63511 7.63474 -0.015644 0.007827 -0.005494
9.47918 5.76324 8.12014 -0.010981 -0.008343 -0.004084
11.59126 5.12241 9.11441 -0.014316 0.003795 -0.000436
10.38554 3.54406 7.71542 -0.005855 -0.001441 -0.003501
9.03057 4.23477 4.57164 -0.001177 0.020942 -0.003681
8.71412 5.80466 5.09814 0.011028 -0.013027 -0.002564
-----------------------------------------------------------------------------------
total drift: 0.004193 0.003624 -0.000467
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4993848251 eV
energy without entropy= -134.5145376172 energy(sigma->0) = -134.50443576
d Force = 0.5067268E-04[ 0.507E-04, 0.506E-04] d Energy = 0.5392409E-04-0.325E-05
d Force = 0.4400186E-02[ 0.440E-02, 0.440E-02] d Ewald = 0.4400217E-02-0.305E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.690E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.6135
eigenvalue spectrum of G is 32.7054 25.6050 25.6050 10.1321 10.1321 7.3200 5.3588 5.3588 2.1645 2.1645
0.6906 0.2930 0.0691 0.5900 1.0143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1786153E-03 (-0.6824914E-03)
number of electron 64.0000020 magnetization
augmentation part 0.4916294 magnetization
free energy = -0.134499561551E+03 energy without entropy= -0.134514713713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1012632E-04 (-0.1333717E-04)
number of electron 64.0000020 magnetization
augmentation part 0.4916635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
0.9815
free energy = -0.134499571677E+03 energy without entropy= -0.134514730133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8254601E-06 (-0.2858804E-06)
number of electron 64.0000020 magnetization
augmentation part 0.4916635 magnetization
free energy = -0.134499570851E+03 energy without entropy= -0.134514739755E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3316 2 -71.9423 3 -72.2325 4 -93.2291 5 -92.8947
6 -93.0057 7 -92.7676 8 -92.6872 9 -92.6283 10 -80.0756
11 -40.1005 12 -40.0508 13 -40.1486 14 -39.9981 15 -40.0154
16 -40.1283 17 -40.2621 18 -40.1547 19 -44.4075 20 -39.6804
21 -39.7072 22 -39.9913 23 -39.8263 24 -39.8217 25 -39.7418
26 -39.7988 27 -39.7886 28 -42.9419 29 -42.8437
E-fermi : -5.0846 XC(G=0): -1.8791 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4418 2.00000
2 -20.4009 2.00000
3 -20.1020 2.00000
4 -19.6221 2.00000
5 -13.4831 2.00000
6 -12.9872 2.00000
7 -12.7963 2.00000
8 -12.6915 2.00000
9 -12.1379 2.00000
10 -11.4154 2.00000
11 -11.2475 2.00000
12 -10.7062 2.00000
13 -9.4068 2.00000
14 -9.2747 2.00000
15 -9.0529 2.00000
16 -8.8892 2.00000
17 -8.6700 2.00000
18 -8.4487 2.00000
19 -8.1463 2.00000
20 -8.0436 2.00000
21 -7.7959 2.00000
22 -7.6425 2.00000
23 -7.4115 2.00000
24 -7.3137 2.00000
25 -7.2703 2.00000
26 -7.2135 2.00000
27 -7.1340 2.00000
28 -6.9680 2.00000
29 -6.8030 2.00000
30 -5.7736 2.00001
31 -5.5031 2.01173
32 -5.2480 1.98865
33 -0.5713 -0.00000
34 -0.2945 -0.00000
35 -0.0426 -0.00000
36 0.0412 -0.00000
37 0.1342 -0.00000
38 0.4375 0.00000
39 0.5108 0.00000
40 0.6611 0.00000
41 0.7165 0.00000
42 0.7997 0.00000
43 0.8664 0.00000
44 0.9454 0.00000
45 1.0549 0.00000
46 1.1437 0.00000
47 1.1994 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4417 2.00000
2 -20.4008 2.00000
3 -20.1019 2.00000
4 -19.6221 2.00000
5 -13.4830 2.00000
6 -12.9872 2.00000
7 -12.7962 2.00000
8 -12.6914 2.00000
9 -12.1378 2.00000
10 -11.4151 2.00000
11 -11.2474 2.00000
12 -10.7060 2.00000
13 -9.4067 2.00000
14 -9.2746 2.00000
15 -9.0529 2.00000
16 -8.8891 2.00000
17 -8.6699 2.00000
18 -8.4486 2.00000
19 -8.1462 2.00000
20 -8.0436 2.00000
21 -7.7960 2.00000
22 -7.6426 2.00000
23 -7.4113 2.00000
24 -7.3136 2.00000
25 -7.2702 2.00000
26 -7.2134 2.00000
27 -7.1338 2.00000
28 -6.9678 2.00000
29 -6.8030 2.00000
30 -5.7734 2.00001
31 -5.5028 2.01179
32 -5.2479 1.98826
33 -0.5753 -0.00000
34 -0.2135 -0.00000
35 -0.0368 -0.00000
36 0.0751 -0.00000
37 0.1255 -0.00000
38 0.4497 0.00000
39 0.4893 0.00000
40 0.6621 0.00000
41 0.7421 0.00000
42 0.7919 0.00000
43 0.8934 0.00000
44 0.9333 0.00000
45 0.9665 0.00000
46 1.0178 0.00000
47 1.1217 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4417 2.00000
2 -20.4008 2.00000
3 -20.1019 2.00000
4 -19.6221 2.00000
5 -13.4829 2.00000
6 -12.9872 2.00000
7 -12.7962 2.00000
8 -12.6914 2.00000
9 -12.1378 2.00000
10 -11.4152 2.00000
11 -11.2474 2.00000
12 -10.7061 2.00000
13 -9.4067 2.00000
14 -9.2746 2.00000
15 -9.0529 2.00000
16 -8.8891 2.00000
17 -8.6699 2.00000
18 -8.4486 2.00000
19 -8.1462 2.00000
20 -8.0435 2.00000
21 -7.7958 2.00000
22 -7.6425 2.00000
23 -7.4114 2.00000
24 -7.3137 2.00000
25 -7.2703 2.00000
26 -7.2136 2.00000
27 -7.1339 2.00000
28 -6.9679 2.00000
29 -6.8029 2.00000
30 -5.7731 2.00001
31 -5.5025 2.01184
32 -5.2478 1.98811
33 -0.5782 -0.00000
34 -0.2756 -0.00000
35 0.0061 -0.00000
36 0.0910 -0.00000
37 0.1584 -0.00000
38 0.3701 0.00000
39 0.5377 0.00000
40 0.5989 0.00000
41 0.6944 0.00000
42 0.7536 0.00000
43 0.8822 0.00000
44 0.9752 0.00000
45 1.0297 0.00000
46 1.1494 0.00000
47 1.1776 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4416 2.00000
2 -20.4008 2.00000
3 -20.1019 2.00000
4 -19.6221 2.00000
5 -13.4829 2.00000
6 -12.9871 2.00000
7 -12.7961 2.00000
8 -12.6914 2.00000
9 -12.1377 2.00000
10 -11.4150 2.00000
11 -11.2473 2.00000
12 -10.7059 2.00000
13 -9.4066 2.00000
14 -9.2745 2.00000
15 -9.0528 2.00000
16 -8.8890 2.00000
17 -8.6698 2.00000
18 -8.4486 2.00000
19 -8.1460 2.00000
20 -8.0435 2.00000
21 -7.7960 2.00000
22 -7.6425 2.00000
23 -7.4112 2.00000
24 -7.3136 2.00000
25 -7.2702 2.00000
26 -7.2135 2.00000
27 -7.1338 2.00000
28 -6.9679 2.00000
29 -6.8029 2.00000
30 -5.7732 2.00001
31 -5.5024 2.01186
32 -5.2477 1.98771
33 -0.5816 -0.00000
34 -0.2070 -0.00000
35 0.0029 -0.00000
36 0.0991 -0.00000
37 0.2199 -0.00000
38 0.4177 0.00000
39 0.5006 0.00000
40 0.6111 0.00000
41 0.6751 0.00000
42 0.8343 0.00000
43 0.8506 0.00000
44 0.9393 0.00000
45 1.0068 0.00000
46 1.0195 0.00000
47 1.0749 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
13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.855
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.529 -3.448 -0.022 0.009 0.007 0.005 -0.005 -0.003
-3.448 1.656 0.030 -0.004 -0.003 -0.004 0.003 0.002
-0.022 0.030 2.363 0.013 0.024 -0.433 -0.008 -0.006
0.009 -0.004 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.007 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2147.77564 -225.51563 -239.48593 230.35884 -64.13174 11.78116
Hartree 2492.11239 484.38142 446.56555 132.08112 -50.40310 3.41764
E(xc) -230.19910 -230.93119 -230.84533 0.21198 -0.01012 0.11622
Local -5279.82068 -913.52072 -860.42819 -358.51318 115.75207 -9.97411
n-local 108.56329 106.86590 104.66702 1.33337 0.60235 0.26906
augment -20.33054 -20.08924 -20.94276 0.06146 0.19101 -0.27267
Kinetic 773.89304 790.01280 791.75502 -5.34375 -2.00993 -5.40341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5366587 -3.3273714 -3.2453314 0.1898424 -0.0094633 -0.0661052
in kB -1.8815634 -2.4680736 -2.4072206 0.1408154 -0.0070194 -0.0490334
external PRESSURE = -2.2522859 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.213E+02 -.150E+02 -.346E+02 -.199E+02 0.151E+02 -.807E-01 -.145E+01 -.115E+00 -.496E-02 0.431E-02 0.472E-02
-.316E+02 -.103E+02 -.259E+02 0.305E+02 0.111E+02 0.247E+02 0.102E+01 -.826E+00 0.126E+01 0.131E-01 -.147E-02 0.391E-02
0.602E+02 0.356E+02 0.605E+02 -.533E+02 -.362E+02 -.541E+02 -.689E+01 0.565E+00 -.644E+01 0.546E-02 0.442E-02 0.308E-02
0.106E+02 -.920E+02 -.993E+02 -.111E+02 0.931E+02 0.102E+03 0.558E+00 -.110E+01 -.219E+01 -.697E-03 0.159E-02 0.602E-03
0.988E+02 -.652E+01 0.233E+02 -.101E+03 0.680E+01 -.234E+02 0.236E+01 -.279E+00 0.514E-01 -.185E-02 0.127E-02 0.924E-03
-.263E+02 0.135E+03 -.129E+02 0.268E+02 -.137E+03 0.131E+02 -.503E+00 0.201E+01 -.198E+00 -.783E-03 0.169E-03 0.593E-03
-.541E+02 0.218E+01 0.120E+03 0.541E+02 -.253E+01 -.122E+03 0.105E-01 0.351E+00 0.207E+01 0.186E-02 0.650E-03 -.277E-03
-.861E+02 -.599E+02 -.363E+02 0.879E+02 0.602E+02 0.367E+02 -.185E+01 -.298E+00 -.405E+00 0.178E-02 -.306E-03 -.956E-03
0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.497E+02 0.125E+03 0.528E+00 0.641E+00 -.234E+01 0.158E-02 -.145E-03 0.130E-02
-.114E+03 -.950E+02 0.779E+02 0.149E+03 0.897E+02 -.648E+02 -.353E+02 0.528E+01 -.131E+02 -.926E-02 0.304E-02 0.520E-02
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.184E+01 -.249E+01 -.380E+00 -.260E-03 0.148E-03 -.388E-04
-.205E+02 -.691E+01 -.457E+02 0.224E+02 0.643E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 -.447E-03 0.257E-03 0.864E-04
0.182E+02 -.383E+02 0.422E+01 -.190E+02 0.413E+02 -.427E+01 0.800E+00 -.299E+01 0.498E-01 -.645E-03 -.110E-03 0.254E-03
0.183E+02 0.180E+02 -.269E+02 -.198E+02 -.194E+02 0.291E+02 0.157E+01 0.145E+01 -.226E+01 -.150E-02 0.474E-03 0.271E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.805E+00 0.127E+01 0.266E+01 -.712E-03 0.176E-03 0.348E-03
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.547E+00 0.234E+01 -.268E-03 0.324E-03 -.608E-04
0.207E+02 0.409E+02 0.370E+00 -.230E+02 -.429E+02 -.529E+00 0.234E+01 0.200E+01 0.160E+00 -.376E-03 -.123E-03 -.664E-04
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.231E+02 0.386E+02 -.153E+01 0.439E+00 -.265E+01 -.340E-03 0.112E-03 0.366E-03
0.234E+02 -.359E+02 0.961E+02 -.261E+02 0.380E+02 -.104E+03 0.275E+01 -.207E+01 0.749E+01 -.708E-03 0.387E-03 0.119E-03
-.113E+02 -.336E+02 0.358E+02 0.120E+02 0.361E+02 -.374E+02 -.777E+00 -.251E+01 0.159E+01 0.442E-03 0.136E-03 0.179E-03
-.203E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 0.800E-03 0.764E-04 -.239E-04
-.189E+02 -.149E+02 0.282E+02 0.203E+02 0.154E+02 -.309E+02 -.142E+01 -.524E+00 0.262E+01 0.206E-03 0.373E-03 -.840E-04
-.222E+02 0.181E+02 -.279E+02 0.239E+02 -.200E+02 0.296E+02 -.172E+01 0.189E+01 -.173E+01 0.156E-02 0.152E-03 -.111E-02
-.434E+01 -.403E+02 -.224E+02 0.408E+01 0.429E+02 0.239E+02 0.241E+00 -.266E+01 -.147E+01 0.821E-03 -.438E-03 -.773E-04
0.280E+02 -.152E+02 -.259E+02 -.306E+02 0.168E+02 0.264E+02 0.258E+01 -.159E+01 -.461E+00 0.444E-03 0.318E-03 0.175E-03
-.124E+02 0.374E+01 -.446E+02 0.141E+02 -.349E+01 0.471E+02 -.170E+01 -.249E+00 -.249E+01 0.228E-03 -.104E-03 -.382E-04
0.889E+01 0.443E+02 -.134E+02 -.961E+01 -.472E+02 0.131E+02 0.719E+00 0.295E+01 0.363E+00 0.307E-03 0.521E-05 0.177E-03
0.331E+02 0.704E+02 0.387E+02 -.359E+02 -.765E+02 -.415E+02 0.279E+01 0.612E+01 0.277E+01 0.251E-03 -.906E-03 -.137E-03
0.508E+02 -.478E+02 0.126E+01 -.559E+02 0.529E+02 -.262E+00 0.504E+01 -.511E+01 -.999E+00 0.113E-03 0.566E-03 0.235E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.434E+01 0.150E+02 -.284E-13 0.142E-13 -.859E-13 -.309E+02 0.433E+01 -.150E+02 0.618E-02 0.154E-01 0.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78751 5.86175 6.26464 0.052604 0.004269 -0.006620
11.68508 5.60747 6.56390 -0.028917 0.005512 0.011966
9.42085 5.08543 4.96386 -0.048788 0.032785 0.004489
4.81453 7.24185 6.51786 -0.002307 -0.006358 -0.006136
2.06308 5.98752 5.97907 -0.014538 0.000796 -0.002406
4.45050 4.23766 6.33597 0.013081 0.002714 0.001068
11.11075 5.38713 4.92794 0.009718 -0.000847 -0.005014
13.23046 6.33164 6.91234 -0.014998 0.001100 0.013979
10.73267 4.98515 7.89422 -0.003849 -0.000884 0.002286
5.90941 7.48247 5.28786 0.010491 0.008944 -0.033669
3.92552 8.42741 6.69116 0.011646 -0.004148 -0.001568
5.69202 7.00891 7.69578 0.013586 -0.003213 -0.000933
1.69144 7.43194 5.95536 0.009743 0.006016 -0.000272
1.31878 5.28937 7.06543 0.004428 -0.001259 -0.010356
1.68320 5.36154 4.67577 0.012496 -0.003729 -0.004794
5.38106 3.97138 5.19771 0.004700 -0.008428 0.001150
3.30339 3.28440 6.25420 0.006485 -0.005923 0.001178
5.19088 4.02807 7.61514 0.013755 -0.001351 -0.001389
5.55673 7.72473 4.41543 0.026737 -0.010828 0.031054
11.49282 6.61437 4.16413 -0.008552 -0.001944 -0.000050
11.72440 4.18668 4.28133 -0.018765 -0.001563 0.003408
13.93522 6.57658 5.61400 0.005546 -0.012011 0.006933
14.05823 5.41699 7.74964 -0.011085 0.007227 0.021723
13.10826 7.63551 7.63462 -0.016417 0.009481 -0.004240
9.47884 5.76313 8.12013 -0.012208 -0.008317 -0.003510
11.59110 5.12253 9.11438 -0.015701 0.003709 -0.001976
10.38553 3.54397 7.71544 -0.006736 -0.003042 -0.003549
9.03015 4.23511 4.57143 -0.006238 0.009856 -0.009053
8.71410 5.80493 5.09831 0.014081 -0.018565 -0.003700
-----------------------------------------------------------------------------------
total drift: 0.003765 0.000208 -0.002671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4995708514 eV
energy without entropy= -134.5147397546 energy(sigma->0) = -134.50462715
d Force = 0.1844828E-03[ 0.175E-03, 0.194E-03] d Energy = 0.1860263E-03-0.154E-05
d Force =-0.1470813E-01[-0.147E-01,-0.147E-01] d Ewald =-0.1470810E-01-0.283E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.756E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.2880
eigenvalue spectrum of G is 34.5201 24.6985 24.6985 10.6984 5.1129 5.1129 5.6055 5.6055 2.1911 2.1911
0.7214 0.8936 0.8936 1.1084 0.2690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) : 0.3483300E-03 (-0.1640862E-02)
number of electron 64.0000021 magnetization
augmentation part 0.4916649 magnetization
free energy = -0.134499223347E+03 energy without entropy= -0.134514388101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.2742430E-04 (-0.3588921E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4916167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
0.9237
free energy = -0.134499250771E+03 energy without entropy= -0.134514403572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.4540202E-05 (-0.5923969E-06)
number of electron 64.0000021 magnetization
augmentation part 0.4916167 magnetization
free energy = -0.134499246231E+03 energy without entropy= -0.134514371806E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3313 2 -71.9418 3 -72.2326 4 -93.2293 5 -92.8943
6 -93.0055 7 -92.7673 8 -92.6868 9 -92.6285 10 -80.0750
11 -40.1020 12 -40.0500 13 -40.1485 14 -39.9984 15 -40.0166
16 -40.1276 17 -40.2625 18 -40.1543 19 -44.4091 20 -39.6800
21 -39.7080 22 -39.9936 23 -39.8255 24 -39.8204 25 -39.7410
26 -39.8000 27 -39.7877 28 -42.9385 29 -42.8417
E-fermi : -5.0841 XC(G=0): -1.8796 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4422 2.00000
2 -20.4005 2.00000
3 -20.1020 2.00000
4 -19.6221 2.00000
5 -13.4834 2.00000
6 -12.9872 2.00000
7 -12.7961 2.00000
8 -12.6915 2.00000
9 -12.1379 2.00000
10 -11.4144 2.00000
11 -11.2472 2.00000
12 -10.7063 2.00000
13 -9.4074 2.00000
14 -9.2745 2.00000
15 -9.0531 2.00000
16 -8.8889 2.00000
17 -8.6698 2.00000
18 -8.4488 2.00000
19 -8.1463 2.00000
20 -8.0438 2.00000
21 -7.7957 2.00000
22 -7.6427 2.00000
23 -7.4113 2.00000
24 -7.3134 2.00000
25 -7.2702 2.00000
26 -7.2134 2.00000
27 -7.1335 2.00000
28 -6.9681 2.00000
29 -6.8030 2.00000
30 -5.7733 2.00001
31 -5.5034 2.01156
32 -5.2476 1.98882
33 -0.5713 -0.00000
34 -0.2944 -0.00000
35 -0.0425 -0.00000
36 0.0412 -0.00000
37 0.1341 -0.00000
38 0.4375 0.00000
39 0.5109 0.00000
40 0.6608 0.00000
41 0.7165 0.00000
42 0.7994 0.00000
43 0.8662 0.00000
44 0.9447 0.00000
45 1.0546 0.00000
46 1.1435 0.00000
47 1.1991 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4421 2.00000
2 -20.4004 2.00000
3 -20.1020 2.00000
4 -19.6221 2.00000
5 -13.4833 2.00000
6 -12.9872 2.00000
7 -12.7961 2.00000
8 -12.6915 2.00000
9 -12.1378 2.00000
10 -11.4141 2.00000
11 -11.2471 2.00000
12 -10.7062 2.00000
13 -9.4073 2.00000
14 -9.2744 2.00000
15 -9.0530 2.00000
16 -8.8888 2.00000
17 -8.6696 2.00000
18 -8.4487 2.00000
19 -8.1462 2.00000
20 -8.0438 2.00000
21 -7.7958 2.00000
22 -7.6427 2.00000
23 -7.4111 2.00000
24 -7.3133 2.00000
25 -7.2701 2.00000
26 -7.2133 2.00000
27 -7.1333 2.00000
28 -6.9679 2.00000
29 -6.8030 2.00000
30 -5.7731 2.00001
31 -5.5031 2.01162
32 -5.2474 1.98843
33 -0.5754 -0.00000
34 -0.2136 -0.00000
35 -0.0367 -0.00000
36 0.0752 -0.00000
37 0.1254 -0.00000
38 0.4493 0.00000
39 0.4893 0.00000
40 0.6620 0.00000
41 0.7419 0.00000
42 0.7921 0.00000
43 0.8933 0.00000
44 0.9333 0.00000
45 0.9663 0.00000
46 1.0174 0.00000
47 1.1214 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4422 2.00000
2 -20.4004 2.00000
3 -20.1020 2.00000
4 -19.6221 2.00000
5 -13.4832 2.00000
6 -12.9872 2.00000
7 -12.7961 2.00000
8 -12.6915 2.00000
9 -12.1378 2.00000
10 -11.4142 2.00000
11 -11.2471 2.00000
12 -10.7062 2.00000
13 -9.4073 2.00000
14 -9.2744 2.00000
15 -9.0530 2.00000
16 -8.8888 2.00000
17 -8.6697 2.00000
18 -8.4487 2.00000
19 -8.1462 2.00000
20 -8.0438 2.00000
21 -7.7956 2.00000
22 -7.6427 2.00000
23 -7.4112 2.00000
24 -7.3134 2.00000
25 -7.2702 2.00000
26 -7.2135 2.00000
27 -7.1335 2.00000
28 -6.9680 2.00000
29 -6.8029 2.00000
30 -5.7728 2.00001
31 -5.5028 2.01167
32 -5.2474 1.98828
33 -0.5783 -0.00000
34 -0.2754 -0.00000
35 0.0064 -0.00000
36 0.0907 -0.00000
37 0.1583 -0.00000
38 0.3692 0.00000
39 0.5377 0.00000
40 0.5992 0.00000
41 0.6944 0.00000
42 0.7538 0.00000
43 0.8819 0.00000
44 0.9750 0.00000
45 1.0288 0.00000
46 1.1494 0.00000
47 1.1777 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4421 2.00000
2 -20.4004 2.00000
3 -20.1020 2.00000
4 -19.6220 2.00000
5 -13.4832 2.00000
6 -12.9871 2.00000
7 -12.7960 2.00000
8 -12.6915 2.00000
9 -12.1378 2.00000
10 -11.4140 2.00000
11 -11.2470 2.00000
12 -10.7060 2.00000
13 -9.4072 2.00000
14 -9.2743 2.00000
15 -9.0530 2.00000
16 -8.8887 2.00000
17 -8.6696 2.00000
18 -8.4487 2.00000
19 -8.1460 2.00000
20 -8.0437 2.00000
21 -7.7958 2.00000
22 -7.6427 2.00000
23 -7.4110 2.00000
24 -7.3133 2.00000
25 -7.2701 2.00000
26 -7.2134 2.00000
27 -7.1334 2.00000
28 -6.9679 2.00000
29 -6.8029 2.00000
30 -5.7728 2.00001
31 -5.5027 2.01169
32 -5.2472 1.98788
33 -0.5816 -0.00000
34 -0.2069 -0.00000
35 0.0032 -0.00000
36 0.0991 -0.00000
37 0.2199 -0.00000
38 0.4169 0.00000
39 0.5005 0.00000
40 0.6110 0.00000
41 0.6751 0.00000
42 0.8335 0.00000
43 0.8506 0.00000
44 0.9393 0.00000
45 1.0070 0.00000
46 1.0194 0.00000
47 1.0746 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
13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.529 -3.448 -0.022 0.008 0.007 0.005 -0.004 -0.003
-3.448 1.656 0.030 -0.002 -0.004 -0.004 0.003 0.002
-0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.008 -0.002 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.007 -0.004 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2147.74882 -225.53235 -239.44570 230.54986 -64.13732 11.76690
Hartree 2492.08159 484.36914 446.58350 132.21889 -50.39892 3.39004
E(xc) -230.20129 -230.93157 -230.84652 0.21197 -0.01042 0.11600
Local -5279.76891 -913.49807 -860.49220 -358.84047 115.74687 -9.93597
n-local 108.57352 106.86298 104.67058 1.33912 0.60464 0.27163
augment -20.33127 -20.08981 -20.94367 0.06124 0.19111 -0.27300
Kinetic 773.90876 790.00251 791.74587 -5.35380 -2.00215 -5.39970
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5194891 -3.3478808 -3.2588317 0.1868000 -0.0061810 -0.0641007
in kB -1.8688279 -2.4832865 -2.4172344 0.1385586 -0.0045847 -0.0475466
external PRESSURE = -2.2564496 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
-----------------------------------------------------------------------------------------------
0.346E+02 0.213E+02 -.151E+02 -.345E+02 -.199E+02 0.152E+02 -.784E-01 -.145E+01 -.134E+00 0.187E-01 -.307E-02 -.103E-01
-.315E+02 -.102E+02 -.259E+02 0.305E+02 0.111E+02 0.247E+02 0.102E+01 -.813E+00 0.126E+01 -.213E-01 0.258E-02 0.561E-02
0.603E+02 0.357E+02 0.605E+02 -.534E+02 -.362E+02 -.541E+02 -.689E+01 0.568E+00 -.644E+01 -.177E-01 0.638E-02 -.651E-03
0.105E+02 -.920E+02 -.993E+02 -.111E+02 0.931E+02 0.102E+03 0.563E+00 -.109E+01 -.219E+01 0.642E-02 -.600E-03 -.199E-02
0.988E+02 -.653E+01 0.234E+02 -.101E+03 0.680E+01 -.234E+02 0.235E+01 -.272E+00 0.447E-01 0.127E-02 0.577E-03 -.342E-02
-.264E+02 0.135E+03 -.129E+02 0.269E+02 -.137E+03 0.131E+02 -.504E+00 0.202E+01 -.198E+00 0.536E-02 -.362E-03 -.166E-02
-.540E+02 0.218E+01 0.120E+03 0.540E+02 -.253E+01 -.122E+03 0.202E-01 0.353E+00 0.207E+01 -.590E-02 0.773E-03 0.420E-03
-.861E+02 -.600E+02 -.363E+02 0.880E+02 0.603E+02 0.367E+02 -.184E+01 -.284E+00 -.402E+00 -.193E-02 0.309E-02 0.260E-02
0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.496E+02 0.125E+03 0.531E+00 0.640E+00 -.234E+01 -.565E-02 0.361E-03 -.582E-03
-.114E+03 -.949E+02 0.779E+02 0.149E+03 0.897E+02 -.648E+02 -.353E+02 0.528E+01 -.131E+02 0.257E-01 -.356E-02 0.535E-02
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.380E+00 0.156E-02 0.376E-03 -.712E-03
-.205E+02 -.691E+01 -.456E+02 0.224E+02 0.643E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 0.175E-02 -.322E-03 -.939E-03
0.182E+02 -.383E+02 0.422E+01 -.190E+02 0.413E+02 -.427E+01 0.800E+00 -.298E+01 0.495E-01 0.839E-03 0.411E-03 -.549E-03
0.183E+02 0.180E+02 -.269E+02 -.198E+02 -.194E+02 0.292E+02 0.156E+01 0.145E+01 -.226E+01 -.267E-03 -.142E-03 -.130E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.806E+00 0.128E+01 0.266E+01 0.121E-02 -.746E-04 -.804E-03
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.546E+00 0.234E+01 0.112E-02 -.455E-03 0.166E-03
0.207E+02 0.409E+02 0.374E+00 -.230E+02 -.429E+02 -.533E+00 0.234E+01 0.200E+01 0.160E+00 0.126E-02 -.531E-03 -.351E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.231E+02 0.386E+02 -.153E+01 0.440E+00 -.265E+01 0.170E-02 0.853E-04 -.634E-03
0.234E+02 -.359E+02 0.961E+02 -.261E+02 0.380E+02 -.104E+03 0.275E+01 -.207E+01 0.749E+01 0.188E-02 -.385E-03 0.775E-03
-.112E+02 -.336E+02 0.358E+02 0.120E+02 0.361E+02 -.374E+02 -.777E+00 -.251E+01 0.159E+01 -.130E-02 0.182E-03 -.319E-04
-.203E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.324E+02 -.128E+01 0.245E+01 0.133E+01 -.145E-02 -.365E-03 0.320E-03
-.188E+02 -.149E+02 0.283E+02 0.203E+02 0.154E+02 -.309E+02 -.141E+01 -.525E+00 0.262E+01 -.586E-04 -.561E-04 0.346E-03
-.222E+02 0.181E+02 -.279E+02 0.239E+02 -.200E+02 0.296E+02 -.172E+01 0.190E+01 -.173E+01 -.264E-03 0.672E-03 0.163E-02
-.434E+01 -.403E+02 -.225E+02 0.409E+01 0.429E+02 0.239E+02 0.240E+00 -.266E+01 -.147E+01 -.146E-02 0.488E-03 0.233E-03
0.280E+02 -.152E+02 -.259E+02 -.306E+02 0.168E+02 0.264E+02 0.258E+01 -.159E+01 -.461E+00 -.147E-02 -.868E-03 -.339E-03
-.124E+02 0.375E+01 -.446E+02 0.141E+02 -.349E+01 0.471E+02 -.170E+01 -.249E+00 -.249E+01 -.168E-02 0.148E-03 0.327E-03
0.890E+01 0.443E+02 -.134E+02 -.962E+01 -.472E+02 0.131E+02 0.720E+00 0.295E+01 0.363E+00 -.142E-02 0.166E-03 -.293E-03
0.332E+02 0.703E+02 0.387E+02 -.359E+02 -.764E+02 -.415E+02 0.279E+01 0.612E+01 0.277E+01 -.129E-02 0.194E-02 0.517E-03
0.508E+02 -.478E+02 0.125E+01 -.559E+02 0.529E+02 -.253E+00 0.504E+01 -.511E+01 -.999E+00 -.431E-03 -.769E-03 -.119E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.437E+01 0.150E+02 -.568E-13 0.121E-12 0.955E-14 -.309E+02 0.437E+01 -.150E+02 0.525E-02 0.667E-02 -.521E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78686 5.86186 6.26503 0.055635 0.005165 -0.007186
11.68576 5.60731 6.56362 -0.033460 0.004096 0.011734
9.42152 5.08501 4.96393 -0.055893 0.023688 0.000417
4.81393 7.24200 6.51800 -0.002154 -0.007672 -0.005645
2.06271 5.98753 5.97903 -0.016528 0.003435 0.000954
4.44998 4.23773 6.33609 0.011427 0.003818 0.001599
11.11114 5.38694 4.92771 0.015167 0.001401 -0.004492
13.23074 6.33166 6.91175 -0.010289 0.001352 0.018317
10.73339 4.98532 7.89425 -0.002945 -0.002394 0.000440
5.90863 7.48253 5.28781 0.009789 0.008845 -0.029686
3.92469 8.42736 6.69156 0.011941 -0.003810 -0.001982
5.69120 7.00908 7.69617 0.013531 -0.002854 -0.002527
1.69084 7.43198 5.95545 0.009815 0.004505 -0.000230
1.31923 5.28925 7.06582 0.002047 -0.001214 -0.010796
1.68250 5.36155 4.67598 0.012261 -0.004633 -0.006582
5.38051 3.97192 5.19779 0.005304 -0.009075 0.000629
3.30279 3.28454 6.25422 0.006577 -0.005989 0.000758
5.19003 4.02796 7.61536 0.014348 -0.001569 -0.000815
5.55595 7.72479 4.41545 0.025375 -0.010139 0.027771
11.49312 6.61449 4.16415 -0.009203 -0.003523 0.000130
11.72517 4.18677 4.28094 -0.018517 -0.001822 0.003277
13.93512 6.57714 5.61330 0.006108 -0.012262 0.006984
14.05825 5.41626 7.74858 -0.009546 0.008904 0.020371
13.10914 7.63529 7.63478 -0.016501 0.007818 -0.005440
9.47989 5.76372 8.12012 -0.012742 -0.008111 -0.003008
11.59209 5.12244 9.11424 -0.015471 0.004161 -0.002116
10.38603 3.54411 7.71571 -0.006588 -0.002295 -0.003550
9.03039 4.23445 4.57175 -0.001796 0.017894 -0.005879
8.71491 5.80464 5.09846 0.012307 -0.017720 -0.003446
-----------------------------------------------------------------------------------
total drift: 0.003426 0.003071 -0.002811
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4992462310 eV
energy without entropy= -134.5143718062 energy(sigma->0) = -134.50428809
d Force =-0.3229545E-03[-0.329E-03,-0.317E-03] d Energy =-0.3246204E-03 0.167E-05
d Force = 0.3303490E-02[ 0.326E-02, 0.334E-02] d Ewald = 0.3303403E-02 0.876E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.781E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.2131
eigenvalue spectrum of G is 32.6470 26.2749 26.2749 9.4930 5.0759 5.0759 5.1541 5.1541 2.2313 2.2313
0.8503 0.2997 0.2997 1.0674 1.0674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) : 0.1153765E-04 (-0.6398368E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4916772 magnetization
free energy = -0.134499239233E+03 energy without entropy= -0.134514312485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1662881E-05 (-0.2006600E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4916772 magnetization
free energy = -0.134499240896E+03 energy without entropy= -0.134514320825E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3300 2 -71.9410 3 -72.2346 4 -93.2293 5 -92.8936
6 -93.0056 7 -92.7674 8 -92.6860 9 -92.6286 10 -80.0768
11 -40.1009 12 -40.0504 13 -40.1474 14 -39.9977 15 -40.0162
16 -40.1289 17 -40.2622 18 -40.1547 19 -44.4073 20 -39.6797
21 -39.7072 22 -39.9923 23 -39.8234 24 -39.8206 25 -39.7424
26 -39.7996 27 -39.7878 28 -42.9413 29 -42.8443
E-fermi : -5.0839 XC(G=0): -1.8794 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4425 2.00000
2 -20.4017 2.00000
3 -20.1009 2.00000
4 -19.6222 2.00000
5 -13.4832 2.00000
6 -12.9867 2.00000
7 -12.7961 2.00000
8 -12.6913 2.00000
9 -12.1379 2.00000
10 -11.4155 2.00000
11 -11.2479 2.00000
12 -10.7062 2.00000
13 -9.4076 2.00000
14 -9.2741 2.00000
15 -9.0529 2.00000
16 -8.8886 2.00000
17 -8.6698 2.00000
18 -8.4485 2.00000
19 -8.1466 2.00000
20 -8.0437 2.00000
21 -7.7958 2.00000
22 -7.6427 2.00000
23 -7.4110 2.00000
24 -7.3132 2.00000
25 -7.2702 2.00000
26 -7.2133 2.00000
27 -7.1335 2.00000
28 -6.9677 2.00000
29 -6.8031 2.00000
30 -5.7727 2.00001
31 -5.5041 2.01138
32 -5.2475 1.98900
33 -0.5714 -0.00000
34 -0.2944 -0.00000
35 -0.0424 -0.00000
36 0.0414 -0.00000
37 0.1341 -0.00000
38 0.4375 0.00000
39 0.5110 0.00000
40 0.6609 0.00000
41 0.7168 0.00000
42 0.7995 0.00000
43 0.8662 0.00000
44 0.9448 0.00000
45 1.0549 0.00000
46 1.1436 0.00000
47 1.1992 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4424 2.00000
2 -20.4017 2.00000
3 -20.1009 2.00000
4 -19.6221 2.00000
5 -13.4832 2.00000
6 -12.9867 2.00000
7 -12.7961 2.00000
8 -12.6913 2.00000
9 -12.1378 2.00000
10 -11.4153 2.00000
11 -11.2477 2.00000
12 -10.7060 2.00000
13 -9.4075 2.00000
14 -9.2739 2.00000
15 -9.0528 2.00000
16 -8.8886 2.00000
17 -8.6696 2.00000
18 -8.4484 2.00000
19 -8.1465 2.00000
20 -8.0437 2.00000
21 -7.7959 2.00000
22 -7.6428 2.00000
23 -7.4108 2.00000
24 -7.3132 2.00000
25 -7.2701 2.00000
26 -7.2132 2.00000
27 -7.1333 2.00000
28 -6.9675 2.00000
29 -6.8031 2.00000
30 -5.7726 2.00001
31 -5.5038 2.01144
32 -5.2473 1.98861
33 -0.5755 -0.00000
34 -0.2136 -0.00000
35 -0.0366 -0.00000
36 0.0753 -0.00000
37 0.1256 -0.00000
38 0.4496 0.00000
39 0.4893 0.00000
40 0.6621 0.00000
41 0.7422 0.00000
42 0.7923 0.00000
43 0.8932 0.00000
44 0.9335 0.00000
45 0.9666 0.00000
46 1.0174 0.00000
47 1.1217 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4424 2.00000
2 -20.4017 2.00000
3 -20.1009 2.00000
4 -19.6221 2.00000
5 -13.4831 2.00000
6 -12.9867 2.00000
7 -12.7961 2.00000
8 -12.6913 2.00000
9 -12.1378 2.00000
10 -11.4154 2.00000
11 -11.2478 2.00000
12 -10.7061 2.00000
13 -9.4075 2.00000
14 -9.2740 2.00000
15 -9.0528 2.00000
16 -8.8885 2.00000
17 -8.6697 2.00000
18 -8.4484 2.00000
19 -8.1465 2.00000
20 -8.0436 2.00000
21 -7.7957 2.00000
22 -7.6427 2.00000
23 -7.4109 2.00000
24 -7.3132 2.00000
25 -7.2703 2.00000
26 -7.2134 2.00000
27 -7.1334 2.00000
28 -6.9677 2.00000
29 -6.8030 2.00000
30 -5.7723 2.00001
31 -5.5036 2.01149
32 -5.2473 1.98846
33 -0.5784 -0.00000
34 -0.2753 -0.00000
35 0.0066 -0.00000
36 0.0909 -0.00000
37 0.1584 -0.00000
38 0.3688 0.00000
39 0.5380 0.00000
40 0.5995 0.00000
41 0.6944 0.00000
42 0.7541 0.00000
43 0.8820 0.00000
44 0.9752 0.00000
45 1.0289 0.00000
46 1.1496 0.00000
47 1.1777 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4423 2.00000
2 -20.4017 2.00000
3 -20.1009 2.00000
4 -19.6221 2.00000
5 -13.4830 2.00000
6 -12.9866 2.00000
7 -12.7960 2.00000
8 -12.6912 2.00000
9 -12.1378 2.00000
10 -11.4152 2.00000
11 -11.2476 2.00000
12 -10.7059 2.00000
13 -9.4074 2.00000
14 -9.2739 2.00000
15 -9.0528 2.00000
16 -8.8884 2.00000
17 -8.6696 2.00000
18 -8.4484 2.00000
19 -8.1463 2.00000
20 -8.0436 2.00000
21 -7.7959 2.00000
22 -7.6427 2.00000
23 -7.4108 2.00000
24 -7.3131 2.00000
25 -7.2702 2.00000
26 -7.2134 2.00000
27 -7.1333 2.00000
28 -6.9676 2.00000
29 -6.8030 2.00000
30 -5.7723 2.00001
31 -5.5035 2.01151
32 -5.2471 1.98806
33 -0.5817 -0.00000
34 -0.2068 -0.00000
35 0.0034 -0.00000
36 0.0990 -0.00000
37 0.2201 -0.00000
38 0.4164 0.00000
39 0.5007 0.00000
40 0.6113 0.00000
41 0.6753 0.00000
42 0.8336 0.00000
43 0.8507 0.00000
44 0.9397 0.00000
45 1.0072 0.00000
46 1.0198 0.00000
47 1.0748 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
13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.833 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.008 0.008 0.005 -0.004 -0.003
-3.448 1.656 0.031 -0.002 -0.004 -0.004 0.003 0.002
-0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.008 -0.002 0.013 2.060 0.054 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.054 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2147.68724 -225.50188 -239.44494 230.60622 -64.11000 11.73612
Hartree 2492.03424 484.40570 446.58526 132.23284 -50.38268 3.39483
E(xc) -230.20022 -230.93106 -230.84590 0.21189 -0.01026 0.11627
Local -5279.64889 -913.56371 -860.49186 -358.90175 115.71207 -9.91237
n-local 108.56756 106.86132 104.67205 1.34300 0.60285 0.26640
augment -20.33015 -20.08860 -20.94273 0.06068 0.19090 -0.27264
Kinetic 773.91642 790.00606 791.74680 -5.35868 -2.00598 -5.39431
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5045081 -3.3428748 -3.2520381 0.1941865 -0.0030981 -0.0656934
in kB -1.8577158 -2.4795732 -2.4121952 0.1440376 -0.0022980 -0.0487280
external PRESSURE = -2.2498281 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
-----------------------------------------------------------------------------------------------
0.346E+02 0.213E+02 -.151E+02 -.345E+02 -.199E+02 0.152E+02 -.766E-01 -.145E+01 -.128E+00 -.653E-02 0.777E-04 0.677E-02
-.315E+02 -.103E+02 -.259E+02 0.304E+02 0.111E+02 0.247E+02 0.102E+01 -.816E+00 0.126E+01 0.538E-02 -.337E-02 -.333E-02
0.602E+02 0.357E+02 0.606E+02 -.534E+02 -.362E+02 -.541E+02 -.690E+01 0.568E+00 -.643E+01 0.528E-02 0.221E-02 0.317E-02
0.105E+02 -.920E+02 -.993E+02 -.111E+02 0.931E+02 0.102E+03 0.563E+00 -.109E+01 -.219E+01 -.169E-02 -.459E-03 0.867E-03
0.988E+02 -.652E+01 0.234E+02 -.101E+03 0.680E+01 -.234E+02 0.235E+01 -.274E+00 0.460E-01 0.234E-03 -.306E-03 0.886E-03
-.264E+02 0.135E+03 -.129E+02 0.269E+02 -.137E+03 0.131E+02 -.503E+00 0.202E+01 -.198E+00 -.358E-03 -.340E-03 0.392E-03
-.540E+02 0.219E+01 0.120E+03 0.540E+02 -.254E+01 -.122E+03 0.166E-01 0.351E+00 0.207E+01 0.681E-03 -.283E-03 0.361E-03
-.861E+02 -.600E+02 -.363E+02 0.880E+02 0.603E+02 0.367E+02 -.184E+01 -.287E+00 -.400E+00 0.396E-05 -.734E-03 -.135E-02
0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.496E+02 0.125E+03 0.526E+00 0.638E+00 -.234E+01 -.145E-03 -.311E-03 -.843E-03
-.114E+03 -.950E+02 0.779E+02 0.149E+03 0.897E+02 -.648E+02 -.353E+02 0.527E+01 -.131E+02 -.536E-02 -.479E-02 -.116E-01
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.380E+00 -.114E-03 -.626E-05 -.970E-05
-.205E+02 -.691E+01 -.456E+02 0.224E+02 0.643E+01 0.482E+02 -.187E+01 0.478E+00 -.252E+01 -.124E-04 -.128E-03 0.177E-03
0.182E+02 -.383E+02 0.422E+01 -.190E+02 0.413E+02 -.427E+01 0.800E+00 -.298E+01 0.496E-01 -.427E-04 -.445E-04 0.140E-03
0.183E+02 0.180E+02 -.269E+02 -.198E+02 -.194E+02 0.292E+02 0.156E+01 0.145E+01 -.226E+01 -.119E-03 0.284E-03 -.343E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.806E+00 0.127E+01 0.266E+01 -.447E-04 -.141E-03 0.184E-03
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.546E+00 0.234E+01 0.103E-03 -.446E-04 -.697E-04
0.207E+02 0.409E+02 0.373E+00 -.230E+02 -.429E+02 -.533E+00 0.234E+01 0.200E+01 0.160E+00 0.113E-03 -.131E-03 0.139E-04
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.231E+02 0.386E+02 -.152E+01 0.439E+00 -.265E+01 0.693E-04 -.118E-03 -.217E-04
0.234E+02 -.359E+02 0.961E+02 -.261E+02 0.380E+02 -.104E+03 0.275E+01 -.206E+01 0.749E+01 -.284E-03 -.130E-03 -.918E-03
-.112E+02 -.336E+02 0.358E+02 0.120E+02 0.361E+02 -.374E+02 -.777E+00 -.251E+01 0.159E+01 0.793E-05 -.105E-03 0.270E-03
-.203E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.324E+02 -.128E+01 0.245E+01 0.133E+01 -.308E-03 0.141E-03 0.251E-03
-.188E+02 -.149E+02 0.283E+02 0.203E+02 0.154E+02 -.309E+02 -.142E+01 -.525E+00 0.262E+01 -.143E-03 -.229E-03 0.102E-03
-.222E+02 0.181E+02 -.279E+02 0.239E+02 -.200E+02 0.296E+02 -.171E+01 0.190E+01 -.173E+01 0.340E-03 0.357E-03 -.520E-03
-.435E+01 -.403E+02 -.225E+02 0.409E+01 0.429E+02 0.239E+02 0.239E+00 -.266E+01 -.147E+01 0.376E-04 -.925E-05 -.166E-03
0.280E+02 -.152E+02 -.259E+02 -.306E+02 0.168E+02 0.264E+02 0.258E+01 -.159E+01 -.462E+00 -.256E-03 -.382E-05 -.266E-03
-.124E+02 0.375E+01 -.446E+02 0.141E+02 -.349E+01 0.471E+02 -.170E+01 -.248E+00 -.249E+01 -.261E-03 -.926E-04 0.247E-03
0.889E+01 0.443E+02 -.134E+02 -.962E+01 -.472E+02 0.131E+02 0.719E+00 0.295E+01 0.363E+00 -.152E-03 -.155E-03 -.264E-03
0.332E+02 0.703E+02 0.387E+02 -.360E+02 -.764E+02 -.415E+02 0.279E+01 0.612E+01 0.277E+01 0.369E-05 -.805E-03 -.208E-03
0.508E+02 -.478E+02 0.124E+01 -.559E+02 0.529E+02 -.240E+00 0.504E+01 -.511E+01 -.100E+01 -.208E-03 0.659E-03 0.284E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.434E+01 0.150E+02 0.000E+00 0.142E-13 0.893E-13 -.309E+02 0.435E+01 -.150E+02 -.376E-02 -.901E-02 -.578E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78693 5.86186 6.26488 0.057453 0.003857 -0.007807
11.68568 5.60741 6.56358 -0.036674 0.003850 0.010827
9.42149 5.08493 4.96384 -0.057312 0.028592 0.001603
4.81391 7.24203 6.51800 -0.002572 -0.008623 -0.004214
2.06266 5.98745 5.97905 -0.015520 0.004375 -0.000833
4.44998 4.23767 6.33607 0.010901 0.006306 0.001724
11.11113 5.38691 4.92758 0.015848 0.001613 -0.002610
13.23069 6.33169 6.91165 -0.007477 0.000047 0.021559
10.73348 4.98540 7.89423 -0.004130 -0.004061 0.000342
5.90865 7.48268 5.28794 0.010075 0.009618 -0.034307
3.92465 8.42738 6.69160 0.012331 -0.003657 -0.002329
5.69118 7.00911 7.69623 0.013410 -0.002715 -0.003418
1.69086 7.43194 5.95542 0.009834 0.004134 -0.000250
1.31941 5.28916 7.06591 0.000927 -0.001720 -0.010348
1.68247 5.36162 4.67592 0.012297 -0.004840 -0.006536
5.38051 3.97187 5.19779 0.005661 -0.009421 0.000567
3.30271 3.28463 6.25423 0.006549 -0.006585 0.000536
5.18996 4.02799 7.61539 0.014811 -0.001648 -0.001036
5.55589 7.72475 4.41545 0.027531 -0.011434 0.032804
11.49312 6.61445 4.16406 -0.009634 -0.003136 -0.000192
11.72532 4.18678 4.28089 -0.019066 -0.001943 0.003182
13.93513 6.57717 5.61329 0.006392 -0.012083 0.006517
14.05800 5.41607 7.74871 -0.010286 0.010814 0.019183
13.10914 7.63529 7.63479 -0.016804 0.007770 -0.005659
9.47996 5.76373 8.12025 -0.012900 -0.008226 -0.003207
11.59223 5.12246 9.11415 -0.015437 0.004498 -0.001522
10.38610 3.54414 7.71578 -0.006748 -0.001313 -0.003623
9.03033 4.23445 4.57182 -0.003094 0.015392 -0.006935
8.71494 5.80460 5.09855 0.013636 -0.019461 -0.004015
-----------------------------------------------------------------------------------
total drift: 0.004213 0.001069 -0.001300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4992408964 eV
energy without entropy= -134.5143208252 energy(sigma->0) = -134.50426754
d Force =-0.4772218E-05[-0.599E-05,-0.355E-05] d Energy =-0.5334571E-05 0.562E-06
d Force = 0.3035092E-01[ 0.304E-01, 0.303E-01] d Ewald = 0.3035092E-01-0.421E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.868E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 7.3685
eigenvalue spectrum of G is 28.6800 23.1121 23.1121 9.4371 6.0953 6.0953 3.2567 3.2567 1.7636 1.7636
0.9091 0.9528 0.9528 1.0283 0.1120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 383
total energy-change (2. order) :-0.1898524E-03 (-0.4651844E-03)
number of electron 64.0000020 magnetization
augmentation part 0.4916453 magnetization
free energy = -0.134499429086E+03 energy without entropy= -0.134514512531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6826281E-05 (-0.9105578E-05)
number of electron 64.0000020 magnetization
augmentation part 0.4916453 magnetization
free energy = -0.134499435912E+03 energy without entropy= -0.134514520435E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3302 2 -71.9414 3 -72.2344 4 -93.2292 5 -92.8936
6 -93.0056 7 -92.7676 8 -92.6860 9 -92.6286 10 -80.0769
11 -40.0999 12 -40.0507 13 -40.1473 14 -39.9974 15 -40.0157
16 -40.1298 17 -40.2616 18 -40.1552 19 -44.4074 20 -39.6797
21 -39.7066 22 -39.9913 23 -39.8231 24 -39.8207 25 -39.7433
26 -39.7991 27 -39.7883 28 -42.9416 29 -42.8460
E-fermi : -5.0841 XC(G=0): -1.8796 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4425 2.00000
2 -20.4020 2.00000
3 -20.1005 2.00000
4 -19.6222 2.00000
5 -13.4833 2.00000
6 -12.9866 2.00000
7 -12.7961 2.00000
8 -12.6912 2.00000
9 -12.1381 2.00000
10 -11.4160 2.00000
11 -11.2479 2.00000
12 -10.7061 2.00000
13 -9.4075 2.00000
14 -9.2740 2.00000
15 -9.0527 2.00000
16 -8.8888 2.00000
17 -8.6697 2.00000
18 -8.4483 2.00000
19 -8.1466 2.00000
20 -8.0437 2.00000
21 -7.7958 2.00000
22 -7.6426 2.00000
23 -7.4110 2.00000
24 -7.3133 2.00000
25 -7.2703 2.00000
26 -7.2132 2.00000
27 -7.1336 2.00000
28 -6.9677 2.00000
29 -6.8031 2.00000
30 -5.7728 2.00001
31 -5.5042 2.01140
32 -5.2477 1.98898
33 -0.5714 -0.00000
34 -0.2947 -0.00000
35 -0.0425 -0.00000
36 0.0419 -0.00000
37 0.1343 -0.00000
38 0.4375 0.00000
39 0.5110 0.00000
40 0.6607 0.00000
41 0.7166 0.00000
42 0.7998 0.00000
43 0.8662 0.00000
44 0.9442 0.00000
45 1.0552 0.00000
46 1.1435 0.00000
47 1.1991 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4423 2.00000
2 -20.4020 2.00000
3 -20.1005 2.00000
4 -19.6222 2.00000
5 -13.4832 2.00000
6 -12.9866 2.00000
7 -12.7961 2.00000
8 -12.6912 2.00000
9 -12.1379 2.00000
10 -11.4157 2.00000
11 -11.2478 2.00000
12 -10.7059 2.00000
13 -9.4074 2.00000
14 -9.2739 2.00000
15 -9.0527 2.00000
16 -8.8887 2.00000
17 -8.6696 2.00000
18 -8.4482 2.00000
19 -8.1465 2.00000
20 -8.0437 2.00000
21 -7.7958 2.00000
22 -7.6426 2.00000
23 -7.4108 2.00000
24 -7.3132 2.00000
25 -7.2702 2.00000
26 -7.2130 2.00000
27 -7.1334 2.00000
28 -6.9675 2.00000
29 -6.8031 2.00000
30 -5.7726 2.00001
31 -5.5039 2.01146
32 -5.2475 1.98859
33 -0.5754 -0.00000
34 -0.2138 -0.00000
35 -0.0367 -0.00000
36 0.0753 -0.00000
37 0.1260 -0.00000
38 0.4494 0.00000
39 0.4893 0.00000
40 0.6622 0.00000
41 0.7421 0.00000
42 0.7928 0.00000
43 0.8932 0.00000
44 0.9338 0.00000
45 0.9666 0.00000
46 1.0174 0.00000
47 1.1216 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4424 2.00000
2 -20.4020 2.00000
3 -20.1005 2.00000
4 -19.6222 2.00000
5 -13.4832 2.00000
6 -12.9865 2.00000
7 -12.7961 2.00000
8 -12.6912 2.00000
9 -12.1380 2.00000
10 -11.4158 2.00000
11 -11.2478 2.00000
12 -10.7060 2.00000
13 -9.4074 2.00000
14 -9.2739 2.00000
15 -9.0527 2.00000
16 -8.8887 2.00000
17 -8.6696 2.00000
18 -8.4483 2.00000
19 -8.1465 2.00000
20 -8.0437 2.00000
21 -7.7956 2.00000
22 -7.6426 2.00000
23 -7.4109 2.00000
24 -7.3133 2.00000
25 -7.2703 2.00000
26 -7.2132 2.00000
27 -7.1336 2.00000
28 -6.9677 2.00000
29 -6.8030 2.00000
30 -5.7723 2.00001
31 -5.5037 2.01151
32 -5.2475 1.98845
33 -0.5784 -0.00000
34 -0.2755 -0.00000
35 0.0065 -0.00000
36 0.0911 -0.00000
37 0.1587 -0.00000
38 0.3682 0.00000
39 0.5383 0.00000
40 0.5995 0.00000
41 0.6944 0.00000
42 0.7541 0.00000
43 0.8821 0.00000
44 0.9759 0.00000
45 1.0290 0.00000
46 1.1496 0.00000
47 1.1772 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4423 2.00000
2 -20.4019 2.00000
3 -20.1005 2.00000
4 -19.6222 2.00000
5 -13.4831 2.00000
6 -12.9865 2.00000
7 -12.7960 2.00000
8 -12.6912 2.00000
9 -12.1379 2.00000
10 -11.4156 2.00000
11 -11.2477 2.00000
12 -10.7058 2.00000
13 -9.4073 2.00000
14 -9.2738 2.00000
15 -9.0526 2.00000
16 -8.8886 2.00000
17 -8.6695 2.00000
18 -8.4482 2.00000
19 -8.1463 2.00000
20 -8.0436 2.00000
21 -7.7958 2.00000
22 -7.6426 2.00000
23 -7.4107 2.00000
24 -7.3132 2.00000
25 -7.2702 2.00000
26 -7.2132 2.00000
27 -7.1335 2.00000
28 -6.9676 2.00000
29 -6.8030 2.00000
30 -5.7723 2.00001
31 -5.5036 2.01153
32 -5.2473 1.98804
33 -0.5817 -0.00000
34 -0.2070 -0.00000
35 0.0033 -0.00000
36 0.0991 -0.00000
37 0.2204 -0.00000
38 0.4158 0.00000
39 0.5008 0.00000
40 0.6117 0.00000
41 0.6753 0.00000
42 0.8329 0.00000
43 0.8509 0.00000
44 0.9401 0.00000
45 1.0074 0.00000
46 1.0194 0.00000
47 1.0751 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
13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.833 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.531 -3.449 -0.022 0.008 0.009 0.005 -0.004 -0.004
-3.449 1.657 0.030 -0.002 -0.005 -0.004 0.003 0.002
-0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.008 -0.002 0.013 2.060 0.054 -0.008 -0.244 -0.034
0.009 -0.005 0.024 0.054 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.004 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2147.68014 -225.50676 -239.43124 230.52527 -64.09656 11.74891
Hartree 2492.01915 484.41108 446.59350 132.15989 -50.38824 3.41033
E(xc) -230.19978 -230.93087 -230.84533 0.21173 -0.01019 0.11642
Local -5279.62979 -913.57018 -860.50804 -358.74814 115.70708 -9.94015
n-local 108.57106 106.86064 104.67057 1.34324 0.60416 0.26477
augment -20.33070 -20.08875 -20.94315 0.06061 0.19066 -0.27238
Kinetic 773.90723 790.00929 791.74360 -5.35476 -2.01341 -5.39574
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5133994 -3.3462516 -3.2507959 0.1978514 -0.0064974 -0.0678373
in kB -1.8643109 -2.4820780 -2.4112739 0.1467561 -0.0048194 -0.0503182
external PRESSURE = -2.2525543 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.213E+02 -.151E+02 -.345E+02 -.199E+02 0.152E+02 -.767E-01 -.145E+01 -.127E+00 -.166E-01 0.358E-03 0.427E-02
-.315E+02 -.103E+02 -.259E+02 0.305E+02 0.111E+02 0.247E+02 0.102E+01 -.818E+00 0.126E+01 0.115E-01 -.421E-02 -.664E-02
0.602E+02 0.357E+02 0.605E+02 -.534E+02 -.362E+02 -.541E+02 -.690E+01 0.572E+00 -.644E+01 0.132E-01 -.583E-02 0.157E-03
0.106E+02 -.920E+02 -.993E+02 -.111E+02 0.931E+02 0.102E+03 0.562E+00 -.109E+01 -.219E+01 -.324E-02 0.109E-02 0.495E-03
0.988E+02 -.652E+01 0.234E+02 -.101E+03 0.680E+01 -.234E+02 0.236E+01 -.274E+00 0.483E-01 -.967E-04 -.330E-03 0.166E-02
-.263E+02 0.135E+03 -.129E+02 0.268E+02 -.137E+03 0.131E+02 -.505E+00 0.202E+01 -.199E+00 -.353E-02 -.447E-04 0.454E-03
-.541E+02 0.218E+01 0.120E+03 0.541E+02 -.253E+01 -.122E+03 0.178E-01 0.355E+00 0.207E+01 0.276E-02 -.588E-03 -.401E-03
-.861E+02 -.600E+02 -.363E+02 0.880E+02 0.603E+02 0.367E+02 -.184E+01 -.290E+00 -.397E+00 0.983E-03 -.205E-02 -.257E-02
0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.497E+02 0.125E+03 0.526E+00 0.639E+00 -.234E+01 0.262E-02 -.527E-03 0.129E-03
-.114E+03 -.950E+02 0.779E+02 0.149E+03 0.897E+02 -.648E+02 -.353E+02 0.527E+01 -.131E+02 -.194E-01 0.218E-02 -.329E-02
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.380E+00 -.101E-02 -.381E-04 0.316E-03
-.205E+02 -.691E+01 -.457E+02 0.224E+02 0.643E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 -.104E-02 0.317E-03 0.606E-03
0.182E+02 -.383E+02 0.422E+01 -.190E+02 0.413E+02 -.427E+01 0.800E+00 -.299E+01 0.494E-01 -.667E-03 -.174E-03 0.189E-03
0.183E+02 0.180E+02 -.269E+02 -.199E+02 -.194E+02 0.292E+02 0.156E+01 0.145E+01 -.226E+01 -.100E-03 0.560E-04 0.214E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.806E+00 0.127E+01 0.266E+01 -.891E-03 0.483E-04 0.400E-03
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.546E+00 0.234E+01 -.703E-03 0.508E-03 -.306E-03
0.207E+02 0.408E+02 0.371E+00 -.230E+02 -.429E+02 -.530E+00 0.234E+01 0.200E+01 0.160E+00 -.846E-03 0.301E-03 0.982E-04
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.439E+00 -.265E+01 -.111E-02 -.175E-03 0.502E-03
0.234E+02 -.359E+02 0.961E+02 -.261E+02 0.380E+02 -.104E+03 0.275E+01 -.206E+01 0.749E+01 -.127E-02 0.217E-03 -.310E-03
-.113E+02 -.336E+02 0.358E+02 0.120E+02 0.361E+02 -.374E+02 -.777E+00 -.251E+01 0.159E+01 0.747E-03 -.234E-03 0.201E-03
-.203E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 0.947E-03 0.278E-03 -.312E-03
-.189E+02 -.149E+02 0.282E+02 0.203E+02 0.154E+02 -.309E+02 -.142E+01 -.524E+00 0.262E+01 -.736E-04 0.292E-03 -.737E-03
-.222E+02 0.181E+02 -.279E+02 0.239E+02 -.200E+02 0.296E+02 -.172E+01 0.189E+01 -.173E+01 0.611E-03 -.601E-03 -.148E-02
-.435E+01 -.403E+02 -.225E+02 0.409E+01 0.429E+02 0.239E+02 0.240E+00 -.266E+01 -.147E+01 0.107E-02 -.241E-03 -.114E-03
0.280E+02 -.152E+02 -.259E+02 -.306E+02 0.168E+02 0.264E+02 0.258E+01 -.159E+01 -.462E+00 0.108E-02 0.661E-03 0.357E-04
-.124E+02 0.374E+01 -.446E+02 0.141E+02 -.349E+01 0.471E+02 -.170E+01 -.249E+00 -.249E+01 0.875E-03 -.270E-03 -.978E-04
0.889E+01 0.443E+02 -.134E+02 -.961E+01 -.472E+02 0.131E+02 0.719E+00 0.295E+01 0.363E+00 0.851E-03 -.168E-05 0.143E-03
0.332E+02 0.703E+02 0.387E+02 -.360E+02 -.764E+02 -.415E+02 0.279E+01 0.612E+01 0.277E+01 0.117E-02 -.126E-02 -.229E-03
0.508E+02 -.478E+02 0.124E+01 -.559E+02 0.529E+02 -.243E+00 0.504E+01 -.511E+01 -.100E+01 0.375E-03 0.436E-03 0.302E-04
-----------------------------------------------------------------------------------------------
0.309E+02 -.435E+01 0.150E+02 -.142E-13 0.711E-14 -.588E-13 -.308E+02 0.436E+01 -.150E+02 -.117E-01 -.982E-02 -.658E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78732 5.86183 6.26482 0.054404 0.002622 -0.007443
11.68538 5.60748 6.56373 -0.036921 0.002326 0.008449
9.42114 5.08515 4.96384 -0.054904 0.030881 0.004319
4.81430 7.24198 6.51789 -0.004392 -0.008410 -0.003167
2.06294 5.98746 5.97899 -0.013447 0.004056 -0.000091
4.45034 4.23758 6.33601 0.009250 0.007449 0.002006
11.11081 5.38702 4.92767 0.017269 0.001447 -0.002000
13.23035 6.33171 6.91193 -0.006035 0.000373 0.021519
10.73305 4.98532 7.89427 -0.002801 -0.003668 -0.000815
5.90905 7.48261 5.28786 0.010155 0.010578 -0.035447
3.92508 8.42736 6.69147 0.012264 -0.003829 -0.002327
5.69163 7.00900 7.69606 0.013130 -0.002540 -0.003236
1.69123 7.43196 5.95543 0.009555 0.004430 -0.000580
1.31936 5.28923 7.06559 0.001197 -0.002188 -0.009367
1.68289 5.36157 4.67583 0.012093 -0.004408 -0.006374
5.38081 3.97153 5.19776 0.005860 -0.009060 -0.000035
3.30306 3.28456 6.25425 0.006585 -0.006526 0.000668
5.19045 4.02804 7.61527 0.014673 -0.001816 -0.000876
5.55640 7.72471 4.41532 0.027034 -0.011408 0.033152
11.49297 6.61443 4.16400 -0.009640 -0.003051 0.000123
11.72478 4.18673 4.28114 -0.018760 -0.001921 0.002827
13.93523 6.57674 5.61376 0.006033 -0.011517 0.005690
14.05778 5.41650 7.74938 -0.011254 0.010436 0.018767
13.10861 7.63550 7.63468 -0.016598 0.007940 -0.005750
9.47935 5.76340 8.12023 -0.012845 -0.007711 -0.003432
11.59169 5.12256 9.11421 -0.015266 0.004096 -0.001132
10.38584 3.54403 7.71561 -0.006638 -0.001149 -0.003468
9.03011 4.23482 4.57152 -0.004496 0.012396 -0.007884
8.71455 5.80479 5.09852 0.014492 -0.019830 -0.004098
-----------------------------------------------------------------------------------
total drift: 0.006027 0.000007 0.000766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4994359122 eV
energy without entropy= -134.5145204351 energy(sigma->0) = -134.50446409
d Force = 0.1922344E-03[ 0.188E-03, 0.196E-03] d Energy = 0.1950158E-03-0.278E-05
d Force =-0.1719887E-02[-0.173E-02,-0.171E-02] d Ewald =-0.1719848E-02-0.383E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.838E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.8633
eigenvalue spectrum of G is 30.3143 17.2313 17.2313 9.1534 7.4601 7.4601 2.8069 2.8069 1.6684 1.6684
0.8885 1.5668 1.5668 0.0850 1.0414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5794928E-03 (-0.5385302E-02)
number of electron 64.0000019 magnetization
augmentation part 0.4914606 magnetization
free energy = -0.134500008579E+03 energy without entropy= -0.134515138600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.7033134E-04 (-0.1041744E-03)
number of electron 64.0000019 magnetization
augmentation part 0.4916170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
1.0842
free energy = -0.134500078910E+03 energy without entropy= -0.134515185317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 339
total energy-change (2. order) : 0.1129297E-04 (-0.2106315E-05)
number of electron 64.0000019 magnetization
augmentation part 0.4916623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7296
1.0133 2.4460
free energy = -0.134500067617E+03 energy without entropy= -0.134515175207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2103703E-05 (-0.3127700E-05)
number of electron 64.0000019 magnetization
augmentation part 0.4916623 magnetization
free energy = -0.134500065513E+03 energy without entropy= -0.134515200772E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3320 2 -71.9421 3 -72.2329 4 -93.2306 5 -92.8925
6 -93.0067 7 -92.7668 8 -92.6855 9 -92.6300 10 -80.0741
11 -40.1027 12 -40.0493 13 -40.1474 14 -39.9980 15 -40.0116
16 -40.1294 17 -40.2620 18 -40.1550 19 -44.4092 20 -39.6807
21 -39.7085 22 -39.9902 23 -39.8229 24 -39.8204 25 -39.7420
26 -39.8016 27 -39.7868 28 -42.9376 29 -42.8409
E-fermi : -5.0847 XC(G=0): -1.8795 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4412 2.00000
2 -20.4001 2.00000
3 -20.1026 2.00000
4 -19.6224 2.00000
5 -13.4839 2.00000
6 -12.9871 2.00000
7 -12.7970 2.00000
8 -12.6906 2.00000
9 -12.1377 2.00000
10 -11.4136 2.00000
11 -11.2462 2.00000
12 -10.7066 2.00000
13 -9.4070 2.00000
14 -9.2740 2.00000
15 -9.0528 2.00000
16 -8.8895 2.00000
17 -8.6694 2.00000
18 -8.4481 2.00000
19 -8.1456 2.00000
20 -8.0438 2.00000
21 -7.7953 2.00000
22 -7.6411 2.00000
23 -7.4110 2.00000
24 -7.3128 2.00000
25 -7.2707 2.00000
26 -7.2131 2.00000
27 -7.1345 2.00000
28 -6.9680 2.00000
29 -6.8030 2.00000
30 -5.7737 2.00001
31 -5.5038 2.01160
32 -5.2482 1.98878
33 -0.5713 -0.00000
34 -0.2955 -0.00000
35 -0.0430 -0.00000
36 0.0438 -0.00000
37 0.1351 -0.00000
38 0.4376 0.00000
39 0.5107 0.00000
40 0.6593 0.00000
41 0.7154 0.00000
42 0.8011 0.00000
43 0.8668 0.00000
44 0.9407 0.00000
45 1.0560 0.00000
46 1.1434 0.00000
47 1.1985 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4411 2.00000
2 -20.4001 2.00000
3 -20.1025 2.00000
4 -19.6224 2.00000
5 -13.4838 2.00000
6 -12.9870 2.00000
7 -12.7970 2.00000
8 -12.6906 2.00000
9 -12.1376 2.00000
10 -11.4133 2.00000
11 -11.2460 2.00000
12 -10.7065 2.00000
13 -9.4069 2.00000
14 -9.2739 2.00000
15 -9.0528 2.00000
16 -8.8894 2.00000
17 -8.6693 2.00000
18 -8.4480 2.00000
19 -8.1455 2.00000
20 -8.0437 2.00000
21 -7.7953 2.00000
22 -7.6411 2.00000
23 -7.4108 2.00000
24 -7.3127 2.00000
25 -7.2707 2.00000
26 -7.2130 2.00000
27 -7.1343 2.00000
28 -6.9678 2.00000
29 -6.8030 2.00000
30 -5.7735 2.00001
31 -5.5035 2.01166
32 -5.2480 1.98840
33 -0.5753 -0.00000
34 -0.2144 -0.00000
35 -0.0376 -0.00000
36 0.0754 -0.00000
37 0.1280 -0.00000
38 0.4484 0.00000
39 0.4892 0.00000
40 0.6616 0.00000
41 0.7410 0.00000
42 0.7962 0.00000
43 0.8935 0.00000
44 0.9357 0.00000
45 0.9657 0.00000
46 1.0177 0.00000
47 1.1210 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4411 2.00000
2 -20.4000 2.00000
3 -20.1025 2.00000
4 -19.6224 2.00000
5 -13.4837 2.00000
6 -12.9870 2.00000
7 -12.7969 2.00000
8 -12.6906 2.00000
9 -12.1376 2.00000
10 -11.4135 2.00000
11 -11.2461 2.00000
12 -10.7065 2.00000
13 -9.4069 2.00000
14 -9.2740 2.00000
15 -9.0528 2.00000
16 -8.8894 2.00000
17 -8.6693 2.00000
18 -8.4480 2.00000
19 -8.1456 2.00000
20 -8.0437 2.00000
21 -7.7952 2.00000
22 -7.6411 2.00000
23 -7.4109 2.00000
24 -7.3128 2.00000
25 -7.2708 2.00000
26 -7.2131 2.00000
27 -7.1344 2.00000
28 -6.9679 2.00000
29 -6.8029 2.00000
30 -5.7733 2.00001
31 -5.5033 2.01171
32 -5.2480 1.98825
33 -0.5784 -0.00000
34 -0.2757 -0.00000
35 0.0061 -0.00000
36 0.0916 -0.00000
37 0.1602 -0.00000
38 0.3647 0.00000
39 0.5402 0.00000
40 0.6000 0.00000
41 0.6945 0.00000
42 0.7539 0.00000
43 0.8826 0.00000
44 0.9790 0.00000
45 1.0285 0.00000
46 1.1501 0.00000
47 1.1753 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4410 2.00000
2 -20.4000 2.00000
3 -20.1025 2.00000
4 -19.6223 2.00000
5 -13.4837 2.00000
6 -12.9870 2.00000
7 -12.7968 2.00000
8 -12.6906 2.00000
9 -12.1376 2.00000
10 -11.4132 2.00000
11 -11.2459 2.00000
12 -10.7063 2.00000
13 -9.4068 2.00000
14 -9.2738 2.00000
15 -9.0527 2.00000
16 -8.8893 2.00000
17 -8.6692 2.00000
18 -8.4480 2.00000
19 -8.1454 2.00000
20 -8.0436 2.00000
21 -7.7953 2.00000
22 -7.6411 2.00000
23 -7.4107 2.00000
24 -7.3127 2.00000
25 -7.2707 2.00000
26 -7.2131 2.00000
27 -7.1343 2.00000
28 -6.9678 2.00000
29 -6.8029 2.00000
30 -5.7733 2.00001
31 -5.5032 2.01173
32 -5.2478 1.98784
33 -0.5816 -0.00000
34 -0.2073 -0.00000
35 0.0029 -0.00000
36 0.0996 -0.00000
37 0.2214 -0.00000
38 0.4130 0.00000
39 0.5012 0.00000
40 0.6137 0.00000
41 0.6751 0.00000
42 0.8280 0.00000
43 0.8522 0.00000
44 0.9424 0.00000
45 1.0086 0.00000
46 1.0182 0.00000
47 1.0760 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
0.000 0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.529 -3.448 -0.022 0.008 0.006 0.005 -0.004 -0.003
-3.448 1.656 0.030 -0.002 -0.003 -0.004 0.003 0.002
-0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.008 -0.002 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.006 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2147.45551 -225.54483 -239.14386 230.24042 -64.00863 11.95204
Hartree 2491.82082 484.46557 446.73587 131.93556 -50.41525 3.50270
E(xc) -230.20098 -230.93070 -230.84386 0.21207 -0.01002 0.11637
Local -5279.22589 -913.62392 -860.89488 -358.24191 115.66522 -10.22222
n-local 108.58968 106.86497 104.66213 1.33540 0.61747 0.26510
augment -20.33184 -20.08829 -20.94448 0.06079 0.18925 -0.27220
Kinetic 773.89536 790.02660 791.69555 -5.35186 -2.05333 -5.40255
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5280518 -3.3613008 -3.2642429 0.1904569 -0.0152865 -0.0607552
in kB -1.8751793 -2.4932407 -2.4212482 0.1412712 -0.0113387 -0.0450651
external PRESSURE = -2.2632227 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.214E+02 -.152E+02 -.345E+02 -.199E+02 0.153E+02 -.771E-01 -.144E+01 -.158E+00 0.560E-02 -.521E-04 0.197E-02
-.316E+02 -.102E+02 -.259E+02 0.306E+02 0.110E+02 0.246E+02 0.101E+01 -.797E+00 0.127E+01 -.672E-02 0.950E-03 -.786E-03
0.602E+02 0.357E+02 0.605E+02 -.534E+02 -.363E+02 -.540E+02 -.689E+01 0.592E+00 -.650E+01 -.470E-02 0.610E-02 0.323E-02
0.105E+02 -.920E+02 -.992E+02 -.111E+02 0.931E+02 0.101E+03 0.576E+00 -.110E+01 -.220E+01 0.213E-02 -.117E-02 -.615E-03
0.989E+02 -.656E+01 0.234E+02 -.101E+03 0.683E+01 -.235E+02 0.235E+01 -.270E+00 0.302E-01 0.857E-03 0.706E-04 0.413E-04
-.263E+02 0.135E+03 -.129E+02 0.268E+02 -.137E+03 0.131E+02 -.510E+00 0.203E+01 -.205E+00 0.187E-02 0.793E-03 0.132E-03
-.541E+02 0.212E+01 0.120E+03 0.541E+02 -.249E+01 -.122E+03 0.126E-01 0.370E+00 0.207E+01 -.395E-03 0.125E-02 0.135E-02
-.862E+02 -.600E+02 -.364E+02 0.880E+02 0.603E+02 0.368E+02 -.184E+01 -.288E+00 -.401E+00 -.156E-02 0.812E-03 0.108E-02
0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.497E+02 0.125E+03 0.530E+00 0.641E+00 -.235E+01 -.999E-03 0.956E-03 -.107E-02
-.114E+03 -.950E+02 0.779E+02 0.149E+03 0.898E+02 -.648E+02 -.353E+02 0.525E+01 -.131E+02 0.159E-01 0.770E-03 -.773E-02
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.381E+00 0.230E-03 0.371E-04 0.384E-04
-.205E+02 -.691E+01 -.456E+02 0.224E+02 0.643E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 0.360E-03 -.226E-03 -.915E-04
0.182E+02 -.383E+02 0.421E+01 -.190E+02 0.413E+02 -.426E+01 0.801E+00 -.298E+01 0.487E-01 0.210E-03 0.242E-04 0.985E-05
0.183E+02 0.180E+02 -.269E+02 -.199E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 0.360E-03 0.807E-04 -.870E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.805E+00 0.127E+01 0.266E+01 0.285E-03 -.128E-04 0.599E-05
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.549E+00 0.234E+01 0.435E-03 -.605E-05 0.423E-04
0.207E+02 0.408E+02 0.361E+00 -.231E+02 -.428E+02 -.519E+00 0.234E+01 0.200E+01 0.159E+00 0.360E-03 -.165E-03 -.172E-04
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.439E+00 -.265E+01 0.368E-03 0.118E-03 -.150E-03
0.234E+02 -.359E+02 0.961E+02 -.261E+02 0.379E+02 -.104E+03 0.275E+01 -.206E+01 0.750E+01 0.157E-02 -.395E-03 0.106E-02
-.113E+02 -.336E+02 0.358E+02 0.120E+02 0.361E+02 -.374E+02 -.778E+00 -.251E+01 0.159E+01 -.434E-03 0.163E-03 0.703E-04
-.203E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 -.194E-03 0.127E-03 0.663E-04
-.189E+02 -.149E+02 0.282E+02 0.203E+02 0.154E+02 -.308E+02 -.142E+01 -.519E+00 0.261E+01 -.308E-03 0.195E-03 0.152E-03
-.222E+02 0.181E+02 -.279E+02 0.240E+02 -.200E+02 0.297E+02 -.171E+01 0.189E+01 -.173E+01 -.350E-03 0.232E-03 0.239E-03
-.435E+01 -.403E+02 -.224E+02 0.409E+01 0.430E+02 0.239E+02 0.241E+00 -.266E+01 -.147E+01 -.348E-03 -.312E-04 0.216E-03
0.280E+02 -.151E+02 -.259E+02 -.305E+02 0.167E+02 0.264E+02 0.258E+01 -.159E+01 -.462E+00 -.316E-03 0.672E-04 -.112E-03
-.124E+02 0.373E+01 -.446E+02 0.141E+02 -.348E+01 0.471E+02 -.170E+01 -.250E+00 -.249E+01 -.151E-03 0.178E-03 0.151E-03
0.887E+01 0.443E+02 -.134E+02 -.959E+01 -.472E+02 0.131E+02 0.718E+00 0.295E+01 0.364E+00 -.355E-03 0.127E-03 -.130E-04
0.331E+02 0.703E+02 0.388E+02 -.359E+02 -.763E+02 -.416E+02 0.279E+01 0.611E+01 0.278E+01 -.749E-03 0.606E-04 -.506E-04
0.508E+02 -.478E+02 0.125E+01 -.558E+02 0.529E+02 -.260E+00 0.504E+01 -.511E+01 -.998E+00 -.302E-03 0.369E-03 0.175E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.443E+01 0.151E+02 0.213E-13 -.107E-12 -.757E-13 -.309E+02 0.442E+01 -.151E+02 0.126E-01 0.114E-01 -.702E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78837 5.86175 6.26515 0.064906 -0.000027 -0.011171
11.68441 5.60738 6.56363 -0.039201 0.004524 0.019653
9.42015 5.08574 4.96426 -0.063821 0.022738 -0.002584
4.81558 7.24193 6.51746 0.004280 -0.012029 -0.005158
2.06458 5.98767 5.97889 -0.023254 0.000698 -0.011241
4.45166 4.23740 6.33588 0.005919 0.006794 0.002840
11.10993 5.38734 4.92779 0.010250 0.002328 -0.002946
13.22878 6.33197 6.91305 0.002275 0.000371 0.016050
10.73171 4.98521 7.89425 -0.003589 -0.006512 -0.005253
5.91035 7.48273 5.28714 0.001459 0.005046 -0.020663
3.92637 8.42706 6.69144 0.011110 -0.001207 -0.002637
5.69308 7.00870 7.69569 0.012205 -0.001264 -0.006415
1.69264 7.43211 5.95557 0.010318 0.004864 -0.001297
1.32021 5.28928 7.06436 -0.001590 -0.004643 -0.002729
1.68439 5.36134 4.67545 0.014781 0.000202 -0.001552
5.38185 3.97020 5.19759 0.004672 -0.005864 0.000056
3.30420 3.28440 6.25448 0.007710 -0.004950 0.001263
5.19207 4.02815 7.61493 0.015010 -0.001807 -0.000068
5.55818 7.72447 4.41445 0.023054 -0.009354 0.027582
11.49246 6.61434 4.16365 -0.008450 -0.002668 0.000697
11.72274 4.18663 4.28195 -0.014535 -0.006824 -0.001581
13.93568 6.57494 5.61547 0.004491 -0.009973 0.006236
14.05565 5.41781 7.75207 -0.011021 0.009054 0.020727
13.10661 7.63649 7.63411 -0.017318 0.010277 -0.005028
9.47728 5.76236 8.12018 -0.009871 -0.007805 -0.004637
11.59003 5.12307 9.11429 -0.014846 0.003974 -0.001061
10.38514 3.54361 7.71512 -0.005161 0.002283 -0.001908
9.02892 4.23599 4.57000 0.001917 0.024293 -0.002578
8.71351 5.80557 5.09872 0.018298 -0.022521 -0.004600
-----------------------------------------------------------------------------------
total drift: 0.002673 -0.004076 0.000948
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5000655134 eV
energy without entropy= -134.5152007719 energy(sigma->0) = -134.50511060
d Force = 0.6150663E-03[ 0.578E-03, 0.653E-03] d Energy = 0.6296012E-03-0.145E-04
d Force =-0.2467724E-01[-0.247E-01,-0.247E-01] d Ewald =-0.2467720E-01-0.453E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.901E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.1980
eigenvalue spectrum of G is 33.4605 12.0090 10.6311 10.6311 6.3361 6.3361 2.3933 2.3933 2.8725 0.8892
1.3185 1.3185 0.1864 1.0971 1.0971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 383
total energy-change (2. order) :-0.1790679E-03 (-0.6490528E-03)
number of electron 64.0000018 magnetization
augmentation part 0.4915195 magnetization
free energy = -0.134500246685E+03 energy without entropy= -0.134515367146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8413500E-05 (-0.1242926E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4916128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0196
1.0196
free energy = -0.134500255099E+03 energy without entropy= -0.134515367875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 321
total energy-change (2. order) : 0.1048106E-05 (-0.2820279E-06)
number of electron 64.0000018 magnetization
augmentation part 0.4916128 magnetization
free energy = -0.134500254050E+03 energy without entropy= -0.134515377858E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3323 2 -71.9427 3 -72.2335 4 -93.2306 5 -92.8926
6 -93.0064 7 -92.7669 8 -92.6854 9 -92.6297 10 -80.0777
11 -40.1014 12 -40.0503 13 -40.1471 14 -39.9974 15 -40.0116
16 -40.1296 17 -40.2610 18 -40.1552 19 -44.4099 20 -39.6808
21 -39.7075 22 -39.9893 23 -39.8223 24 -39.8211 25 -39.7425
26 -39.8004 27 -39.7871 28 -42.9376 29 -42.8427
E-fermi : -5.0851 XC(G=0): -1.8794 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4428 2.00000
2 -20.4010 2.00000
3 -20.1027 2.00000
4 -19.6227 2.00000
5 -13.4851 2.00000
6 -12.9871 2.00000
7 -12.7970 2.00000
8 -12.6906 2.00000
9 -12.1383 2.00000
10 -11.4141 2.00000
11 -11.2462 2.00000
12 -10.7069 2.00000
13 -9.4069 2.00000
14 -9.2742 2.00000
15 -9.0531 2.00000
16 -8.8898 2.00000
17 -8.6700 2.00000
18 -8.4478 2.00000
19 -8.1461 2.00000
20 -8.0440 2.00000
21 -7.7954 2.00000
22 -7.6406 2.00000
23 -7.4109 2.00000
24 -7.3129 2.00000
25 -7.2708 2.00000
26 -7.2131 2.00000
27 -7.1347 2.00000
28 -6.9678 2.00000
29 -6.8038 2.00000
30 -5.7740 2.00001
31 -5.5044 2.01155
32 -5.2486 1.98883
33 -0.5715 -0.00000
34 -0.2956 -0.00000
35 -0.0431 -0.00000
36 0.0441 -0.00000
37 0.1352 -0.00000
38 0.4377 0.00000
39 0.5107 0.00000
40 0.6591 0.00000
41 0.7151 0.00000
42 0.8015 0.00000
43 0.8668 0.00000
44 0.9406 0.00000
45 1.0563 0.00000
46 1.1437 0.00000
47 1.1985 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4427 2.00000
2 -20.4010 2.00000
3 -20.1027 2.00000
4 -19.6226 2.00000
5 -13.4850 2.00000
6 -12.9871 2.00000
7 -12.7970 2.00000
8 -12.6906 2.00000
9 -12.1382 2.00000
10 -11.4138 2.00000
11 -11.2460 2.00000
12 -10.7068 2.00000
13 -9.4068 2.00000
14 -9.2741 2.00000
15 -9.0531 2.00000
16 -8.8898 2.00000
17 -8.6698 2.00000
18 -8.4477 2.00000
19 -8.1460 2.00000
20 -8.0440 2.00000
21 -7.7955 2.00000
22 -7.6407 2.00000
23 -7.4107 2.00000
24 -7.3129 2.00000
25 -7.2708 2.00000
26 -7.2129 2.00000
27 -7.1345 2.00000
28 -6.9676 2.00000
29 -6.8038 2.00000
30 -5.7738 2.00001
31 -5.5041 2.01161
32 -5.2484 1.98844
33 -0.5754 -0.00000
34 -0.2146 -0.00000
35 -0.0377 -0.00000
36 0.0755 -0.00000
37 0.1282 -0.00000
38 0.4483 0.00000
39 0.4893 0.00000
40 0.6614 0.00000
41 0.7408 0.00000
42 0.7969 0.00000
43 0.8935 0.00000
44 0.9358 0.00000
45 0.9661 0.00000
46 1.0181 0.00000
47 1.1209 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4427 2.00000
2 -20.4010 2.00000
3 -20.1027 2.00000
4 -19.6226 2.00000
5 -13.4850 2.00000
6 -12.9871 2.00000
7 -12.7970 2.00000
8 -12.6906 2.00000
9 -12.1382 2.00000
10 -11.4139 2.00000
11 -11.2460 2.00000
12 -10.7068 2.00000
13 -9.4068 2.00000
14 -9.2741 2.00000
15 -9.0530 2.00000
16 -8.8897 2.00000
17 -8.6698 2.00000
18 -8.4478 2.00000
19 -8.1460 2.00000
20 -8.0439 2.00000
21 -7.7953 2.00000
22 -7.6406 2.00000
23 -7.4108 2.00000
24 -7.3129 2.00000
25 -7.2709 2.00000
26 -7.2131 2.00000
27 -7.1346 2.00000
28 -6.9678 2.00000
29 -6.8037 2.00000
30 -5.7735 2.00001
31 -5.5039 2.01166
32 -5.2484 1.98829
33 -0.5786 -0.00000
34 -0.2758 -0.00000
35 0.0061 -0.00000
36 0.0917 -0.00000
37 0.1605 -0.00000
38 0.3645 0.00000
39 0.5404 0.00000
40 0.6001 0.00000
41 0.6944 0.00000
42 0.7537 0.00000
43 0.8825 0.00000
44 0.9794 0.00000
45 1.0287 0.00000
46 1.1505 0.00000
47 1.1749 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4426 2.00000
2 -20.4010 2.00000
3 -20.1027 2.00000
4 -19.6226 2.00000
5 -13.4849 2.00000
6 -12.9870 2.00000
7 -12.7969 2.00000
8 -12.6906 2.00000
9 -12.1382 2.00000
10 -11.4137 2.00000
11 -11.2459 2.00000
12 -10.7066 2.00000
13 -9.4068 2.00000
14 -9.2740 2.00000
15 -9.0530 2.00000
16 -8.8896 2.00000
17 -8.6698 2.00000
18 -8.4477 2.00000
19 -8.1458 2.00000
20 -8.0439 2.00000
21 -7.7955 2.00000
22 -7.6406 2.00000
23 -7.4106 2.00000
24 -7.3128 2.00000
25 -7.2708 2.00000
26 -7.2131 2.00000
27 -7.1345 2.00000
28 -6.9677 2.00000
29 -6.8037 2.00000
30 -5.7735 2.00001
31 -5.5038 2.01168
32 -5.2482 1.98789
33 -0.5817 -0.00000
34 -0.2075 -0.00000
35 0.0028 -0.00000
36 0.0997 -0.00000
37 0.2217 -0.00000
38 0.4128 0.00000
39 0.5012 0.00000
40 0.6137 0.00000
41 0.6751 0.00000
42 0.8278 0.00000
43 0.8525 0.00000
44 0.9429 0.00000
45 1.0090 0.00000
46 1.0179 0.00000
47 1.0760 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
13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.006 0.007 0.005 -0.004 -0.003
-3.448 1.656 0.030 -0.001 -0.003 -0.004 0.002 0.002
-0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.006 -0.001 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.007 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2147.46232 -225.55937 -239.08652 230.12840 -64.03338 11.95734
Hartree 2491.84700 484.48040 446.76502 131.84580 -50.44918 3.51190
E(xc) -230.20032 -230.93009 -230.84267 0.21187 -0.00998 0.11652
Local -5279.26182 -913.62783 -860.96410 -358.04358 115.72429 -10.23400
n-local 108.59020 106.86290 104.65716 1.33627 0.62173 0.26359
augment -20.33081 -20.08697 -20.94386 0.06078 0.18930 -0.27188
Kinetic 773.90430 790.04310 791.69504 -5.34656 -2.06003 -5.40550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5198589 -3.3485685 -3.2506288 0.1929835 -0.0172474 -0.0620354
in kB -1.8691022 -2.4837965 -2.4111499 0.1431453 -0.0127933 -0.0460147
external PRESSURE = -2.2546829 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.213E+02 -.152E+02 -.346E+02 -.199E+02 0.154E+02 -.686E-01 -.144E+01 -.175E+00 -.521E-02 0.327E-02 -.689E-02
-.317E+02 -.102E+02 -.259E+02 0.306E+02 0.110E+02 0.246E+02 0.997E+00 -.783E+00 0.127E+01 0.321E-02 0.599E-02 -.400E-02
0.602E+02 0.357E+02 0.604E+02 -.534E+02 -.363E+02 -.539E+02 -.689E+01 0.609E+00 -.653E+01 0.402E-02 -.912E-03 -.683E-02
0.105E+02 -.920E+02 -.992E+02 -.111E+02 0.931E+02 0.101E+03 0.577E+00 -.110E+01 -.221E+01 -.154E-02 0.112E-02 -.365E-03
0.989E+02 -.658E+01 0.234E+02 -.101E+03 0.685E+01 -.235E+02 0.235E+01 -.264E+00 0.314E-01 0.521E-03 0.649E-03 -.360E-03
-.263E+02 0.135E+03 -.129E+02 0.268E+02 -.137E+03 0.131E+02 -.508E+00 0.203E+01 -.208E+00 -.169E-02 0.719E-03 -.779E-03
-.541E+02 0.207E+01 0.120E+03 0.541E+02 -.245E+01 -.122E+03 0.204E-01 0.378E+00 0.207E+01 0.173E-02 0.160E-02 -.141E-02
-.862E+02 -.600E+02 -.364E+02 0.880E+02 0.603E+02 0.368E+02 -.184E+01 -.290E+00 -.399E+00 -.420E-03 0.701E-04 -.108E-02
0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.497E+02 0.125E+03 0.529E+00 0.643E+00 -.235E+01 0.198E-02 0.116E-02 0.827E-03
-.114E+03 -.950E+02 0.779E+02 0.149E+03 0.898E+02 -.648E+02 -.353E+02 0.526E+01 -.131E+02 -.626E-02 0.558E-02 0.341E-02
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.382E+00 -.428E-03 -.986E-05 0.756E-04
-.205E+02 -.691E+01 -.456E+02 0.224E+02 0.643E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 -.621E-03 0.400E-03 0.333E-03
0.182E+02 -.383E+02 0.421E+01 -.190E+02 0.413E+02 -.426E+01 0.801E+00 -.298E+01 0.482E-01 -.262E-03 -.191E-03 -.143E-03
0.183E+02 0.180E+02 -.269E+02 -.199E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 0.232E-03 -.600E-04 0.248E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.805E+00 0.128E+01 0.266E+01 -.509E-03 0.265E-03 -.364E-04
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.550E+00 0.234E+01 -.429E-03 0.428E-03 -.334E-03
0.207E+02 0.408E+02 0.361E+00 -.231E+02 -.429E+02 -.519E+00 0.234E+01 0.200E+01 0.159E+00 -.646E-03 0.283E-03 -.803E-04
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.439E+00 -.265E+01 -.760E-03 0.573E-04 0.323E-03
0.233E+02 -.359E+02 0.961E+02 -.261E+02 0.380E+02 -.104E+03 0.274E+01 -.206E+01 0.750E+01 -.757E-03 0.388E-03 -.249E-03
-.113E+02 -.336E+02 0.358E+02 0.121E+02 0.361E+02 -.374E+02 -.778E+00 -.251E+01 0.159E+01 0.258E-03 -.126E-03 -.586E-04
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 0.880E-03 0.442E-03 -.532E-03
-.189E+02 -.148E+02 0.282E+02 0.203E+02 0.153E+02 -.308E+02 -.142E+01 -.517E+00 0.261E+01 -.230E-03 0.562E-03 -.540E-03
-.223E+02 0.181E+02 -.279E+02 0.240E+02 -.200E+02 0.297E+02 -.172E+01 0.189E+01 -.173E+01 -.311E-04 -.584E-03 -.669E-03
-.434E+01 -.403E+02 -.224E+02 0.408E+01 0.430E+02 0.239E+02 0.241E+00 -.266E+01 -.147E+01 0.614E-03 -.280E-03 0.392E-04
0.280E+02 -.151E+02 -.259E+02 -.305E+02 0.167E+02 0.264E+02 0.258E+01 -.159E+01 -.461E+00 0.754E-03 0.772E-03 0.400E-03
-.124E+02 0.372E+01 -.446E+02 0.141E+02 -.347E+01 0.471E+02 -.170E+01 -.251E+00 -.249E+01 0.836E-03 0.796E-05 -.923E-04
0.886E+01 0.443E+02 -.134E+02 -.959E+01 -.472E+02 0.131E+02 0.717E+00 0.295E+01 0.365E+00 0.613E-03 -.204E-04 0.412E-03
0.331E+02 0.702E+02 0.389E+02 -.359E+02 -.763E+02 -.417E+02 0.279E+01 0.610E+01 0.278E+01 0.369E-03 -.355E-03 -.763E-03
0.508E+02 -.478E+02 0.128E+01 -.558E+02 0.529E+02 -.287E+00 0.504E+01 -.511E+01 -.996E+00 0.499E-04 0.515E-03 -.712E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.450E+01 0.152E+02 0.107E-12 0.639E-13 0.226E-13 -.308E+02 0.447E+01 -.152E+02 -.372E-02 0.217E-01 -.198E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78866 5.86164 6.26556 0.067313 0.000902 -0.011487
11.68425 5.60710 6.56380 -0.041715 0.006226 0.018082
9.41986 5.08590 4.96457 -0.069259 0.026597 -0.000026
4.81604 7.24183 6.51733 0.001266 -0.011914 -0.004565
2.06491 5.98775 5.97887 -0.024359 0.001469 -0.010421
4.45203 4.23739 6.33589 0.006642 0.003423 0.002210
11.10953 5.38748 4.92791 0.015002 0.001429 -0.002213
13.22846 6.33209 6.91330 0.002739 -0.000743 0.016776
10.73125 4.98508 7.89418 -0.003543 -0.006384 -0.004073
5.91063 7.48256 5.28688 0.009630 0.006356 -0.027137
3.92679 8.42700 6.69136 0.011989 -0.001889 -0.002919
5.69355 7.00857 7.69545 0.013311 -0.001324 -0.005709
1.69303 7.43227 5.95571 0.010697 0.003722 -0.001943
1.31996 5.28943 7.06390 -0.001350 -0.005023 -0.001512
1.68495 5.36120 4.67556 0.014551 0.000610 -0.003042
5.38217 3.96990 5.19755 0.004041 -0.004899 0.000362
3.30473 3.28421 6.25451 0.007370 -0.004872 0.001651
5.19273 4.02813 7.61479 0.014716 -0.001831 -0.000126
5.55876 7.72450 4.41409 0.023344 -0.010222 0.031163
11.49229 6.61439 4.16366 -0.008898 -0.002939 0.001433
11.72189 4.18649 4.28223 -0.014307 -0.006606 -0.002138
13.93585 6.57434 5.61597 0.003931 -0.008960 0.005028
14.05563 5.41854 7.75273 -0.012601 0.008906 0.021392
13.10593 7.63683 7.63392 -0.017854 0.010341 -0.005402
9.47658 5.76198 8.11994 -0.009859 -0.007790 -0.005056
11.58925 5.12321 9.11447 -0.015754 0.003461 -0.001571
10.38479 3.54349 7.71484 -0.005574 0.001911 -0.001431
9.02879 4.23652 4.56945 0.000366 0.022420 -0.003071
8.71321 5.80580 5.09863 0.018161 -0.022379 -0.004253
-----------------------------------------------------------------------------------
total drift: 0.011435 -0.004332 0.000245
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5002540504 eV
energy without entropy= -134.5153778576 energy(sigma->0) = -134.50529532
d Force = 0.1867299E-03[ 0.187E-03, 0.187E-03] d Energy = 0.1885370E-03-0.181E-05
d Force =-0.4960096E-01[-0.495E-01,-0.497E-01] d Ewald =-0.4960097E-01 0.819E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.101E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.9569
eigenvalue spectrum of G is 28.9384 12.5476 12.5476 8.0032 5.7652 5.7652 2.8113 2.8113 2.0801 2.0801
2.2602 1.1328 0.3792 1.0210 1.2102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.6431343E-05 (-0.2508399E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4916063 magnetization
free energy = -0.134500248667E+03 energy without entropy= -0.134515386522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 299
total energy-change (2. order) :-0.6723567E-06 (-0.5630347E-06)
number of electron 64.0000018 magnetization
augmentation part 0.4916063 magnetization
free energy = -0.134500249340E+03 energy without entropy= -0.134515382730E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3327 2 -71.9430 3 -72.2329 4 -93.2307 5 -92.8927
6 -93.0062 7 -92.7670 8 -92.6854 9 -92.6295 10 -80.0767
11 -40.1023 12 -40.0499 13 -40.1472 14 -39.9975 15 -40.0120
16 -40.1291 17 -40.2611 18 -40.1547 19 -44.4095 20 -39.6813
21 -39.7081 22 -39.9897 23 -39.8222 24 -39.8208 25 -39.7417
26 -39.8009 27 -39.7863 28 -42.9380 29 -42.8416
E-fermi : -5.0851 XC(G=0): -1.8792 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4424 2.00000
2 -20.4008 2.00000
3 -20.1030 2.00000
4 -19.6228 2.00000
5 -13.4850 2.00000
6 -12.9870 2.00000
7 -12.7971 2.00000
8 -12.6905 2.00000
9 -12.1382 2.00000
10 -11.4138 2.00000
11 -11.2462 2.00000
12 -10.7069 2.00000
13 -9.4070 2.00000
14 -9.2742 2.00000
15 -9.0531 2.00000
16 -8.8899 2.00000
17 -8.6698 2.00000
18 -8.4478 2.00000
19 -8.1460 2.00000
20 -8.0440 2.00000
21 -7.7953 2.00000
22 -7.6406 2.00000
23 -7.4108 2.00000
24 -7.3128 2.00000
25 -7.2708 2.00000
26 -7.2132 2.00000
27 -7.1347 2.00000
28 -6.9677 2.00000
29 -6.8036 2.00000
30 -5.7741 2.00001
31 -5.5043 2.01159
32 -5.2486 1.98879
33 -0.5714 -0.00000
34 -0.2954 -0.00000
35 -0.0431 -0.00000
36 0.0441 -0.00000
37 0.1351 -0.00000
38 0.4377 0.00000
39 0.5108 0.00000
40 0.6591 0.00000
41 0.7152 0.00000
42 0.8015 0.00000
43 0.8668 0.00000
44 0.9406 0.00000
45 1.0562 0.00000
46 1.1437 0.00000
47 1.1983 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4422 2.00000
2 -20.4008 2.00000
3 -20.1030 2.00000
4 -19.6228 2.00000
5 -13.4849 2.00000
6 -12.9870 2.00000
7 -12.7971 2.00000
8 -12.6905 2.00000
9 -12.1381 2.00000
10 -11.4135 2.00000
11 -11.2460 2.00000
12 -10.7068 2.00000
13 -9.4069 2.00000
14 -9.2741 2.00000
15 -9.0531 2.00000
16 -8.8898 2.00000
17 -8.6697 2.00000
18 -8.4478 2.00000
19 -8.1458 2.00000
20 -8.0440 2.00000
21 -7.7954 2.00000
22 -7.6406 2.00000
23 -7.4106 2.00000
24 -7.3127 2.00000
25 -7.2707 2.00000
26 -7.2130 2.00000
27 -7.1345 2.00000
28 -6.9675 2.00000
29 -6.8036 2.00000
30 -5.7739 2.00001
31 -5.5040 2.01165
32 -5.2484 1.98840
33 -0.5754 -0.00000
34 -0.2145 -0.00000
35 -0.0377 -0.00000
36 0.0756 -0.00000
37 0.1279 -0.00000
38 0.4485 0.00000
39 0.4893 0.00000
40 0.6614 0.00000
41 0.7408 0.00000
42 0.7971 0.00000
43 0.8934 0.00000
44 0.9359 0.00000
45 0.9660 0.00000
46 1.0182 0.00000
47 1.1210 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4423 2.00000
2 -20.4008 2.00000
3 -20.1030 2.00000
4 -19.6228 2.00000
5 -13.4848 2.00000
6 -12.9870 2.00000
7 -12.7971 2.00000
8 -12.6905 2.00000
9 -12.1381 2.00000
10 -11.4137 2.00000
11 -11.2460 2.00000
12 -10.7068 2.00000
13 -9.4069 2.00000
14 -9.2742 2.00000
15 -9.0530 2.00000
16 -8.8897 2.00000
17 -8.6697 2.00000
18 -8.4478 2.00000
19 -8.1459 2.00000
20 -8.0439 2.00000
21 -7.7952 2.00000
22 -7.6406 2.00000
23 -7.4107 2.00000
24 -7.3128 2.00000
25 -7.2708 2.00000
26 -7.2132 2.00000
27 -7.1347 2.00000
28 -6.9677 2.00000
29 -6.8035 2.00000
30 -5.7736 2.00001
31 -5.5037 2.01170
32 -5.2484 1.98825
33 -0.5785 -0.00000
34 -0.2756 -0.00000
35 0.0062 -0.00000
36 0.0917 -0.00000
37 0.1604 -0.00000
38 0.3646 0.00000
39 0.5404 0.00000
40 0.6002 0.00000
41 0.6944 0.00000
42 0.7538 0.00000
43 0.8826 0.00000
44 0.9793 0.00000
45 1.0286 0.00000
46 1.1505 0.00000
47 1.1750 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4422 2.00000
2 -20.4008 2.00000
3 -20.1030 2.00000
4 -19.6227 2.00000
5 -13.4848 2.00000
6 -12.9870 2.00000
7 -12.7970 2.00000
8 -12.6905 2.00000
9 -12.1381 2.00000
10 -11.4134 2.00000
11 -11.2459 2.00000
12 -10.7066 2.00000
13 -9.4068 2.00000
14 -9.2740 2.00000
15 -9.0530 2.00000
16 -8.8897 2.00000
17 -8.6697 2.00000
18 -8.4477 2.00000
19 -8.1457 2.00000
20 -8.0439 2.00000
21 -7.7954 2.00000
22 -7.6406 2.00000
23 -7.4105 2.00000
24 -7.3127 2.00000
25 -7.2707 2.00000
26 -7.2132 2.00000
27 -7.1345 2.00000
28 -6.9676 2.00000
29 -6.8035 2.00000
30 -5.7736 2.00001
31 -5.5036 2.01172
32 -5.2482 1.98785
33 -0.5817 -0.00000
34 -0.2074 -0.00000
35 0.0029 -0.00000
36 0.0998 -0.00000
37 0.2215 -0.00000
38 0.4130 0.00000
39 0.5015 0.00000
40 0.6136 0.00000
41 0.6750 0.00000
42 0.8277 0.00000
43 0.8526 0.00000
44 0.9428 0.00000
45 1.0091 0.00000
46 1.0177 0.00000
47 1.0757 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
13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.006 0.007 0.005 -0.004 -0.003
-3.448 1.656 0.030 -0.001 -0.003 -0.004 0.002 0.002
-0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.006 -0.001 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.007 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2147.43447 -225.54788 -239.07408 230.15309 -64.01676 11.96569
Hartree 2491.81281 484.48885 446.77269 131.86046 -50.43873 3.51895
E(xc) -230.20083 -230.93035 -230.84311 0.21197 -0.00997 0.11644
Local -5279.20146 -913.65027 -860.98750 -358.08061 115.70093 -10.25234
n-local 108.59146 106.86234 104.65896 1.33626 0.62102 0.26398
augment -20.33138 -20.08740 -20.94434 0.06066 0.18912 -0.27193
Kinetic 773.90073 790.04133 791.69043 -5.35106 -2.06185 -5.40488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5249052 -3.3540878 -3.2576616 0.1907640 -0.0162400 -0.0640866
in kB -1.8728453 -2.4878905 -2.4163665 0.1414990 -0.0120460 -0.0475362
external PRESSURE = -2.2590341 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.213E+02 -.152E+02 -.346E+02 -.199E+02 0.154E+02 -.704E-01 -.144E+01 -.172E+00 0.164E-02 -.496E-03 0.422E-02
-.317E+02 -.102E+02 -.259E+02 0.306E+02 0.110E+02 0.246E+02 0.999E+00 -.784E+00 0.127E+01 -.828E-03 -.249E-02 0.131E-02
0.602E+02 0.357E+02 0.604E+02 -.534E+02 -.363E+02 -.539E+02 -.689E+01 0.607E+00 -.652E+01 -.109E-02 0.168E-02 0.332E-02
0.106E+02 -.920E+02 -.992E+02 -.111E+02 0.931E+02 0.101E+03 0.575E+00 -.110E+01 -.220E+01 0.109E-02 -.146E-03 -.225E-03
0.989E+02 -.658E+01 0.234E+02 -.101E+03 0.684E+01 -.235E+02 0.235E+01 -.266E+00 0.310E-01 -.394E-03 0.598E-04 0.109E-03
-.263E+02 0.135E+03 -.129E+02 0.268E+02 -.137E+03 0.131E+02 -.508E+00 0.203E+01 -.209E+00 0.862E-03 0.131E-04 0.795E-04
-.541E+02 0.208E+01 0.120E+03 0.541E+02 -.246E+01 -.122E+03 0.203E-01 0.377E+00 0.207E+01 -.109E-02 0.337E-04 -.942E-04
-.862E+02 -.600E+02 -.364E+02 0.880E+02 0.603E+02 0.368E+02 -.184E+01 -.289E+00 -.400E+00 0.403E-03 0.422E-03 -.356E-04
0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.497E+02 0.125E+03 0.529E+00 0.643E+00 -.235E+01 -.975E-03 0.478E-05 -.314E-03
-.114E+03 -.950E+02 0.779E+02 0.149E+03 0.898E+02 -.648E+02 -.353E+02 0.526E+01 -.131E+02 0.219E-02 -.497E-02 -.391E-02
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.382E+00 0.150E-03 0.101E-04 -.463E-04
-.205E+02 -.691E+01 -.456E+02 0.224E+02 0.643E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 0.141E-03 -.794E-04 -.120E-03
0.182E+02 -.383E+02 0.421E+01 -.190E+02 0.413E+02 -.426E+01 0.801E+00 -.298E+01 0.482E-01 -.575E-04 0.127E-03 0.534E-04
0.183E+02 0.180E+02 -.269E+02 -.199E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 -.247E-03 0.162E-03 -.673E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.805E+00 0.128E+01 0.266E+01 0.293E-04 -.459E-04 0.367E-04
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.550E+00 0.234E+01 0.125E-03 0.121E-03 0.225E-04
0.207E+02 0.408E+02 0.361E+00 -.231E+02 -.429E+02 -.518E+00 0.234E+01 0.200E+01 0.159E+00 0.261E-03 -.113E-03 -.293E-04
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.439E+00 -.265E+01 0.186E-03 0.413E-04 -.940E-04
0.233E+02 -.359E+02 0.961E+02 -.261E+02 0.379E+02 -.104E+03 0.274E+01 -.206E+01 0.750E+01 0.405E-03 -.376E-03 0.290E-03
-.113E+02 -.336E+02 0.358E+02 0.121E+02 0.361E+02 -.374E+02 -.778E+00 -.251E+01 0.159E+01 -.190E-03 0.158E-03 0.300E-04
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 -.272E-03 -.284E-04 0.105E-04
-.189E+02 -.148E+02 0.282E+02 0.203E+02 0.153E+02 -.308E+02 -.142E+01 -.517E+00 0.261E+01 0.187E-04 0.377E-04 0.362E-04
-.223E+02 0.181E+02 -.279E+02 0.240E+02 -.200E+02 0.297E+02 -.172E+01 0.189E+01 -.173E+01 0.359E-03 0.245E-03 -.104E-03
-.434E+01 -.403E+02 -.224E+02 0.409E+01 0.430E+02 0.239E+02 0.241E+00 -.266E+01 -.147E+01 -.381E-04 0.958E-04 0.851E-05
0.280E+02 -.151E+02 -.259E+02 -.305E+02 0.167E+02 0.264E+02 0.258E+01 -.159E+01 -.461E+00 -.151E-03 -.576E-04 -.221E-03
-.124E+02 0.373E+01 -.446E+02 0.141E+02 -.347E+01 0.471E+02 -.170E+01 -.251E+00 -.249E+01 -.319E-03 -.614E-05 0.163E-03
0.886E+01 0.443E+02 -.134E+02 -.959E+01 -.472E+02 0.131E+02 0.717E+00 0.295E+01 0.365E+00 -.231E-03 0.105E-03 -.101E-03
0.331E+02 0.702E+02 0.389E+02 -.359E+02 -.763E+02 -.417E+02 0.279E+01 0.610E+01 0.278E+01 -.407E-04 0.251E-03 0.224E-03
0.508E+02 -.478E+02 0.127E+01 -.558E+02 0.529E+02 -.277E+00 0.504E+01 -.511E+01 -.997E+00 0.131E-03 -.792E-04 0.152E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.446E+01 0.152E+02 0.568E-13 0.497E-13 0.504E-13 -.308E+02 0.446E+01 -.152E+02 0.208E-02 -.532E-02 0.469E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78869 5.86165 6.26546 0.065880 0.001697 -0.011692
11.68421 5.60715 6.56376 -0.040625 0.006730 0.017600
9.41986 5.08588 4.96448 -0.068441 0.026532 -0.000634
4.81603 7.24186 6.51735 0.001412 -0.012182 -0.004532
2.06494 5.98772 5.97884 -0.024447 0.001778 -0.010024
4.45203 4.23740 6.33588 0.006440 0.002574 0.001937
11.10952 5.38748 4.92787 0.015102 0.001280 -0.001780
13.22842 6.33208 6.91329 0.003139 -0.000877 0.016964
10.73128 4.98511 7.89419 -0.004149 -0.006853 -0.003804
5.91064 7.48265 5.28694 0.009741 0.006239 -0.026711
3.92676 8.42700 6.69139 0.011771 -0.001847 -0.002816
5.69352 7.00858 7.69548 0.013156 -0.001239 -0.005635
1.69303 7.43223 5.95569 0.010722 0.003589 -0.001883
1.32009 5.28938 7.06394 -0.001484 -0.005063 -0.001498
1.68492 5.36123 4.67552 0.014577 0.000518 -0.003029
5.38217 3.96985 5.19754 0.003824 -0.004799 0.000454
3.30466 3.28427 6.25452 0.007455 -0.004610 0.001646
5.19266 4.02815 7.61480 0.014725 -0.001877 0.000188
5.55874 7.72446 4.41411 0.023422 -0.010123 0.030725
11.49230 6.61436 4.16359 -0.008915 -0.003091 0.001592
11.72199 4.18652 4.28222 -0.014202 -0.006635 -0.002274
13.93586 6.57436 5.61597 0.003884 -0.008985 0.004974
14.05544 5.41844 7.75277 -0.012477 0.008926 0.021121
13.10596 7.63681 7.63393 -0.017831 0.010238 -0.005399
9.47662 5.76200 8.12004 -0.009638 -0.007714 -0.005006
11.58937 5.12323 9.11441 -0.015496 0.003573 -0.001462
10.38485 3.54350 7.71488 -0.005406 0.001953 -0.001346
9.02873 4.23648 4.56948 0.000423 0.022059 -0.003492
8.71323 5.80577 5.09869 0.017436 -0.021792 -0.004185
-----------------------------------------------------------------------------------
total drift: 0.011490 -0.003506 -0.000466
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5002493395 eV
energy without entropy= -134.5153827305 energy(sigma->0) = -134.50529380
d Force =-0.4992141E-05[-0.503E-05,-0.496E-05] d Energy =-0.4710880E-05-0.281E-06
d Force = 0.3900770E-02[ 0.391E-02, 0.390E-02] d Ewald = 0.3900770E-02 0.111E-10
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.979E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.5449
eigenvalue spectrum of G is 27.0689 11.7752 9.0911 9.0911 6.7327 6.7327 1.9824 1.9824 1.0059 2.1936
2.1936 0.6830 0.6830 0.9789 0.9789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.8988191E-03 (-0.9292642E-02)
number of electron 64.0000019 magnetization
augmentation part 0.4918407 magnetization
free energy = -0.134499349848E+03 energy without entropy= -0.134514496005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.1499828E-03 (-0.1924351E-03)
number of electron 64.0000019 magnetization
augmentation part 0.4916777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
0.9473
free energy = -0.134499499831E+03 energy without entropy= -0.134514684541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) : 0.1581940E-04 (-0.3652265E-05)
number of electron 64.0000019 magnetization
augmentation part 0.4916125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
1.0345 2.2905
free energy = -0.134499484011E+03 energy without entropy= -0.134514654135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.5446734E-05 (-0.5381145E-05)
number of electron 64.0000019 magnetization
augmentation part 0.4916125 magnetization
free energy = -0.134499478565E+03 energy without entropy= -0.134514602848E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3313 2 -71.9425 3 -72.2341 4 -93.2294 5 -92.8919
6 -93.0070 7 -92.7660 8 -92.6851 9 -92.6308 10 -80.0805
11 -40.1009 12 -40.0499 13 -40.1472 14 -39.9984 15 -40.0114
16 -40.1292 17 -40.2619 18 -40.1544 19 -44.4107 20 -39.6802
21 -39.7070 22 -39.9902 23 -39.8230 24 -39.8210 25 -39.7426
26 -39.8017 27 -39.7885 28 -42.9373 29 -42.8423
E-fermi : -5.0846 XC(G=0): -1.8801 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4451 2.00000
2 -20.4005 2.00000
3 -20.1026 2.00000
4 -19.6225 2.00000
5 -13.4862 2.00000
6 -12.9871 2.00000
7 -12.7965 2.00000
8 -12.6915 2.00000
9 -12.1390 2.00000
10 -11.4141 2.00000
11 -11.2466 2.00000
12 -10.7069 2.00000
13 -9.4076 2.00000
14 -9.2748 2.00000
15 -9.0536 2.00000
16 -8.8893 2.00000
17 -8.6703 2.00000
18 -8.4483 2.00000
19 -8.1466 2.00000
20 -8.0440 2.00000
21 -7.7956 2.00000
22 -7.6414 2.00000
23 -7.4112 2.00000
24 -7.3132 2.00000
25 -7.2705 2.00000
26 -7.2129 2.00000
27 -7.1341 2.00000
28 -6.9688 2.00000
29 -6.8041 2.00000
30 -5.7736 2.00001
31 -5.5039 2.01155
32 -5.2481 1.98882
33 -0.5708 -0.00000
34 -0.2944 -0.00000
35 -0.0430 -0.00000
36 0.0418 -0.00000
37 0.1348 -0.00000
38 0.4375 0.00000
39 0.5110 0.00000
40 0.6600 0.00000
41 0.7159 0.00000
42 0.8008 0.00000
43 0.8662 0.00000
44 0.9444 0.00000
45 1.0555 0.00000
46 1.1436 0.00000
47 1.1993 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4449 2.00000
2 -20.4004 2.00000
3 -20.1026 2.00000
4 -19.6225 2.00000
5 -13.4861 2.00000
6 -12.9871 2.00000
7 -12.7965 2.00000
8 -12.6915 2.00000
9 -12.1389 2.00000
10 -11.4138 2.00000
11 -11.2464 2.00000
12 -10.7067 2.00000
13 -9.4075 2.00000
14 -9.2747 2.00000
15 -9.0535 2.00000
16 -8.8892 2.00000
17 -8.6701 2.00000
18 -8.4482 2.00000
19 -8.1465 2.00000
20 -8.0440 2.00000
21 -7.7957 2.00000
22 -7.6414 2.00000
23 -7.4110 2.00000
24 -7.3131 2.00000
25 -7.2704 2.00000
26 -7.2128 2.00000
27 -7.1339 2.00000
28 -6.9686 2.00000
29 -6.8041 2.00000
30 -5.7735 2.00001
31 -5.5036 2.01161
32 -5.2480 1.98844
33 -0.5748 -0.00000
34 -0.2138 -0.00000
35 -0.0372 -0.00000
36 0.0754 -0.00000
37 0.1263 -0.00000
38 0.4496 0.00000
39 0.4893 0.00000
40 0.6618 0.00000
41 0.7414 0.00000
42 0.7937 0.00000
43 0.8930 0.00000
44 0.9340 0.00000
45 0.9666 0.00000
46 1.0179 0.00000
47 1.1221 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4450 2.00000
2 -20.4004 2.00000
3 -20.1026 2.00000
4 -19.6225 2.00000
5 -13.4860 2.00000
6 -12.9871 2.00000
7 -12.7965 2.00000
8 -12.6914 2.00000
9 -12.1389 2.00000
10 -11.4140 2.00000
11 -11.2465 2.00000
12 -10.7068 2.00000
13 -9.4075 2.00000
14 -9.2747 2.00000
15 -9.0535 2.00000
16 -8.8892 2.00000
17 -8.6701 2.00000
18 -8.4482 2.00000
19 -8.1465 2.00000
20 -8.0439 2.00000
21 -7.7955 2.00000
22 -7.6414 2.00000
23 -7.4111 2.00000
24 -7.3132 2.00000
25 -7.2705 2.00000
26 -7.2130 2.00000
27 -7.1340 2.00000
28 -6.9687 2.00000
29 -6.8040 2.00000
30 -5.7732 2.00001
31 -5.5034 2.01166
32 -5.2479 1.98829
33 -0.5778 -0.00000
34 -0.2752 -0.00000
35 0.0062 -0.00000
36 0.0907 -0.00000
37 0.1595 -0.00000
38 0.3679 0.00000
39 0.5381 0.00000
40 0.5997 0.00000
41 0.6943 0.00000
42 0.7537 0.00000
43 0.8817 0.00000
44 0.9765 0.00000
45 1.0291 0.00000
46 1.1507 0.00000
47 1.1769 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4449 2.00000
2 -20.4004 2.00000
3 -20.1025 2.00000
4 -19.6225 2.00000
5 -13.4860 2.00000
6 -12.9871 2.00000
7 -12.7964 2.00000
8 -12.6914 2.00000
9 -12.1389 2.00000
10 -11.4137 2.00000
11 -11.2464 2.00000
12 -10.7066 2.00000
13 -9.4074 2.00000
14 -9.2746 2.00000
15 -9.0534 2.00000
16 -8.8891 2.00000
17 -8.6701 2.00000
18 -8.4482 2.00000
19 -8.1463 2.00000
20 -8.0439 2.00000
21 -7.7957 2.00000
22 -7.6414 2.00000
23 -7.4110 2.00000
24 -7.3131 2.00000
25 -7.2704 2.00000
26 -7.2129 2.00000
27 -7.1339 2.00000
28 -6.9687 2.00000
29 -6.8040 2.00000
30 -5.7732 2.00001
31 -5.5033 2.01168
32 -5.2477 1.98788
33 -0.5810 -0.00000
34 -0.2070 -0.00000
35 0.0029 -0.00000
36 0.0994 -0.00000
37 0.2208 -0.00000
38 0.4158 0.00000
39 0.5015 0.00000
40 0.6116 0.00000
41 0.6748 0.00000
42 0.8320 0.00000
43 0.8510 0.00000
44 0.9405 0.00000
45 1.0078 0.00000
46 1.0181 0.00000
47 1.0752 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.008 0.008 0.005 -0.004 -0.003
-3.448 1.656 0.031 -0.002 -0.004 -0.004 0.003 0.002
-0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.008 -0.002 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.055 2.355 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2147.99408 -225.71700 -239.47229 230.44655 -64.08150 11.77010
Hartree 2492.22450 484.31898 446.55459 132.10653 -50.40748 3.38626
E(xc) -230.20054 -230.93129 -230.84468 0.21162 -0.01043 0.11592
Local -5280.15422 -913.28659 -860.40311 -358.61963 115.70193 -9.94217
n-local 108.59047 106.85902 104.65267 1.34246 0.61393 0.27447
augment -20.32955 -20.08716 -20.94204 0.06063 0.19085 -0.27206
Kinetic 773.90823 790.03367 791.74381 -5.35078 -2.02150 -5.39427
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4977373 -3.3410742 -3.2417606 0.1973676 -0.0142058 -0.0617479
in kB -1.8526936 -2.4782377 -2.4045719 0.1463971 -0.0105372 -0.0458015
external PRESSURE = -2.2451677 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
-----------------------------------------------------------------------------------------------
0.346E+02 0.214E+02 -.152E+02 -.345E+02 -.199E+02 0.153E+02 -.569E-01 -.145E+01 -.149E+00 -.101E-01 0.356E-02 0.105E-03
-.316E+02 -.101E+02 -.260E+02 0.305E+02 0.109E+02 0.247E+02 0.988E+00 -.792E+00 0.127E+01 0.882E-02 -.164E-02 -.298E-02
0.602E+02 0.356E+02 0.605E+02 -.534E+02 -.362E+02 -.540E+02 -.690E+01 0.576E+00 -.646E+01 0.576E-02 -.405E-02 -.364E-02
0.105E+02 -.920E+02 -.993E+02 -.111E+02 0.931E+02 0.101E+03 0.573E+00 -.110E+01 -.219E+01 -.404E-02 0.112E-02 0.130E-02
0.988E+02 -.655E+01 0.234E+02 -.101E+03 0.682E+01 -.235E+02 0.235E+01 -.268E+00 0.285E-01 0.816E-03 0.246E-03 0.110E-02
-.263E+02 0.135E+03 -.129E+02 0.268E+02 -.137E+03 0.131E+02 -.507E+00 0.203E+01 -.198E+00 -.195E-02 -.940E-03 0.179E-03
-.540E+02 0.212E+01 0.120E+03 0.540E+02 -.248E+01 -.122E+03 0.123E-01 0.363E+00 0.207E+01 0.159E-02 -.106E-02 -.824E-03
-.861E+02 -.600E+02 -.364E+02 0.879E+02 0.603E+02 0.368E+02 -.184E+01 -.291E+00 -.394E+00 0.925E-03 -.113E-02 -.118E-02
0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.496E+02 0.125E+03 0.534E+00 0.647E+00 -.236E+01 0.601E-03 -.128E-02 0.166E-02
-.114E+03 -.949E+02 0.779E+02 0.149E+03 0.897E+02 -.648E+02 -.352E+02 0.529E+01 -.131E+02 -.166E-01 0.460E-03 0.447E-02
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.380E+00 -.227E-03 -.200E-03 -.621E-04
-.205E+02 -.691E+01 -.456E+02 0.224E+02 0.643E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 -.322E-03 0.278E-03 0.293E-03
0.182E+02 -.383E+02 0.422E+01 -.190E+02 0.413E+02 -.427E+01 0.801E+00 -.299E+01 0.496E-01 0.162E-03 -.109E-03 0.236E-03
0.183E+02 0.180E+02 -.269E+02 -.199E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 -.773E-04 0.566E-04 0.402E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.128E+01 0.266E+01 -.474E-04 0.247E-04 0.203E-03
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.548E+00 0.234E+01 -.219E-03 -.326E-03 -.153E-03
0.207E+02 0.409E+02 0.377E+00 -.230E+02 -.429E+02 -.536E+00 0.234E+01 0.200E+01 0.160E+00 -.276E-03 0.205E-04 0.721E-04
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.440E+00 -.265E+01 -.161E-03 -.267E-03 0.284E-03
0.233E+02 -.359E+02 0.961E+02 -.260E+02 0.380E+02 -.104E+03 0.274E+01 -.207E+01 0.750E+01 -.187E-02 0.674E-03 -.188E-02
-.112E+02 -.336E+02 0.358E+02 0.120E+02 0.361E+02 -.374E+02 -.777E+00 -.251E+01 0.159E+01 0.289E-03 -.299E-03 0.319E-04
-.203E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.324E+02 -.128E+01 0.245E+01 0.133E+01 0.101E-04 0.497E-04 0.160E-03
-.189E+02 -.149E+02 0.283E+02 0.203E+02 0.154E+02 -.309E+02 -.142E+01 -.522E+00 0.262E+01 0.132E-03 -.388E-03 0.137E-03
-.222E+02 0.181E+02 -.279E+02 0.239E+02 -.200E+02 0.296E+02 -.172E+01 0.189E+01 -.173E+01 0.198E-03 -.156E-03 -.125E-03
-.433E+01 -.403E+02 -.224E+02 0.408E+01 0.429E+02 0.239E+02 0.241E+00 -.266E+01 -.147E+01 0.218E-03 0.791E-04 -.197E-03
0.280E+02 -.152E+02 -.259E+02 -.305E+02 0.168E+02 0.264E+02 0.258E+01 -.159E+01 -.461E+00 0.756E-05 -.142E-03 0.388E-03
-.124E+02 0.373E+01 -.446E+02 0.141E+02 -.348E+01 0.471E+02 -.170E+01 -.250E+00 -.249E+01 0.247E-05 -.208E-03 0.149E-03
0.889E+01 0.443E+02 -.134E+02 -.962E+01 -.472E+02 0.131E+02 0.720E+00 0.295E+01 0.364E+00 0.198E-03 -.285E-03 0.137E-03
0.331E+02 0.703E+02 0.388E+02 -.359E+02 -.764E+02 -.416E+02 0.279E+01 0.611E+01 0.277E+01 0.374E-03 -.755E-03 -.408E-03
0.508E+02 -.478E+02 0.127E+01 -.559E+02 0.529E+02 -.280E+00 0.504E+01 -.511E+01 -.996E+00 -.188E-03 0.390E-03 -.116E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.441E+01 0.151E+02 0.711E-14 0.142E-13 -.101E-12 -.308E+02 0.443E+01 -.151E+02 -.159E-01 -.628E-02 -.612E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78678 5.86202 6.26556 0.075212 -0.006360 -0.007497
11.68599 5.60697 6.56361 -0.050916 0.000753 0.026026
9.42119 5.08546 4.96402 -0.071888 0.026371 0.002452
4.81429 7.24187 6.51782 -0.001160 -0.007408 -0.001142
2.06307 5.98774 5.97946 -0.026031 0.002957 -0.015035
4.45044 4.23772 6.33607 0.009788 0.006448 0.003992
11.11085 5.38722 4.92806 0.012149 0.000565 -0.007804
13.23040 6.33174 6.91212 -0.000605 0.000756 0.018710
10.73280 4.98512 7.89438 -0.003179 -0.001208 -0.009703
5.90881 7.48243 5.28764 0.026366 0.007923 -0.032747
3.92541 8.42729 6.69133 0.010604 -0.001546 -0.001471
5.69196 7.00879 7.69588 0.011744 -0.002442 -0.005268
1.69136 7.43217 5.95574 0.009311 0.005138 -0.001199
1.31831 5.28969 7.06475 -0.000296 -0.005557 -0.001935
1.68332 5.36109 4.67608 0.013597 0.000053 -0.001567
5.38100 3.97128 5.19782 0.003905 -0.006162 0.000673
3.30356 3.28416 6.25413 0.006207 -0.005264 0.001553
5.19112 4.02799 7.61520 0.012047 -0.000682 -0.003153
5.55718 7.72483 4.41494 0.023582 -0.010239 0.029123
11.49276 6.61444 4.16420 -0.008354 -0.001386 -0.000224
11.72376 4.18676 4.28164 -0.015451 -0.005984 -0.000523
13.93556 6.57617 5.61402 0.005057 -0.009831 0.005220
14.05908 5.41754 7.74935 -0.014265 0.008694 0.021052
13.10815 7.63550 7.63454 -0.017442 0.009946 -0.004915
9.47866 5.76305 8.11994 -0.009408 -0.008788 -0.004715
11.59085 5.12271 9.11457 -0.014434 0.003502 -0.000602
10.38540 3.54382 7.71517 -0.005570 0.000512 -0.002166
9.03034 4.23513 4.57076 0.000043 0.022321 -0.003008
8.71410 5.80494 5.09823 0.019388 -0.023088 -0.004123
-----------------------------------------------------------------------------------
total drift: 0.014931 0.004447 -0.001419
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4994785647 eV
energy without entropy= -134.5146028478 energy(sigma->0) = -134.50451999
d Force =-0.7949764E-03[-0.842E-03,-0.748E-03] d Energy =-0.7707748E-03-0.242E-04
d Force = 0.7735130E-02[ 0.733E-02, 0.814E-02] d Ewald = 0.7735254E-02-0.124E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.118E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.8792
eigenvalue spectrum of G is 13.6033 11.2389 11.2389 10.9729 6.1690 6.1690 4.0447 1.9896 1.9896 1.1307
0.6777 0.6777 1.1325 1.1325 1.0208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 383
total energy-change (2. order) :-0.1334163E-03 (-0.1099758E-02)
number of electron 64.0000019 magnetization
augmentation part 0.4917684 magnetization
free energy = -0.134499617428E+03 energy without entropy= -0.134514740976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1486796E-04 (-0.1962313E-04)
number of electron 64.0000019 magnetization
augmentation part 0.4917236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8413
0.8413
free energy = -0.134499632296E+03 energy without entropy= -0.134514754432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1748171E-05 (-0.3298065E-06)
number of electron 64.0000019 magnetization
augmentation part 0.4917236 magnetization
free energy = -0.134499630548E+03 energy without entropy= -0.134514753350E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3320 2 -71.9423 3 -72.2333 4 -93.2296 5 -92.8918
6 -93.0070 7 -92.7662 8 -92.6850 9 -92.6308 10 -80.0761
11 -40.1014 12 -40.0501 13 -40.1471 14 -39.9976 15 -40.0115
16 -40.1295 17 -40.2617 18 -40.1545 19 -44.4096 20 -39.6798
21 -39.7072 22 -39.9893 23 -39.8227 24 -39.8210 25 -39.7434
26 -39.8014 27 -39.7886 28 -42.9382 29 -42.8423
E-fermi : -5.0843 XC(G=0): -1.8802 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4427 2.00000
2 -20.4001 2.00000
3 -20.1026 2.00000
4 -19.6223 2.00000
5 -13.4853 2.00000
6 -12.9869 2.00000
7 -12.7968 2.00000
8 -12.6911 2.00000
9 -12.1385 2.00000
10 -11.4141 2.00000
11 -11.2468 2.00000
12 -10.7064 2.00000
13 -9.4077 2.00000
14 -9.2743 2.00000
15 -9.0533 2.00000
16 -8.8891 2.00000
17 -8.6696 2.00000
18 -8.4483 2.00000
19 -8.1461 2.00000
20 -8.0438 2.00000
21 -7.7953 2.00000
22 -7.6413 2.00000
23 -7.4111 2.00000
24 -7.3132 2.00000
25 -7.2704 2.00000
26 -7.2129 2.00000
27 -7.1343 2.00000
28 -6.9684 2.00000
29 -6.8028 2.00000
30 -5.7737 2.00001
31 -5.5037 2.01155
32 -5.2479 1.98883
33 -0.5705 -0.00000
34 -0.2945 -0.00000
35 -0.0430 -0.00000
36 0.0421 -0.00000
37 0.1351 -0.00000
38 0.4374 0.00000
39 0.5112 0.00000
40 0.6601 0.00000
41 0.7162 0.00000
42 0.8007 0.00000
43 0.8661 0.00000
44 0.9437 0.00000
45 1.0556 0.00000
46 1.1429 0.00000
47 1.1995 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4426 2.00000
2 -20.4001 2.00000
3 -20.1026 2.00000
4 -19.6223 2.00000
5 -13.4852 2.00000
6 -12.9869 2.00000
7 -12.7967 2.00000
8 -12.6910 2.00000
9 -12.1384 2.00000
10 -11.4138 2.00000
11 -11.2466 2.00000
12 -10.7063 2.00000
13 -9.4076 2.00000
14 -9.2742 2.00000
15 -9.0532 2.00000
16 -8.8890 2.00000
17 -8.6694 2.00000
18 -8.4482 2.00000
19 -8.1460 2.00000
20 -8.0438 2.00000
21 -7.7954 2.00000
22 -7.6414 2.00000
23 -7.4109 2.00000
24 -7.3132 2.00000
25 -7.2704 2.00000
26 -7.2127 2.00000
27 -7.1341 2.00000
28 -6.9682 2.00000
29 -6.8028 2.00000
30 -5.7735 2.00001
31 -5.5034 2.01161
32 -5.2477 1.98844
33 -0.5745 -0.00000
34 -0.2137 -0.00000
35 -0.0372 -0.00000
36 0.0753 -0.00000
37 0.1265 -0.00000
38 0.4495 0.00000
39 0.4892 0.00000
40 0.6620 0.00000
41 0.7417 0.00000
42 0.7941 0.00000
43 0.8930 0.00000
44 0.9344 0.00000
45 0.9665 0.00000
46 1.0173 0.00000
47 1.1223 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4426 2.00000
2 -20.4000 2.00000
3 -20.1026 2.00000
4 -19.6223 2.00000
5 -13.4852 2.00000
6 -12.9869 2.00000
7 -12.7967 2.00000
8 -12.6910 2.00000
9 -12.1384 2.00000
10 -11.4140 2.00000
11 -11.2467 2.00000
12 -10.7063 2.00000
13 -9.4076 2.00000
14 -9.2743 2.00000
15 -9.0532 2.00000
16 -8.8889 2.00000
17 -8.6695 2.00000
18 -8.4482 2.00000
19 -8.1460 2.00000
20 -8.0437 2.00000
21 -7.7952 2.00000
22 -7.6413 2.00000
23 -7.4110 2.00000
24 -7.3132 2.00000
25 -7.2705 2.00000
26 -7.2129 2.00000
27 -7.1343 2.00000
28 -6.9683 2.00000
29 -6.8027 2.00000
30 -5.7732 2.00001
31 -5.5032 2.01166
32 -5.2476 1.98829
33 -0.5775 -0.00000
34 -0.2752 -0.00000
35 0.0063 -0.00000
36 0.0907 -0.00000
37 0.1598 -0.00000
38 0.3674 0.00000
39 0.5385 0.00000
40 0.5997 0.00000
41 0.6943 0.00000
42 0.7540 0.00000
43 0.8819 0.00000
44 0.9769 0.00000
45 1.0289 0.00000
46 1.1503 0.00000
47 1.1768 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4425 2.00000
2 -20.4000 2.00000
3 -20.1026 2.00000
4 -19.6223 2.00000
5 -13.4851 2.00000
6 -12.9868 2.00000
7 -12.7966 2.00000
8 -12.6910 2.00000
9 -12.1384 2.00000
10 -11.4137 2.00000
11 -11.2465 2.00000
12 -10.7061 2.00000
13 -9.4075 2.00000
14 -9.2741 2.00000
15 -9.0532 2.00000
16 -8.8889 2.00000
17 -8.6694 2.00000
18 -8.4482 2.00000
19 -8.1458 2.00000
20 -8.0437 2.00000
21 -7.7954 2.00000
22 -7.6413 2.00000
23 -7.4108 2.00000
24 -7.3131 2.00000
25 -7.2704 2.00000
26 -7.2129 2.00000
27 -7.1341 2.00000
28 -6.9682 2.00000
29 -6.8027 2.00000
30 -5.7733 2.00001
31 -5.5031 2.01168
32 -5.2475 1.98789
33 -0.5808 -0.00000
34 -0.2069 -0.00000
35 0.0030 -0.00000
36 0.0994 -0.00000
37 0.2208 -0.00000
38 0.4155 0.00000
39 0.5014 0.00000
40 0.6120 0.00000
41 0.6750 0.00000
42 0.8311 0.00000
43 0.8511 0.00000
44 0.9408 0.00000
45 1.0076 0.00000
46 1.0182 0.00000
47 1.0755 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.009 0.006 0.005 -0.004 -0.003
-3.448 1.657 0.030 -0.004 -0.003 -0.004 0.003 0.002
-0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.009 -0.004 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.006 -0.003 0.024 0.055 2.355 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2147.83091 -225.66923 -239.40705 230.46148 -63.98333 11.82954
Hartree 2492.05182 484.36628 446.60805 132.09487 -50.35756 3.43743
E(xc) -230.20134 -230.93220 -230.84542 0.21197 -0.01013 0.11600
Local -5279.81493 -913.39195 -860.52153 -358.61204 115.57075 -10.05868
n-local 108.59193 106.86299 104.65660 1.33992 0.61463 0.27207
augment -20.33029 -20.08761 -20.94297 0.06028 0.18992 -0.27174
Kinetic 773.89900 790.03219 791.73032 -5.35954 -2.03694 -5.38980
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5036070 -3.3502469 -3.2527041 0.1969337 -0.0126656 -0.0651732
in kB -1.8570474 -2.4850415 -2.4126892 0.1460753 -0.0093947 -0.0483422
external PRESSURE = -2.2515927 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
-----------------------------------------------------------------------------------------------
0.346E+02 0.214E+02 -.151E+02 -.345E+02 -.199E+02 0.152E+02 -.696E-01 -.145E+01 -.125E+00 -.946E-02 -.164E-02 0.155E-01
-.315E+02 -.102E+02 -.259E+02 0.305E+02 0.110E+02 0.247E+02 0.100E+01 -.809E+00 0.127E+01 0.121E-01 -.103E-01 -.188E-02
0.602E+02 0.356E+02 0.606E+02 -.534E+02 -.362E+02 -.541E+02 -.690E+01 0.563E+00 -.642E+01 0.636E-02 -.585E-02 0.121E-01
0.105E+02 -.920E+02 -.993E+02 -.111E+02 0.930E+02 0.102E+03 0.570E+00 -.110E+01 -.219E+01 -.119E-02 -.197E-03 0.151E-02
0.988E+02 -.654E+01 0.234E+02 -.101E+03 0.681E+01 -.234E+02 0.234E+01 -.273E+00 0.296E-01 -.214E-02 -.398E-03 0.276E-02
-.263E+02 0.135E+03 -.129E+02 0.268E+02 -.137E+03 0.131E+02 -.507E+00 0.203E+01 -.198E+00 -.996E-03 -.631E-03 0.168E-02
-.541E+02 0.215E+01 0.120E+03 0.541E+02 -.251E+01 -.122E+03 0.115E-01 0.362E+00 0.207E+01 0.132E-02 -.213E-02 0.152E-02
-.862E+02 -.600E+02 -.364E+02 0.880E+02 0.603E+02 0.368E+02 -.184E+01 -.291E+00 -.398E+00 0.260E-02 -.158E-02 -.180E-02
0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.496E+02 0.125E+03 0.532E+00 0.646E+00 -.236E+01 0.839E-04 -.179E-02 -.350E-03
-.114E+03 -.950E+02 0.779E+02 0.149E+03 0.898E+02 -.648E+02 -.353E+02 0.526E+01 -.131E+02 -.125E-01 -.103E-01 -.661E-02
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.380E+00 -.473E-03 -.421E-04 0.186E-03
-.205E+02 -.690E+01 -.456E+02 0.224E+02 0.642E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 -.431E-03 -.135E-03 0.183E-03
0.182E+02 -.383E+02 0.422E+01 -.190E+02 0.413E+02 -.427E+01 0.801E+00 -.299E+01 0.494E-01 -.723E-03 -.106E-03 0.526E-03
0.183E+02 0.180E+02 -.269E+02 -.199E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 -.112E-02 0.516E-03 0.228E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.805E+00 0.128E+01 0.266E+01 -.665E-03 -.164E-03 0.629E-03
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.548E+00 0.234E+01 -.223E-03 0.327E-03 0.126E-03
0.207E+02 0.408E+02 0.371E+00 -.230E+02 -.429E+02 -.529E+00 0.234E+01 0.200E+01 0.160E+00 -.600E-04 -.155E-03 0.172E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.439E+00 -.265E+01 -.269E-03 -.132E-03 0.156E-03
0.233E+02 -.359E+02 0.962E+02 -.260E+02 0.379E+02 -.104E+03 0.274E+01 -.206E+01 0.750E+01 -.552E-03 -.412E-03 -.208E-03
-.113E+02 -.336E+02 0.358E+02 0.120E+02 0.361E+02 -.374E+02 -.777E+00 -.251E+01 0.159E+01 0.552E-03 0.966E-04 0.391E-03
-.203E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.324E+02 -.128E+01 0.245E+01 0.133E+01 0.198E-03 -.203E-03 0.265E-03
-.189E+02 -.149E+02 0.282E+02 0.203E+02 0.154E+02 -.309E+02 -.142E+01 -.522E+00 0.261E+01 0.281E-03 -.719E-04 -.241E-04
-.222E+02 0.181E+02 -.279E+02 0.239E+02 -.200E+02 0.296E+02 -.172E+01 0.189E+01 -.173E+01 0.163E-02 0.264E-03 -.122E-02
-.434E+01 -.403E+02 -.224E+02 0.408E+01 0.429E+02 0.239E+02 0.241E+00 -.266E+01 -.147E+01 0.774E-03 -.144E-03 -.216E-03
0.280E+02 -.152E+02 -.259E+02 -.305E+02 0.167E+02 0.264E+02 0.258E+01 -.159E+01 -.461E+00 0.228E-03 -.912E-04 -.481E-03
-.124E+02 0.373E+01 -.446E+02 0.141E+02 -.348E+01 0.471E+02 -.170E+01 -.250E+00 -.249E+01 -.178E-03 -.369E-03 0.168E-03
0.888E+01 0.443E+02 -.134E+02 -.961E+01 -.472E+02 0.131E+02 0.719E+00 0.295E+01 0.364E+00 0.128E-04 0.380E-04 -.272E-03
0.331E+02 0.703E+02 0.388E+02 -.359E+02 -.764E+02 -.415E+02 0.279E+01 0.611E+01 0.277E+01 0.677E-03 -.959E-03 0.104E-02
0.508E+02 -.478E+02 0.122E+01 -.558E+02 0.528E+02 -.229E+00 0.504E+01 -.511E+01 -.100E+01 0.104E-03 -.457E-04 0.118E-02
-----------------------------------------------------------------------------------------------
0.309E+02 -.433E+01 0.150E+02 0.639E-13 0.284E-13 -.131E-13 -.308E+02 0.437E+01 -.150E+02 -.401E-02 -.366E-01 0.270E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78719 5.86210 6.26483 0.072458 -0.006035 -0.005911
11.68543 5.60743 6.56363 -0.048405 -0.000633 0.024033
9.42092 5.08564 4.96346 -0.069232 0.026248 0.000788
4.81456 7.24194 6.51783 -0.000905 -0.008210 -0.002849
2.06340 5.98768 5.97920 -0.024894 0.001310 -0.014987
4.45068 4.23770 6.33596 0.008571 0.006962 0.003339
11.11060 5.38723 4.92797 0.013105 0.002143 -0.006858
13.22999 6.33174 6.91244 -0.000905 0.000649 0.017251
10.73253 4.98517 7.89439 -0.000613 -0.001320 -0.008178
5.90924 7.48278 5.28785 0.015277 0.006441 -0.030272
3.92563 8.42727 6.69137 0.010128 -0.000832 -0.000994
5.69219 7.00878 7.69593 0.011621 -0.002436 -0.005060
1.69172 7.43205 5.95561 0.009091 0.006595 -0.001017
1.31907 5.28944 7.06472 -0.000511 -0.005217 -0.002344
1.68353 5.36121 4.67580 0.013689 -0.000383 -0.001867
5.38122 3.97082 5.19779 0.004246 -0.006145 0.000937
3.30353 3.28438 6.25419 0.007243 -0.004935 0.001577
5.19120 4.02811 7.61519 0.012432 -0.000350 -0.003194
5.55760 7.72461 4.41499 0.023266 -0.009923 0.028846
11.49265 6.61427 4.16393 -0.007843 -0.000903 -0.000089
11.72377 4.18683 4.28173 -0.015417 -0.006632 -0.000300
13.93559 6.57589 5.61447 0.005461 -0.010126 0.005694
14.05789 5.41728 7.75013 -0.012824 0.008791 0.021179
13.10785 7.63563 7.63456 -0.017003 0.010737 -0.004261
9.47838 5.76288 8.12034 -0.009619 -0.008733 -0.004691
11.59097 5.12285 9.11437 -0.015109 0.003455 -0.001008
10.38547 3.54375 7.71527 -0.005371 0.001116 -0.002356
9.02987 4.23519 4.57068 0.001207 0.022310 -0.002749
8.71382 5.80499 5.09841 0.020856 -0.023944 -0.004659
-----------------------------------------------------------------------------------
total drift: 0.003643 0.001214 -0.003043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4996305475 eV
energy without entropy= -134.5147533502 energy(sigma->0) = -134.50467148
d Force = 0.1573167E-03[ 0.151E-03, 0.164E-03] d Energy = 0.1519828E-03 0.533E-05
d Force = 0.5016146E-01[ 0.503E-01, 0.500E-01] d Ewald = 0.5016150E-01-0.419E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.109E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.5318
eigenvalue spectrum of G is 12.1654 12.1654 8.9769 8.9769 8.9153 4.0674 4.0674 1.1682 1.1682 1.6105
1.3948 1.3948 1.0287 0.1330 0.7449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.6595699E-03 (-0.5028046E-02)
number of electron 64.0000021 magnetization
augmentation part 0.4918519 magnetization
free energy = -0.134498972726E+03 energy without entropy= -0.134514104610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.8404204E-04 (-0.1071406E-03)
number of electron 64.0000021 magnetization
augmentation part 0.4917161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9180
0.9180
free energy = -0.134499056768E+03 energy without entropy= -0.134514225478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 346
total energy-change (2. order) : 0.9789027E-05 (-0.1826857E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4917161 magnetization
free energy = -0.134499046979E+03 energy without entropy= -0.134514203265E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3321 2 -71.9433 3 -72.2315 4 -93.2287 5 -92.8923
6 -93.0070 7 -92.7660 8 -92.6858 9 -92.6310 10 -80.0739
11 -40.1027 12 -40.0485 13 -40.1476 14 -40.0010 15 -40.0125
16 -40.1277 17 -40.2637 18 -40.1535 19 -44.4083 20 -39.6804
21 -39.7081 22 -39.9927 23 -39.8243 24 -39.8198 25 -39.7408
26 -39.8035 27 -39.7881 28 -42.9375 29 -42.8388
E-fermi : -5.0841 XC(G=0): -1.8789 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4415 2.00000
2 -20.3990 2.00000
3 -20.1030 2.00000
4 -19.6230 2.00000
5 -13.4850 2.00000
6 -12.9873 2.00000
7 -12.7966 2.00000
8 -12.6920 2.00000
9 -12.1386 2.00000
10 -11.4133 2.00000
11 -11.2470 2.00000
12 -10.7060 2.00000
13 -9.4081 2.00000
14 -9.2749 2.00000
15 -9.0533 2.00000
16 -8.8892 2.00000
17 -8.6690 2.00000
18 -8.4489 2.00000
19 -8.1457 2.00000
20 -8.0441 2.00000
21 -7.7953 2.00000
22 -7.6421 2.00000
23 -7.4115 2.00000
24 -7.3130 2.00000
25 -7.2704 2.00000
26 -7.2130 2.00000
27 -7.1336 2.00000
28 -6.9691 2.00000
29 -6.8020 2.00000
30 -5.7737 2.00001
31 -5.5028 2.01168
32 -5.2476 1.98870
33 -0.5701 -0.00000
34 -0.2940 -0.00000
35 -0.0428 -0.00000
36 0.0413 -0.00000
37 0.1351 -0.00000
38 0.4376 0.00000
39 0.5114 0.00000
40 0.6604 0.00000
41 0.7168 0.00000
42 0.8001 0.00000
43 0.8664 0.00000
44 0.9448 0.00000
45 1.0554 0.00000
46 1.1432 0.00000
47 1.2002 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4414 2.00000
2 -20.3989 2.00000
3 -20.1030 2.00000
4 -19.6230 2.00000
5 -13.4849 2.00000
6 -12.9873 2.00000
7 -12.7966 2.00000
8 -12.6920 2.00000
9 -12.1385 2.00000
10 -11.4130 2.00000
11 -11.2468 2.00000
12 -10.7058 2.00000
13 -9.4080 2.00000
14 -9.2747 2.00000
15 -9.0533 2.00000
16 -8.8891 2.00000
17 -8.6689 2.00000
18 -8.4488 2.00000
19 -8.1455 2.00000
20 -8.0441 2.00000
21 -7.7953 2.00000
22 -7.6422 2.00000
23 -7.4113 2.00000
24 -7.3129 2.00000
25 -7.2703 2.00000
26 -7.2129 2.00000
27 -7.1334 2.00000
28 -6.9689 2.00000
29 -6.8021 2.00000
30 -5.7736 2.00001
31 -5.5025 2.01174
32 -5.2474 1.98831
33 -0.5741 -0.00000
34 -0.2134 -0.00000
35 -0.0370 -0.00000
36 0.0754 -0.00000
37 0.1262 -0.00000
38 0.4501 0.00000
39 0.4892 0.00000
40 0.6620 0.00000
41 0.7419 0.00000
42 0.7936 0.00000
43 0.8933 0.00000
44 0.9342 0.00000
45 0.9672 0.00000
46 1.0173 0.00000
47 1.1230 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4415 2.00000
2 -20.3989 2.00000
3 -20.1030 2.00000
4 -19.6230 2.00000
5 -13.4849 2.00000
6 -12.9873 2.00000
7 -12.7966 2.00000
8 -12.6920 2.00000
9 -12.1385 2.00000
10 -11.4131 2.00000
11 -11.2469 2.00000
12 -10.7058 2.00000
13 -9.4080 2.00000
14 -9.2748 2.00000
15 -9.0533 2.00000
16 -8.8891 2.00000
17 -8.6689 2.00000
18 -8.4488 2.00000
19 -8.1456 2.00000
20 -8.0440 2.00000
21 -7.7951 2.00000
22 -7.6421 2.00000
23 -7.4114 2.00000
24 -7.3130 2.00000
25 -7.2704 2.00000
26 -7.2130 2.00000
27 -7.1335 2.00000
28 -6.9690 2.00000
29 -6.8019 2.00000
30 -5.7733 2.00001
31 -5.5023 2.01179
32 -5.2474 1.98816
33 -0.5770 -0.00000
34 -0.2749 -0.00000
35 0.0063 -0.00000
36 0.0904 -0.00000
37 0.1595 -0.00000
38 0.3689 0.00000
39 0.5382 0.00000
40 0.5997 0.00000
41 0.6944 0.00000
42 0.7542 0.00000
43 0.8822 0.00000
44 0.9765 0.00000
45 1.0290 0.00000
46 1.1504 0.00000
47 1.1782 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4414 2.00000
2 -20.3989 2.00000
3 -20.1029 2.00000
4 -19.6229 2.00000
5 -13.4848 2.00000
6 -12.9872 2.00000
7 -12.7965 2.00000
8 -12.6920 2.00000
9 -12.1384 2.00000
10 -11.4129 2.00000
11 -11.2467 2.00000
12 -10.7056 2.00000
13 -9.4079 2.00000
14 -9.2747 2.00000
15 -9.0532 2.00000
16 -8.8890 2.00000
17 -8.6688 2.00000
18 -8.4488 2.00000
19 -8.1454 2.00000
20 -8.0440 2.00000
21 -7.7953 2.00000
22 -7.6421 2.00000
23 -7.4112 2.00000
24 -7.3129 2.00000
25 -7.2703 2.00000
26 -7.2130 2.00000
27 -7.1334 2.00000
28 -6.9689 2.00000
29 -6.8020 2.00000
30 -5.7733 2.00001
31 -5.5022 2.01181
32 -5.2472 1.98776
33 -0.5803 -0.00000
34 -0.2067 -0.00000
35 0.0030 -0.00000
36 0.0995 -0.00000
37 0.2203 -0.00000
38 0.4169 0.00000
39 0.5015 0.00000
40 0.6114 0.00000
41 0.6752 0.00000
42 0.8326 0.00000
43 0.8506 0.00000
44 0.9407 0.00000
45 1.0073 0.00000
46 1.0193 0.00000
47 1.0757 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.021 0.008 0.007 0.005 -0.004 -0.003
-3.448 1.656 0.030 -0.002 -0.004 -0.004 0.003 0.002
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.008 -0.002 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.007 -0.004 0.024 0.055 2.355 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2148.06573 -225.75484 -239.58598 230.71492 -63.99148 11.68455
Hartree 2492.22042 484.24937 446.50048 132.28876 -50.31745 3.34720
E(xc) -230.20306 -230.93323 -230.84780 0.21162 -0.01062 0.11531
Local -5280.22829 -913.17167 -860.25966 -359.05344 115.51880 -9.84659
n-local 108.59289 106.85552 104.65792 1.34704 0.61203 0.27736
augment -20.33048 -20.08908 -20.94323 0.06008 0.19056 -0.27165
Kinetic 773.89858 790.01526 791.74903 -5.36617 -2.01410 -5.37493
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5149086 -3.3593713 -3.2599535 0.2027976 -0.0122585 -0.0687492
in kB -1.8654304 -2.4918095 -2.4180665 0.1504249 -0.0090927 -0.0509946
external PRESSURE = -2.2584355 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
-----------------------------------------------------------------------------------------------
0.346E+02 0.214E+02 -.151E+02 -.344E+02 -.199E+02 0.152E+02 -.697E-01 -.145E+01 -.119E+00 0.279E-01 -.639E-02 -.523E-02
-.314E+02 -.102E+02 -.260E+02 0.304E+02 0.110E+02 0.247E+02 0.100E+01 -.802E+00 0.126E+01 -.262E-01 0.595E-02 0.668E-02
0.603E+02 0.356E+02 0.606E+02 -.534E+02 -.361E+02 -.543E+02 -.690E+01 0.535E+00 -.637E+01 -.213E-01 0.791E-02 0.146E-01
0.105E+02 -.919E+02 -.994E+02 -.111E+02 0.930E+02 0.102E+03 0.568E+00 -.110E+01 -.218E+01 0.638E-02 -.273E-02 -.112E-02
0.988E+02 -.652E+01 0.234E+02 -.101E+03 0.680E+01 -.234E+02 0.234E+01 -.269E+00 0.318E-01 0.223E-02 -.458E-03 -.254E-02
-.264E+02 0.135E+03 -.129E+02 0.269E+02 -.137E+03 0.131E+02 -.508E+00 0.204E+01 -.193E+00 0.606E-02 -.236E-03 -.349E-03
-.540E+02 0.215E+01 0.120E+03 0.540E+02 -.251E+01 -.122E+03 0.959E-02 0.354E+00 0.207E+01 -.561E-02 0.578E-03 0.343E-02
-.861E+02 -.600E+02 -.363E+02 0.879E+02 0.603E+02 0.367E+02 -.183E+01 -.290E+00 -.396E+00 -.475E-02 0.271E-02 0.473E-02
0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.496E+02 0.125E+03 0.533E+00 0.645E+00 -.236E+01 -.571E-02 0.385E-03 -.130E-02
-.114E+03 -.950E+02 0.779E+02 0.149E+03 0.897E+02 -.648E+02 -.353E+02 0.527E+01 -.131E+02 0.402E-01 -.130E-02 -.122E-01
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.184E+01 -.249E+01 -.379E+00 0.179E-02 0.617E-05 -.396E-03
-.205E+02 -.690E+01 -.456E+02 0.224E+02 0.642E+01 0.482E+02 -.187E+01 0.478E+00 -.252E+01 0.222E-02 -.621E-03 -.859E-03
0.182E+02 -.383E+02 0.422E+01 -.190E+02 0.413E+02 -.427E+01 0.800E+00 -.299E+01 0.500E-01 0.157E-02 0.390E-03 -.504E-03
0.183E+02 0.180E+02 -.269E+02 -.198E+02 -.194E+02 0.292E+02 0.157E+01 0.146E+01 -.226E+01 0.168E-02 -.648E-03 -.608E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.128E+01 0.266E+01 0.190E-02 -.133E-03 -.104E-02
-.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.547E+00 0.234E+01 0.147E-02 -.933E-03 0.376E-03
0.207E+02 0.409E+02 0.382E+00 -.230E+02 -.429E+02 -.542E+00 0.234E+01 0.200E+01 0.161E+00 0.143E-02 -.518E-03 0.119E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.440E+00 -.265E+01 0.209E-02 -.355E-04 -.800E-03
0.233E+02 -.359E+02 0.961E+02 -.260E+02 0.380E+02 -.104E+03 0.274E+01 -.206E+01 0.750E+01 0.321E-02 -.652E-03 0.861E-03
-.112E+02 -.336E+02 0.358E+02 0.120E+02 0.361E+02 -.374E+02 -.776E+00 -.251E+01 0.159E+01 -.128E-02 0.333E-03 -.971E-04
-.203E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.324E+02 -.128E+01 0.245E+01 0.133E+01 -.192E-02 -.655E-03 0.576E-03
-.188E+02 -.149E+02 0.283E+02 0.203E+02 0.155E+02 -.309E+02 -.141E+01 -.524E+00 0.262E+01 -.496E-03 -.607E-03 0.962E-03
-.222E+02 0.181E+02 -.279E+02 0.239E+02 -.200E+02 0.296E+02 -.172E+01 0.189E+01 -.173E+01 -.295E-02 0.590E-03 0.325E-02
-.434E+01 -.403E+02 -.225E+02 0.408E+01 0.429E+02 0.239E+02 0.240E+00 -.266E+01 -.147E+01 -.256E-02 0.863E-03 0.100E-03
0.280E+02 -.152E+02 -.259E+02 -.305E+02 0.168E+02 0.264E+02 0.258E+01 -.159E+01 -.461E+00 -.177E-02 -.133E-02 -.553E-03
-.124E+02 0.374E+01 -.446E+02 0.141E+02 -.349E+01 0.471E+02 -.170E+01 -.249E+00 -.249E+01 -.169E-02 0.347E-03 -.106E-03
0.891E+01 0.443E+02 -.134E+02 -.963E+01 -.472E+02 0.131E+02 0.720E+00 0.295E+01 0.364E+00 -.154E-02 0.212E-03 -.326E-03
0.331E+02 0.704E+02 0.386E+02 -.359E+02 -.765E+02 -.414E+02 0.279E+01 0.612E+01 0.276E+01 -.234E-02 0.157E-02 0.157E-02
0.509E+02 -.477E+02 0.120E+01 -.559E+02 0.528E+02 -.206E+00 0.504E+01 -.510E+01 -.100E+01 -.418E-03 -.110E-02 0.132E-02
-----------------------------------------------------------------------------------------------
0.308E+02 -.436E+01 0.150E+02 -.213E-13 0.711E-14 -.223E-12 -.309E+02 0.436E+01 -.150E+02 0.196E-01 0.349E-02 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78585 5.86232 6.26503 0.068480 -0.008598 -0.003489
11.68660 5.60712 6.56349 -0.045367 -0.001512 0.023917
9.42197 5.08528 4.96288 -0.064417 0.024042 0.000703
4.81317 7.24201 6.51825 0.003181 -0.005027 -0.003740
2.06208 5.98762 5.97952 -0.021456 0.004640 -0.012782
4.44957 4.23794 6.33608 0.011079 0.011603 0.003382
11.11161 5.38709 4.92794 0.007791 -0.000449 -0.009525
13.23119 6.33151 6.91162 -0.001170 0.001831 0.018613
10.73378 4.98529 7.89448 -0.005100 -0.001610 -0.007877
5.90787 7.48277 5.28838 0.015346 0.007700 -0.032068
3.92446 8.42755 6.69153 0.009175 -0.001427 -0.000112
5.69093 7.00894 7.69630 0.010174 -0.002677 -0.005043
1.69048 7.43210 5.95571 0.008488 0.004837 -0.000515
1.31804 5.28955 7.06533 -0.000635 -0.005307 -0.002896
1.68232 5.36108 4.67619 0.012523 -0.001292 -0.002165
5.38037 3.97171 5.19803 0.004185 -0.006639 0.000679
3.30271 3.28447 6.25393 0.005563 -0.005850 0.001277
5.18993 4.02808 7.61545 0.011275 -0.000087 -0.003946
5.55645 7.72483 4.41543 0.023833 -0.010660 0.030125
11.49304 6.61436 4.16419 -0.006708 0.000280 -0.001010
11.72513 4.18698 4.28133 -0.015373 -0.005848 0.000499
13.93549 6.57710 5.61313 0.005388 -0.010926 0.006535
14.06015 5.41651 7.74772 -0.012974 0.008803 0.019993
13.10946 7.63475 7.63505 -0.016443 0.009798 -0.004753
9.47995 5.76364 8.12043 -0.008368 -0.009408 -0.004712
11.59227 5.12257 9.11440 -0.013651 0.003617 -0.000579
10.38601 3.54403 7.71552 -0.004829 0.001048 -0.002635
9.03102 4.23415 4.57156 0.000779 0.021114 -0.003745
8.71461 5.80429 5.09817 0.019231 -0.021991 -0.004132
-----------------------------------------------------------------------------------
total drift: 0.002424 0.006266 -0.001896
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4990469788 eV
energy without entropy= -134.5142032652 energy(sigma->0) = -134.50409907
d Force =-0.5779067E-03[-0.578E-03,-0.578E-03] d Energy =-0.5835687E-03 0.566E-05
d Force = 0.2970665E-01[ 0.295E-01, 0.299E-01] d Ewald = 0.2970661E-01 0.479E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.998E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.8497
eigenvalue spectrum of G is 13.0014 9.5382 9.5382 5.1219 5.1219 2.8543 2.8543 2.9712 1.5490 1.5490
0.9934 0.9934 0.9748 0.6492 0.0352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9264610E-03 (-0.6786237E-01)
number of electron 64.0000020 magnetization
augmentation part 0.4915356 magnetization
free energy = -0.134499983229E+03 energy without entropy= -0.134515070414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.1119076E-02 (-0.1408980E-02)
number of electron 64.0000020 magnetization
augmentation part 0.4922705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8936
0.8936
free energy = -0.134501102304E+03 energy without entropy= -0.134516113859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) : 0.1233939E-03 (-0.2605094E-04)
number of electron 64.0000020 magnetization
augmentation part 0.4922512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6125
1.0126 2.2123
free energy = -0.134500978911E+03 energy without entropy= -0.134516036498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.3316232E-04 (-0.5238845E-04)
number of electron 64.0000020 magnetization
augmentation part 0.4915960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
2.1678 0.9690 0.7876
free energy = -0.134500945748E+03 energy without entropy= -0.134516141751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1058937E-05 (-0.1152062E-04)
number of electron 64.0000020 magnetization
augmentation part 0.4916162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.3473 0.8428 0.9845 0.9845
free energy = -0.134500944689E+03 energy without entropy= -0.134516123846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1806923E-05 (-0.4761081E-05)
number of electron 64.0000020 magnetization
augmentation part 0.4916162 magnetization
free energy = -0.134500942882E+03 energy without entropy= -0.134516086835E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3316 2 -71.9431 3 -72.2322 4 -93.2282 5 -92.8932
6 -93.0073 7 -92.7655 8 -92.6859 9 -92.6331 10 -80.0788
11 -40.1002 12 -40.0476 13 -40.1480 14 -40.0008 15 -40.0105
16 -40.1288 17 -40.2606 18 -40.1547 19 -44.4133 20 -39.6775
21 -39.7076 22 -39.9882 23 -39.8245 24 -39.8202 25 -39.7460
26 -39.8030 27 -39.7923 28 -42.9376 29 -42.8426
E-fermi : -5.0843 XC(G=0): -1.8715 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4473 2.00000
2 -20.3987 2.00000
3 -20.1019 2.00000
4 -19.6224 2.00000
5 -13.4880 2.00000
6 -12.9859 2.00000
7 -12.7984 2.00000
8 -12.6902 2.00000
9 -12.1408 2.00000
10 -11.4158 2.00000
11 -11.2473 2.00000
12 -10.7062 2.00000
13 -9.4081 2.00000
14 -9.2733 2.00000
15 -9.0529 2.00000
16 -8.8897 2.00000
17 -8.6691 2.00000
18 -8.4487 2.00000
19 -8.1472 2.00000
20 -8.0430 2.00000
21 -7.7964 2.00000
22 -7.6407 2.00000
23 -7.4103 2.00000
24 -7.3155 2.00000
25 -7.2705 2.00000
26 -7.2138 2.00000
27 -7.1388 2.00000
28 -6.9682 2.00000
29 -6.8012 2.00000
30 -5.7744 2.00001
31 -5.5033 2.01163
32 -5.2478 1.98875
33 -0.5695 -0.00000
34 -0.2942 -0.00000
35 -0.0435 -0.00000
36 0.0455 -0.00000
37 0.1377 -0.00000
38 0.4374 0.00000
39 0.5139 0.00000
40 0.6595 0.00000
41 0.7172 0.00000
42 0.8024 0.00000
43 0.8678 0.00000
44 0.9414 0.00000
45 1.0580 0.00000
46 1.1430 0.00000
47 1.2016 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4472 2.00000
2 -20.3987 2.00000
3 -20.1019 2.00000
4 -19.6224 2.00000
5 -13.4879 2.00000
6 -12.9859 2.00000
7 -12.7983 2.00000
8 -12.6901 2.00000
9 -12.1407 2.00000
10 -11.4155 2.00000
11 -11.2471 2.00000
12 -10.7061 2.00000
13 -9.4080 2.00000
14 -9.2731 2.00000
15 -9.0528 2.00000
16 -8.8896 2.00000
17 -8.6690 2.00000
18 -8.4486 2.00000
19 -8.1471 2.00000
20 -8.0430 2.00000
21 -7.7965 2.00000
22 -7.6408 2.00000
23 -7.4101 2.00000
24 -7.3154 2.00000
25 -7.2705 2.00000
26 -7.2136 2.00000
27 -7.1386 2.00000
28 -6.9680 2.00000
29 -6.8012 2.00000
30 -5.7742 2.00001
31 -5.5030 2.01169
32 -5.2477 1.98836
33 -0.5735 -0.00000
34 -0.2135 -0.00000
35 -0.0384 -0.00000
36 0.0770 -0.00000
37 0.1292 -0.00000
38 0.4533 0.00000
39 0.4884 0.00000
40 0.6623 0.00000
41 0.7426 0.00000
42 0.8000 0.00000
43 0.8941 0.00000
44 0.9388 0.00000
45 0.9695 0.00000
46 1.0186 0.00000
47 1.1251 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4472 2.00000
2 -20.3987 2.00000
3 -20.1019 2.00000
4 -19.6224 2.00000
5 -13.4879 2.00000
6 -12.9859 2.00000
7 -12.7983 2.00000
8 -12.6901 2.00000
9 -12.1407 2.00000
10 -11.4157 2.00000
11 -11.2471 2.00000
12 -10.7061 2.00000
13 -9.4080 2.00000
14 -9.2732 2.00000
15 -9.0528 2.00000
16 -8.8896 2.00000
17 -8.6690 2.00000
18 -8.4486 2.00000
19 -8.1471 2.00000
20 -8.0430 2.00000
21 -7.7963 2.00000
22 -7.6407 2.00000
23 -7.4102 2.00000
24 -7.3155 2.00000
25 -7.2706 2.00000
26 -7.2138 2.00000
27 -7.1387 2.00000
28 -6.9682 2.00000
29 -6.8011 2.00000
30 -5.7740 2.00001
31 -5.5028 2.01174
32 -5.2476 1.98820
33 -0.5766 -0.00000
34 -0.2745 -0.00000
35 0.0055 -0.00000
36 0.0924 -0.00000
37 0.1628 -0.00000
38 0.3654 0.00000
39 0.5437 0.00000
40 0.6013 0.00000
41 0.6950 0.00000
42 0.7556 0.00000
43 0.8851 0.00000
44 0.9832 0.00000
45 1.0299 0.00000
46 1.1498 0.00000
47 1.1772 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4471 2.00000
2 -20.3987 2.00000
3 -20.1019 2.00000
4 -19.6224 2.00000
5 -13.4878 2.00000
6 -12.9859 2.00000
7 -12.7982 2.00000
8 -12.6901 2.00000
9 -12.1406 2.00000
10 -11.4154 2.00000
11 -11.2470 2.00000
12 -10.7059 2.00000
13 -9.4079 2.00000
14 -9.2731 2.00000
15 -9.0528 2.00000
16 -8.8895 2.00000
17 -8.6689 2.00000
18 -8.4486 2.00000
19 -8.1470 2.00000
20 -8.0429 2.00000
21 -7.7965 2.00000
22 -7.6407 2.00000
23 -7.4100 2.00000
24 -7.3154 2.00000
25 -7.2705 2.00000
26 -7.2138 2.00000
27 -7.1386 2.00000
28 -6.9681 2.00000
29 -6.8011 2.00000
30 -5.7740 2.00001
31 -5.5027 2.01176
32 -5.2474 1.98780
33 -0.5798 -0.00000
34 -0.2065 -0.00000
35 0.0023 -0.00000
36 0.1013 -0.00000
37 0.2215 -0.00000
38 0.4131 0.00000
39 0.5046 0.00000
40 0.6167 0.00000
41 0.6759 0.00000
42 0.8289 0.00000
43 0.8528 0.00000
44 0.9473 0.00000
45 1.0089 0.00000
46 1.0225 0.00000
47 1.0787 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.528 -3.447 -0.022 0.012 0.006 0.005 -0.005 -0.003
-3.447 1.656 0.031 -0.006 -0.003 -0.004 0.003 0.002
-0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.012 -0.006 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.006 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2146.91877 -225.38728 -238.84354 230.21802 -63.53019 12.12106
Hartree 2491.24369 484.68028 446.99767 131.78335 -50.18219 3.71648
E(xc) -230.20261 -230.93275 -230.84444 0.21314 -0.00921 0.11583
Local -5278.09834 -914.02679 -861.40860 -358.01192 115.02131 -10.66995
n-local 108.58544 106.86165 104.64018 1.32868 0.63028 0.25993
augment -20.32778 -20.08403 -20.94325 0.05848 0.18480 -0.26928
Kinetic 773.88529 790.09319 791.68980 -5.39975 -2.13250 -5.36359
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5262515 -3.3264336 -3.2428842 0.1899886 -0.0176937 -0.0895381
in kB -1.8738439 -2.4673780 -2.4054053 0.1409238 -0.0131243 -0.0664148
external PRESSURE = -2.2488758 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.214E+02 -.146E+02 -.346E+02 -.199E+02 0.147E+02 -.828E-01 -.146E+01 -.388E-01 0.102E-01 0.328E-03 -.814E-02
-.314E+02 -.105E+02 -.259E+02 0.304E+02 0.114E+02 0.246E+02 0.103E+01 -.868E+00 0.127E+01 -.102E-01 0.547E-02 0.447E-02
0.600E+02 0.355E+02 0.609E+02 -.531E+02 -.360E+02 -.547E+02 -.691E+01 0.511E+00 -.626E+01 -.752E-02 0.584E-02 -.246E-02
0.108E+02 -.918E+02 -.995E+02 -.114E+02 0.929E+02 0.102E+03 0.559E+00 -.111E+01 -.216E+01 -.557E-03 -.205E-02 0.364E-03
0.990E+02 -.651E+01 0.233E+02 -.101E+03 0.679E+01 -.234E+02 0.234E+01 -.282E+00 0.413E-01 0.161E-02 0.408E-04 -.109E-02
-.262E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.503E+00 0.204E+01 -.201E+00 0.145E-02 0.178E-02 -.680E-03
-.542E+02 0.226E+01 0.120E+03 0.542E+02 -.262E+01 -.122E+03 -.467E-03 0.363E+00 0.208E+01 -.843E-03 0.923E-03 0.121E-02
-.863E+02 -.599E+02 -.365E+02 0.882E+02 0.602E+02 0.369E+02 -.183E+01 -.299E+00 -.400E+00 -.113E-02 0.101E-02 0.261E-02
0.444E+02 0.491E+02 -.123E+03 -.450E+02 -.498E+02 0.125E+03 0.530E+00 0.645E+00 -.236E+01 -.914E-03 0.874E-03 0.225E-03
-.114E+03 -.954E+02 0.777E+02 0.149E+03 0.903E+02 -.645E+02 -.352E+02 0.512E+01 -.132E+02 0.630E-02 0.137E-02 0.274E-02
0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.381E+00 0.197E-03 -.318E-03 -.801E-04
-.205E+02 -.688E+01 -.457E+02 0.224E+02 0.640E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 0.294E-04 -.266E-03 -.170E-03
0.182E+02 -.383E+02 0.419E+01 -.190E+02 0.413E+02 -.424E+01 0.799E+00 -.299E+01 0.479E-01 0.410E-03 0.105E-04 -.191E-03
0.184E+02 0.180E+02 -.269E+02 -.199E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 0.257E-03 -.133E-03 0.111E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.127E+01 0.266E+01 0.567E-03 0.398E-04 -.452E-04
-.176E+02 0.264E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.556E+00 0.233E+01 0.963E-04 0.356E-03 0.168E-03
0.207E+02 0.408E+02 0.331E+00 -.231E+02 -.428E+02 -.487E+00 0.234E+01 0.200E+01 0.158E+00 0.195E-03 0.114E-03 -.136E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.438E+00 -.265E+01 0.337E-03 0.208E-03 -.190E-03
0.232E+02 -.357E+02 0.963E+02 -.260E+02 0.377E+02 -.104E+03 0.273E+01 -.204E+01 0.751E+01 -.463E-03 0.820E-04 -.768E-03
-.113E+02 -.336E+02 0.359E+02 0.121E+02 0.361E+02 -.375E+02 -.778E+00 -.251E+01 0.159E+01 -.293E-03 0.130E-03 0.164E-03
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 0.252E-05 -.110E-03 -.821E-04
-.189E+02 -.148E+02 0.282E+02 0.204E+02 0.153E+02 -.308E+02 -.142E+01 -.515E+00 0.261E+01 -.144E-03 0.336E-03 0.865E-04
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.200E+02 0.297E+02 -.171E+01 0.189E+01 -.174E+01 -.347E-03 0.741E-04 0.463E-03
-.436E+01 -.403E+02 -.224E+02 0.411E+01 0.430E+02 0.238E+02 0.242E+00 -.266E+01 -.147E+01 -.366E-03 -.277E-03 0.375E-03
0.280E+02 -.151E+02 -.260E+02 -.305E+02 0.167E+02 0.264E+02 0.258E+01 -.159E+01 -.465E+00 -.975E-05 -.565E-04 0.335E-04
-.124E+02 0.372E+01 -.446E+02 0.141E+02 -.347E+01 0.471E+02 -.171E+01 -.253E+00 -.248E+01 -.733E-04 0.178E-03 -.114E-03
0.883E+01 0.443E+02 -.134E+02 -.955E+01 -.472E+02 0.130E+02 0.714E+00 0.295E+01 0.365E+00 -.309E-03 0.136E-03 0.247E-03
0.331E+02 0.703E+02 0.387E+02 -.359E+02 -.764E+02 -.415E+02 0.279E+01 0.611E+01 0.276E+01 -.611E-03 0.455E-03 0.350E-04
0.508E+02 -.477E+02 0.101E+01 -.558E+02 0.528E+02 0.151E-01 0.505E+01 -.510E+01 -.103E+01 0.655E-04 -.432E-03 -.121E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.415E+01 0.148E+02 -.924E-13 0.213E-13 -.493E-13 -.309E+02 0.413E+01 -.148E+02 -.197E-02 0.161E-01 -.971E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79037 5.86229 6.26157 0.069321 -0.008526 0.000079
11.68184 5.60935 6.56395 -0.051484 -0.006504 0.026765
9.41852 5.08755 4.96052 -0.057032 0.016022 0.005167
4.81723 7.24205 6.51721 -0.006477 -0.011976 0.007491
2.06602 5.98754 5.97788 -0.019139 -0.000247 -0.016831
4.45305 4.23768 6.33516 0.005501 0.001204 0.002733
11.10857 5.38774 4.92798 0.005806 0.006543 -0.008684
13.22675 6.33186 6.91522 0.002520 0.000661 0.011627
10.72972 4.98493 7.89460 0.007627 0.001881 -0.010568
5.91214 7.48422 5.28862 0.037350 0.007611 -0.036065
3.92814 8.42711 6.69132 0.007961 -0.000609 -0.000040
5.69488 7.00833 7.69557 0.006291 -0.002268 -0.008105
1.69474 7.43191 5.95508 0.006291 0.007524 -0.000895
1.32233 5.28842 7.06337 -0.002312 -0.003707 -0.001932
1.68623 5.36145 4.67420 0.011236 0.000522 -0.000199
5.38334 3.96741 5.19755 0.003564 -0.003465 0.000408
3.30495 3.28514 6.25456 0.009034 -0.003323 0.002000
5.19347 4.02887 7.61466 0.010728 0.001233 -0.004091
5.56156 7.72342 4.41476 0.020380 -0.007541 0.023596
11.49161 6.61347 4.16260 -0.005073 0.002324 0.000888
11.72156 4.18669 4.28299 -0.015734 -0.008509 0.000123
13.93609 6.57273 5.61846 0.003128 -0.010079 0.007364
14.05154 5.41775 7.75636 -0.011053 0.008423 0.020566
13.10436 7.63731 7.63425 -0.016163 0.011658 -0.003048
9.47481 5.76084 8.12198 -0.011721 -0.008304 -0.006712
11.58928 5.12389 9.11373 -0.018460 0.001692 -0.000483
10.38488 3.54307 7.71505 -0.006545 0.000848 -0.003230
9.02713 4.23678 4.56885 0.000763 0.021630 -0.003062
8.71138 5.80583 5.09898 0.013693 -0.014718 -0.004862
-----------------------------------------------------------------------------------
total drift: 0.016500 -0.005539 0.006320
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5009428824 eV
energy without entropy= -134.5160868354 energy(sigma->0) = -134.50599087
d Force = 0.1910272E-02[ 0.185E-02, 0.197E-02] d Energy = 0.1895904E-02 0.144E-04
d Force = 0.3695930E-01[ 0.365E-01, 0.374E-01] d Ewald = 0.3695749E-01 0.181E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.100E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.7259
eigenvalue spectrum of G is 11.3234 7.1420 7.1420 6.8579 6.8579 5.3762 1.8709 1.8709 1.5665 1.5665
1.2047 1.2047 0.0424 0.9317 0.9317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4361484E-03 (-0.6279612E-02)
number of electron 64.0000020 magnetization
augmentation part 0.4918925 magnetization
free energy = -0.134501380838E+03 energy without entropy= -0.134516500781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1029302E-03 (-0.1279669E-03)
number of electron 64.0000020 magnetization
augmentation part 0.4920499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
0.9352
free energy = -0.134501483768E+03 energy without entropy= -0.134516580581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.8948339E-05 (-0.2200147E-05)
number of electron 64.0000020 magnetization
augmentation part 0.4920499 magnetization
free energy = -0.134501474820E+03 energy without entropy= -0.134516584649E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3332 2 -71.9431 3 -72.2338 4 -93.2289 5 -92.8934
6 -93.0079 7 -92.7654 8 -92.6856 9 -92.6333 10 -80.0782
11 -40.0981 12 -40.0498 13 -40.1468 14 -39.9984 15 -40.0104
16 -40.1311 17 -40.2599 18 -40.1552 19 -44.4151 20 -39.6775
21 -39.7057 22 -39.9848 23 -39.8232 24 -39.8213 25 -39.7481
26 -39.8024 27 -39.7933 28 -42.9398 29 -42.8447
E-fermi : -5.0844 XC(G=0): -1.8709 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4470 2.00000
2 -20.3997 2.00000
3 -20.1032 2.00000
4 -19.6225 2.00000
5 -13.4890 2.00000
6 -12.9858 2.00000
7 -12.7991 2.00000
8 -12.6894 2.00000
9 -12.1415 2.00000
10 -11.4168 2.00000
11 -11.2481 2.00000
12 -10.7061 2.00000
13 -9.4086 2.00000
14 -9.2728 2.00000
15 -9.0534 2.00000
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46 1.1428 0.00000
47 1.2018 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4469 2.00000
2 -20.3996 2.00000
3 -20.1032 2.00000
4 -19.6225 2.00000
5 -13.4889 2.00000
6 -12.9857 2.00000
7 -12.7991 2.00000
8 -12.6894 2.00000
9 -12.1414 2.00000
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25 -7.2703 2.00000
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27 -7.1400 2.00000
28 -6.9674 2.00000
29 -6.8000 2.00000
30 -5.7752 2.00001
31 -5.5037 2.01156
32 -5.2478 1.98850
33 -0.5731 -0.00000
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36 0.0778 -0.00000
37 0.1293 -0.00000
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40 0.6622 0.00000
41 0.7425 0.00000
42 0.8003 0.00000
43 0.8939 0.00000
44 0.9389 0.00000
45 0.9700 0.00000
46 1.0191 0.00000
47 1.1256 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4469 2.00000
2 -20.3996 2.00000
3 -20.1032 2.00000
4 -19.6225 2.00000
5 -13.4889 2.00000
6 -12.9857 2.00000
7 -12.7991 2.00000
8 -12.6894 2.00000
9 -12.1414 2.00000
10 -11.4167 2.00000
11 -11.2480 2.00000
12 -10.7060 2.00000
13 -9.4084 2.00000
14 -9.2728 2.00000
15 -9.0533 2.00000
16 -8.8897 2.00000
17 -8.6690 2.00000
18 -8.4482 2.00000
19 -8.1474 2.00000
20 -8.0427 2.00000
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29 -6.7999 2.00000
30 -5.7749 2.00001
31 -5.5035 2.01161
32 -5.2477 1.98834
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44 0.9831 0.00000
45 1.0303 0.00000
46 1.1497 0.00000
47 1.1770 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4468 2.00000
2 -20.3996 2.00000
3 -20.1032 2.00000
4 -19.6225 2.00000
5 -13.4888 2.00000
6 -12.9857 2.00000
7 -12.7990 2.00000
8 -12.6894 2.00000
9 -12.1414 2.00000
10 -11.4165 2.00000
11 -11.2478 2.00000
12 -10.7058 2.00000
13 -9.4084 2.00000
14 -9.2726 2.00000
15 -9.0533 2.00000
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18 -8.4481 2.00000
19 -8.1472 2.00000
20 -8.0426 2.00000
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23 -7.4098 2.00000
24 -7.3158 2.00000
25 -7.2703 2.00000
26 -7.2142 2.00000
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28 -6.9675 2.00000
29 -6.7999 2.00000
30 -5.7750 2.00001
31 -5.5034 2.01163
32 -5.2476 1.98794
33 -0.5794 -0.00000
34 -0.2065 -0.00000
35 0.0024 -0.00000
36 0.1019 -0.00000
37 0.2215 -0.00000
38 0.4126 0.00000
39 0.5052 0.00000
40 0.6170 0.00000
41 0.6755 0.00000
42 0.8295 0.00000
43 0.8529 0.00000
44 0.9476 0.00000
45 1.0091 0.00000
46 1.0236 0.00000
47 1.0782 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.014 0.006 0.005 -0.006 -0.003
-3.448 1.656 0.031 -0.008 -0.002 -0.004 0.004 0.002
-0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.014 -0.008 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.006 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2146.45488 -225.26325 -238.54676 230.17311 -63.37085 12.28815
Hartree 2490.83004 484.83058 447.22098 131.65395 -50.12713 3.83748
E(xc) -230.20266 -230.93292 -230.84384 0.21323 -0.00835 0.11596
Local -5277.20844 -914.32459 -861.89788 -357.81202 114.84274 -10.95854
n-local 108.58379 106.85832 104.63463 1.33634 0.62928 0.25476
augment -20.32665 -20.08153 -20.94309 0.05694 0.18308 -0.26859
Kinetic 773.89126 790.11813 791.67201 -5.41865 -2.17442 -5.35642
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5084939 -3.3259682 -3.2346604 0.2028893 -0.0256581 -0.0871946
in kB -1.8606723 -2.4670328 -2.3993053 0.1504929 -0.0190318 -0.0646765
external PRESSURE = -2.2423368 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
-----------------------------------------------------------------------------------------------
0.348E+02 0.214E+02 -.145E+02 -.346E+02 -.199E+02 0.145E+02 -.846E-01 -.147E+01 -.154E-01 -.262E-01 -.304E-02 0.186E-01
-.315E+02 -.106E+02 -.258E+02 0.304E+02 0.115E+02 0.246E+02 0.103E+01 -.884E+00 0.128E+01 0.283E-01 -.103E-01 -.510E-02
0.599E+02 0.355E+02 0.610E+02 -.530E+02 -.360E+02 -.548E+02 -.692E+01 0.504E+00 -.622E+01 0.158E-01 -.113E-01 0.183E-01
0.108E+02 -.918E+02 -.995E+02 -.114E+02 0.929E+02 0.102E+03 0.563E+00 -.110E+01 -.216E+01 -.530E-02 -.213E-03 0.295E-02
0.991E+02 -.651E+01 0.233E+02 -.101E+03 0.679E+01 -.233E+02 0.234E+01 -.279E+00 0.396E-01 -.389E-02 -.739E-03 0.449E-02
-.262E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.499E+00 0.204E+01 -.206E+00 -.473E-02 0.107E-03 0.190E-02
-.543E+02 0.227E+01 0.120E+03 0.543E+02 -.263E+01 -.122E+03 0.497E-02 0.369E+00 0.209E+01 0.603E-02 -.178E-02 0.176E-02
-.864E+02 -.599E+02 -.365E+02 0.882E+02 0.602E+02 0.369E+02 -.184E+01 -.299E+00 -.394E+00 0.521E-02 -.295E-02 -.427E-02
0.444E+02 0.492E+02 -.123E+03 -.450E+02 -.498E+02 0.125E+03 0.514E+00 0.643E+00 -.236E+01 0.324E-02 -.149E-02 0.395E-03
-.114E+03 -.955E+02 0.776E+02 0.149E+03 0.904E+02 -.644E+02 -.352E+02 0.507E+01 -.132E+02 -.333E-01 -.189E-01 -.136E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.381E+00 -.166E-02 -.355E-03 0.418E-03
-.205E+02 -.688E+01 -.457E+02 0.224E+02 0.640E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 -.175E-02 0.209E-04 0.845E-03
0.182E+02 -.383E+02 0.418E+01 -.190E+02 0.412E+02 -.423E+01 0.800E+00 -.299E+01 0.469E-01 -.186E-02 -.880E-03 0.819E-03
0.184E+02 0.180E+02 -.269E+02 -.200E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 -.207E-02 0.104E-02 0.199E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.127E+01 0.266E+01 -.184E-02 0.413E-04 0.158E-02
-.176E+02 0.264E+02 0.281E+02 0.195E+02 -.270E+02 -.305E+02 -.190E+01 0.558E+00 0.233E+01 -.133E-02 0.143E-02 0.473E-05
0.208E+02 0.408E+02 0.315E+00 -.231E+02 -.428E+02 -.470E+00 0.234E+01 0.200E+01 0.157E+00 -.104E-02 0.203E-03 0.130E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.152E+01 0.437E+00 -.265E+01 -.166E-02 -.190E-03 0.576E-03
0.232E+02 -.356E+02 0.963E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.752E+01 -.277E-02 -.546E-03 -.134E-02
-.114E+02 -.335E+02 0.359E+02 0.121E+02 0.361E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.158E-02 0.187E-04 0.878E-03
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 0.176E-02 0.255E-03 -.127E-03
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.512E+00 0.261E+01 0.392E-03 0.728E-03 -.810E-03
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.200E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 0.358E-02 -.630E-04 -.359E-02
-.437E+01 -.403E+02 -.224E+02 0.411E+01 0.430E+02 0.238E+02 0.241E+00 -.266E+01 -.146E+01 0.250E-02 -.110E-02 -.408E-03
0.279E+02 -.151E+02 -.260E+02 -.305E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.466E+00 0.163E-02 0.820E-03 -.488E-03
-.124E+02 0.372E+01 -.446E+02 0.141E+02 -.346E+01 0.471E+02 -.171E+01 -.254E+00 -.248E+01 0.916E-03 -.630E-03 0.168E-03
0.880E+01 0.443E+02 -.134E+02 -.952E+01 -.472E+02 0.130E+02 0.712E+00 0.295E+01 0.365E+00 0.778E-03 0.989E-04 0.524E-04
0.331E+02 0.703E+02 0.387E+02 -.359E+02 -.764E+02 -.415E+02 0.280E+01 0.612E+01 0.276E+01 0.155E-02 -.267E-02 0.132E-02
0.508E+02 -.477E+02 0.925E+00 -.558E+02 0.528E+02 0.103E+00 0.504E+01 -.510E+01 -.104E+01 0.196E-03 0.397E-03 0.180E-02
-----------------------------------------------------------------------------------------------
0.309E+02 -.404E+01 0.148E+02 -.711E-14 0.000E+00 -.788E-13 -.309E+02 0.409E+01 -.148E+02 -.160E-01 -.520E-01 0.397E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79172 5.86235 6.26054 0.071279 -0.011545 0.000197
11.68034 5.60997 6.56410 -0.052456 -0.005675 0.023760
9.41762 5.08814 4.95950 -0.063472 0.023480 0.007268
4.81831 7.24196 6.51708 -0.006636 -0.006165 0.004408
2.06727 5.98745 5.97734 -0.020404 0.003240 -0.019344
4.45402 4.23757 6.33483 0.005486 0.002419 0.002577
11.10760 5.38801 4.92784 0.012403 0.005711 -0.005877
13.22537 6.33197 6.91627 0.003844 -0.000358 0.016064
10.72870 4.98486 7.89464 0.002609 0.000207 -0.008832
5.91338 7.48484 5.28863 0.034376 0.003524 -0.028512
3.92909 8.42702 6.69141 0.009692 -0.002210 -0.000230
5.69588 7.00817 7.69537 0.007798 -0.003063 -0.007020
1.69598 7.43191 5.95492 0.007024 0.006364 -0.001441
1.32377 5.28800 7.06278 -0.002222 -0.003762 -0.001865
1.68734 5.36153 4.67355 0.012355 0.000921 0.000209
5.38423 3.96602 5.19743 0.003974 -0.002681 0.000050
3.30561 3.28550 6.25476 0.008557 -0.004522 0.001811
5.19444 4.02918 7.61446 0.011101 0.001505 -0.004929
5.56315 7.72294 4.41456 0.016305 -0.005110 0.015976
11.49124 6.61323 4.16201 -0.004622 0.003164 0.001394
11.72057 4.18656 4.28350 -0.015961 -0.008130 0.000060
13.93633 6.57133 5.62017 0.003292 -0.009707 0.006579
14.04873 5.41798 7.75902 -0.010829 0.008944 0.020921
13.10286 7.63812 7.63408 -0.016179 0.011072 -0.003092
9.47333 5.76000 8.12258 -0.010988 -0.009011 -0.007531
11.58854 5.12435 9.11343 -0.018466 0.001250 0.000925
10.38465 3.54284 7.71495 -0.006744 0.000515 -0.003266
9.02598 4.23753 4.56801 0.000491 0.018808 -0.003835
8.71044 5.80626 5.09927 0.018393 -0.019185 -0.006427
-----------------------------------------------------------------------------------
total drift: 0.006627 -0.004114 0.010526
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5014748196 eV
energy without entropy= -134.5165846486 energy(sigma->0) = -134.50651143
d Force = 0.5444500E-03[ 0.541E-03, 0.548E-03] d Energy = 0.5319372E-03 0.125E-04
d Force = 0.4308098E-01[ 0.431E-01, 0.430E-01] d Ewald = 0.4308093E-01 0.458E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.103E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.1306
eigenvalue spectrum of G is 12.4474 12.4474 12.1081 5.4512 4.1794 4.1794 2.5135 2.5135 1.2627 1.2627
0.9452 0.4723 0.4723 0.8522 0.8522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3617084E-04 (-0.2291125E-03)
number of electron 64.0000020 magnetization
augmentation part 0.4919792 magnetization
free energy = -0.134501519939E+03 energy without entropy= -0.134516661577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 385
total energy-change (2. order) :-0.2010319E-05 (-0.2793167E-05)
number of electron 64.0000020 magnetization
augmentation part 0.4919792 magnetization
free energy = -0.134501521949E+03 energy without entropy= -0.134516660430E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3335 2 -71.9434 3 -72.2316 4 -93.2287 5 -92.8942
6 -93.0081 7 -92.7653 8 -92.6862 9 -92.6333 10 -80.0757
11 -40.0996 12 -40.0489 13 -40.1480 14 -40.0009 15 -40.0109
16 -40.1302 17 -40.2609 18 -40.1550 19 -44.4144 20 -39.6776
21 -39.7065 22 -39.9869 23 -39.8248 24 -39.8208 25 -39.7470
26 -39.8036 27 -39.7931 28 -42.9387 29 -42.8421
E-fermi : -5.0842 XC(G=0): -1.8707 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4459 2.00000
2 -20.3984 2.00000
3 -20.1036 2.00000
4 -19.6222 2.00000
5 -13.4888 2.00000
6 -12.9861 2.00000
7 -12.7992 2.00000
8 -12.6894 2.00000
9 -12.1416 2.00000
10 -11.4160 2.00000
11 -11.2479 2.00000
12 -10.7060 2.00000
13 -9.4084 2.00000
14 -9.2730 2.00000
15 -9.0534 2.00000
16 -8.8899 2.00000
17 -8.6687 2.00000
18 -8.4484 2.00000
19 -8.1472 2.00000
20 -8.0426 2.00000
21 -7.7968 2.00000
22 -7.6406 2.00000
23 -7.4103 2.00000
24 -7.3162 2.00000
25 -7.2704 2.00000
26 -7.2144 2.00000
27 -7.1405 2.00000
28 -6.9679 2.00000
29 -6.7994 2.00000
30 -5.7757 2.00001
31 -5.5033 2.01161
32 -5.2477 1.98877
33 -0.5689 -0.00000
34 -0.2938 -0.00000
35 -0.0443 -0.00000
36 0.0456 -0.00000
37 0.1382 -0.00000
38 0.4370 0.00000
39 0.5138 0.00000
40 0.6590 0.00000
41 0.7177 0.00000
42 0.8027 0.00000
43 0.8673 0.00000
44 0.9415 0.00000
45 1.0580 0.00000
46 1.1429 0.00000
47 1.2017 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4457 2.00000
2 -20.3983 2.00000
3 -20.1036 2.00000
4 -19.6222 2.00000
5 -13.4887 2.00000
6 -12.9861 2.00000
7 -12.7991 2.00000
8 -12.6894 2.00000
9 -12.1415 2.00000
10 -11.4157 2.00000
11 -11.2477 2.00000
12 -10.7059 2.00000
13 -9.4083 2.00000
14 -9.2728 2.00000
15 -9.0533 2.00000
16 -8.8898 2.00000
17 -8.6686 2.00000
18 -8.4483 2.00000
19 -8.1471 2.00000
20 -8.0426 2.00000
21 -7.7969 2.00000
22 -7.6407 2.00000
23 -7.4101 2.00000
24 -7.3161 2.00000
25 -7.2703 2.00000
26 -7.2143 2.00000
27 -7.1403 2.00000
28 -6.9677 2.00000
29 -6.7995 2.00000
30 -5.7756 2.00001
31 -5.5030 2.01167
32 -5.2475 1.98839
33 -0.5730 -0.00000
34 -0.2135 -0.00000
35 -0.0391 -0.00000
36 0.0779 -0.00000
37 0.1289 -0.00000
38 0.4541 0.00000
39 0.4879 0.00000
40 0.6621 0.00000
41 0.7422 0.00000
42 0.8001 0.00000
43 0.8937 0.00000
44 0.9388 0.00000
45 0.9702 0.00000
46 1.0192 0.00000
47 1.1253 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4458 2.00000
2 -20.3983 2.00000
3 -20.1036 2.00000
4 -19.6222 2.00000
5 -13.4886 2.00000
6 -12.9861 2.00000
7 -12.7991 2.00000
8 -12.6894 2.00000
9 -12.1415 2.00000
10 -11.4159 2.00000
11 -11.2478 2.00000
12 -10.7059 2.00000
13 -9.4083 2.00000
14 -9.2729 2.00000
15 -9.0533 2.00000
16 -8.8898 2.00000
17 -8.6686 2.00000
18 -8.4483 2.00000
19 -8.1471 2.00000
20 -8.0425 2.00000
21 -7.7967 2.00000
22 -7.6406 2.00000
23 -7.4102 2.00000
24 -7.3161 2.00000
25 -7.2704 2.00000
26 -7.2145 2.00000
27 -7.1405 2.00000
28 -6.9678 2.00000
29 -6.7994 2.00000
30 -5.7753 2.00001
31 -5.5027 2.01172
32 -5.2475 1.98822
33 -0.5761 -0.00000
34 -0.2743 -0.00000
35 0.0053 -0.00000
36 0.0926 -0.00000
37 0.1630 -0.00000
38 0.3652 0.00000
39 0.5437 0.00000
40 0.6010 0.00000
41 0.6943 0.00000
42 0.7559 0.00000
43 0.8847 0.00000
44 0.9827 0.00000
45 1.0302 0.00000
46 1.1496 0.00000
47 1.1770 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4457 2.00000
2 -20.3983 2.00000
3 -20.1035 2.00000
4 -19.6222 2.00000
5 -13.4886 2.00000
6 -12.9861 2.00000
7 -12.7990 2.00000
8 -12.6894 2.00000
9 -12.1415 2.00000
10 -11.4156 2.00000
11 -11.2477 2.00000
12 -10.7057 2.00000
13 -9.4083 2.00000
14 -9.2728 2.00000
15 -9.0533 2.00000
16 -8.8897 2.00000
17 -8.6685 2.00000
18 -8.4483 2.00000
19 -8.1470 2.00000
20 -8.0425 2.00000
21 -7.7969 2.00000
22 -7.6406 2.00000
23 -7.4101 2.00000
24 -7.3160 2.00000
25 -7.2703 2.00000
26 -7.2144 2.00000
27 -7.1404 2.00000
28 -6.9678 2.00000
29 -6.7994 2.00000
30 -5.7753 2.00001
31 -5.5026 2.01174
32 -5.2473 1.98783
33 -0.5793 -0.00000
34 -0.2066 -0.00000
35 0.0021 -0.00000
36 0.1021 -0.00000
37 0.2211 -0.00000
38 0.4127 0.00000
39 0.5053 0.00000
40 0.6165 0.00000
41 0.6751 0.00000
42 0.8300 0.00000
43 0.8526 0.00000
44 0.9470 0.00000
45 1.0090 0.00000
46 1.0238 0.00000
47 1.0777 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.012 0.006 0.005 -0.005 -0.003
-3.448 1.656 0.031 -0.006 -0.002 -0.004 0.003 0.002
-0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.012 -0.006 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.006 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2146.34104 -225.24023 -238.49736 230.17990 -63.31199 12.30233
Hartree 2490.72485 484.82884 447.24700 131.65095 -50.09875 3.85228
E(xc) -230.20362 -230.93325 -230.84437 0.21339 -0.00846 0.11567
Local -5277.00538 -914.35408 -861.97643 -357.80859 114.76039 -10.99753
n-local 108.58774 106.86073 104.63521 1.33345 0.63225 0.25536
augment -20.32830 -20.08323 -20.94487 0.05680 0.18240 -0.26832
Kinetic 773.87604 790.11149 791.65694 -5.42490 -2.18260 -5.35067
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5383381 -3.3404502 -3.2545935 0.2010001 -0.0267539 -0.0908883
in kB -1.8828091 -2.4777748 -2.4140907 0.1490916 -0.0198447 -0.0674163
external PRESSURE = -2.2582249 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
-----------------------------------------------------------------------------------------------
0.348E+02 0.214E+02 -.145E+02 -.346E+02 -.199E+02 0.145E+02 -.892E-01 -.147E+01 -.885E-02 -.356E-03 -.112E-02 0.487E-02
-.314E+02 -.106E+02 -.258E+02 0.304E+02 0.115E+02 0.246E+02 0.104E+01 -.886E+00 0.128E+01 0.109E-02 -.171E-02 0.292E-02
0.599E+02 0.355E+02 0.611E+02 -.530E+02 -.359E+02 -.549E+02 -.692E+01 0.494E+00 -.619E+01 -.223E-02 -.350E-02 0.149E-01
0.108E+02 -.918E+02 -.995E+02 -.114E+02 0.929E+02 0.102E+03 0.560E+00 -.110E+01 -.216E+01 0.910E-03 -.127E-02 -.432E-03
0.991E+02 -.651E+01 0.233E+02 -.101E+03 0.679E+01 -.233E+02 0.234E+01 -.279E+00 0.396E-01 -.392E-03 -.201E-03 0.812E-03
-.262E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.499E+00 0.204E+01 -.206E+00 0.528E-03 0.288E-03 0.363E-03
-.544E+02 0.227E+01 0.120E+03 0.544E+02 -.263E+01 -.122E+03 0.632E-02 0.369E+00 0.209E+01 -.497E-03 -.485E-03 0.216E-02
-.864E+02 -.599E+02 -.365E+02 0.882E+02 0.602E+02 0.369E+02 -.184E+01 -.301E+00 -.396E+00 0.515E-03 0.688E-04 0.366E-03
0.444E+02 0.492E+02 -.122E+03 -.450E+02 -.498E+02 0.125E+03 0.516E+00 0.644E+00 -.236E+01 -.806E-03 -.199E-03 -.145E-03
-.114E+03 -.955E+02 0.776E+02 0.149E+03 0.905E+02 -.644E+02 -.352E+02 0.506E+01 -.132E+02 0.249E-02 -.807E-02 -.619E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.381E+00 -.152E-03 -.230E-03 -.300E-05
-.205E+02 -.687E+01 -.457E+02 0.224E+02 0.639E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 0.244E-04 -.220E-03 -.138E-04
0.182E+02 -.383E+02 0.418E+01 -.190E+02 0.412E+02 -.423E+01 0.799E+00 -.299E+01 0.469E-01 -.236E-03 -.112E-03 0.169E-03
0.184E+02 0.180E+02 -.269E+02 -.200E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 -.356E-03 0.199E-03 0.253E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.127E+01 0.266E+01 -.112E-03 -.210E-04 0.277E-03
-.176E+02 0.264E+02 0.281E+02 0.195E+02 -.270E+02 -.305E+02 -.190E+01 0.559E+00 0.233E+01 -.709E-04 0.508E-03 0.114E-03
0.208E+02 0.408E+02 0.313E+00 -.231E+02 -.428E+02 -.467E+00 0.234E+01 0.200E+01 0.156E+00 0.457E-04 -.124E-03 0.611E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.152E+01 0.437E+00 -.265E+01 0.780E-04 -.137E-03 0.670E-04
0.232E+02 -.356E+02 0.963E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.752E+01 0.461E-03 -.922E-03 0.103E-02
-.114E+02 -.335E+02 0.359E+02 0.121E+02 0.361E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.189E-03 0.179E-03 0.408E-03
-.204E+02 0.357E+02 0.310E+02 0.217E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 0.161E-03 -.190E-03 0.249E-05
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.511E+00 0.261E+01 0.147E-04 0.353E-03 -.226E-03
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.200E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 0.639E-03 0.163E-03 -.512E-03
-.437E+01 -.403E+02 -.223E+02 0.412E+01 0.430E+02 0.238E+02 0.242E+00 -.266E+01 -.146E+01 0.254E-03 -.146E-03 -.398E-04
0.279E+02 -.151E+02 -.260E+02 -.305E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.467E+00 0.230E-03 0.237E-05 -.490E-03
-.124E+02 0.372E+01 -.446E+02 0.141E+02 -.346E+01 0.471E+02 -.171E+01 -.254E+00 -.248E+01 -.169E-03 -.121E-03 -.310E-04
0.880E+01 0.443E+02 -.134E+02 -.952E+01 -.472E+02 0.130E+02 0.712E+00 0.295E+01 0.365E+00 -.239E-03 0.230E-03 -.180E-04
0.331E+02 0.703E+02 0.387E+02 -.359E+02 -.764E+02 -.415E+02 0.280E+01 0.612E+01 0.276E+01 0.465E-04 -.405E-04 0.169E-02
0.508E+02 -.477E+02 0.895E+00 -.558E+02 0.527E+02 0.136E+00 0.505E+01 -.510E+01 -.104E+01 0.296E-03 -.794E-03 0.140E-02
-----------------------------------------------------------------------------------------------
0.309E+02 -.405E+01 0.147E+02 0.213E-13 -.142E-13 0.442E-13 -.309E+02 0.407E+01 -.148E+02 0.236E-02 -.176E-01 0.237E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79188 5.86239 6.26028 0.065644 -0.012553 0.002010
11.68012 5.61008 6.56409 -0.048564 -0.005532 0.023726
9.41756 5.08828 4.95903 -0.061566 0.022208 0.008867
4.81834 7.24202 6.51711 -0.005328 -0.005572 0.003974
2.06738 5.98745 5.97723 -0.017004 0.004548 -0.020130
4.45412 4.23760 6.33475 0.005150 0.001763 0.002907
11.10754 5.38808 4.92778 0.011548 0.005082 -0.005740
13.22521 6.33194 6.91649 0.002404 -0.000741 0.013658
10.72858 4.98486 7.89471 0.003093 0.000491 -0.009406
5.91348 7.48505 5.28878 0.035518 0.002831 -0.027576
3.92914 8.42705 6.69149 0.008752 -0.001974 0.000165
5.69592 7.00813 7.69538 0.007145 -0.002904 -0.006835
1.69610 7.43189 5.95489 0.006462 0.006331 -0.001208
1.32399 5.28791 7.06269 -0.002746 -0.003573 -0.001675
1.68743 5.36153 4.67343 0.011899 0.001081 0.000783
5.38434 3.96577 5.19744 0.003706 -0.002235 -0.000099
3.30563 3.28563 6.25476 0.008229 -0.004594 0.001797
5.19446 4.02931 7.61442 0.010773 0.001431 -0.004711
5.56342 7.72284 4.41457 0.015484 -0.004571 0.013879
11.49123 6.61321 4.16187 -0.004150 0.003341 0.001662
11.72055 4.18657 4.28360 -0.015693 -0.008088 -0.000024
13.93639 6.57113 5.62045 0.003081 -0.009648 0.006729
14.04836 5.41790 7.75936 -0.010026 0.008712 0.020415
13.10273 7.63816 7.63414 -0.015693 0.011092 -0.002910
9.47317 5.75986 8.12280 -0.010903 -0.008764 -0.007740
11.58858 5.12443 9.11336 -0.018382 0.001019 0.001253
10.38468 3.54282 7.71496 -0.006725 0.000243 -0.003217
9.02587 4.23752 4.56791 0.000452 0.018340 -0.004369
8.71030 5.80623 5.09928 0.017440 -0.017764 -0.006184
-----------------------------------------------------------------------------------
total drift: 0.008230 -0.003296 0.010171
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5015219491 eV
energy without entropy= -134.5166604300 energy(sigma->0) = -134.50656811
d Force = 0.4914819E-04[ 0.469E-04, 0.514E-04] d Energy = 0.4712950E-04 0.202E-05
d Force = 0.4142802E-01[ 0.415E-01, 0.414E-01] d Ewald = 0.4142802E-01-0.227E-11
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.936E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.8556
eigenvalue spectrum of G is 9.6813 9.6813 10.0592 5.1805 4.3897 4.3897 3.6433 3.6433 0.9190 0.8098
1.4731 1.4731 0.8068 0.8068 0.8770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.5574261E-03 (-0.4010736E-02)
number of electron 64.0000021 magnetization
augmentation part 0.4921129 magnetization
free energy = -0.134500962513E+03 energy without entropy= -0.134516076076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.6287056E-04 (-0.7985644E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4920120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9257
0.9257
free energy = -0.134501025383E+03 energy without entropy= -0.134516164215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 353
total energy-change (2. order) : 0.6981983E-05 (-0.1381672E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4920120 magnetization
free energy = -0.134501018401E+03 energy without entropy= -0.134516149112E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3337 2 -71.9436 3 -72.2315 4 -93.2286 5 -92.8941
6 -93.0082 7 -92.7655 8 -92.6863 9 -92.6335 10 -80.0754
11 -40.1000 12 -40.0489 13 -40.1488 14 -40.0022 15 -40.0108
16 -40.1294 17 -40.2621 18 -40.1550 19 -44.4133 20 -39.6782
21 -39.7075 22 -39.9891 23 -39.8248 24 -39.8204 25 -39.7456
26 -39.8047 27 -39.7929 28 -42.9383 29 -42.8418
E-fermi : -5.0839 XC(G=0): -1.8718 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4453 2.00000
2 -20.3983 2.00000
3 -20.1042 2.00000
4 -19.6228 2.00000
5 -13.4888 2.00000
6 -12.9867 2.00000
7 -12.7991 2.00000
8 -12.6901 2.00000
9 -12.1416 2.00000
10 -11.4164 2.00000
11 -11.2484 2.00000
12 -10.7060 2.00000
13 -9.4089 2.00000
14 -9.2732 2.00000
15 -9.0538 2.00000
16 -8.8898 2.00000
17 -8.6687 2.00000
18 -8.4488 2.00000
19 -8.1473 2.00000
20 -8.0430 2.00000
21 -7.7968 2.00000
22 -7.6411 2.00000
23 -7.4108 2.00000
24 -7.3160 2.00000
25 -7.2706 2.00000
26 -7.2145 2.00000
27 -7.1400 2.00000
28 -6.9682 2.00000
29 -6.7991 2.00000
30 -5.7758 2.00001
31 -5.5031 2.01158
32 -5.2475 1.98880
33 -0.5690 -0.00000
34 -0.2935 -0.00000
35 -0.0444 -0.00000
36 0.0442 -0.00000
37 0.1374 -0.00000
38 0.4366 0.00000
39 0.5132 0.00000
40 0.6590 0.00000
41 0.7178 0.00000
42 0.8021 0.00000
43 0.8666 0.00000
44 0.9431 0.00000
45 1.0571 0.00000
46 1.1430 0.00000
47 1.2018 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4452 2.00000
2 -20.3982 2.00000
3 -20.1041 2.00000
4 -19.6227 2.00000
5 -13.4887 2.00000
6 -12.9867 2.00000
7 -12.7991 2.00000
8 -12.6900 2.00000
9 -12.1415 2.00000
10 -11.4162 2.00000
11 -11.2482 2.00000
12 -10.7059 2.00000
13 -9.4088 2.00000
14 -9.2731 2.00000
15 -9.0537 2.00000
16 -8.8897 2.00000
17 -8.6685 2.00000
18 -8.4487 2.00000
19 -8.1471 2.00000
20 -8.0430 2.00000
21 -7.7969 2.00000
22 -7.6411 2.00000
23 -7.4106 2.00000
24 -7.3160 2.00000
25 -7.2706 2.00000
26 -7.2144 2.00000
27 -7.1398 2.00000
28 -6.9680 2.00000
29 -6.7991 2.00000
30 -5.7756 2.00001
31 -5.5028 2.01164
32 -5.2473 1.98842
33 -0.5731 -0.00000
34 -0.2133 -0.00000
35 -0.0389 -0.00000
36 0.0776 -0.00000
37 0.1276 -0.00000
38 0.4540 0.00000
39 0.4878 0.00000
40 0.6618 0.00000
41 0.7419 0.00000
42 0.7980 0.00000
43 0.8932 0.00000
44 0.9375 0.00000
45 0.9702 0.00000
46 1.0190 0.00000
47 1.1252 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4453 2.00000
2 -20.3982 2.00000
3 -20.1041 2.00000
4 -19.6227 2.00000
5 -13.4886 2.00000
6 -12.9866 2.00000
7 -12.7990 2.00000
8 -12.6900 2.00000
9 -12.1415 2.00000
10 -11.4163 2.00000
11 -11.2482 2.00000
12 -10.7059 2.00000
13 -9.4088 2.00000
14 -9.2732 2.00000
15 -9.0537 2.00000
16 -8.8897 2.00000
17 -8.6685 2.00000
18 -8.4488 2.00000
19 -8.1472 2.00000
20 -8.0429 2.00000
21 -7.7967 2.00000
22 -7.6411 2.00000
23 -7.4107 2.00000
24 -7.3160 2.00000
25 -7.2707 2.00000
26 -7.2146 2.00000
27 -7.1399 2.00000
28 -6.9682 2.00000
29 -6.7990 2.00000
30 -5.7754 2.00001
31 -5.5026 2.01169
32 -5.2472 1.98825
33 -0.5761 -0.00000
34 -0.2741 -0.00000
35 0.0054 -0.00000
36 0.0918 -0.00000
37 0.1619 -0.00000
38 0.3666 0.00000
39 0.5420 0.00000
40 0.6004 0.00000
41 0.6937 0.00000
42 0.7556 0.00000
43 0.8839 0.00000
44 0.9803 0.00000
45 1.0300 0.00000
46 1.1499 0.00000
47 1.1777 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4451 2.00000
2 -20.3982 2.00000
3 -20.1041 2.00000
4 -19.6227 2.00000
5 -13.4886 2.00000
6 -12.9866 2.00000
7 -12.7989 2.00000
8 -12.6900 2.00000
9 -12.1414 2.00000
10 -11.4161 2.00000
11 -11.2481 2.00000
12 -10.7057 2.00000
13 -9.4087 2.00000
14 -9.2730 2.00000
15 -9.0537 2.00000
16 -8.8896 2.00000
17 -8.6685 2.00000
18 -8.4487 2.00000
19 -8.1470 2.00000
20 -8.0429 2.00000
21 -7.7969 2.00000
22 -7.6411 2.00000
23 -7.4105 2.00000
24 -7.3159 2.00000
25 -7.2706 2.00000
26 -7.2145 2.00000
27 -7.1398 2.00000
28 -6.9681 2.00000
29 -6.7990 2.00000
30 -5.7754 2.00001
31 -5.5025 2.01171
32 -5.2471 1.98786
33 -0.5793 -0.00000
34 -0.2065 -0.00000
35 0.0021 -0.00000
36 0.1018 -0.00000
37 0.2204 -0.00000
38 0.4138 0.00000
39 0.5047 0.00000
40 0.6145 0.00000
41 0.6746 0.00000
42 0.8320 0.00000
43 0.8517 0.00000
44 0.9452 0.00000
45 1.0084 0.00000
46 1.0239 0.00000
47 1.0765 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.011 0.006 0.005 -0.005 -0.003
-3.448 1.656 0.030 -0.005 -0.003 -0.004 0.003 0.002
-0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.011 -0.005 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.006 -0.003 0.024 0.055 2.355 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2146.50014 -225.31639 -238.64891 230.38197 -63.29823 12.18410
Hartree 2490.83015 484.73471 447.16250 131.81681 -50.06358 3.77499
E(xc) -230.20506 -230.93387 -230.84587 0.21334 -0.00871 0.11508
Local -5277.27111 -914.16568 -861.75718 -358.17357 114.70228 -10.81996
n-local 108.59261 106.85380 104.63003 1.33561 0.63434 0.26269
augment -20.32805 -20.08331 -20.94413 0.05661 0.18273 -0.26831
Kinetic 773.88582 790.10772 791.67560 -5.43309 -2.16990 -5.33573
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5262219 -3.3337388 -3.2586542 0.1976765 -0.0210713 -0.0871610
in kB -1.8738220 -2.4727966 -2.4171027 0.1466263 -0.0156296 -0.0646516
external PRESSURE = -2.2545738 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.214E+02 -.145E+02 -.345E+02 -.199E+02 0.145E+02 -.860E-01 -.147E+01 -.213E-01 0.291E-01 -.375E-02 -.100E-01
-.313E+02 -.106E+02 -.258E+02 0.303E+02 0.114E+02 0.246E+02 0.103E+01 -.870E+00 0.128E+01 -.266E-01 0.688E-02 0.652E-02
0.599E+02 0.354E+02 0.612E+02 -.530E+02 -.359E+02 -.550E+02 -.692E+01 0.477E+00 -.615E+01 -.167E-01 0.746E-02 0.126E-01
0.108E+02 -.918E+02 -.995E+02 -.114E+02 0.929E+02 0.102E+03 0.554E+00 -.110E+01 -.217E+01 0.665E-02 -.276E-02 -.220E-02
0.991E+02 -.651E+01 0.233E+02 -.101E+03 0.679E+01 -.234E+02 0.233E+01 -.280E+00 0.333E-01 0.298E-02 -.200E-04 -.325E-02
-.262E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.499E+00 0.204E+01 -.206E+00 0.674E-02 0.381E-04 -.132E-02
-.543E+02 0.225E+01 0.120E+03 0.543E+02 -.261E+01 -.122E+03 0.187E-02 0.366E+00 0.209E+01 -.609E-02 0.120E-02 0.290E-02
-.864E+02 -.599E+02 -.365E+02 0.882E+02 0.602E+02 0.369E+02 -.183E+01 -.296E+00 -.397E+00 -.495E-02 0.312E-02 0.392E-02
0.445E+02 0.491E+02 -.122E+03 -.450E+02 -.498E+02 0.125E+03 0.524E+00 0.649E+00 -.236E+01 -.614E-02 0.912E-03 -.120E-02
-.114E+03 -.955E+02 0.776E+02 0.149E+03 0.905E+02 -.644E+02 -.352E+02 0.505E+01 -.132E+02 0.312E-01 -.850E-02 -.941E-02
0.197E+02 -.457E+02 -.141E+02 -.215E+02 0.482E+02 0.144E+02 0.184E+01 -.249E+01 -.381E+00 0.203E-02 -.130E-03 -.664E-03
-.205E+02 -.687E+01 -.457E+02 0.224E+02 0.639E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 0.231E-02 -.596E-03 -.904E-03
0.182E+02 -.383E+02 0.419E+01 -.190E+02 0.413E+02 -.423E+01 0.799E+00 -.299E+01 0.473E-01 0.151E-02 0.513E-03 -.603E-03
0.184E+02 0.180E+02 -.269E+02 -.199E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 0.124E-02 -.582E-03 0.132E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.127E+01 0.266E+01 0.195E-02 -.777E-04 -.102E-02
-.176E+02 0.264E+02 0.281E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.559E+00 0.233E+01 0.133E-02 -.494E-03 0.359E-03
0.208E+02 0.408E+02 0.324E+00 -.231E+02 -.428E+02 -.479E+00 0.234E+01 0.200E+01 0.157E+00 0.163E-02 -.561E-03 -.102E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.152E+01 0.437E+00 -.265E+01 0.218E-02 -.844E-04 -.748E-03
0.232E+02 -.356E+02 0.963E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.752E+01 0.261E-02 -.105E-02 0.908E-03
-.113E+02 -.336E+02 0.359E+02 0.121E+02 0.361E+02 -.375E+02 -.779E+00 -.251E+01 0.160E+01 -.146E-02 0.151E-03 0.171E-03
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 -.190E-02 -.514E-03 0.380E-03
-.190E+02 -.148E+02 0.282E+02 0.204E+02 0.153E+02 -.308E+02 -.143E+01 -.513E+00 0.261E+01 -.620E-03 -.232E-03 0.605E-03
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.200E+02 0.297E+02 -.171E+01 0.189E+01 -.174E+01 -.223E-02 0.621E-03 0.279E-02
-.437E+01 -.403E+02 -.224E+02 0.412E+01 0.430E+02 0.238E+02 0.241E+00 -.266E+01 -.146E+01 -.235E-02 0.895E-03 0.127E-03
0.280E+02 -.151E+02 -.260E+02 -.305E+02 0.167E+02 0.264E+02 0.258E+01 -.159E+01 -.467E+00 -.171E-02 -.110E-02 -.650E-03
-.124E+02 0.372E+01 -.446E+02 0.141E+02 -.347E+01 0.471E+02 -.171E+01 -.253E+00 -.248E+01 -.192E-02 0.253E-03 0.140E-04
0.882E+01 0.443E+02 -.134E+02 -.954E+01 -.472E+02 0.130E+02 0.713E+00 0.295E+01 0.365E+00 -.168E-02 0.190E-03 -.246E-03
0.331E+02 0.704E+02 0.386E+02 -.359E+02 -.765E+02 -.414E+02 0.280E+01 0.612E+01 0.275E+01 -.205E-02 0.141E-02 0.139E-02
0.508E+02 -.477E+02 0.874E+00 -.559E+02 0.528E+02 0.161E+00 0.505E+01 -.510E+01 -.104E+01 -.575E-03 -.620E-03 0.123E-02
-----------------------------------------------------------------------------------------------
0.309E+02 -.408E+01 0.148E+02 -.711E-14 0.355E-13 0.311E-14 -.309E+02 0.408E+01 -.148E+02 0.165E-01 0.259E-02 0.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79062 5.86252 6.26079 0.070203 -0.011520 0.002047
11.68125 5.60968 6.56386 -0.052308 -0.005757 0.022983
9.41841 5.08787 4.95861 -0.053180 0.015694 0.006282
4.81722 7.24215 6.51748 -0.007345 -0.003881 0.000039
2.06643 5.98750 5.97752 -0.024738 0.000919 -0.019947
4.45319 4.23779 6.33488 0.005854 0.002579 0.002679
11.10837 5.38797 4.92755 0.008491 0.003156 -0.005425
13.22615 6.33177 6.91573 0.005359 0.000098 0.013949
10.72969 4.98499 7.89475 0.007464 0.003122 -0.010655
5.91235 7.48520 5.28917 0.032525 0.003692 -0.029785
3.92791 8.42728 6.69182 0.009635 -0.003599 0.000375
5.69460 7.00828 7.69573 0.008359 -0.003183 -0.004787
1.69495 7.43189 5.95505 0.006399 0.006421 -0.000808
1.32327 5.28801 7.06312 -0.003222 -0.003565 -0.001493
1.68627 5.36140 4.67378 0.012232 0.001670 0.002067
5.38359 3.96649 5.19762 0.003748 -0.002169 0.000019
3.30482 3.28577 6.25454 0.007528 -0.005207 0.001756
5.19323 4.02935 7.61463 0.011292 0.001238 -0.003672
5.56239 7.72300 4.41482 0.017208 -0.005732 0.018221
11.49168 6.61339 4.16195 -0.003932 0.003482 0.001541
11.72178 4.18671 4.28329 -0.015492 -0.007969 -0.000246
13.93638 6.57208 5.61934 0.003224 -0.009722 0.007131
14.05009 5.41716 7.75730 -0.010340 0.009539 0.019779
13.10417 7.63738 7.63453 -0.015769 0.011265 -0.002783
9.47460 5.76051 8.12293 -0.010283 -0.008769 -0.007641
11.58987 5.12425 9.11335 -0.017965 0.001331 0.000737
10.38525 3.54313 7.71520 -0.006614 -0.000567 -0.003180
9.02680 4.23657 4.56857 0.000685 0.019447 -0.004219
8.71117 5.80552 5.09913 0.010983 -0.012013 -0.004962
-----------------------------------------------------------------------------------
total drift: 0.005715 -0.004333 0.004193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5010184013 eV
energy without entropy= -134.5161491119 energy(sigma->0) = -134.50606197
d Force =-0.4980898E-03[-0.496E-03,-0.500E-03] d Energy =-0.5035478E-03 0.546E-05
d Force = 0.6861592E-01[ 0.684E-01, 0.688E-01] d Ewald = 0.6861589E-01 0.341E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.928E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.6576
eigenvalue spectrum of G is 10.4141 10.4141 5.3561 5.7733 5.7733 4.1759 3.4459 3.4459 0.9290 1.0200
1.0200 1.0221 1.0221 0.5974 0.4555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.3862195E-04 (-0.4404028E-03)
number of electron 64.0000021 magnetization
augmentation part 0.4920644 magnetization
free energy = -0.134501064005E+03 energy without entropy= -0.134516164880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6896276E-05 (-0.8944620E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4920644 magnetization
free energy = -0.134501070901E+03 energy without entropy= -0.134516168712E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3327 2 -71.9430 3 -72.2331 4 -93.2289 5 -92.8933
6 -93.0084 7 -92.7655 8 -92.6857 9 -92.6339 10 -80.0788
11 -40.0989 12 -40.0495 13 -40.1477 14 -39.9993 15 -40.0111
16 -40.1314 17 -40.2610 18 -40.1558 19 -44.4145 20 -39.6774
21 -39.7066 22 -39.9864 23 -39.8236 24 -39.8214 25 -39.7478
26 -39.8039 27 -39.7936 28 -42.9395 29 -42.8443
E-fermi : -5.0838 XC(G=0): -1.8740 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4472 2.00000
2 -20.3989 2.00000
3 -20.1035 2.00000
4 -19.6227 2.00000
5 -13.4896 2.00000
6 -12.9863 2.00000
7 -12.7994 2.00000
8 -12.6897 2.00000
9 -12.1420 2.00000
10 -11.4172 2.00000
11 -11.2489 2.00000
12 -10.7062 2.00000
13 -9.4092 2.00000
14 -9.2729 2.00000
15 -9.0538 2.00000
16 -8.8896 2.00000
17 -8.6691 2.00000
18 -8.4487 2.00000
19 -8.1478 2.00000
20 -8.0427 2.00000
21 -7.7971 2.00000
22 -7.6411 2.00000
23 -7.4105 2.00000
24 -7.3163 2.00000
25 -7.2706 2.00000
26 -7.2147 2.00000
27 -7.1404 2.00000
28 -6.9679 2.00000
29 -6.7996 2.00000
30 -5.7755 2.00001
31 -5.5037 2.01145
32 -5.2474 1.98893
33 -0.5691 -0.00000
34 -0.2934 -0.00000
35 -0.0445 -0.00000
36 0.0435 -0.00000
37 0.1369 -0.00000
38 0.4363 0.00000
39 0.5128 0.00000
40 0.6592 0.00000
41 0.7181 0.00000
42 0.8019 0.00000
43 0.8657 0.00000
44 0.9446 0.00000
45 1.0568 0.00000
46 1.1423 0.00000
47 1.2022 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4470 2.00000
2 -20.3988 2.00000
3 -20.1035 2.00000
4 -19.6227 2.00000
5 -13.4895 2.00000
6 -12.9863 2.00000
7 -12.7993 2.00000
8 -12.6897 2.00000
9 -12.1419 2.00000
10 -11.4170 2.00000
11 -11.2487 2.00000
12 -10.7061 2.00000
13 -9.4091 2.00000
14 -9.2728 2.00000
15 -9.0537 2.00000
16 -8.8895 2.00000
17 -8.6689 2.00000
18 -8.4486 2.00000
19 -8.1477 2.00000
20 -8.0427 2.00000
21 -7.7972 2.00000
22 -7.6411 2.00000
23 -7.4103 2.00000
24 -7.3162 2.00000
25 -7.2706 2.00000
26 -7.2146 2.00000
27 -7.1402 2.00000
28 -6.9677 2.00000
29 -6.7996 2.00000
30 -5.7754 2.00001
31 -5.5034 2.01151
32 -5.2472 1.98854
33 -0.5732 -0.00000
34 -0.2132 -0.00000
35 -0.0388 -0.00000
36 0.0773 -0.00000
37 0.1270 -0.00000
38 0.4534 0.00000
39 0.4877 0.00000
40 0.6618 0.00000
41 0.7421 0.00000
42 0.7959 0.00000
43 0.8928 0.00000
44 0.9365 0.00000
45 0.9699 0.00000
46 1.0188 0.00000
47 1.1250 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4471 2.00000
2 -20.3988 2.00000
3 -20.1035 2.00000
4 -19.6227 2.00000
5 -13.4895 2.00000
6 -12.9863 2.00000
7 -12.7993 2.00000
8 -12.6897 2.00000
9 -12.1419 2.00000
10 -11.4171 2.00000
11 -11.2487 2.00000
12 -10.7061 2.00000
13 -9.4091 2.00000
14 -9.2728 2.00000
15 -9.0537 2.00000
16 -8.8895 2.00000
17 -8.6690 2.00000
18 -8.4487 2.00000
19 -8.1478 2.00000
20 -8.0426 2.00000
21 -7.7970 2.00000
22 -7.6411 2.00000
23 -7.4104 2.00000
24 -7.3163 2.00000
25 -7.2707 2.00000
26 -7.2148 2.00000
27 -7.1404 2.00000
28 -6.9678 2.00000
29 -6.7995 2.00000
30 -5.7751 2.00001
31 -5.5031 2.01156
32 -5.2471 1.98838
33 -0.5761 -0.00000
34 -0.2743 -0.00000
35 0.0055 -0.00000
36 0.0915 -0.00000
37 0.1614 -0.00000
38 0.3674 0.00000
39 0.5409 0.00000
40 0.5997 0.00000
41 0.6932 0.00000
42 0.7556 0.00000
43 0.8828 0.00000
44 0.9781 0.00000
45 1.0305 0.00000
46 1.1496 0.00000
47 1.1776 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4470 2.00000
2 -20.3988 2.00000
3 -20.1035 2.00000
4 -19.6226 2.00000
5 -13.4894 2.00000
6 -12.9862 2.00000
7 -12.7992 2.00000
8 -12.6897 2.00000
9 -12.1419 2.00000
10 -11.4169 2.00000
11 -11.2486 2.00000
12 -10.7059 2.00000
13 -9.4090 2.00000
14 -9.2727 2.00000
15 -9.0537 2.00000
16 -8.8894 2.00000
17 -8.6689 2.00000
18 -8.4486 2.00000
19 -8.1476 2.00000
20 -8.0426 2.00000
21 -7.7972 2.00000
22 -7.6411 2.00000
23 -7.4103 2.00000
24 -7.3162 2.00000
25 -7.2706 2.00000
26 -7.2147 2.00000
27 -7.1402 2.00000
28 -6.9678 2.00000
29 -6.7995 2.00000
30 -5.7751 2.00001
31 -5.5030 2.01158
32 -5.2470 1.98798
33 -0.5795 -0.00000
34 -0.2064 -0.00000
35 0.0023 -0.00000
36 0.1013 -0.00000
37 0.2204 -0.00000
38 0.4142 0.00000
39 0.5039 0.00000
40 0.6134 0.00000
41 0.6741 0.00000
42 0.8338 0.00000
43 0.8511 0.00000
44 0.9434 0.00000
45 1.0080 0.00000
46 1.0242 0.00000
47 1.0756 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.531 -3.449 -0.023 0.011 0.008 0.005 -0.005 -0.003
-3.449 1.657 0.031 -0.005 -0.004 -0.004 0.003 0.002
-0.023 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.011 -0.005 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2146.33963 -225.28733 -238.57823 230.39931 -63.22367 12.19049
Hartree 2490.69338 484.77709 447.22830 131.81280 -50.02855 3.80090
E(xc) -230.20358 -230.93364 -230.84510 0.21362 -0.00835 0.11522
Local -5276.95404 -914.24175 -861.88475 -358.17634 114.60710 -10.85622
n-local 108.58260 106.85756 104.63081 1.33472 0.63332 0.25854
augment -20.32609 -20.08113 -20.94294 0.05615 0.18224 -0.26783
Kinetic 773.89564 790.12070 791.67816 -5.43953 -2.18188 -5.32671
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5031793 -3.3191992 -3.2444713 0.2007322 -0.0197787 -0.0856204
in kB -1.8567302 -2.4620119 -2.4065826 0.1488929 -0.0146708 -0.0635088
external PRESSURE = -2.2417749 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.214E+02 -.145E+02 -.345E+02 -.199E+02 0.145E+02 -.838E-01 -.147E+01 -.132E-01 -.134E-01 0.253E-03 0.142E-01
-.314E+02 -.106E+02 -.258E+02 0.303E+02 0.115E+02 0.245E+02 0.103E+01 -.880E+00 0.129E+01 0.157E-01 -.916E-02 -.290E-02
0.599E+02 0.354E+02 0.612E+02 -.530E+02 -.359E+02 -.551E+02 -.693E+01 0.468E+00 -.612E+01 0.516E-02 -.589E-02 0.183E-01
0.108E+02 -.918E+02 -.995E+02 -.114E+02 0.929E+02 0.102E+03 0.559E+00 -.110E+01 -.216E+01 -.341E-02 -.990E-03 0.247E-02
0.991E+02 -.650E+01 0.233E+02 -.101E+03 0.678E+01 -.234E+02 0.233E+01 -.281E+00 0.353E-01 -.510E-03 -.340E-03 0.276E-02
-.262E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.496E+00 0.204E+01 -.208E+00 -.143E-02 -.404E-03 0.116E-02
-.543E+02 0.226E+01 0.120E+03 0.543E+02 -.262E+01 -.122E+03 0.222E-03 0.368E+00 0.210E+01 0.174E-02 -.180E-02 0.199E-02
-.864E+02 -.599E+02 -.365E+02 0.882E+02 0.602E+02 0.369E+02 -.183E+01 -.298E+00 -.395E+00 0.153E-02 -.172E-02 -.215E-02
0.445E+02 0.492E+02 -.122E+03 -.450E+02 -.498E+02 0.125E+03 0.518E+00 0.647E+00 -.236E+01 0.159E-03 -.149E-02 -.648E-03
-.114E+03 -.955E+02 0.775E+02 0.149E+03 0.905E+02 -.643E+02 -.352E+02 0.504E+01 -.132E+02 -.118E-01 -.141E-01 -.781E-02
0.197E+02 -.457E+02 -.141E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.382E+00 -.458E-03 -.201E-03 0.697E-04
-.205E+02 -.687E+01 -.457E+02 0.224E+02 0.638E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 -.313E-03 -.126E-03 0.276E-03
0.182E+02 -.383E+02 0.418E+01 -.190E+02 0.413E+02 -.423E+01 0.800E+00 -.299E+01 0.468E-01 -.391E-03 -.195E-03 0.501E-03
0.184E+02 0.180E+02 -.269E+02 -.199E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 -.538E-03 0.558E-03 -.837E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.805E+00 0.127E+01 0.266E+01 -.418E-03 -.134E-03 0.599E-03
-.176E+02 0.264E+02 0.281E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.559E+00 0.233E+01 -.253E-03 0.313E-03 0.472E-04
0.208E+02 0.408E+02 0.321E+00 -.231E+02 -.428E+02 -.476E+00 0.234E+01 0.200E+01 0.157E+00 -.219E-04 -.132E-03 0.186E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.152E+01 0.437E+00 -.265E+01 -.190E-03 -.328E-03 0.160E-03
0.232E+02 -.355E+02 0.964E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.752E+01 -.126E-02 -.256E-03 -.196E-02
-.114E+02 -.336E+02 0.359E+02 0.121E+02 0.361E+02 -.375E+02 -.779E+00 -.250E+01 0.160E+01 0.473E-03 -.103E-03 0.564E-03
-.204E+02 0.357E+02 0.310E+02 0.217E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 0.672E-04 -.781E-04 0.314E-03
-.190E+02 -.148E+02 0.281E+02 0.204E+02 0.153E+02 -.307E+02 -.143E+01 -.513E+00 0.261E+01 0.640E-04 -.899E-04 -.122E-03
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.200E+02 0.297E+02 -.171E+01 0.189E+01 -.174E+01 0.109E-02 0.318E-03 -.120E-02
-.438E+01 -.403E+02 -.224E+02 0.412E+01 0.430E+02 0.238E+02 0.241E+00 -.266E+01 -.146E+01 0.602E-03 -.832E-04 -.416E-03
0.279E+02 -.151E+02 -.260E+02 -.305E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.468E+00 0.895E-04 -.189E-04 -.636E-03
-.124E+02 0.372E+01 -.446E+02 0.141E+02 -.347E+01 0.471E+02 -.171E+01 -.253E+00 -.248E+01 -.209E-03 -.351E-03 0.163E-03
0.882E+01 0.443E+02 -.134E+02 -.954E+01 -.472E+02 0.130E+02 0.713E+00 0.295E+01 0.365E+00 -.823E-04 -.289E-04 -.347E-03
0.332E+02 0.704E+02 0.386E+02 -.359E+02 -.765E+02 -.413E+02 0.280E+01 0.612E+01 0.275E+01 0.363E-03 -.115E-02 0.150E-02
0.508E+02 -.476E+02 0.835E+00 -.559E+02 0.527E+02 0.202E+00 0.505E+01 -.510E+01 -.104E+01 0.863E-04 -.116E-03 0.174E-02
-----------------------------------------------------------------------------------------------
0.309E+02 -.401E+01 0.147E+02 -.142E-13 0.284E-13 0.178E-14 -.309E+02 0.404E+01 -.147E+02 -.745E-02 -.378E-01 0.287E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79082 5.86254 6.26044 0.073534 -0.011274 0.001862
11.68093 5.60990 6.56383 -0.053036 -0.005896 0.022902
9.41832 5.08799 4.95804 -0.057246 0.019851 0.009608
4.81723 7.24226 6.51749 -0.006392 -0.006631 0.000966
2.06651 5.98745 5.97734 -0.024909 0.001685 -0.019329
4.45328 4.23780 6.33478 0.005213 0.003224 0.002889
11.10829 5.38796 4.92743 0.009826 0.005239 -0.004720
13.22600 6.33173 6.91592 0.005565 -0.000574 0.015193
10.72968 4.98506 7.89475 0.006609 0.002240 -0.010472
5.91248 7.48551 5.28934 0.032652 0.002496 -0.030150
3.92796 8.42730 6.69193 0.009103 -0.002650 0.000074
5.69462 7.00826 7.69579 0.008015 -0.003023 -0.005789
1.69508 7.43181 5.95499 0.006280 0.007222 -0.001184
1.32358 5.28786 7.06310 -0.003320 -0.003329 -0.002348
1.68633 5.36147 4.67362 0.012218 0.001148 0.000938
5.38373 3.96619 5.19761 0.003743 -0.002006 0.000198
3.30477 3.28595 6.25454 0.007992 -0.005663 0.001573
5.19321 4.02953 7.61463 0.011808 0.001148 -0.004061
5.56265 7.72285 4.41489 0.016561 -0.005169 0.017161
11.49171 6.61336 4.16174 -0.004518 0.002916 0.002144
11.72187 4.18673 4.28338 -0.015997 -0.008660 -0.000664
13.93644 6.57189 5.61967 0.003368 -0.009523 0.006558
14.04953 5.41697 7.75773 -0.010275 0.009887 0.020102
13.10405 7.63740 7.63461 -0.016295 0.011336 -0.002692
9.47448 5.76036 8.12326 -0.010243 -0.008948 -0.008218
11.59002 5.12435 9.11323 -0.018570 0.001407 0.000943
10.38533 3.54313 7.71526 -0.007016 0.000010 -0.003364
9.02663 4.23652 4.56850 0.000694 0.018807 -0.004047
8.71097 5.80550 5.09920 0.014636 -0.015270 -0.006075
-----------------------------------------------------------------------------------
total drift: 0.007934 -0.006291 0.007196
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5010709015 eV
energy without entropy= -134.5161687116 energy(sigma->0) = -134.50610350
d Force = 0.5145552E-04[ 0.500E-04, 0.529E-04] d Energy = 0.5250021E-04-0.104E-05
d Force = 0.6076640E-01[ 0.608E-01, 0.607E-01] d Ewald = 0.6076640E-01 0.504E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.100E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.0349
eigenvalue spectrum of G is 13.3498 13.3498 6.3680 5.6958 5.0087 5.0087 2.6040 2.6040 1.6768 1.6768
0.5068 0.5068 0.3886 0.8897 0.8897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2877032E-03 (-0.1449959E-02)
number of electron 64.0000021 magnetization
augmentation part 0.4920277 magnetization
free energy = -0.134501351708E+03 energy without entropy= -0.134516457929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1888212E-04 (-0.2779601E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4920661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9910
0.9910
free energy = -0.134501370591E+03 energy without entropy= -0.134516472912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) : 0.3478583E-05 (-0.5295562E-06)
number of electron 64.0000021 magnetization
augmentation part 0.4920661 magnetization
free energy = -0.134501367112E+03 energy without entropy= -0.134516482667E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3338 2 -71.9436 3 -72.2329 4 -93.2288 5 -92.8935
6 -93.0086 7 -92.7658 8 -92.6860 9 -92.6338 10 -80.0772
11 -40.0987 12 -40.0494 13 -40.1475 14 -39.9991 15 -40.0101
16 -40.1315 17 -40.2613 18 -40.1558 19 -44.4141 20 -39.6769
21 -39.7067 22 -39.9865 23 -39.8235 24 -39.8211 25 -39.7481
26 -39.8038 27 -39.7942 28 -42.9394 29 -42.8455
E-fermi : -5.0841 XC(G=0): -1.8736 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4462 2.00000
2 -20.3988 2.00000
3 -20.1041 2.00000
4 -19.6227 2.00000
5 -13.4892 2.00000
6 -12.9864 2.00000
7 -12.7994 2.00000
8 -12.6897 2.00000
9 -12.1418 2.00000
10 -11.4176 2.00000
11 -11.2486 2.00000
12 -10.7061 2.00000
13 -9.4090 2.00000
14 -9.2731 2.00000
15 -9.0535 2.00000
16 -8.8898 2.00000
17 -8.6691 2.00000
18 -8.4486 2.00000
19 -8.1475 2.00000
20 -8.0427 2.00000
21 -7.7971 2.00000
22 -7.6408 2.00000
23 -7.4107 2.00000
24 -7.3163 2.00000
25 -7.2707 2.00000
26 -7.2148 2.00000
27 -7.1407 2.00000
28 -6.9680 2.00000
29 -6.7992 2.00000
30 -5.7760 2.00001
31 -5.5036 2.01152
32 -5.2476 1.98886
33 -0.5691 -0.00000
34 -0.2939 -0.00000
35 -0.0446 -0.00000
36 0.0441 -0.00000
37 0.1372 -0.00000
38 0.4363 0.00000
39 0.5126 0.00000
40 0.6591 0.00000
41 0.7178 0.00000
42 0.8021 0.00000
43 0.8660 0.00000
44 0.9435 0.00000
45 1.0570 0.00000
46 1.1419 0.00000
47 1.2020 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4461 2.00000
2 -20.3988 2.00000
3 -20.1040 2.00000
4 -19.6227 2.00000
5 -13.4892 2.00000
6 -12.9864 2.00000
7 -12.7994 2.00000
8 -12.6897 2.00000
9 -12.1417 2.00000
10 -11.4173 2.00000
11 -11.2484 2.00000
12 -10.7060 2.00000
13 -9.4089 2.00000
14 -9.2729 2.00000
15 -9.0535 2.00000
16 -8.8898 2.00000
17 -8.6690 2.00000
18 -8.4485 2.00000
19 -8.1474 2.00000
20 -8.0427 2.00000
21 -7.7972 2.00000
22 -7.6408 2.00000
23 -7.4105 2.00000
24 -7.3162 2.00000
25 -7.2706 2.00000
26 -7.2147 2.00000
27 -7.1405 2.00000
28 -6.9678 2.00000
29 -6.7992 2.00000
30 -5.7758 2.00001
31 -5.5033 2.01158
32 -5.2474 1.98848
33 -0.5732 -0.00000
34 -0.2134 -0.00000
35 -0.0390 -0.00000
36 0.0771 -0.00000
37 0.1274 -0.00000
38 0.4532 0.00000
39 0.4876 0.00000
40 0.6619 0.00000
41 0.7422 0.00000
42 0.7971 0.00000
43 0.8929 0.00000
44 0.9372 0.00000
45 0.9693 0.00000
46 1.0186 0.00000
47 1.1247 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4462 2.00000
2 -20.3988 2.00000
3 -20.1040 2.00000
4 -19.6227 2.00000
5 -13.4891 2.00000
6 -12.9863 2.00000
7 -12.7994 2.00000
8 -12.6897 2.00000
9 -12.1417 2.00000
10 -11.4175 2.00000
11 -11.2485 2.00000
12 -10.7060 2.00000
13 -9.4089 2.00000
14 -9.2730 2.00000
15 -9.0535 2.00000
16 -8.8897 2.00000
17 -8.6690 2.00000
18 -8.4485 2.00000
19 -8.1475 2.00000
20 -8.0426 2.00000
21 -7.7970 2.00000
22 -7.6408 2.00000
23 -7.4106 2.00000
24 -7.3163 2.00000
25 -7.2707 2.00000
26 -7.2148 2.00000
27 -7.1406 2.00000
28 -6.9679 2.00000
29 -6.7991 2.00000
30 -5.7756 2.00001
31 -5.5030 2.01163
32 -5.2474 1.98831
33 -0.5762 -0.00000
34 -0.2746 -0.00000
35 0.0053 -0.00000
36 0.0917 -0.00000
37 0.1617 -0.00000
38 0.3666 0.00000
39 0.5416 0.00000
40 0.5997 0.00000
41 0.6933 0.00000
42 0.7555 0.00000
43 0.8834 0.00000
44 0.9795 0.00000
45 1.0304 0.00000
46 1.1493 0.00000
47 1.1771 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4460 2.00000
2 -20.3988 2.00000
3 -20.1040 2.00000
4 -19.6227 2.00000
5 -13.4891 2.00000
6 -12.9863 2.00000
7 -12.7993 2.00000
8 -12.6897 2.00000
9 -12.1417 2.00000
10 -11.4172 2.00000
11 -11.2483 2.00000
12 -10.7058 2.00000
13 -9.4088 2.00000
14 -9.2728 2.00000
15 -9.0534 2.00000
16 -8.8896 2.00000
17 -8.6689 2.00000
18 -8.4485 2.00000
19 -8.1473 2.00000
20 -8.0426 2.00000
21 -7.7972 2.00000
22 -7.6408 2.00000
23 -7.4104 2.00000
24 -7.3162 2.00000
25 -7.2706 2.00000
26 -7.2148 2.00000
27 -7.1405 2.00000
28 -6.9678 2.00000
29 -6.7991 2.00000
30 -5.7756 2.00001
31 -5.5029 2.01165
32 -5.2472 1.98792
33 -0.5795 -0.00000
34 -0.2066 -0.00000
35 0.0020 -0.00000
36 0.1012 -0.00000
37 0.2206 -0.00000
38 0.4137 0.00000
39 0.5038 0.00000
40 0.6144 0.00000
41 0.6743 0.00000
42 0.8323 0.00000
43 0.8514 0.00000
44 0.9444 0.00000
45 1.0080 0.00000
46 1.0236 0.00000
47 1.0761 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.014 0.005 0.005 -0.006 -0.002
-3.448 1.657 0.031 -0.008 -0.002 -0.004 0.004 0.002
-0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.014 -0.008 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.005 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2146.33488 -225.26664 -238.58038 230.26237 -63.19726 12.23216
Hartree 2490.66439 484.81279 447.22837 131.70092 -50.03300 3.84112
E(xc) -230.20309 -230.93356 -230.84432 0.21361 -0.00828 0.11541
Local -5276.92198 -914.30652 -861.87406 -357.92724 114.59468 -10.93585
n-local 108.58908 106.85671 104.62721 1.33351 0.63364 0.25349
augment -20.32705 -20.08143 -20.94328 0.05610 0.18163 -0.26754
Kinetic 773.87658 790.12778 791.67356 -5.43697 -2.19421 -5.32916
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5178929 -3.3215796 -3.2436109 0.2023103 -0.0228060 -0.0903596
in kB -1.8676439 -2.4637776 -2.4059444 0.1500634 -0.0169164 -0.0670241
external PRESSURE = -2.2457886 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.214E+02 -.144E+02 -.346E+02 -.199E+02 0.144E+02 -.880E-01 -.147E+01 0.100E-02 -.145E-01 0.101E-02 0.103E-01
-.314E+02 -.106E+02 -.258E+02 0.303E+02 0.115E+02 0.245E+02 0.104E+01 -.890E+00 0.128E+01 0.161E-01 -.572E-02 -.467E-02
0.598E+02 0.354E+02 0.612E+02 -.530E+02 -.358E+02 -.551E+02 -.693E+01 0.468E+00 -.612E+01 0.132E-01 -.874E-02 0.241E-02
0.109E+02 -.918E+02 -.996E+02 -.114E+02 0.929E+02 0.102E+03 0.557E+00 -.111E+01 -.216E+01 -.425E-02 0.156E-03 0.159E-02
0.991E+02 -.649E+01 0.233E+02 -.101E+03 0.678E+01 -.233E+02 0.233E+01 -.285E+00 0.428E-01 -.172E-02 -.522E-03 0.285E-02
-.262E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.495E+00 0.205E+01 -.207E+00 -.357E-02 0.515E-04 0.130E-02
-.543E+02 0.228E+01 0.120E+03 0.543E+02 -.264E+01 -.122E+03 -.266E-02 0.369E+00 0.210E+01 0.405E-02 -.157E-02 0.127E-03
-.864E+02 -.598E+02 -.365E+02 0.882E+02 0.601E+02 0.369E+02 -.184E+01 -.305E+00 -.394E+00 0.259E-02 -.245E-02 -.234E-02
0.445E+02 0.492E+02 -.122E+03 -.450E+02 -.498E+02 0.125E+03 0.511E+00 0.646E+00 -.236E+01 0.334E-02 -.940E-03 0.227E-03
-.114E+03 -.956E+02 0.775E+02 0.149E+03 0.906E+02 -.643E+02 -.352E+02 0.502E+01 -.132E+02 -.214E-01 -.365E-02 -.392E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.381E+00 -.128E-02 -.198E-03 0.518E-03
-.205E+02 -.687E+01 -.457E+02 0.224E+02 0.638E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 -.144E-02 0.143E-03 0.626E-03
0.182E+02 -.383E+02 0.418E+01 -.190E+02 0.413E+02 -.423E+01 0.800E+00 -.299E+01 0.468E-01 -.940E-03 -.276E-03 0.477E-03
0.184E+02 0.180E+02 -.269E+02 -.200E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 -.408E-03 0.356E-03 -.121E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.127E+01 0.266E+01 -.112E-02 -.443E-04 0.726E-03
-.176E+02 0.264E+02 0.281E+02 0.195E+02 -.270E+02 -.305E+02 -.190E+01 0.560E+00 0.233E+01 -.874E-03 0.604E-03 -.670E-04
0.208E+02 0.408E+02 0.315E+00 -.231E+02 -.428E+02 -.469E+00 0.234E+01 0.200E+01 0.157E+00 -.817E-03 0.305E-03 0.166E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.152E+01 0.437E+00 -.265E+01 -.128E-02 -.823E-04 0.399E-03
0.232E+02 -.355E+02 0.964E+02 -.259E+02 0.375E+02 -.104E+03 0.273E+01 -.203E+01 0.752E+01 -.155E-02 -.537E-04 -.513E-03
-.114E+02 -.335E+02 0.359E+02 0.121E+02 0.361E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.107E-02 -.135E-03 0.252E-03
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 0.109E-02 0.169E-03 -.158E-03
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.512E+00 0.261E+01 0.175E-03 0.166E-03 -.396E-03
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.200E+02 0.297E+02 -.171E+01 0.189E+01 -.174E+01 0.108E-02 -.377E-03 -.179E-02
-.438E+01 -.403E+02 -.224E+02 0.412E+01 0.430E+02 0.238E+02 0.241E+00 -.266E+01 -.146E+01 0.141E-02 -.510E-03 -.123E-03
0.279E+02 -.150E+02 -.260E+02 -.305E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.468E+00 0.117E-02 0.587E-03 0.319E-05
-.124E+02 0.372E+01 -.446E+02 0.141E+02 -.346E+01 0.471E+02 -.171E+01 -.254E+00 -.248E+01 0.106E-02 -.287E-03 -.735E-04
0.881E+01 0.443E+02 -.134E+02 -.953E+01 -.472E+02 0.130E+02 0.712E+00 0.295E+01 0.365E+00 0.900E-03 -.794E-04 0.814E-04
0.331E+02 0.704E+02 0.386E+02 -.359E+02 -.765E+02 -.414E+02 0.280E+01 0.612E+01 0.275E+01 0.130E-02 -.148E-02 0.126E-03
0.508E+02 -.476E+02 0.833E+00 -.558E+02 0.527E+02 0.206E+00 0.505E+01 -.510E+01 -.105E+01 0.245E-03 0.303E-03 0.368E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.398E+01 0.147E+02 -.782E-13 -.497E-13 0.111E-12 -.309E+02 0.400E+01 -.147E+02 -.643E-02 -.233E-01 0.844E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79144 5.86246 6.26003 0.074786 -0.011835 0.001930
11.68030 5.61013 6.56405 -0.052780 -0.005576 0.021200
9.41771 5.08839 4.95803 -0.055339 0.021289 0.009595
4.81782 7.24216 6.51732 -0.004101 -0.006596 0.003117
2.06709 5.98739 5.97725 -0.025454 0.002106 -0.020083
4.45380 4.23769 6.33466 0.006626 0.003467 0.003138
11.10783 5.38806 4.92755 0.008273 0.006451 -0.004360
13.22550 6.33178 6.91634 0.003805 -0.001030 0.016453
10.72901 4.98496 7.89475 0.001780 0.001322 -0.007739
5.91322 7.48556 5.28934 0.035666 0.002491 -0.029956
3.92875 8.42726 6.69166 0.008163 -0.002157 0.000475
5.69544 7.00814 7.69551 0.006916 -0.003198 -0.006182
1.69577 7.43175 5.95491 0.006290 0.007714 -0.001345
1.32364 5.28784 7.06284 -0.001231 -0.002777 -0.003321
1.68704 5.36153 4.67342 0.012136 0.001100 0.001184
5.38423 3.96564 5.19753 0.003511 -0.001819 0.000249
3.30528 3.28590 6.25461 0.007591 -0.006094 0.001657
5.19397 4.02957 7.61448 0.011109 0.001367 -0.005029
5.56340 7.72272 4.41483 0.016430 -0.004998 0.016485
11.49140 6.61322 4.16163 -0.003929 0.003342 0.002241
11.72116 4.18668 4.28368 -0.015739 -0.009532 -0.000886
13.93653 6.57131 5.62035 0.003320 -0.009572 0.005839
14.04888 5.41750 7.75894 -0.011555 0.009708 0.019729
13.10317 7.63776 7.63439 -0.015892 0.011425 -0.002786
9.47351 5.75988 8.12331 -0.009576 -0.009469 -0.008663
11.58919 5.12448 9.11324 -0.018320 0.000999 0.001674
10.38495 3.54297 7.71507 -0.006932 -0.000206 -0.003494
9.02614 4.23710 4.56809 -0.000507 0.016821 -0.004839
8.71032 5.80581 5.09924 0.014955 -0.014746 -0.006284
-----------------------------------------------------------------------------------
total drift: 0.005887 -0.003869 0.010385
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5013671119 eV
energy without entropy= -134.5164826674 energy(sigma->0) = -134.50640563
d Force = 0.2985349E-03[ 0.301E-03, 0.296E-03] d Energy = 0.2962105E-03 0.232E-05
d Force =-0.1379730E-01[-0.138E-01,-0.138E-01] d Ewald =-0.1379726E-01-0.412E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.998E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.3896
eigenvalue spectrum of G is 12.0177 12.8274 12.8274 6.8273 4.5476 4.4945 4.4945 2.0353 2.0353 1.2008
1.2008 0.4261 0.4261 0.4058 0.0777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.3251377E-03 (-0.2614889E-02)
number of electron 64.0000021 magnetization
augmentation part 0.4918829 magnetization
free energy = -0.134501695728E+03 energy without entropy= -0.134516857862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3255567E-04 (-0.4705478E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4918733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
0.9944
free energy = -0.134501728284E+03 energy without entropy= -0.134516874317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.3562741E-05 (-0.1258400E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4918733 magnetization
free energy = -0.134501724721E+03 energy without entropy= -0.134516877243E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3340 2 -71.9439 3 -72.2322 4 -93.2293 5 -92.8935
6 -93.0087 7 -92.7655 8 -92.6860 9 -92.6344 10 -80.0785
11 -40.0985 12 -40.0504 13 -40.1478 14 -39.9988 15 -40.0098
16 -40.1309 17 -40.2615 18 -40.1565 19 -44.4132 20 -39.6776
21 -39.7061 22 -39.9865 23 -39.8229 24 -39.8203 25 -39.7492
26 -39.8042 27 -39.7948 28 -42.9377 29 -42.8437
E-fermi : -5.0845 XC(G=0): -1.8736 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4461 2.00000
2 -20.3981 2.00000
3 -20.1040 2.00000
4 -19.6222 2.00000
5 -13.4890 2.00000
6 -12.9866 2.00000
7 -12.7988 2.00000
8 -12.6899 2.00000
9 -12.1415 2.00000
10 -11.4164 2.00000
11 -11.2476 2.00000
12 -10.7065 2.00000
13 -9.4082 2.00000
14 -9.2733 2.00000
15 -9.0534 2.00000
16 -8.8901 2.00000
17 -8.6697 2.00000
18 -8.4481 2.00000
19 -8.1476 2.00000
20 -8.0427 2.00000
21 -7.7970 2.00000
22 -7.6403 2.00000
23 -7.4109 2.00000
24 -7.3164 2.00000
25 -7.2711 2.00000
26 -7.2145 2.00000
27 -7.1407 2.00000
28 -6.9687 2.00000
29 -6.8002 2.00000
30 -5.7762 2.00001
31 -5.5033 2.01167
32 -5.2480 1.98872
33 -0.5696 -0.00000
34 -0.2947 -0.00000
35 -0.0448 -0.00000
36 0.0447 -0.00000
37 0.1370 -0.00000
38 0.4364 0.00000
39 0.5121 0.00000
40 0.6586 0.00000
41 0.7169 0.00000
42 0.8024 0.00000
43 0.8662 0.00000
44 0.9420 0.00000
45 1.0571 0.00000
46 1.1423 0.00000
47 1.2014 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4459 2.00000
2 -20.3980 2.00000
3 -20.1040 2.00000
4 -19.6222 2.00000
5 -13.4889 2.00000
6 -12.9866 2.00000
7 -12.7988 2.00000
8 -12.6899 2.00000
9 -12.1413 2.00000
10 -11.4161 2.00000
11 -11.2474 2.00000
12 -10.7063 2.00000
13 -9.4081 2.00000
14 -9.2731 2.00000
15 -9.0533 2.00000
16 -8.8900 2.00000
17 -8.6696 2.00000
18 -8.4481 2.00000
19 -8.1474 2.00000
20 -8.0427 2.00000
21 -7.7971 2.00000
22 -7.6404 2.00000
23 -7.4107 2.00000
24 -7.3163 2.00000
25 -7.2710 2.00000
26 -7.2144 2.00000
27 -7.1405 2.00000
28 -6.9685 2.00000
29 -6.8002 2.00000
30 -5.7760 2.00001
31 -5.5030 2.01173
32 -5.2478 1.98833
33 -0.5738 -0.00000
34 -0.2140 -0.00000
35 -0.0394 -0.00000
36 0.0767 -0.00000
37 0.1280 -0.00000
38 0.4523 0.00000
39 0.4876 0.00000
40 0.6617 0.00000
41 0.7416 0.00000
42 0.7982 0.00000
43 0.8928 0.00000
44 0.9377 0.00000
45 0.9689 0.00000
46 1.0184 0.00000
47 1.1237 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4460 2.00000
2 -20.3980 2.00000
3 -20.1040 2.00000
4 -19.6222 2.00000
5 -13.4888 2.00000
6 -12.9866 2.00000
7 -12.7988 2.00000
8 -12.6899 2.00000
9 -12.1414 2.00000
10 -11.4163 2.00000
11 -11.2475 2.00000
12 -10.7064 2.00000
13 -9.4081 2.00000
14 -9.2732 2.00000
15 -9.0533 2.00000
16 -8.8899 2.00000
17 -8.6696 2.00000
18 -8.4481 2.00000
19 -8.1475 2.00000
20 -8.0426 2.00000
21 -7.7969 2.00000
22 -7.6403 2.00000
23 -7.4108 2.00000
24 -7.3164 2.00000
25 -7.2711 2.00000
26 -7.2146 2.00000
27 -7.1407 2.00000
28 -6.9686 2.00000
29 -6.8001 2.00000
30 -5.7757 2.00001
31 -5.5027 2.01178
32 -5.2477 1.98817
33 -0.5768 -0.00000
34 -0.2753 -0.00000
35 0.0048 -0.00000
36 0.0920 -0.00000
37 0.1619 -0.00000
38 0.3654 0.00000
39 0.5419 0.00000
40 0.5997 0.00000
41 0.6933 0.00000
42 0.7550 0.00000
43 0.8835 0.00000
44 0.9812 0.00000
45 1.0301 0.00000
46 1.1496 0.00000
47 1.1759 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4459 2.00000
2 -20.3980 2.00000
3 -20.1040 2.00000
4 -19.6221 2.00000
5 -13.4888 2.00000
6 -12.9866 2.00000
7 -12.7987 2.00000
8 -12.6899 2.00000
9 -12.1413 2.00000
10 -11.4160 2.00000
11 -11.2473 2.00000
12 -10.7062 2.00000
13 -9.4080 2.00000
14 -9.2731 2.00000
15 -9.0533 2.00000
16 -8.8898 2.00000
17 -8.6695 2.00000
18 -8.4480 2.00000
19 -8.1473 2.00000
20 -8.0426 2.00000
21 -7.7971 2.00000
22 -7.6403 2.00000
23 -7.4107 2.00000
24 -7.3163 2.00000
25 -7.2710 2.00000
26 -7.2145 2.00000
27 -7.1405 2.00000
28 -6.9685 2.00000
29 -6.8001 2.00000
30 -5.7758 2.00001
31 -5.5026 2.01180
32 -5.2476 1.98777
33 -0.5800 -0.00000
34 -0.2071 -0.00000
35 0.0015 -0.00000
36 0.1011 -0.00000
37 0.2209 -0.00000
38 0.4126 0.00000
39 0.5033 0.00000
40 0.6148 0.00000
41 0.6745 0.00000
42 0.8305 0.00000
43 0.8517 0.00000
44 0.9448 0.00000
45 1.0084 0.00000
46 1.0225 0.00000
47 1.0768 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
0.000 0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.011 0.006 0.005 -0.005 -0.002
-3.448 1.656 0.030 -0.006 -0.002 -0.004 0.003 0.002
-0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.011 -0.006 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.006 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2146.43968 -225.30589 -238.60681 229.98842 -63.27099 12.34724
Hartree 2490.77435 484.81794 447.17097 131.52321 -50.11520 3.86459
E(xc) -230.20091 -230.93111 -230.84117 0.21340 -0.00856 0.11533
Local -5277.14841 -914.28033 -861.77772 -357.49246 114.74806 -11.04960
n-local 108.59777 106.85695 104.62617 1.32802 0.63946 0.26208
augment -20.32833 -20.08157 -20.94342 0.05689 0.18172 -0.26852
Kinetic 773.85689 790.12897 791.65705 -5.41892 -2.19629 -5.35212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5396798 -3.3257489 -3.2456385 0.1985495 -0.0218069 -0.0810015
in kB -1.8838043 -2.4668701 -2.4074484 0.1472739 -0.0161753 -0.0600827
external PRESSURE = -2.2527076 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
-----------------------------------------------------------------------------------------------
0.348E+02 0.214E+02 -.145E+02 -.346E+02 -.199E+02 0.146E+02 -.851E-01 -.146E+01 -.224E-01 -.997E-02 0.672E-02 -.891E-02
-.315E+02 -.106E+02 -.258E+02 0.304E+02 0.114E+02 0.246E+02 0.103E+01 -.874E+00 0.128E+01 0.572E-02 0.356E-02 -.787E-03
0.598E+02 0.354E+02 0.611E+02 -.529E+02 -.359E+02 -.549E+02 -.692E+01 0.499E+00 -.621E+01 0.121E-01 -.274E-02 -.212E-01
0.109E+02 -.918E+02 -.995E+02 -.114E+02 0.929E+02 0.102E+03 0.552E+00 -.111E+01 -.217E+01 -.439E-02 0.185E-02 0.464E-03
0.991E+02 -.652E+01 0.233E+02 -.101E+03 0.680E+01 -.233E+02 0.234E+01 -.282E+00 0.475E-01 0.277E-03 0.350E-03 -.186E-04
-.261E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.498E+00 0.205E+01 -.209E+00 -.396E-02 0.862E-03 -.433E-03
-.543E+02 0.225E+01 0.120E+03 0.544E+02 -.261E+01 -.122E+03 -.417E-02 0.373E+00 0.210E+01 0.341E-02 0.873E-03 -.304E-02
-.864E+02 -.598E+02 -.365E+02 0.882E+02 0.601E+02 0.369E+02 -.183E+01 -.306E+00 -.392E+00 0.713E-03 -.152E-02 -.111E-02
0.444E+02 0.492E+02 -.122E+03 -.449E+02 -.498E+02 0.125E+03 0.522E+00 0.651E+00 -.237E+01 0.477E-02 0.976E-03 0.190E-02
-.113E+03 -.956E+02 0.776E+02 0.149E+03 0.905E+02 -.644E+02 -.352E+02 0.504E+01 -.132E+02 -.220E-01 0.129E-01 0.115E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.381E+00 -.116E-02 -.782E-04 0.547E-03
-.205E+02 -.687E+01 -.457E+02 0.224E+02 0.639E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 -.163E-02 0.557E-03 0.781E-03
0.182E+02 -.383E+02 0.418E+01 -.190E+02 0.413E+02 -.423E+01 0.800E+00 -.299E+01 0.465E-01 -.609E-03 -.212E-03 -.356E-04
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 0.114E-03 -.274E-03 0.188E-03
0.162E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.127E+01 0.266E+01 -.105E-02 0.164E-03 0.119E-03
-.175E+02 0.264E+02 0.281E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.560E+00 0.233E+01 -.992E-03 0.366E-03 -.302E-03
0.208E+02 0.408E+02 0.313E+00 -.231E+02 -.428E+02 -.467E+00 0.234E+01 0.200E+01 0.157E+00 -.124E-02 0.709E-03 -.135E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 -.154E-02 0.271E-03 0.650E-03
0.232E+02 -.356E+02 0.963E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.752E+01 -.193E-02 0.896E-03 -.304E-03
-.114E+02 -.335E+02 0.359E+02 0.121E+02 0.360E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.713E-03 -.321E-03 -.331E-03
-.204E+02 0.357E+02 0.309E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.246E+01 0.133E+01 0.155E-02 0.639E-03 -.641E-03
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.510E+00 0.261E+01 0.595E-04 0.423E-03 -.544E-03
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 0.131E-03 -.117E-02 -.110E-02
-.437E+01 -.403E+02 -.223E+02 0.411E+01 0.430E+02 0.238E+02 0.242E+00 -.266E+01 -.146E+01 0.121E-02 -.633E-03 0.401E-03
0.279E+02 -.150E+02 -.260E+02 -.305E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.467E+00 0.153E-02 0.103E-02 0.111E-02
-.124E+02 0.371E+01 -.446E+02 0.141E+02 -.346E+01 0.471E+02 -.171E+01 -.255E+00 -.248E+01 0.171E-02 0.212E-04 -.351E-03
0.880E+01 0.443E+02 -.134E+02 -.952E+01 -.473E+02 0.130E+02 0.711E+00 0.295E+01 0.366E+00 0.145E-02 -.400E-04 0.759E-03
0.331E+02 0.703E+02 0.387E+02 -.359E+02 -.764E+02 -.415E+02 0.279E+01 0.612E+01 0.277E+01 0.140E-02 -.573E-03 -.186E-02
0.508E+02 -.477E+02 0.907E+00 -.558E+02 0.527E+02 0.126E+00 0.505E+01 -.510E+01 -.104E+01 0.399E-03 0.665E-03 -.182E-02
-----------------------------------------------------------------------------------------------
0.309E+02 -.410E+01 0.148E+02 -.568E-13 0.114E-12 -.244E-13 -.309E+02 0.407E+01 -.148E+02 -.132E-01 0.262E-01 -.246E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79204 5.86216 6.26058 0.076026 -0.009252 0.002550
11.67998 5.60990 6.56424 -0.055400 -0.007527 0.025876
9.41706 5.08863 4.95912 -0.056503 0.023344 0.010016
4.81876 7.24196 6.51709 -0.007259 -0.007677 0.000817
2.06784 5.98749 5.97723 -0.024799 0.001181 -0.017496
4.45450 4.23743 6.33474 0.006362 0.003289 0.001701
11.10730 5.38827 4.92786 0.004971 0.004597 -0.002775
13.22487 6.33194 6.91659 0.007696 -0.000149 0.018069
10.72792 4.98471 7.89482 0.006913 0.002421 -0.015029
5.91409 7.48511 5.28886 0.029849 0.003318 -0.035441
3.92974 8.42712 6.69125 0.008437 -0.002387 0.000515
5.69654 7.00796 7.69502 0.008065 -0.003435 -0.004527
1.69657 7.43185 5.95500 0.006850 0.008005 -0.001954
1.32338 5.28815 7.06233 0.000409 -0.002566 -0.003162
1.68802 5.36148 4.67351 0.012037 0.001155 -0.000623
5.38475 3.96537 5.19738 0.002792 -0.001107 0.000633
3.30615 3.28544 6.25477 0.007406 -0.006000 0.002086
5.19516 4.02938 7.61422 0.011173 0.000949 -0.004142
5.56408 7.72280 4.41442 0.018488 -0.006636 0.022315
11.49105 6.61323 4.16180 -0.003237 0.004158 0.001805
11.71983 4.18646 4.28401 -0.014949 -0.009064 -0.001343
13.93663 6.57060 5.62084 0.002457 -0.009158 0.005287
14.04871 5.41873 7.76005 -0.013510 0.009690 0.019014
13.10203 7.63837 7.63385 -0.015696 0.011050 -0.003745
9.47225 5.75935 8.12270 -0.010573 -0.008452 -0.008565
11.58764 5.12450 9.11354 -0.018086 0.000654 0.002300
10.38423 3.54272 7.71465 -0.006901 -0.000448 -0.002921
9.02564 4.23806 4.56735 -0.000556 0.017135 -0.004768
8.70973 5.80648 5.09923 0.017538 -0.017086 -0.006494
-----------------------------------------------------------------------------------
total drift: 0.005468 -0.002723 0.012661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5017247212 eV
energy without entropy= -134.5168772434 energy(sigma->0) = -134.50677556
d Force = 0.3619694E-03[ 0.355E-03, 0.369E-03] d Energy = 0.3576093E-03 0.436E-05
d Force =-0.3912015E-01[-0.389E-01,-0.393E-01] d Ewald =-0.3912014E-01-0.762E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.107E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.4081
eigenvalue spectrum of G is 14.3666 14.3666 7.8382 6.7766 4.7812 4.7812 4.2664 2.1064 2.1064 0.7764
0.7764 1.2305 1.2305 0.2011 0.5174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) :-0.1154421E-03 (-0.3206770E-03)
number of electron 64.0000021 magnetization
augmentation part 0.4919107 magnetization
free energy = -0.134501843726E+03 energy without entropy= -0.134517007746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4633492E-05 (-0.5972369E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4919107 magnetization
free energy = -0.134501848360E+03 energy without entropy= -0.134517005456E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3346 2 -71.9439 3 -72.2321 4 -93.2296 5 -92.8936
6 -93.0086 7 -92.7656 8 -92.6859 9 -92.6344 10 -80.0773
11 -40.0998 12 -40.0499 13 -40.1476 14 -39.9988 15 -40.0106
16 -40.1309 17 -40.2616 18 -40.1557 19 -44.4131 20 -39.6779
21 -39.7064 22 -39.9862 23 -39.8230 24 -39.8201 25 -39.7485
26 -39.8047 27 -39.7943 28 -42.9370 29 -42.8436
E-fermi : -5.0845 XC(G=0): -1.8748 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4458 2.00000
2 -20.3981 2.00000
3 -20.1043 2.00000
4 -19.6222 2.00000
5 -13.4890 2.00000
6 -12.9865 2.00000
7 -12.7989 2.00000
8 -12.6898 2.00000
9 -12.1416 2.00000
10 -11.4165 2.00000
11 -11.2473 2.00000
12 -10.7065 2.00000
13 -9.4083 2.00000
14 -9.2733 2.00000
15 -9.0534 2.00000
16 -8.8901 2.00000
17 -8.6695 2.00000
18 -8.4481 2.00000
19 -8.1474 2.00000
20 -8.0427 2.00000
21 -7.7971 2.00000
22 -7.6403 2.00000
23 -7.4108 2.00000
24 -7.3163 2.00000
25 -7.2709 2.00000
26 -7.2145 2.00000
27 -7.1409 2.00000
28 -6.9685 2.00000
29 -6.7999 2.00000
30 -5.7764 2.00001
31 -5.5032 2.01168
32 -5.2479 1.98870
33 -0.5697 -0.00000
34 -0.2949 -0.00000
35 -0.0450 -0.00000
36 0.0447 -0.00000
37 0.1369 -0.00000
38 0.4363 0.00000
39 0.5116 0.00000
40 0.6584 0.00000
41 0.7167 0.00000
42 0.8023 0.00000
43 0.8660 0.00000
44 0.9411 0.00000
45 1.0569 0.00000
46 1.1421 0.00000
47 1.2006 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4457 2.00000
2 -20.3980 2.00000
3 -20.1043 2.00000
4 -19.6221 2.00000
5 -13.4889 2.00000
6 -12.9865 2.00000
7 -12.7989 2.00000
8 -12.6897 2.00000
9 -12.1415 2.00000
10 -11.4162 2.00000
11 -11.2471 2.00000
12 -10.7063 2.00000
13 -9.4082 2.00000
14 -9.2732 2.00000
15 -9.0534 2.00000
16 -8.8900 2.00000
17 -8.6694 2.00000
18 -8.4480 2.00000
19 -8.1473 2.00000
20 -8.0427 2.00000
21 -7.7971 2.00000
22 -7.6403 2.00000
23 -7.4106 2.00000
24 -7.3163 2.00000
25 -7.2709 2.00000
26 -7.2144 2.00000
27 -7.1407 2.00000
28 -6.9683 2.00000
29 -6.7999 2.00000
30 -5.7763 2.00001
31 -5.5029 2.01175
32 -5.2478 1.98831
33 -0.5738 -0.00000
34 -0.2140 -0.00000
35 -0.0395 -0.00000
36 0.0765 -0.00000
37 0.1279 -0.00000
38 0.4517 0.00000
39 0.4875 0.00000
40 0.6615 0.00000
41 0.7412 0.00000
42 0.7982 0.00000
43 0.8926 0.00000
44 0.9376 0.00000
45 0.9681 0.00000
46 1.0184 0.00000
47 1.1228 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4457 2.00000
2 -20.3980 2.00000
3 -20.1043 2.00000
4 -19.6221 2.00000
5 -13.4888 2.00000
6 -12.9865 2.00000
7 -12.7989 2.00000
8 -12.6897 2.00000
9 -12.1415 2.00000
10 -11.4163 2.00000
11 -11.2472 2.00000
12 -10.7064 2.00000
13 -9.4081 2.00000
14 -9.2733 2.00000
15 -9.0534 2.00000
16 -8.8900 2.00000
17 -8.6694 2.00000
18 -8.4480 2.00000
19 -8.1473 2.00000
20 -8.0426 2.00000
21 -7.7969 2.00000
22 -7.6403 2.00000
23 -7.4107 2.00000
24 -7.3163 2.00000
25 -7.2710 2.00000
26 -7.2146 2.00000
27 -7.1409 2.00000
28 -6.9684 2.00000
29 -6.7998 2.00000
30 -5.7760 2.00001
31 -5.5026 2.01179
32 -5.2477 1.98815
33 -0.5768 -0.00000
34 -0.2754 -0.00000
35 0.0049 -0.00000
36 0.0919 -0.00000
37 0.1618 -0.00000
38 0.3646 0.00000
39 0.5416 0.00000
40 0.5995 0.00000
41 0.6932 0.00000
42 0.7549 0.00000
43 0.8833 0.00000
44 0.9810 0.00000
45 1.0295 0.00000
46 1.1495 0.00000
47 1.1751 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4456 2.00000
2 -20.3980 2.00000
3 -20.1042 2.00000
4 -19.6221 2.00000
5 -13.4888 2.00000
6 -12.9865 2.00000
7 -12.7988 2.00000
8 -12.6897 2.00000
9 -12.1415 2.00000
10 -11.4161 2.00000
11 -11.2470 2.00000
12 -10.7062 2.00000
13 -9.4081 2.00000
14 -9.2731 2.00000
15 -9.0533 2.00000
16 -8.8899 2.00000
17 -8.6693 2.00000
18 -8.4480 2.00000
19 -8.1471 2.00000
20 -8.0426 2.00000
21 -7.7971 2.00000
22 -7.6403 2.00000
23 -7.4105 2.00000
24 -7.3162 2.00000
25 -7.2709 2.00000
26 -7.2145 2.00000
27 -7.1407 2.00000
28 -6.9684 2.00000
29 -6.7998 2.00000
30 -5.7760 2.00001
31 -5.5025 2.01182
32 -5.2475 1.98775
33 -0.5801 -0.00000
34 -0.2071 -0.00000
35 0.0016 -0.00000
36 0.1010 -0.00000
37 0.2209 -0.00000
38 0.4120 0.00000
39 0.5030 0.00000
40 0.6148 0.00000
41 0.6742 0.00000
42 0.8294 0.00000
43 0.8517 0.00000
44 0.9443 0.00000
45 1.0084 0.00000
46 1.0217 0.00000
47 1.0764 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.531 -3.449 -0.022 0.011 0.007 0.005 -0.005 -0.003
-3.449 1.657 0.030 -0.005 -0.004 -0.004 0.003 0.002
-0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.011 -0.005 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.007 -0.004 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2146.38891 -225.28411 -238.56526 229.96140 -63.25517 12.36579
Hartree 2490.70528 484.84244 447.21403 131.49385 -50.10970 3.88900
E(xc) -230.20141 -230.93121 -230.84146 0.21337 -0.00848 0.11549
Local -5277.02721 -914.33395 -861.86232 -357.43707 114.73113 -11.09451
n-local 108.60115 106.85471 104.62796 1.33126 0.64035 0.26007
augment -20.32905 -20.08194 -20.94402 0.05666 0.18144 -0.26829
Kinetic 773.85103 790.12961 791.65321 -5.42301 -2.20185 -5.35118
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5420141 -3.3351635 -3.2485679 0.1964689 -0.0222796 -0.0836386
in kB -1.8855358 -2.4738534 -2.4096212 0.1457305 -0.0165259 -0.0620388
external PRESSURE = -2.2563368 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
-----------------------------------------------------------------------------------------------
0.348E+02 0.214E+02 -.145E+02 -.346E+02 -.199E+02 0.145E+02 -.861E-01 -.146E+01 -.141E-01 -.115E-01 -.236E-02 0.112E-01
-.315E+02 -.106E+02 -.258E+02 0.304E+02 0.115E+02 0.246E+02 0.103E+01 -.881E+00 0.128E+01 0.112E-01 -.635E-02 -.554E-02
0.598E+02 0.354E+02 0.611E+02 -.529E+02 -.359E+02 -.549E+02 -.692E+01 0.495E+00 -.620E+01 0.435E-02 -.866E-02 0.567E-02
0.109E+02 -.918E+02 -.995E+02 -.115E+02 0.929E+02 0.102E+03 0.553E+00 -.111E+01 -.216E+01 -.101E-02 0.954E-03 0.926E-03
0.991E+02 -.651E+01 0.233E+02 -.102E+03 0.680E+01 -.233E+02 0.234E+01 -.284E+00 0.488E-01 -.174E-02 -.238E-03 0.187E-02
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.498E+00 0.205E+01 -.209E+00 -.180E-02 -.376E-03 0.109E-02
-.544E+02 0.226E+01 0.120E+03 0.544E+02 -.262E+01 -.122E+03 0.136E-02 0.373E+00 0.210E+01 0.187E-02 -.120E-02 -.172E-03
-.864E+02 -.598E+02 -.365E+02 0.883E+02 0.601E+02 0.370E+02 -.183E+01 -.307E+00 -.392E+00 0.229E-02 -.100E-02 -.194E-02
0.444E+02 0.492E+02 -.122E+03 -.449E+02 -.498E+02 0.125E+03 0.517E+00 0.648E+00 -.237E+01 0.656E-03 -.985E-03 0.123E-03
-.113E+03 -.956E+02 0.776E+02 0.149E+03 0.905E+02 -.644E+02 -.352E+02 0.504E+01 -.132E+02 -.906E-02 -.332E-02 -.276E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.381E+00 -.665E-03 0.628E-04 0.267E-03
-.205E+02 -.687E+01 -.457E+02 0.224E+02 0.639E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 -.700E-03 0.129E-03 0.345E-03
0.183E+02 -.383E+02 0.418E+01 -.190E+02 0.412E+02 -.422E+01 0.800E+00 -.299E+01 0.464E-01 -.699E-03 -.259E-03 0.356E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 -.571E-03 0.376E-03 -.108E-04
0.162E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.127E+01 0.266E+01 -.783E-03 -.264E-04 0.533E-03
-.175E+02 0.264E+02 0.281E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.560E+00 0.233E+01 -.423E-03 0.333E-03 -.370E-04
0.208E+02 0.408E+02 0.309E+00 -.231E+02 -.428E+02 -.463E+00 0.234E+01 0.200E+01 0.156E+00 -.453E-03 0.729E-04 0.635E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 -.708E-03 -.531E-04 0.263E-03
0.232E+02 -.356E+02 0.963E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.752E+01 -.530E-03 -.126E-03 0.170E-03
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.525E-03 -.102E-04 0.923E-04
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.382E+02 -.323E+02 -.128E+01 0.246E+01 0.133E+01 0.591E-03 0.132E-03 -.646E-04
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.509E+00 0.261E+01 0.256E-03 0.207E-03 -.393E-03
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 0.127E-02 -.986E-04 -.132E-02
-.437E+01 -.403E+02 -.223E+02 0.411E+01 0.430E+02 0.238E+02 0.243E+00 -.266E+01 -.146E+01 0.982E-03 -.289E-03 -.139E-03
0.279E+02 -.150E+02 -.260E+02 -.305E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.467E+00 0.474E-03 0.309E-03 -.230E-04
-.124E+02 0.371E+01 -.446E+02 0.141E+02 -.346E+01 0.471E+02 -.171E+01 -.255E+00 -.248E+01 0.453E-03 -.210E-03 0.229E-03
0.879E+01 0.443E+02 -.134E+02 -.951E+01 -.473E+02 0.130E+02 0.711E+00 0.295E+01 0.366E+00 0.291E-03 -.105E-04 -.231E-04
0.331E+02 0.703E+02 0.387E+02 -.359E+02 -.764E+02 -.415E+02 0.279E+01 0.611E+01 0.276E+01 0.823E-03 -.580E-03 0.483E-03
0.508E+02 -.477E+02 0.894E+00 -.558E+02 0.527E+02 0.139E+00 0.505E+01 -.510E+01 -.104E+01 0.922E-04 -.152E-03 0.399E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.403E+01 0.148E+02 0.213E-13 0.355E-13 -.862E-13 -.309E+02 0.405E+01 -.148E+02 -.447E-02 -.237E-01 0.117E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79238 5.86218 6.26030 0.072863 -0.009598 0.002639
11.67964 5.61007 6.56432 -0.053583 -0.007709 0.024091
9.41686 5.08884 4.95898 -0.056632 0.016864 0.007808
4.81901 7.24194 6.51702 -0.006675 -0.007480 0.001624
2.06809 5.98745 5.97712 -0.023763 0.001063 -0.017158
4.45474 4.23739 6.33465 0.005966 0.003547 0.002600
11.10704 5.38829 4.92786 0.007759 0.005692 -0.001913
13.22459 6.33196 6.91683 0.007897 -0.000224 0.017654
10.72768 4.98469 7.89481 0.004921 0.001506 -0.015492
5.91438 7.48518 5.28886 0.031540 0.002301 -0.032866
3.93000 8.42709 6.69122 0.007981 -0.002220 0.000646
5.69680 7.00792 7.69497 0.007245 -0.003139 -0.004759
1.69685 7.43185 5.95494 0.006738 0.007508 -0.001912
1.32366 5.28807 7.06223 0.000226 -0.002621 -0.002925
1.68828 5.36152 4.67337 0.011755 0.001091 -0.000739
5.38494 3.96511 5.19735 0.002825 -0.000833 0.000178
3.30632 3.28550 6.25481 0.006950 -0.005841 0.002043
5.19539 4.02943 7.61417 0.010730 0.001140 -0.004183
5.56439 7.72271 4.41440 0.017653 -0.005895 0.019810
11.49096 6.61318 4.16171 -0.003250 0.003754 0.002293
11.71961 4.18644 4.28410 -0.014825 -0.008817 -0.001352
13.93664 6.57033 5.62120 0.002505 -0.008874 0.004860
14.04814 5.41878 7.76064 -0.013277 0.009629 0.018506
13.10170 7.63855 7.63382 -0.015333 0.010807 -0.003596
9.47192 5.75917 8.12279 -0.010188 -0.008117 -0.008452
11.58743 5.12458 9.11349 -0.017879 0.000623 0.002353
10.38416 3.54266 7.71463 -0.006659 -0.000289 -0.002753
9.02539 4.23820 4.56720 0.001120 0.020490 -0.003146
8.70953 5.80656 5.09926 0.015391 -0.014356 -0.005857
-----------------------------------------------------------------------------------
total drift: 0.006406 -0.005542 0.011798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5018483595 eV
energy without entropy= -134.5170054555 energy(sigma->0) = -134.50690072
d Force = 0.1231690E-03[ 0.121E-03, 0.125E-03] d Energy = 0.1236383E-03-0.469E-06
d Force =-0.1255166E-01[-0.126E-01,-0.125E-01] d Ewald =-0.1255166E-01 0.751E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.995E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.1394
eigenvalue spectrum of G is 12.1170 12.1170 9.4046 6.2721 5.0191 5.0191 2.4147 2.4147 1.5535 1.5535
1.9395 0.9910 0.2977 0.6153 0.3617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2447007E-03 (-0.7106384E-02)
number of electron 64.0000023 magnetization
augmentation part 0.4919513 magnetization
free energy = -0.134502088427E+03 energy without entropy= -0.134517270612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.9895342E-04 (-0.1297745E-03)
number of electron 64.0000023 magnetization
augmentation part 0.4921110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9059
0.9059
free energy = -0.134502187380E+03 energy without entropy= -0.134517368023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 393
total energy-change (2. order) : 0.1312967E-04 (-0.2511197E-05)
number of electron 64.0000023 magnetization
augmentation part 0.4920998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6204
1.0107 2.2301
free energy = -0.134502174250E+03 energy without entropy= -0.134517358395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.3548647E-05 (-0.4551036E-05)
number of electron 64.0000023 magnetization
augmentation part 0.4920998 magnetization
free energy = -0.134502170702E+03 energy without entropy= -0.134517372191E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3347 2 -71.9437 3 -72.2302 4 -93.2301 5 -92.8950
6 -93.0086 7 -92.7660 8 -92.6876 9 -92.6338 10 -80.0731
11 -40.1007 12 -40.0509 13 -40.1481 14 -39.9977 15 -40.0136
16 -40.1296 17 -40.2620 18 -40.1565 19 -44.4155 20 -39.6764
21 -39.7061 22 -39.9877 23 -39.8259 24 -39.8188 25 -39.7478
26 -39.8035 27 -39.7960 28 -42.9388 29 -42.8414
E-fermi : -5.0842 XC(G=0): -1.8728 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4449 2.00000
2 -20.3969 2.00000
3 -20.1048 2.00000
4 -19.6222 2.00000
5 -13.4880 2.00000
6 -12.9864 2.00000
7 -12.7994 2.00000
8 -12.6891 2.00000
9 -12.1412 2.00000
10 -11.4158 2.00000
11 -11.2480 2.00000
12 -10.7063 2.00000
13 -9.4080 2.00000
14 -9.2727 2.00000
15 -9.0532 2.00000
16 -8.8899 2.00000
17 -8.6693 2.00000
18 -8.4484 2.00000
19 -8.1476 2.00000
20 -8.0418 2.00000
21 -7.7974 2.00000
22 -7.6407 2.00000
23 -7.4108 2.00000
24 -7.3171 2.00000
25 -7.2703 2.00000
26 -7.2157 2.00000
27 -7.1422 2.00000
28 -6.9677 2.00000
29 -6.7984 2.00000
30 -5.7767 2.00001
31 -5.5020 2.01186
32 -5.2476 1.98853
33 -0.5693 -0.00000
34 -0.2943 -0.00000
35 -0.0451 -0.00000
36 0.0450 -0.00000
37 0.1376 -0.00000
38 0.4362 0.00000
39 0.5125 0.00000
40 0.6590 0.00000
41 0.7182 0.00000
42 0.8018 0.00000
43 0.8665 0.00000
44 0.9405 0.00000
45 1.0569 0.00000
46 1.1419 0.00000
47 1.2011 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4448 2.00000
2 -20.3968 2.00000
3 -20.1047 2.00000
4 -19.6222 2.00000
5 -13.4879 2.00000
6 -12.9864 2.00000
7 -12.7994 2.00000
8 -12.6891 2.00000
9 -12.1411 2.00000
10 -11.4156 2.00000
11 -11.2478 2.00000
12 -10.7062 2.00000
13 -9.4079 2.00000
14 -9.2725 2.00000
15 -9.0531 2.00000
16 -8.8898 2.00000
17 -8.6692 2.00000
18 -8.4484 2.00000
19 -8.1474 2.00000
20 -8.0418 2.00000
21 -7.7975 2.00000
22 -7.6407 2.00000
23 -7.4106 2.00000
24 -7.3170 2.00000
25 -7.2702 2.00000
26 -7.2156 2.00000
27 -7.1420 2.00000
28 -6.9675 2.00000
29 -6.7984 2.00000
30 -5.7765 2.00001
31 -5.5017 2.01192
32 -5.2474 1.98814
33 -0.5734 -0.00000
34 -0.2134 -0.00000
35 -0.0397 -0.00000
36 0.0775 -0.00000
37 0.1276 -0.00000
38 0.4532 0.00000
39 0.4872 0.00000
40 0.6621 0.00000
41 0.7422 0.00000
42 0.7986 0.00000
43 0.8931 0.00000
44 0.9386 0.00000
45 0.9683 0.00000
46 1.0185 0.00000
47 1.1235 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4448 2.00000
2 -20.3968 2.00000
3 -20.1047 2.00000
4 -19.6222 2.00000
5 -13.4879 2.00000
6 -12.9864 2.00000
7 -12.7994 2.00000
8 -12.6891 2.00000
9 -12.1411 2.00000
10 -11.4157 2.00000
11 -11.2479 2.00000
12 -10.7062 2.00000
13 -9.4079 2.00000
14 -9.2726 2.00000
15 -9.0531 2.00000
16 -8.8898 2.00000
17 -8.6692 2.00000
18 -8.4484 2.00000
19 -8.1475 2.00000
20 -8.0417 2.00000
21 -7.7973 2.00000
22 -7.6407 2.00000
23 -7.4107 2.00000
24 -7.3171 2.00000
25 -7.2703 2.00000
26 -7.2158 2.00000
27 -7.1421 2.00000
28 -6.9676 2.00000
29 -6.7983 2.00000
30 -5.7763 2.00001
31 -5.5015 2.01197
32 -5.2473 1.98797
33 -0.5764 -0.00000
34 -0.2747 -0.00000
35 0.0048 -0.00000
36 0.0924 -0.00000
37 0.1620 -0.00000
38 0.3650 0.00000
39 0.5421 0.00000
40 0.5998 0.00000
41 0.6937 0.00000
42 0.7562 0.00000
43 0.8843 0.00000
44 0.9813 0.00000
45 1.0294 0.00000
46 1.1485 0.00000
47 1.1761 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4447 2.00000
2 -20.3968 2.00000
3 -20.1047 2.00000
4 -19.6222 2.00000
5 -13.4878 2.00000
6 -12.9864 2.00000
7 -12.7993 2.00000
8 -12.6891 2.00000
9 -12.1411 2.00000
10 -11.4154 2.00000
11 -11.2477 2.00000
12 -10.7060 2.00000
13 -9.4078 2.00000
14 -9.2725 2.00000
15 -9.0531 2.00000
16 -8.8897 2.00000
17 -8.6691 2.00000
18 -8.4484 2.00000
19 -8.1473 2.00000
20 -8.0417 2.00000
21 -7.7974 2.00000
22 -7.6407 2.00000
23 -7.4106 2.00000
24 -7.3170 2.00000
25 -7.2702 2.00000
26 -7.2158 2.00000
27 -7.1420 2.00000
28 -6.9676 2.00000
29 -6.7983 2.00000
30 -5.7763 2.00001
31 -5.5014 2.01199
32 -5.2472 1.98758
33 -0.5797 -0.00000
34 -0.2066 -0.00000
35 0.0015 -0.00000
36 0.1018 -0.00000
37 0.2201 -0.00000
38 0.4125 0.00000
39 0.5044 0.00000
40 0.6154 0.00000
41 0.6747 0.00000
42 0.8298 0.00000
43 0.8519 0.00000
44 0.9445 0.00000
45 1.0086 0.00000
46 1.0232 0.00000
47 1.0766 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
13.788 16.554 0.000 -0.000 -0.000 0.001 -0.000 0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000
0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
0.000 0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.015 0.005 0.005 -0.006 -0.002
-3.448 1.656 0.031 -0.009 -0.002 -0.004 0.004 0.001
-0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.015 -0.009 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.005 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.001 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.76415 -225.02637 -238.26235 229.97873 -63.09067 12.64894
Hartree 2490.24002 485.04392 447.37432 131.46200 -50.02876 4.04019
E(xc) -230.20190 -230.93153 -230.84220 0.21433 -0.00812 0.11501
Local -5275.94073 -914.79851 -862.30830 -357.39790 114.52388 -11.51405
n-local 108.57321 106.84909 104.63528 1.32275 0.64139 0.26871
augment -20.32884 -20.08161 -20.94553 0.05620 0.17915 -0.26925
Kinetic 773.84764 790.13656 791.62375 -5.44752 -2.23134 -5.35529
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5771635 -3.3391555 -3.2557317 0.1885809 -0.0144728 -0.0657407
in kB -1.9116079 -2.4768145 -2.4149350 0.1398797 -0.0107351 -0.0487631
external PRESSURE = -2.2677858 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
-----------------------------------------------------------------------------------------------
0.348E+02 0.214E+02 -.142E+02 -.346E+02 -.199E+02 0.142E+02 -.106E+00 -.146E+01 0.366E-01 0.555E-02 -.330E-02 -.816E-02
-.314E+02 -.108E+02 -.258E+02 0.303E+02 0.117E+02 0.245E+02 0.106E+01 -.928E+00 0.128E+01 -.618E-02 0.443E-02 0.230E-02
0.597E+02 0.354E+02 0.613E+02 -.528E+02 -.359E+02 -.551E+02 -.692E+01 0.485E+00 -.613E+01 -.433E-02 0.850E-03 -.167E-02
0.110E+02 -.917E+02 -.996E+02 -.115E+02 0.928E+02 0.102E+03 0.546E+00 -.111E+01 -.217E+01 0.309E-02 -.837E-03 -.203E-02
0.992E+02 -.649E+01 0.232E+02 -.102E+03 0.678E+01 -.233E+02 0.232E+01 -.293E+00 0.692E-01 0.627E-03 -.487E-03 -.171E-02
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.133E+02 -.491E+00 0.204E+01 -.211E+00 0.418E-03 0.120E-02 -.851E-03
-.544E+02 0.234E+01 0.120E+03 0.544E+02 -.270E+01 -.122E+03 -.156E-01 0.364E+00 0.209E+01 0.538E-04 0.782E-03 0.134E-02
-.865E+02 -.598E+02 -.366E+02 0.883E+02 0.601E+02 0.370E+02 -.183E+01 -.302E+00 -.400E+00 -.912E-03 0.506E-03 0.121E-02
0.444E+02 0.492E+02 -.122E+03 -.449E+02 -.499E+02 0.125E+03 0.514E+00 0.652E+00 -.236E+01 0.179E-03 0.848E-03 -.346E-03
-.114E+03 -.957E+02 0.774E+02 0.149E+03 0.908E+02 -.642E+02 -.353E+02 0.496E+01 -.133E+02 0.100E-01 0.317E-02 0.584E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.381E+00 0.223E-03 0.118E-03 -.888E-04
-.205E+02 -.687E+01 -.457E+02 0.223E+02 0.638E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 0.387E-03 -.791E-04 -.338E-03
0.183E+02 -.382E+02 0.416E+01 -.191E+02 0.412E+02 -.421E+01 0.800E+00 -.299E+01 0.454E-01 0.978E-04 -.609E-04 -.363E-03
0.184E+02 0.180E+02 -.269E+02 -.200E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 0.313E-04 -.139E-03 -.661E-04
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.164E+02 -.410E+02 0.806E+00 0.127E+01 0.266E+01 0.395E-03 0.244E-04 -.115E-03
-.175E+02 0.264E+02 0.281E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.562E+00 0.233E+01 -.131E-03 0.424E-03 0.856E-04
0.208E+02 0.408E+02 0.291E+00 -.231E+02 -.428E+02 -.444E+00 0.234E+01 0.200E+01 0.155E+00 0.103E-03 0.171E-03 -.165E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 0.125E-03 0.108E-03 -.139E-03
0.233E+02 -.354E+02 0.964E+02 -.260E+02 0.375E+02 -.104E+03 0.274E+01 -.202E+01 0.753E+01 0.117E-02 -.394E-03 0.197E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.647E-04 0.181E-03 0.185E-03
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 0.150E-03 -.120E-03 -.106E-03
-.190E+02 -.147E+02 0.281E+02 0.205E+02 0.152E+02 -.307E+02 -.143E+01 -.509E+00 0.261E+01 -.871E-04 0.264E-03 -.156E-03
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.200E+02 0.298E+02 -.170E+01 0.189E+01 -.175E+01 -.103E-03 0.376E-04 0.249E-03
-.439E+01 -.403E+02 -.223E+02 0.413E+01 0.430E+02 0.238E+02 0.243E+00 -.267E+01 -.146E+01 -.255E-03 -.176E-03 0.175E-03
0.279E+02 -.150E+02 -.260E+02 -.305E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.469E+00 0.964E-04 0.801E-04 -.143E-03
-.124E+02 0.372E+01 -.446E+02 0.141E+02 -.346E+01 0.471E+02 -.171E+01 -.255E+00 -.248E+01 0.826E-05 0.100E-03 -.171E-03
0.877E+01 0.443E+02 -.134E+02 -.949E+01 -.473E+02 0.130E+02 0.710E+00 0.296E+01 0.365E+00 -.758E-04 0.102E-03 0.129E-03
0.332E+02 0.703E+02 0.387E+02 -.360E+02 -.764E+02 -.415E+02 0.280E+01 0.612E+01 0.276E+01 -.337E-03 0.245E-03 0.372E-04
0.508E+02 -.477E+02 0.794E+00 -.558E+02 0.527E+02 0.249E+00 0.505E+01 -.510E+01 -.105E+01 -.332E-03 -.161E-03 -.426E-04
-----------------------------------------------------------------------------------------------
0.309E+02 -.393E+01 0.147E+02 -.497E-13 0.213E-13 0.644E-13 -.309E+02 0.391E+01 -.147E+02 0.100E-01 0.789E-02 -.314E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79366 5.86200 6.25861 0.069310 -0.000257 0.009732
11.67796 5.61118 6.56411 -0.040900 -0.008997 0.024875
9.41606 5.08896 4.95801 -0.041528 0.027025 0.014867
4.81976 7.24205 6.51699 -0.004202 -0.007245 -0.006491
2.06924 5.98718 5.97617 -0.028789 0.000575 -0.003679
4.45531 4.23724 6.33442 0.007518 0.000538 -0.000892
11.10655 5.38835 4.92764 -0.002461 0.003757 -0.009404
13.22356 6.33191 6.91753 0.001367 0.005195 0.016752
10.72711 4.98474 7.89469 0.006239 0.006777 -0.008949
5.91555 7.48608 5.28922 0.024675 -0.006406 -0.023834
3.93047 8.42702 6.69141 0.007952 -0.003228 0.000550
5.69729 7.00805 7.69502 0.007668 -0.004020 -0.002977
1.69777 7.43150 5.95452 0.006797 0.008302 -0.001380
1.32589 5.28725 7.06257 0.002640 0.002368 -0.011855
1.68877 5.36209 4.67265 0.010455 -0.002829 -0.005213
5.38549 3.96414 5.19715 0.002288 -0.001767 0.002290
3.30618 3.28611 6.25507 0.008414 -0.006512 0.001648
5.19555 4.02971 7.61420 0.011738 0.001145 -0.003908
5.56511 7.72210 4.41479 0.014933 -0.002643 0.007963
11.49079 6.61292 4.16094 -0.003544 0.002805 0.003305
11.71981 4.18643 4.28403 -0.017091 -0.006189 0.001506
13.93662 6.56978 5.62214 0.002670 -0.011075 0.007791
14.04445 5.41797 7.76280 -0.007735 0.008977 0.018421
13.10092 7.63913 7.63371 -0.014120 0.008452 -0.004253
9.47131 5.75888 8.12368 -0.010304 -0.009180 -0.008732
11.58773 5.12487 9.11290 -0.019274 0.000739 0.001185
10.38440 3.54272 7.71502 -0.007830 -0.004232 -0.004758
9.02404 4.23847 4.56716 -0.001689 0.012357 -0.007859
8.70914 5.80676 5.09987 0.014805 -0.014434 -0.006700
-----------------------------------------------------------------------------------
total drift: -0.005088 -0.010539 0.015496
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5021707018 eV
energy without entropy= -134.5173721908 energy(sigma->0) = -134.50723786
d Force = 0.2982492E-03[ 0.246E-03, 0.350E-03] d Energy = 0.3223423E-03-0.241E-04
d Force = 0.6409696E-01[ 0.647E-01, 0.635E-01] d Ewald = 0.6409677E-01 0.184E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.804E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.7348
eigenvalue spectrum of G is 10.4670 10.4670 10.1860 6.3726 2.7995 2.7995 2.8708 2.8708 1.9781 1.9781
1.1807 0.8544 0.8544 0.0720 0.2717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.8681416E-03 (-0.3643096E-01)
number of electron 64.0000026 magnetization
augmentation part 0.4916134 magnetization
free energy = -0.134503042392E+03 energy without entropy= -0.134518204301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5940045E-03 (-0.7631129E-03)
number of electron 64.0000026 magnetization
augmentation part 0.4921757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9300
0.9300
free energy = -0.134503636397E+03 energy without entropy= -0.134518734068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.6248973E-04 (-0.1446369E-04)
number of electron 64.0000026 magnetization
augmentation part 0.4922265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6363
1.0236 2.2490
free energy = -0.134503573907E+03 energy without entropy= -0.134518713645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1692552E-04 (-0.2613026E-04)
number of electron 64.0000026 magnetization
augmentation part 0.4917925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
2.2448 0.9828 0.7766
free energy = -0.134503556981E+03 energy without entropy= -0.134518801025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) :-0.7373883E-06 (-0.5896772E-05)
number of electron 64.0000026 magnetization
augmentation part 0.4917925 magnetization
free energy = -0.134503557719E+03 energy without entropy= -0.134518787693E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3359 2 -71.9451 3 -72.2284 4 -93.2288 5 -92.8965
6 -93.0094 7 -92.7666 8 -92.6877 9 -92.6338 10 -80.0724
11 -40.1002 12 -40.0487 13 -40.1487 14 -39.9985 15 -40.0134
16 -40.1322 17 -40.2634 18 -40.1568 19 -44.4143 20 -39.6763
21 -39.7057 22 -39.9857 23 -39.8253 24 -39.8177 25 -39.7490
26 -39.8043 27 -39.7966 28 -42.9425 29 -42.8405
E-fermi : -5.0847 XC(G=0): -1.8712 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4449 2.00000
2 -20.3971 2.00000
3 -20.1043 2.00000
4 -19.6223 2.00000
5 -13.4876 2.00000
6 -12.9859 2.00000
7 -12.7998 2.00000
8 -12.6880 2.00000
9 -12.1421 2.00000
10 -11.4165 2.00000
11 -11.2483 2.00000
12 -10.7063 2.00000
13 -9.4071 2.00000
14 -9.2717 2.00000
15 -9.0527 2.00000
16 -8.8905 2.00000
17 -8.6690 2.00000
18 -8.4477 2.00000
19 -8.1478 2.00000
20 -8.0413 2.00000
21 -7.7982 2.00000
22 -7.6402 2.00000
23 -7.4106 2.00000
24 -7.3180 2.00000
25 -7.2703 2.00000
26 -7.2157 2.00000
27 -7.1448 2.00000
28 -6.9671 2.00000
29 -6.7976 2.00000
30 -5.7775 2.00001
31 -5.5020 2.01197
32 -5.2481 1.98842
33 -0.5695 -0.00000
34 -0.2951 -0.00000
35 -0.0459 -0.00000
36 0.0471 -0.00000
37 0.1388 -0.00000
38 0.4363 0.00000
39 0.5126 0.00000
40 0.6582 0.00000
41 0.7181 0.00000
42 0.8028 0.00000
43 0.8671 0.00000
44 0.9379 0.00000
45 1.0577 0.00000
46 1.1421 0.00000
47 1.2012 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4448 2.00000
2 -20.3970 2.00000
3 -20.1043 2.00000
4 -19.6223 2.00000
5 -13.4876 2.00000
6 -12.9859 2.00000
7 -12.7998 2.00000
8 -12.6880 2.00000
9 -12.1420 2.00000
10 -11.4162 2.00000
11 -11.2481 2.00000
12 -10.7062 2.00000
13 -9.4070 2.00000
14 -9.2715 2.00000
15 -9.0527 2.00000
16 -8.8904 2.00000
17 -8.6689 2.00000
18 -8.4477 2.00000
19 -8.1477 2.00000
20 -8.0413 2.00000
21 -7.7983 2.00000
22 -7.6403 2.00000
23 -7.4104 2.00000
24 -7.3179 2.00000
25 -7.2703 2.00000
26 -7.2156 2.00000
27 -7.1446 2.00000
28 -6.9669 2.00000
29 -6.7976 2.00000
30 -5.7774 2.00001
31 -5.5017 2.01203
32 -5.2479 1.98803
33 -0.5737 -0.00000
34 -0.2140 -0.00000
35 -0.0407 -0.00000
36 0.0781 -0.00000
37 0.1291 -0.00000
38 0.4534 0.00000
39 0.4870 0.00000
40 0.6617 0.00000
41 0.7421 0.00000
42 0.8009 0.00000
43 0.8935 0.00000
44 0.9403 0.00000
45 0.9694 0.00000
46 1.0190 0.00000
47 1.1232 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4448 2.00000
2 -20.3970 2.00000
3 -20.1043 2.00000
4 -19.6223 2.00000
5 -13.4875 2.00000
6 -12.9859 2.00000
7 -12.7998 2.00000
8 -12.6880 2.00000
9 -12.1420 2.00000
10 -11.4164 2.00000
11 -11.2481 2.00000
12 -10.7062 2.00000
13 -9.4070 2.00000
14 -9.2716 2.00000
15 -9.0527 2.00000
16 -8.8903 2.00000
17 -8.6689 2.00000
18 -8.4477 2.00000
19 -8.1478 2.00000
20 -8.0413 2.00000
21 -7.7981 2.00000
22 -7.6402 2.00000
23 -7.4105 2.00000
24 -7.3180 2.00000
25 -7.2704 2.00000
26 -7.2157 2.00000
27 -7.1447 2.00000
28 -6.9670 2.00000
29 -6.7975 2.00000
30 -5.7771 2.00001
31 -5.5015 2.01208
32 -5.2478 1.98786
33 -0.5767 -0.00000
34 -0.2754 -0.00000
35 0.0043 -0.00000
36 0.0937 -0.00000
37 0.1635 -0.00000
38 0.3631 0.00000
39 0.5441 0.00000
40 0.6001 0.00000
41 0.6929 0.00000
42 0.7566 0.00000
43 0.8845 0.00000
44 0.9839 0.00000
45 1.0303 0.00000
46 1.1479 0.00000
47 1.1742 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4447 2.00000
2 -20.3970 2.00000
3 -20.1042 2.00000
4 -19.6222 2.00000
5 -13.4875 2.00000
6 -12.9859 2.00000
7 -12.7997 2.00000
8 -12.6880 2.00000
9 -12.1420 2.00000
10 -11.4161 2.00000
11 -11.2480 2.00000
12 -10.7060 2.00000
13 -9.4069 2.00000
14 -9.2715 2.00000
15 -9.0526 2.00000
16 -8.8902 2.00000
17 -8.6689 2.00000
18 -8.4477 2.00000
19 -8.1476 2.00000
20 -8.0412 2.00000
21 -7.7983 2.00000
22 -7.6402 2.00000
23 -7.4103 2.00000
24 -7.3179 2.00000
25 -7.2703 2.00000
26 -7.2157 2.00000
27 -7.1446 2.00000
28 -6.9670 2.00000
29 -6.7975 2.00000
30 -5.7771 2.00001
31 -5.5014 2.01210
32 -5.2477 1.98746
33 -0.5800 -0.00000
34 -0.2071 -0.00000
35 0.0010 -0.00000
36 0.1027 -0.00000
37 0.2208 -0.00000
38 0.4105 0.00000
39 0.5053 0.00000
40 0.6173 0.00000
41 0.6744 0.00000
42 0.8273 0.00000
43 0.8528 0.00000
44 0.9462 0.00000
45 1.0097 0.00000
46 1.0237 0.00000
47 1.0782 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.781 -0.014 -0.006 -12.835 -0.021
0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.953
total augmentation occupancy for first ion, spin component: 1
7.529 -3.447 -0.022 0.016 0.001 0.005 -0.006 -0.001
-3.447 1.656 0.031 -0.010 0.001 -0.004 0.004 0.001
-0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.007
0.016 -0.010 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.001 0.001 0.024 0.055 2.354 -0.007 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.007 0.087 0.002 0.002
-0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.001 0.001 -0.007 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.96842 -224.67439 -237.76154 229.60178 -62.87874 12.96854
Hartree 2489.57776 485.37657 447.71499 131.03078 -50.01647 4.28761
E(xc) -230.20185 -230.92927 -230.83878 0.21428 -0.00747 0.11585
Local -5274.50436 -915.52099 -863.10894 -356.56825 114.36506 -12.07302
n-local 108.57631 106.83727 104.63606 1.32801 0.65344 0.25964
augment -20.33195 -20.08196 -20.94853 0.05483 0.17568 -0.26844
Kinetic 773.82697 790.15509 791.55864 -5.45984 -2.30177 -5.37067
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6194187 -3.3683740 -3.2788124 0.2015851 -0.0102667 -0.0805055
in kB -1.9429506 -2.4984873 -2.4320551 0.1495255 -0.0076153 -0.0597148
external PRESSURE = -2.2911643 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.214E+02 -.141E+02 -.347E+02 -.199E+02 0.141E+02 -.117E+00 -.147E+01 0.551E-01 0.151E-01 -.161E-03 -.664E-02
-.315E+02 -.110E+02 -.257E+02 0.304E+02 0.119E+02 0.245E+02 0.107E+01 -.952E+00 0.128E+01 -.118E-01 0.520E-02 0.594E-02
0.595E+02 0.354E+02 0.613E+02 -.526E+02 -.359E+02 -.551E+02 -.692E+01 0.507E+00 -.615E+01 -.885E-02 0.619E-02 0.614E-03
0.111E+02 -.917E+02 -.996E+02 -.117E+02 0.928E+02 0.102E+03 0.549E+00 -.111E+01 -.215E+01 0.756E-02 -.756E-03 -.511E-02
0.994E+02 -.649E+01 0.232E+02 -.102E+03 0.679E+01 -.233E+02 0.233E+01 -.296E+00 0.752E-01 -.790E-03 0.737E-04 -.198E-02
-.260E+02 0.135E+03 -.131E+02 0.265E+02 -.137E+03 0.133E+02 -.495E+00 0.205E+01 -.211E+00 0.329E-02 0.556E-04 -.961E-03
-.546E+02 0.237E+01 0.120E+03 0.546E+02 -.274E+01 -.122E+03 -.135E-01 0.369E+00 0.210E+01 -.358E-02 0.107E-02 0.662E-04
-.867E+02 -.598E+02 -.366E+02 0.885E+02 0.601E+02 0.371E+02 -.183E+01 -.302E+00 -.404E+00 -.575E-03 0.175E-02 0.239E-02
0.444E+02 0.494E+02 -.122E+03 -.449E+02 -.500E+02 0.125E+03 0.502E+00 0.647E+00 -.237E+01 -.164E-02 0.999E-03 0.855E-05
-.113E+03 -.959E+02 0.774E+02 0.149E+03 0.910E+02 -.642E+02 -.353E+02 0.491E+01 -.133E+02 0.218E-01 -.398E-02 0.545E-02
0.198E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.383E+00 0.354E-03 -.234E-04 -.196E-03
-.204E+02 -.687E+01 -.457E+02 0.223E+02 0.638E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 0.501E-03 -.274E-03 -.736E-03
0.183E+02 -.382E+02 0.414E+01 -.191E+02 0.412E+02 -.419E+01 0.800E+00 -.299E+01 0.439E-01 -.624E-05 0.131E-03 -.344E-03
0.185E+02 0.180E+02 -.268E+02 -.201E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 -.798E-04 -.198E-03 0.179E-03
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.163E+02 -.409E+02 0.806E+00 0.127E+01 0.266E+01 0.252E-03 -.459E-04 -.303E-03
-.175E+02 0.265E+02 0.281E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.566E+00 0.233E+01 0.204E-03 0.419E-03 0.192E-03
0.208E+02 0.408E+02 0.250E+00 -.232E+02 -.428E+02 -.400E+00 0.234E+01 0.200E+01 0.152E+00 0.322E-03 -.208E-03 -.213E-03
-.155E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.387E+02 -.153E+01 0.433E+00 -.265E+01 0.377E-03 0.873E-04 -.322E-03
0.233E+02 -.353E+02 0.964E+02 -.260E+02 0.374E+02 -.104E+03 0.274E+01 -.201E+01 0.753E+01 0.279E-02 -.164E-02 0.490E-02
-.115E+02 -.335E+02 0.359E+02 0.123E+02 0.360E+02 -.375E+02 -.783E+00 -.250E+01 0.160E+01 -.400E-03 0.315E-03 0.251E-05
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.382E+02 -.322E+02 -.128E+01 0.245E+01 0.132E+01 -.283E-04 -.106E-03 -.295E-03
-.191E+02 -.146E+02 0.280E+02 0.206E+02 0.150E+02 -.306E+02 -.144E+01 -.501E+00 0.260E+01 -.993E-04 0.550E-03 -.238E-03
-.224E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.299E+02 -.169E+01 0.189E+01 -.175E+01 -.972E-04 0.248E-04 0.257E-03
-.441E+01 -.404E+02 -.222E+02 0.415E+01 0.430E+02 0.237E+02 0.244E+00 -.267E+01 -.145E+01 -.294E-03 -.203E-03 0.356E-03
0.279E+02 -.150E+02 -.260E+02 -.305E+02 0.165E+02 0.264E+02 0.258E+01 -.158E+01 -.469E+00 0.233E-04 0.721E-04 -.155E-03
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.345E+01 0.471E+02 -.171E+01 -.258E+00 -.248E+01 -.474E-04 0.203E-03 -.876E-04
0.871E+01 0.443E+02 -.133E+02 -.943E+01 -.473E+02 0.130E+02 0.705E+00 0.296E+01 0.366E+00 -.358E-03 0.252E-03 0.187E-03
0.332E+02 0.703E+02 0.389E+02 -.360E+02 -.764E+02 -.416E+02 0.281E+01 0.612E+01 0.278E+01 -.535E-04 0.182E-02 0.742E-03
0.507E+02 -.477E+02 0.724E+00 -.557E+02 0.528E+02 0.328E+00 0.504E+01 -.511E+01 -.106E+01 0.978E-03 -.143E-02 -.256E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.390E+01 0.147E+02 0.192E-12 -.121E-12 -.411E-13 -.309E+02 0.389E+01 -.147E+02 0.248E-01 0.102E-01 0.344E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79735 5.86192 6.25694 0.061812 -0.011323 0.006372
11.67450 5.61241 6.56481 -0.045812 -0.010135 0.014951
9.41331 5.09029 4.95753 -0.032099 0.039417 0.019581
4.82309 7.24182 6.51606 -0.000629 -0.008062 0.006469
2.07258 5.98717 5.97505 -0.025362 0.000903 -0.001763
4.45817 4.23651 6.33375 0.003020 0.010252 0.003789
11.10400 5.38886 4.92780 -0.003596 0.001138 -0.002366
13.21996 6.33242 6.91999 0.007021 0.006436 0.012600
10.72378 4.98436 7.89479 0.005417 0.004933 -0.010889
5.91903 7.48638 5.28882 0.032996 0.000720 -0.031165
3.93355 8.42649 6.69108 0.008081 -0.002895 -0.000099
5.70064 7.00762 7.69426 0.005995 -0.003687 -0.004996
1.70124 7.43153 5.95407 0.006670 0.007307 -0.001779
1.32930 5.28663 7.06116 0.001519 0.002770 -0.011398
1.69202 5.36240 4.67125 0.010970 -0.001845 -0.003230
5.38760 3.96149 5.19674 0.005292 -0.002136 -0.002357
3.30830 3.28629 6.25580 0.007681 -0.007512 0.001201
5.19862 4.02994 7.61356 0.011748 0.000466 -0.004223
5.56855 7.72129 4.41395 0.016583 -0.003157 0.010723
11.48970 6.61246 4.16014 -0.002895 0.002436 0.005094
11.71657 4.18598 4.28506 -0.017238 -0.004848 0.002784
13.93684 6.56652 5.62583 0.000373 -0.011406 0.009510
14.03793 5.41936 7.76940 -0.007161 0.010811 0.016209
13.09684 7.64156 7.63264 -0.013210 0.007424 -0.004306
9.46719 5.75691 8.12397 -0.012123 -0.008906 -0.009120
11.58456 5.12560 9.11254 -0.019456 -0.000412 0.004781
10.38323 3.54188 7.71453 -0.008340 -0.004104 -0.004663
9.02104 4.24111 4.56499 -0.008428 -0.002280 -0.014611
8.70699 5.80840 5.10055 0.011171 -0.012305 -0.007099
-----------------------------------------------------------------------------------
total drift: -0.008901 -0.002335 0.021595
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5035577187 eV
energy without entropy= -134.5187876926 energy(sigma->0) = -134.50863438
d Force = 0.1332987E-02[ 0.132E-02, 0.135E-02] d Energy = 0.1387017E-02-0.540E-04
d Force =-0.5704784E-01[-0.588E-01,-0.553E-01] d Ewald =-0.5704868E-01 0.846E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.806E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.8208
eigenvalue spectrum of G is 11.5055 10.7935 10.7935 6.5465 3.7532 3.7532 2.4085 1.8257 1.6215 1.6215
0.6919 0.2449 0.6954 0.6954 0.3614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.8378322E-03 (-0.2270264E-01)
number of electron 64.0000028 magnetization
augmentation part 0.4915486 magnetization
free energy = -0.134504394813E+03 energy without entropy= -0.134519599065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3779093E-03 (-0.4876914E-03)
number of electron 64.0000028 magnetization
augmentation part 0.4920056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
0.9382
free energy = -0.134504772723E+03 energy without entropy= -0.134519904731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3921837E-04 (-0.8933085E-05)
number of electron 64.0000028 magnetization
augmentation part 0.4920598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6578
1.0230 2.2926
free energy = -0.134504733504E+03 energy without entropy= -0.134519900655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8458046E-05 (-0.1771144E-04)
number of electron 64.0000028 magnetization
augmentation part 0.4917044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
2.2687 0.9831 0.7282
free energy = -0.134504725046E+03 energy without entropy= -0.134519984536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.3629611E-06 (-0.3798468E-05)
number of electron 64.0000028 magnetization
augmentation part 0.4917044 magnetization
free energy = -0.134504725409E+03 energy without entropy= -0.134519973173E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3367 2 -71.9451 3 -72.2284 4 -93.2303 5 -92.8969
6 -93.0094 7 -92.7659 8 -92.6882 9 -92.6335 10 -80.0740
11 -40.1004 12 -40.0511 13 -40.1485 14 -39.9998 15 -40.0131
16 -40.1312 17 -40.2632 18 -40.1568 19 -44.4136 20 -39.6754
21 -39.7054 22 -39.9868 23 -39.8242 24 -39.8175 25 -39.7490
26 -39.8026 27 -39.7965 28 -42.9403 29 -42.8401
E-fermi : -5.0853 XC(G=0): -1.8717 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4452 2.00000
2 -20.3972 2.00000
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45 1.0576 0.00000
46 1.1424 0.00000
47 1.2006 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
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2 -20.3972 2.00000
3 -20.1043 2.00000
4 -19.6218 2.00000
5 -13.4879 2.00000
6 -12.9857 2.00000
7 -12.7995 2.00000
8 -12.6874 2.00000
9 -12.1422 2.00000
10 -11.4159 2.00000
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24 -7.3186 2.00000
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28 -6.9662 2.00000
29 -6.7986 2.00000
30 -5.7780 2.00001
31 -5.5020 2.01210
32 -5.2485 1.98796
33 -0.5743 -0.00000
34 -0.2146 -0.00000
35 -0.0414 -0.00000
36 0.0782 -0.00000
37 0.1295 -0.00000
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39 0.4868 0.00000
40 0.6615 0.00000
41 0.7417 0.00000
42 0.8022 0.00000
43 0.8929 0.00000
44 0.9403 0.00000
45 0.9693 0.00000
46 1.0194 0.00000
47 1.1216 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4451 2.00000
2 -20.3971 2.00000
3 -20.1043 2.00000
4 -19.6218 2.00000
5 -13.4879 2.00000
6 -12.9857 2.00000
7 -12.7995 2.00000
8 -12.6874 2.00000
9 -12.1422 2.00000
10 -11.4160 2.00000
11 -11.2465 2.00000
12 -10.7069 2.00000
13 -9.4057 2.00000
14 -9.2713 2.00000
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16 -8.8909 2.00000
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19 -8.1484 2.00000
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31 -5.5018 2.01215
32 -5.2484 1.98779
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46 1.1480 0.00000
47 1.1725 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4450 2.00000
2 -20.3971 2.00000
3 -20.1043 2.00000
4 -19.6217 2.00000
5 -13.4878 2.00000
6 -12.9857 2.00000
7 -12.7994 2.00000
8 -12.6874 2.00000
9 -12.1421 2.00000
10 -11.4158 2.00000
11 -11.2464 2.00000
12 -10.7067 2.00000
13 -9.4056 2.00000
14 -9.2712 2.00000
15 -9.0528 2.00000
16 -8.8908 2.00000
17 -8.6693 2.00000
18 -8.4468 2.00000
19 -8.1482 2.00000
20 -8.0410 2.00000
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23 -7.4101 2.00000
24 -7.3185 2.00000
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27 -7.1460 2.00000
28 -6.9663 2.00000
29 -6.7985 2.00000
30 -5.7777 2.00001
31 -5.5017 2.01217
32 -5.2483 1.98739
33 -0.5807 -0.00000
34 -0.2077 -0.00000
35 0.0006 -0.00000
36 0.1031 -0.00000
37 0.2210 -0.00000
38 0.4090 0.00000
39 0.5052 0.00000
40 0.6177 0.00000
41 0.6742 0.00000
42 0.8256 0.00000
43 0.8534 0.00000
44 0.9461 0.00000
45 1.0100 0.00000
46 1.0235 0.00000
47 1.0781 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.004 -0.002
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.858 -0.004 -0.002 -12.955 -0.006 -0.002
-0.000 -0.000 -0.004 -9.781 -0.014 -0.006 -12.836 -0.021
0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.953
total augmentation occupancy for first ion, spin component: 1
7.528 -3.447 -0.022 0.016 0.002 0.005 -0.006 -0.002
-3.447 1.655 0.030 -0.009 0.000 -0.004 0.004 0.001
-0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.016 -0.009 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.002 0.000 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.001 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.69148 -224.56537 -237.41869 229.02837 -62.90944 13.27029
Hartree 2489.40065 485.57570 447.88337 130.58764 -50.11992 4.46436
E(xc) -230.19972 -230.92586 -230.83460 0.21414 -0.00716 0.11674
Local -5274.06494 -915.86017 -863.57147 -355.57094 114.52471 -12.51606
n-local 108.58094 106.82457 104.64067 1.32822 0.65903 0.25742
augment -20.33252 -20.08054 -20.94950 0.05533 0.17458 -0.26874
Kinetic 773.81345 790.17897 791.50895 -5.44652 -2.34036 -5.40488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6413680 -3.3834027 -3.2719850 0.1962394 -0.0185664 -0.0808655
in kB -1.9592314 -2.5096348 -2.4269908 0.1455603 -0.0137716 -0.0599819
external PRESSURE = -2.2986190 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
-----------------------------------------------------------------------------------------------
0.350E+02 0.214E+02 -.141E+02 -.349E+02 -.199E+02 0.141E+02 -.117E+00 -.147E+01 0.562E-01 0.113E-01 -.305E-02 -.271E-02
-.317E+02 -.110E+02 -.257E+02 0.306E+02 0.120E+02 0.245E+02 0.106E+01 -.958E+00 0.127E+01 -.102E-01 0.331E-02 0.256E-02
0.594E+02 0.355E+02 0.612E+02 -.525E+02 -.360E+02 -.549E+02 -.691E+01 0.554E+00 -.626E+01 -.719E-02 0.748E-02 0.510E-02
0.112E+02 -.917E+02 -.996E+02 -.118E+02 0.928E+02 0.102E+03 0.541E+00 -.111E+01 -.216E+01 0.734E-02 0.400E-03 -.398E-02
0.995E+02 -.652E+01 0.232E+02 -.102E+03 0.682E+01 -.233E+02 0.233E+01 -.292E+00 0.770E-01 -.138E-02 0.655E-04 -.148E-02
-.258E+02 0.135E+03 -.131E+02 0.263E+02 -.137E+03 0.133E+02 -.492E+00 0.205E+01 -.213E+00 0.260E-02 0.130E-04 -.433E-03
-.548E+02 0.239E+01 0.120E+03 0.548E+02 -.277E+01 -.122E+03 -.863E-02 0.379E+00 0.210E+01 -.307E-02 0.145E-02 -.137E-04
-.868E+02 -.598E+02 -.367E+02 0.887E+02 0.601E+02 0.371E+02 -.183E+01 -.311E+00 -.402E+00 -.129E-03 0.191E-02 0.126E-02
0.443E+02 0.495E+02 -.122E+03 -.448E+02 -.501E+02 0.125E+03 0.498E+00 0.649E+00 -.237E+01 -.183E-02 0.106E-02 -.517E-03
-.113E+03 -.960E+02 0.775E+02 0.148E+03 0.911E+02 -.642E+02 -.353E+02 0.491E+01 -.133E+02 0.210E-01 -.478E-02 -.331E-03
0.198E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.383E+00 0.374E-03 0.169E-03 -.769E-04
-.204E+02 -.687E+01 -.457E+02 0.223E+02 0.639E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 0.544E-03 -.871E-04 -.478E-03
0.183E+02 -.382E+02 0.413E+01 -.191E+02 0.412E+02 -.418E+01 0.799E+00 -.299E+01 0.431E-01 -.895E-04 0.108E-03 -.236E-03
0.186E+02 0.180E+02 -.268E+02 -.201E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 0.142E-04 -.825E-04 0.720E-04
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.163E+02 -.409E+02 0.805E+00 0.127E+01 0.266E+01 0.138E-03 0.143E-04 -.180E-03
-.174E+02 0.265E+02 0.281E+02 0.193E+02 -.270E+02 -.305E+02 -.190E+01 0.569E+00 0.233E+01 0.177E-03 0.352E-03 0.141E-03
0.209E+02 0.408E+02 0.225E+00 -.232E+02 -.428E+02 -.373E+00 0.234E+01 0.200E+01 0.151E+00 0.253E-03 -.105E-03 -.128E-03
-.155E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.387E+02 -.153E+01 0.433E+00 -.265E+01 0.255E-03 0.176E-03 -.195E-03
0.233E+02 -.354E+02 0.964E+02 -.260E+02 0.374E+02 -.104E+03 0.274E+01 -.201E+01 0.752E+01 0.277E-02 -.144E-02 0.435E-02
-.115E+02 -.334E+02 0.359E+02 0.123E+02 0.359E+02 -.375E+02 -.785E+00 -.250E+01 0.160E+01 -.413E-03 0.290E-03 0.296E-05
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.382E+02 -.322E+02 -.127E+01 0.246E+01 0.132E+01 -.179E-04 0.295E-04 -.255E-03
-.192E+02 -.145E+02 0.280E+02 0.206E+02 0.149E+02 -.306E+02 -.145E+01 -.494E+00 0.260E+01 -.521E-04 0.483E-03 -.195E-03
-.224E+02 0.180E+02 -.282E+02 0.241E+02 -.198E+02 0.300E+02 -.169E+01 0.188E+01 -.176E+01 0.319E-04 0.891E-04 0.144E-03
-.441E+01 -.404E+02 -.222E+02 0.415E+01 0.431E+02 0.236E+02 0.246E+00 -.267E+01 -.145E+01 -.181E-03 -.397E-04 0.201E-03
0.279E+02 -.149E+02 -.260E+02 -.305E+02 0.165E+02 0.265E+02 0.258E+01 -.158E+01 -.469E+00 -.119E-03 0.142E-03 -.171E-03
-.124E+02 0.369E+01 -.446E+02 0.141E+02 -.343E+01 0.471E+02 -.171E+01 -.260E+00 -.248E+01 -.756E-04 0.204E-03 0.374E-04
0.866E+01 0.443E+02 -.133E+02 -.938E+01 -.473E+02 0.130E+02 0.702E+00 0.296E+01 0.367E+00 -.346E-03 0.252E-03 0.104E-03
0.331E+02 0.702E+02 0.391E+02 -.359E+02 -.763E+02 -.419E+02 0.281E+01 0.611E+01 0.280E+01 -.142E-03 0.152E-02 0.631E-03
0.506E+02 -.477E+02 0.773E+00 -.556E+02 0.528E+02 0.275E+00 0.504E+01 -.511E+01 -.105E+01 0.948E-03 -.103E-02 -.729E-04
-----------------------------------------------------------------------------------------------
0.309E+02 -.393E+01 0.148E+02 0.142E-12 0.711E-13 -.919E-13 -.309E+02 0.392E+01 -.148E+02 0.225E-01 0.890E-02 0.314E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80000 5.86144 6.25648 0.063929 -0.005725 0.007792
11.67214 5.61287 6.56533 -0.042903 -0.009350 0.015417
9.41107 5.09139 4.95875 -0.035459 0.030753 0.015327
4.82617 7.24140 6.51539 -0.008580 -0.010777 0.000999
2.07522 5.98711 5.97454 -0.024553 0.004144 -0.005081
4.46044 4.23599 6.33359 0.005828 0.005954 0.003278
11.10190 5.38917 4.92836 -0.001962 0.005512 -0.003522
13.21746 6.33311 6.92145 0.008653 0.001230 0.016574
10.72085 4.98392 7.89455 0.005581 0.006887 -0.009946
5.92193 7.48593 5.28784 0.030431 0.001905 -0.032374
3.93637 8.42595 6.69045 0.009574 -0.003538 -0.000425
5.70371 7.00727 7.69333 0.008281 -0.004580 -0.002699
1.70415 7.43165 5.95386 0.007135 0.005437 -0.002194
1.33125 5.28655 7.05988 -0.000452 0.000962 -0.007419
1.69497 5.36258 4.67051 0.010689 -0.001357 -0.003356
5.38936 3.95979 5.19624 0.003834 -0.000806 -0.001010
3.31040 3.28591 6.25643 0.007381 -0.007417 0.001724
5.20165 4.02977 7.61301 0.011340 0.000427 -0.003902
5.57121 7.72093 4.41297 0.018533 -0.004639 0.015971
11.48865 6.61214 4.15996 -0.002721 0.001317 0.006517
11.71327 4.18561 4.28592 -0.016060 -0.006006 0.002327
13.93695 6.56394 5.62848 0.001156 -0.009646 0.005221
14.03367 5.42140 7.77440 -0.008293 0.012602 0.013844
13.09330 7.64365 7.63141 -0.012522 0.007142 -0.005219
9.46356 5.75535 8.12341 -0.012399 -0.008807 -0.009566
11.58114 5.12605 9.11267 -0.020966 -0.001479 0.004188
10.38184 3.54113 7.71389 -0.008638 -0.004107 -0.004365
9.01866 4.24357 4.56293 -0.006150 0.004334 -0.011556
8.70524 5.81007 5.10102 0.009312 -0.010373 -0.006545
-----------------------------------------------------------------------------------
total drift: -0.008915 -0.000069 0.022520
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5047254093 eV
energy without entropy= -134.5199731733 energy(sigma->0) = -134.50980800
d Force = 0.1143562E-02[ 0.112E-02, 0.117E-02] d Energy = 0.1167691E-02-0.241E-04
d Force =-0.1749281E+00[-0.176E+00,-0.174E+00] d Ewald =-0.1749280E+00-0.871E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.775E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.4168
eigenvalue spectrum of G is 16.4832 11.8525 11.8525 6.3612 3.9335 3.9335 2.3716 2.3716 1.4666 1.4666
0.5675 0.5675 1.1161 1.1161 0.7918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3793741E-03 (-0.3567528E-02)
number of electron 64.0000029 magnetization
augmentation part 0.4917168 magnetization
free energy = -0.134505104420E+03 energy without entropy= -0.134520338738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.6484028E-04 (-0.8000068E-04)
number of electron 64.0000029 magnetization
augmentation part 0.4919624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
0.9152
free energy = -0.134505169261E+03 energy without entropy= -0.134520378372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.5844992E-05 (-0.1225781E-05)
number of electron 64.0000029 magnetization
augmentation part 0.4919624 magnetization
free energy = -0.134505163416E+03 energy without entropy= -0.134520388751E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3356 2 -71.9444 3 -72.2308 4 -93.2307 5 -92.8968
6 -93.0097 7 -92.7657 8 -92.6879 9 -92.6338 10 -80.0798
11 -40.0992 12 -40.0518 13 -40.1481 14 -39.9981 15 -40.0127
16 -40.1329 17 -40.2621 18 -40.1579 19 -44.4156 20 -39.6752
21 -39.7040 22 -39.9842 23 -39.8232 24 -39.8182 25 -39.7515
26 -39.8013 27 -39.7971 28 -42.9398 29 -42.8431
E-fermi : -5.0855 XC(G=0): -1.8721 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4482 2.00000
2 -20.3979 2.00000
3 -20.1039 2.00000
4 -19.6216 2.00000
5 -13.4891 2.00000
6 -12.9855 2.00000
7 -12.7997 2.00000
8 -12.6869 2.00000
9 -12.1430 2.00000
10 -11.4170 2.00000
11 -11.2465 2.00000
12 -10.7077 2.00000
13 -9.4056 2.00000
14 -9.2711 2.00000
15 -9.0531 2.00000
16 -8.8911 2.00000
17 -8.6705 2.00000
18 -8.4466 2.00000
19 -8.1494 2.00000
20 -8.0408 2.00000
21 -7.7987 2.00000
22 -7.6390 2.00000
23 -7.4103 2.00000
24 -7.3192 2.00000
25 -7.2701 2.00000
26 -7.2160 2.00000
27 -7.1472 2.00000
28 -6.9660 2.00000
29 -6.7998 2.00000
30 -5.7782 2.00001
31 -5.5029 2.01195
32 -5.2489 1.98843
33 -0.5701 -0.00000
34 -0.2957 -0.00000
35 -0.0469 -0.00000
36 0.0477 -0.00000
37 0.1392 -0.00000
38 0.4359 0.00000
39 0.5123 0.00000
40 0.6574 0.00000
41 0.7172 0.00000
42 0.8038 0.00000
43 0.8665 0.00000
44 0.9363 0.00000
45 1.0576 0.00000
46 1.1421 0.00000
47 1.2006 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4480 2.00000
2 -20.3979 2.00000
3 -20.1039 2.00000
4 -19.6216 2.00000
5 -13.4891 2.00000
6 -12.9855 2.00000
7 -12.7997 2.00000
8 -12.6869 2.00000
9 -12.1429 2.00000
10 -11.4168 2.00000
11 -11.2463 2.00000
12 -10.7076 2.00000
13 -9.4055 2.00000
14 -9.2710 2.00000
15 -9.0530 2.00000
16 -8.8910 2.00000
17 -8.6703 2.00000
18 -8.4466 2.00000
19 -8.1493 2.00000
20 -8.0407 2.00000
21 -7.7988 2.00000
22 -7.6391 2.00000
23 -7.4101 2.00000
24 -7.3191 2.00000
25 -7.2701 2.00000
26 -7.2159 2.00000
27 -7.1470 2.00000
28 -6.9658 2.00000
29 -6.7999 2.00000
30 -5.7781 2.00001
31 -5.5026 2.01202
32 -5.2487 1.98805
33 -0.5744 -0.00000
34 -0.2145 -0.00000
35 -0.0416 -0.00000
36 0.0784 -0.00000
37 0.1293 -0.00000
38 0.4528 0.00000
39 0.4867 0.00000
40 0.6616 0.00000
41 0.7417 0.00000
42 0.8021 0.00000
43 0.8926 0.00000
44 0.9401 0.00000
45 0.9691 0.00000
46 1.0195 0.00000
47 1.1214 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4481 2.00000
2 -20.3979 2.00000
3 -20.1039 2.00000
4 -19.6216 2.00000
5 -13.4890 2.00000
6 -12.9854 2.00000
7 -12.7996 2.00000
8 -12.6869 2.00000
9 -12.1429 2.00000
10 -11.4169 2.00000
11 -11.2464 2.00000
12 -10.7076 2.00000
13 -9.4055 2.00000
14 -9.2710 2.00000
15 -9.0530 2.00000
16 -8.8909 2.00000
17 -8.6704 2.00000
18 -8.4466 2.00000
19 -8.1494 2.00000
20 -8.0407 2.00000
21 -7.7986 2.00000
22 -7.6390 2.00000
23 -7.4102 2.00000
24 -7.3192 2.00000
25 -7.2702 2.00000
26 -7.2161 2.00000
27 -7.1472 2.00000
28 -6.9660 2.00000
29 -6.7998 2.00000
30 -5.7778 2.00001
31 -5.5024 2.01206
32 -5.2487 1.98788
33 -0.5775 -0.00000
34 -0.2759 -0.00000
35 0.0037 -0.00000
36 0.0940 -0.00000
37 0.1642 -0.00000
38 0.3618 0.00000
39 0.5441 0.00000
40 0.6001 0.00000
41 0.6922 0.00000
42 0.7558 0.00000
43 0.8837 0.00000
44 0.9848 0.00000
45 1.0303 0.00000
46 1.1479 0.00000
47 1.1723 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4480 2.00000
2 -20.3979 2.00000
3 -20.1039 2.00000
4 -19.6215 2.00000
5 -13.4890 2.00000
6 -12.9854 2.00000
7 -12.7995 2.00000
8 -12.6869 2.00000
9 -12.1429 2.00000
10 -11.4166 2.00000
11 -11.2463 2.00000
12 -10.7074 2.00000
13 -9.4054 2.00000
14 -9.2709 2.00000
15 -9.0530 2.00000
16 -8.8909 2.00000
17 -8.6703 2.00000
18 -8.4465 2.00000
19 -8.1492 2.00000
20 -8.0406 2.00000
21 -7.7988 2.00000
22 -7.6390 2.00000
23 -7.4100 2.00000
24 -7.3190 2.00000
25 -7.2701 2.00000
26 -7.2161 2.00000
27 -7.1471 2.00000
28 -6.9659 2.00000
29 -6.7998 2.00000
30 -5.7778 2.00001
31 -5.5023 2.01208
32 -5.2485 1.98748
33 -0.5808 -0.00000
34 -0.2078 -0.00000
35 0.0005 -0.00000
36 0.1033 -0.00000
37 0.2210 -0.00000
38 0.4091 0.00000
39 0.5051 0.00000
40 0.6176 0.00000
41 0.6739 0.00000
42 0.8260 0.00000
43 0.8531 0.00000
44 0.9458 0.00000
45 1.0098 0.00000
46 1.0237 0.00000
47 1.0776 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.781 -0.014 -0.006 -12.835 -0.021
0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.527 -3.447 -0.022 0.017 0.004 0.005 -0.006 -0.002
-3.447 1.655 0.031 -0.010 -0.001 -0.004 0.004 0.001
-0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.007
0.017 -0.010 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.004 -0.001 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.001 -0.007 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.52671 -224.50393 -237.27341 228.83324 -62.88562 13.40901
Hartree 2489.30800 485.68153 447.99386 130.41854 -50.14584 4.53919
E(xc) -230.19742 -230.92423 -230.83184 0.21427 -0.00687 0.11693
Local -5273.78758 -916.02462 -863.79379 -355.20757 114.54368 -12.71239
n-local 108.56796 106.82016 104.63117 1.32964 0.66208 0.25638
augment -20.32896 -20.07621 -20.94632 0.05531 0.17405 -0.26898
Kinetic 773.83196 790.21175 791.51503 -5.44337 -2.35961 -5.41363
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6100323 -3.3462593 -3.2360049 0.2000611 -0.0181317 -0.0734985
in kB -1.9359882 -2.4820837 -2.4003027 0.1483950 -0.0134492 -0.0545174
external PRESSURE = -2.2727915 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
-----------------------------------------------------------------------------------------------
0.351E+02 0.214E+02 -.141E+02 -.349E+02 -.199E+02 0.140E+02 -.113E+00 -.147E+01 0.632E-01 -.220E-01 0.159E-02 0.887E-02
-.318E+02 -.111E+02 -.257E+02 0.306E+02 0.120E+02 0.245E+02 0.106E+01 -.967E+00 0.127E+01 0.210E-01 -.552E-02 -.348E-02
0.593E+02 0.355E+02 0.612E+02 -.524E+02 -.361E+02 -.549E+02 -.691E+01 0.569E+00 -.627E+01 0.176E-01 -.918E-02 -.457E-02
0.112E+02 -.917E+02 -.996E+02 -.118E+02 0.928E+02 0.102E+03 0.552E+00 -.111E+01 -.217E+01 -.655E-02 0.116E-02 0.274E-02
0.996E+02 -.653E+01 0.232E+02 -.102E+03 0.682E+01 -.233E+02 0.233E+01 -.295E+00 0.791E-01 -.213E-02 -.110E-03 0.293E-02
-.258E+02 0.135E+03 -.131E+02 0.263E+02 -.137E+03 0.133E+02 -.494E+00 0.205E+01 -.214E+00 -.543E-02 0.727E-03 0.112E-02
-.548E+02 0.242E+01 0.120E+03 0.548E+02 -.279E+01 -.122E+03 -.137E-01 0.379E+00 0.210E+01 0.551E-02 -.825E-03 -.138E-02
-.869E+02 -.597E+02 -.367E+02 0.887E+02 0.601E+02 0.371E+02 -.183E+01 -.311E+00 -.403E+00 0.422E-02 -.237E-02 -.318E-02
0.443E+02 0.495E+02 -.122E+03 -.448E+02 -.501E+02 0.125E+03 0.491E+00 0.648E+00 -.237E+01 0.476E-02 -.297E-03 0.117E-02
-.113E+03 -.960E+02 0.775E+02 0.148E+03 0.911E+02 -.642E+02 -.352E+02 0.490E+01 -.133E+02 -.332E-01 0.200E-02 0.589E-02
0.198E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.383E+00 -.171E-02 -.125E-03 0.582E-03
-.204E+02 -.688E+01 -.457E+02 0.223E+02 0.639E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 -.212E-02 0.376E-03 0.866E-03
0.184E+02 -.382E+02 0.412E+01 -.191E+02 0.412E+02 -.417E+01 0.799E+00 -.299E+01 0.427E-01 -.139E-02 -.552E-03 0.591E-03
0.186E+02 0.180E+02 -.268E+02 -.201E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.225E+01 -.126E-02 0.625E-03 -.163E-04
0.163E+02 0.150E+02 0.383E+02 -.170E+02 -.163E+02 -.409E+02 0.805E+00 0.127E+01 0.266E+01 -.162E-02 0.106E-03 0.112E-02
-.174E+02 0.265E+02 0.281E+02 0.193E+02 -.271E+02 -.305E+02 -.190E+01 0.570E+00 0.233E+01 -.131E-02 0.763E-03 -.205E-03
0.209E+02 0.408E+02 0.213E+00 -.232E+02 -.428E+02 -.361E+00 0.234E+01 0.200E+01 0.150E+00 -.121E-02 0.537E-03 -.380E-04
-.155E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.387E+02 -.153E+01 0.432E+00 -.265E+01 -.187E-02 0.116E-03 0.663E-03
0.233E+02 -.353E+02 0.964E+02 -.260E+02 0.374E+02 -.104E+03 0.274E+01 -.201E+01 0.753E+01 -.299E-02 0.698E-03 -.151E-02
-.115E+02 -.334E+02 0.359E+02 0.123E+02 0.359E+02 -.375E+02 -.786E+00 -.250E+01 0.160E+01 0.133E-02 -.316E-04 0.630E-05
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.382E+02 -.322E+02 -.127E+01 0.246E+01 0.132E+01 0.179E-02 0.471E-03 -.421E-03
-.192E+02 -.144E+02 0.280E+02 0.207E+02 0.149E+02 -.306E+02 -.145E+01 -.491E+00 0.260E+01 0.473E-03 0.488E-03 -.549E-03
-.224E+02 0.179E+02 -.282E+02 0.241E+02 -.198E+02 0.300E+02 -.169E+01 0.188E+01 -.176E+01 0.237E-02 -.448E-03 -.268E-02
-.441E+01 -.404E+02 -.221E+02 0.415E+01 0.431E+02 0.236E+02 0.246E+00 -.267E+01 -.144E+01 0.210E-02 -.979E-03 -.177E-04
0.279E+02 -.149E+02 -.260E+02 -.305E+02 0.165E+02 0.265E+02 0.259E+01 -.158E+01 -.469E+00 0.162E-02 0.998E-03 0.536E-03
-.124E+02 0.369E+01 -.446E+02 0.141E+02 -.343E+01 0.471E+02 -.171E+01 -.260E+00 -.248E+01 0.153E-02 -.195E-03 0.174E-04
0.864E+01 0.444E+02 -.133E+02 -.935E+01 -.473E+02 0.130E+02 0.700E+00 0.296E+01 0.368E+00 0.129E-02 0.690E-04 0.385E-03
0.331E+02 0.701E+02 0.391E+02 -.359E+02 -.762E+02 -.420E+02 0.280E+01 0.610E+01 0.280E+01 0.181E-02 -.178E-02 -.748E-03
0.506E+02 -.477E+02 0.769E+00 -.556E+02 0.528E+02 0.280E+00 0.504E+01 -.511E+01 -.105E+01 0.222E-03 0.771E-03 -.355E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.390E+01 0.148E+02 -.284E-13 -.426E-13 -.322E-13 -.309E+02 0.391E+01 -.148E+02 -.172E-01 -.109E-01 0.834E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80108 5.86135 6.25607 0.070056 -0.007608 0.007552
11.67114 5.61318 6.56550 -0.046756 -0.010138 0.017943
9.41017 5.09187 4.95888 -0.038256 0.033176 0.016397
4.82721 7.24125 6.51511 -0.006308 -0.011255 0.000853
2.07624 5.98712 5.97425 -0.026931 0.002145 -0.005719
4.46134 4.23578 6.33347 0.003477 0.006956 0.003119
11.10115 5.38935 4.92853 -0.002714 0.005492 -0.005210
13.21644 6.33328 6.92213 0.009294 0.001743 0.015749
10.71973 4.98380 7.89454 0.003848 0.006157 -0.011295
5.92309 7.48589 5.28755 0.033832 0.000757 -0.030524
3.93746 8.42575 6.69024 0.009758 -0.002682 -0.000934
5.70489 7.00711 7.69306 0.007989 -0.004747 -0.003958
1.70530 7.43165 5.95373 0.007075 0.005788 -0.002603
1.33213 5.28642 7.05944 -0.000272 0.001129 -0.007462
1.69608 5.36267 4.67012 0.010821 -0.001053 -0.003124
5.39004 3.95904 5.19608 0.004260 -0.000741 -0.001214
3.31114 3.28585 6.25667 0.007902 -0.007390 0.001858
5.20275 4.02977 7.61279 0.011853 0.000500 -0.003766
5.57236 7.72070 4.41275 0.018957 -0.004649 0.016089
11.48824 6.61196 4.15985 -0.002629 0.002363 0.006382
11.71210 4.18549 4.28627 -0.016147 -0.006280 0.002327
13.93701 6.56294 5.62953 0.000465 -0.009363 0.005642
14.03183 5.42204 7.77641 -0.008406 0.012698 0.014079
13.09196 7.64443 7.63100 -0.012725 0.006747 -0.005354
9.46217 5.75472 8.12335 -0.013451 -0.008509 -0.009848
11.57991 5.12623 9.11264 -0.021309 -0.001650 0.005052
10.38136 3.54083 7.71368 -0.009123 -0.003147 -0.004302
9.01770 4.24445 4.56219 -0.005714 0.006071 -0.010440
8.70449 5.81068 5.10122 0.011153 -0.012509 -0.007286
-----------------------------------------------------------------------------------
total drift: -0.006989 0.000913 0.023597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5051634157 eV
energy without entropy= -134.5203887507 energy(sigma->0) = -134.51023853
d Force = 0.4398939E-03[ 0.449E-03, 0.430E-03] d Energy = 0.4380064E-03 0.189E-05
d Force =-0.4195231E-01[-0.421E-01,-0.418E-01] d Ewald =-0.4195235E-01 0.389E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.875E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.2945
eigenvalue spectrum of G is 29.8341 10.8585 10.8585 5.6295 5.5500 5.5500 1.8969 1.8969 1.2582 1.2582
1.3891 1.3891 1.0959 0.7883 0.1649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2382779E-03 (-0.2590615E-02)
number of electron 64.0000027 magnetization
augmentation part 0.4918823 magnetization
free energy = -0.134504930983E+03 energy without entropy= -0.134520215934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.4415459E-04 (-0.5455287E-04)
number of electron 64.0000027 magnetization
augmentation part 0.4917609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8240
0.8240
free energy = -0.134504975137E+03 energy without entropy= -0.134520285762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5216436E-05 (-0.9570739E-06)
number of electron 64.0000027 magnetization
augmentation part 0.4917609 magnetization
free energy = -0.134504969921E+03 energy without entropy= -0.134520275964E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3365 2 -71.9455 3 -72.2278 4 -93.2308 5 -92.8977
6 -93.0095 7 -92.7658 8 -92.6889 9 -92.6332 10 -80.0778
11 -40.1025 12 -40.0504 13 -40.1498 14 -40.0011 15 -40.0128
16 -40.1309 17 -40.2629 18 -40.1573 19 -44.4166 20 -39.6763
21 -39.7056 22 -39.9873 23 -39.8253 24 -39.8175 25 -39.7472
26 -39.8042 27 -39.7953 28 -42.9382 29 -42.8383
E-fermi : -5.0858 XC(G=0): -1.8738 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4476 2.00000
2 -20.3965 2.00000
3 -20.1046 2.00000
4 -19.6219 2.00000
5 -13.4891 2.00000
6 -12.9863 2.00000
7 -12.7993 2.00000
8 -12.6876 2.00000
9 -12.1427 2.00000
10 -11.4155 2.00000
11 -11.2457 2.00000
12 -10.7080 2.00000
13 -9.4049 2.00000
14 -9.2720 2.00000
15 -9.0532 2.00000
16 -8.8916 2.00000
17 -8.6703 2.00000
18 -8.4468 2.00000
19 -8.1487 2.00000
20 -8.0409 2.00000
21 -7.7986 2.00000
22 -7.6392 2.00000
23 -7.4107 2.00000
24 -7.3185 2.00000
25 -7.2700 2.00000
26 -7.2162 2.00000
27 -7.1466 2.00000
28 -6.9669 2.00000
29 -6.8004 2.00000
30 -5.7786 2.00001
31 -5.5017 2.01227
32 -5.2490 1.98811
33 -0.5701 -0.00000
34 -0.2957 -0.00000
35 -0.0472 -0.00000
36 0.0464 -0.00000
37 0.1385 -0.00000
38 0.4360 0.00000
39 0.5114 0.00000
40 0.6568 0.00000
41 0.7167 0.00000
42 0.8034 0.00000
43 0.8662 0.00000
44 0.9368 0.00000
45 1.0568 0.00000
46 1.1420 0.00000
47 1.2002 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4474 2.00000
2 -20.3964 2.00000
3 -20.1046 2.00000
4 -19.6219 2.00000
5 -13.4890 2.00000
6 -12.9863 2.00000
7 -12.7993 2.00000
8 -12.6875 2.00000
9 -12.1426 2.00000
10 -11.4153 2.00000
11 -11.2455 2.00000
12 -10.7079 2.00000
13 -9.4048 2.00000
14 -9.2719 2.00000
15 -9.0531 2.00000
16 -8.8915 2.00000
17 -8.6702 2.00000
18 -8.4467 2.00000
19 -8.1486 2.00000
20 -8.0409 2.00000
21 -7.7987 2.00000
22 -7.6393 2.00000
23 -7.4105 2.00000
24 -7.3184 2.00000
25 -7.2700 2.00000
26 -7.2161 2.00000
27 -7.1464 2.00000
28 -6.9667 2.00000
29 -6.8004 2.00000
30 -5.7784 2.00001
31 -5.5014 2.01233
32 -5.2489 1.98773
33 -0.5744 -0.00000
34 -0.2146 -0.00000
35 -0.0418 -0.00000
36 0.0781 -0.00000
37 0.1281 -0.00000
38 0.4520 0.00000
39 0.4868 0.00000
40 0.6609 0.00000
41 0.7408 0.00000
42 0.8008 0.00000
43 0.8923 0.00000
44 0.9390 0.00000
45 0.9684 0.00000
46 1.0194 0.00000
47 1.1204 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4475 2.00000
2 -20.3964 2.00000
3 -20.1046 2.00000
4 -19.6219 2.00000
5 -13.4890 2.00000
6 -12.9863 2.00000
7 -12.7992 2.00000
8 -12.6875 2.00000
9 -12.1426 2.00000
10 -11.4154 2.00000
11 -11.2455 2.00000
12 -10.7079 2.00000
13 -9.4048 2.00000
14 -9.2720 2.00000
15 -9.0531 2.00000
16 -8.8915 2.00000
17 -8.6702 2.00000
18 -8.4467 2.00000
19 -8.1487 2.00000
20 -8.0409 2.00000
21 -7.7985 2.00000
22 -7.6393 2.00000
23 -7.4106 2.00000
24 -7.3185 2.00000
25 -7.2701 2.00000
26 -7.2163 2.00000
27 -7.1465 2.00000
28 -6.9668 2.00000
29 -6.8003 2.00000
30 -5.7782 2.00001
31 -5.5011 2.01238
32 -5.2488 1.98756
33 -0.5775 -0.00000
34 -0.2761 -0.00000
35 0.0034 -0.00000
36 0.0932 -0.00000
37 0.1632 -0.00000
38 0.3630 0.00000
39 0.5426 0.00000
40 0.5993 0.00000
41 0.6917 0.00000
42 0.7550 0.00000
43 0.8830 0.00000
44 0.9833 0.00000
45 1.0298 0.00000
46 1.1478 0.00000
47 1.1724 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4474 2.00000
2 -20.3964 2.00000
3 -20.1046 2.00000
4 -19.6218 2.00000
5 -13.4889 2.00000
6 -12.9863 2.00000
7 -12.7991 2.00000
8 -12.6875 2.00000
9 -12.1426 2.00000
10 -11.4151 2.00000
11 -11.2454 2.00000
12 -10.7077 2.00000
13 -9.4047 2.00000
14 -9.2718 2.00000
15 -9.0531 2.00000
16 -8.8914 2.00000
17 -8.6701 2.00000
18 -8.4467 2.00000
19 -8.1485 2.00000
20 -8.0408 2.00000
21 -7.7987 2.00000
22 -7.6393 2.00000
23 -7.4104 2.00000
24 -7.3184 2.00000
25 -7.2700 2.00000
26 -7.2163 2.00000
27 -7.1464 2.00000
28 -6.9668 2.00000
29 -6.8003 2.00000
30 -5.7782 2.00001
31 -5.5010 2.01240
32 -5.2486 1.98716
33 -0.5808 -0.00000
34 -0.2080 -0.00000
35 0.0001 -0.00000
36 0.1030 -0.00000
37 0.2204 -0.00000
38 0.4104 0.00000
39 0.5042 0.00000
40 0.6161 0.00000
41 0.6730 0.00000
42 0.8269 0.00000
43 0.8523 0.00000
44 0.9440 0.00000
45 1.0090 0.00000
46 1.0227 0.00000
47 1.0764 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.004 -0.002
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.858 -0.004 -0.002 -12.955 -0.006 -0.002
-0.000 -0.000 -0.004 -9.781 -0.014 -0.006 -12.835 -0.021
0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.953
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.022 0.013 0.005 0.005 -0.006 -0.002
-3.446 1.655 0.031 -0.007 -0.002 -0.004 0.004 0.002
-0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.013 -0.007 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.005 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.68230 -224.57802 -237.35668 228.80891 -62.98131 13.30859
Hartree 2489.46727 485.56766 447.89957 130.46316 -50.18674 4.45499
E(xc) -230.19843 -230.92416 -230.83283 0.21399 -0.00757 0.11657
Local -5274.13555 -915.82589 -863.62584 -355.24501 114.65112 -12.52682
n-local 108.57843 106.81962 104.63145 1.32377 0.66579 0.26201
augment -20.33084 -20.07876 -20.94786 0.05633 0.17491 -0.26922
Kinetic 773.82025 790.18788 791.51521 -5.42718 -2.33958 -5.41674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6472800 -3.3623861 -3.2476944 0.1939666 -0.0233816 -0.0706183
in kB -1.9636166 -2.4940457 -2.4089733 0.1438745 -0.0173433 -0.0523810
external PRESSURE = -2.2888786 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
-----------------------------------------------------------------------------------------------
0.351E+02 0.214E+02 -.142E+02 -.349E+02 -.199E+02 0.142E+02 -.113E+00 -.146E+01 0.318E-01 0.184E-01 0.284E-02 -.223E-01
-.318E+02 -.110E+02 -.257E+02 0.307E+02 0.119E+02 0.245E+02 0.106E+01 -.943E+00 0.127E+01 -.184E-01 0.167E-01 0.155E-02
0.594E+02 0.355E+02 0.611E+02 -.525E+02 -.361E+02 -.547E+02 -.690E+01 0.573E+00 -.631E+01 -.123E-01 0.113E-01 -.110E-01
0.112E+02 -.917E+02 -.995E+02 -.117E+02 0.928E+02 0.102E+03 0.551E+00 -.111E+01 -.218E+01 0.444E-02 0.225E-03 -.308E-02
0.995E+02 -.655E+01 0.232E+02 -.102E+03 0.684E+01 -.233E+02 0.234E+01 -.287E+00 0.783E-01 0.368E-02 0.980E-03 -.390E-02
-.258E+02 0.135E+03 -.131E+02 0.263E+02 -.137E+03 0.133E+02 -.499E+00 0.205E+01 -.216E+00 0.262E-02 0.695E-03 -.219E-02
-.548E+02 0.235E+01 0.120E+03 0.548E+02 -.273E+01 -.122E+03 -.978E-02 0.385E+00 0.209E+01 -.261E-02 0.373E-02 -.121E-02
-.868E+02 -.598E+02 -.367E+02 0.886E+02 0.601E+02 0.371E+02 -.184E+01 -.316E+00 -.400E+00 -.493E-02 0.273E-02 0.303E-02
0.443E+02 0.495E+02 -.122E+03 -.448E+02 -.501E+02 0.125E+03 0.499E+00 0.647E+00 -.237E+01 -.110E-02 0.254E-02 0.748E-03
-.113E+03 -.960E+02 0.775E+02 0.148E+03 0.910E+02 -.643E+02 -.353E+02 0.493E+01 -.133E+02 0.281E-01 0.857E-02 0.123E-01
0.198E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.383E+00 0.115E-02 0.309E-04 -.356E-03
-.204E+02 -.688E+01 -.457E+02 0.223E+02 0.639E+01 0.482E+02 -.187E+01 0.481E+00 -.252E+01 0.121E-02 0.181E-03 -.454E-03
0.183E+02 -.382E+02 0.413E+01 -.191E+02 0.412E+02 -.417E+01 0.799E+00 -.299E+01 0.430E-01 0.151E-02 0.248E-03 -.791E-03
0.186E+02 0.180E+02 -.268E+02 -.201E+02 -.194E+02 0.290E+02 0.156E+01 0.146E+01 -.225E+01 0.215E-02 -.889E-03 0.346E-03
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.163E+02 -.409E+02 0.804E+00 0.127E+01 0.266E+01 0.136E-02 0.292E-03 -.113E-02
-.174E+02 0.265E+02 0.281E+02 0.193E+02 -.270E+02 -.305E+02 -.190E+01 0.569E+00 0.233E+01 0.480E-03 -.389E-03 -.125E-03
0.209E+02 0.408E+02 0.226E+00 -.232E+02 -.428E+02 -.373E+00 0.234E+01 0.200E+01 0.151E+00 0.341E-03 0.824E-04 -.159E-04
-.155E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.387E+02 -.153E+01 0.433E+00 -.265E+01 0.795E-03 0.223E-04 -.123E-03
0.233E+02 -.354E+02 0.964E+02 -.260E+02 0.374E+02 -.104E+03 0.274E+01 -.201E+01 0.753E+01 0.191E-02 -.310E-05 0.149E-02
-.115E+02 -.334E+02 0.359E+02 0.123E+02 0.359E+02 -.375E+02 -.785E+00 -.250E+01 0.160E+01 -.102E-02 -.177E-03 -.270E-03
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.382E+02 -.322E+02 -.127E+01 0.246E+01 0.132E+01 -.518E-03 0.237E-03 -.361E-03
-.192E+02 -.144E+02 0.280E+02 0.206E+02 0.149E+02 -.306E+02 -.145E+01 -.492E+00 0.260E+01 -.743E-03 0.159E-03 0.418E-05
-.224E+02 0.179E+02 -.282E+02 0.241E+02 -.198E+02 0.300E+02 -.169E+01 0.188E+01 -.176E+01 -.311E-02 -.254E-03 0.220E-02
-.440E+01 -.404E+02 -.222E+02 0.414E+01 0.431E+02 0.236E+02 0.247E+00 -.267E+01 -.144E+01 -.149E-02 0.471E-03 0.766E-04
0.279E+02 -.149E+02 -.260E+02 -.305E+02 0.165E+02 0.265E+02 0.259E+01 -.158E+01 -.468E+00 -.738E-03 0.132E-03 0.476E-03
-.124E+02 0.368E+01 -.446E+02 0.141E+02 -.343E+01 0.471E+02 -.171E+01 -.260E+00 -.248E+01 -.156E-03 0.475E-03 -.203E-03
0.866E+01 0.444E+02 -.133E+02 -.937E+01 -.473E+02 0.130E+02 0.702E+00 0.296E+01 0.368E+00 -.306E-03 -.406E-04 0.495E-03
0.331E+02 0.701E+02 0.392E+02 -.359E+02 -.762E+02 -.420E+02 0.280E+01 0.610E+01 0.280E+01 -.144E-02 0.178E-02 -.891E-03
0.506E+02 -.477E+02 0.830E+00 -.556E+02 0.528E+02 0.213E+00 0.504E+01 -.511E+01 -.105E+01 -.201E-04 -.669E-04 -.110E-02
-----------------------------------------------------------------------------------------------
0.309E+02 -.403E+01 0.149E+02 0.711E-13 -.497E-13 -.136E-12 -.309E+02 0.398E+01 -.149E+02 0.193E-01 0.526E-01 -.269E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80032 5.86127 6.25705 0.062891 -0.004616 0.006492
11.67196 5.61253 6.56550 -0.038416 -0.007392 0.017884
9.41069 5.09156 4.95941 -0.031090 0.031150 0.015669
4.82654 7.24131 6.51517 -0.002462 -0.012148 -0.000383
2.07559 5.98728 5.97460 -0.026607 0.002311 -0.006545
4.46098 4.23592 6.33360 0.002797 0.003889 0.003142
11.10167 5.38934 4.92857 -0.008396 0.003712 -0.005070
13.21714 6.33318 6.92185 0.009414 0.001381 0.014149
10.72044 4.98378 7.89458 -0.001558 0.004614 -0.013105
5.92226 7.48557 5.28727 0.032872 0.000136 -0.023783
3.93692 8.42584 6.69027 0.008377 -0.001816 -0.000573
5.70429 7.00710 7.69302 0.007933 -0.003944 -0.003648
1.70449 7.43187 5.95396 0.007716 0.004468 -0.002615
1.33067 5.28683 7.05936 0.000795 0.001054 -0.006320
1.69555 5.36242 4.67059 0.010945 0.000097 -0.002766
5.38971 3.95961 5.19618 0.003990 0.000150 -0.001665
3.31106 3.28558 6.25644 0.007915 -0.006458 0.002221
5.20244 4.02975 7.61275 0.011821 -0.000007 -0.002343
5.57164 7.72106 4.41266 0.016795 -0.003589 0.011346
11.48848 6.61226 4.16012 -0.002207 0.001333 0.006705
11.71227 4.18541 4.28621 -0.014551 -0.005982 0.001606
13.93708 6.56337 5.62898 0.000131 -0.008788 0.005328
14.03405 5.42229 7.77508 -0.010157 0.011966 0.014046
13.09254 7.64404 7.63123 -0.012437 0.006395 -0.005600
9.46280 5.75488 8.12296 -0.011310 -0.008644 -0.009539
11.58006 5.12610 9.11291 -0.018711 -0.001514 0.006324
10.38135 3.54096 7.71351 -0.007692 -0.002734 -0.003265
9.01863 4.24411 4.56243 -0.007300 0.004704 -0.011789
8.70488 5.81041 5.10080 0.008500 -0.009732 -0.005901
-----------------------------------------------------------------------------------
total drift: -0.004823 0.001096 0.021150
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5049699209 eV
energy without entropy= -134.5202759645 energy(sigma->0) = -134.51007194
d Force =-0.1983057E-03[-0.199E-03,-0.197E-03] d Energy =-0.1934948E-03-0.481E-05
d Force = 0.1759837E-02[ 0.187E-02, 0.165E-02] d Ewald = 0.1759871E-02-0.340E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.705E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.7943
eigenvalue spectrum of G is 41.6019 9.5888 9.5888 5.8317 4.8373 4.8373 1.7622 1.7622 1.6052 1.6052
1.0357 1.0357 0.3783 0.3783 1.0662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2705980E-02 (-0.6416692E-01)
number of electron 64.0000021 magnetization
augmentation part 0.4922009 magnetization
free energy = -0.134502269158E+03 energy without entropy= -0.134517568433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1031870E-02 (-0.1319949E-02)
number of electron 64.0000021 magnetization
augmentation part 0.4918104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9418
0.9418
free energy = -0.134503301027E+03 energy without entropy= -0.134518678710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.9714123E-04 (-0.2488137E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4916686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
1.0324 2.2373
free energy = -0.134503203886E+03 energy without entropy= -0.134518537729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) : 0.3028652E-04 (-0.3702280E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4920625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
2.2701 1.0093 0.8176
free energy = -0.134503173599E+03 energy without entropy= -0.134518370481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3470981E-05 (-0.9154706E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4920625 magnetization
free energy = -0.134503177070E+03 energy without entropy= -0.134518382625E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3331 2 -71.9434 3 -72.2332 4 -93.2295 5 -92.8966
6 -93.0087 7 -92.7667 8 -92.6883 9 -92.6312 10 -80.0832
11 -40.0994 12 -40.0513 13 -40.1499 14 -39.9982 15 -40.0153
16 -40.1310 17 -40.2608 18 -40.1581 19 -44.4127 20 -39.6777
21 -39.7050 22 -39.9864 23 -39.8249 24 -39.8204 25 -39.7463
26 -39.8005 27 -39.7934 28 -42.9399 29 -42.8421
E-fermi : -5.0859 XC(G=0): -1.8784 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4484 2.00000
2 -20.3997 2.00000
3 -20.1025 2.00000
4 -19.6230 2.00000
5 -13.4895 2.00000
6 -12.9865 2.00000
7 -12.7991 2.00000
8 -12.6887 2.00000
9 -12.1427 2.00000
10 -11.4170 2.00000
11 -11.2473 2.00000
12 -10.7075 2.00000
13 -9.4067 2.00000
14 -9.2727 2.00000
15 -9.0537 2.00000
16 -8.8912 2.00000
17 -8.6706 2.00000
18 -8.4476 2.00000
19 -8.1489 2.00000
20 -8.0425 2.00000
21 -7.7980 2.00000
22 -7.6406 2.00000
23 -7.4110 2.00000
24 -7.3175 2.00000
25 -7.2699 2.00000
26 -7.2150 2.00000
27 -7.1432 2.00000
28 -6.9663 2.00000
29 -6.8015 2.00000
30 -5.7767 2.00001
31 -5.5037 2.01187
32 -5.2493 1.98851
33 -0.5705 -0.00000
34 -0.2943 -0.00000
35 -0.0456 -0.00000
36 0.0420 -0.00000
37 0.1355 -0.00000
38 0.4359 0.00000
39 0.5105 0.00000
40 0.6586 0.00000
41 0.7171 0.00000
42 0.8020 0.00000
43 0.8649 0.00000
44 0.9453 0.00000
45 1.0551 0.00000
46 1.1417 0.00000
47 1.2009 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4482 2.00000
2 -20.3996 2.00000
3 -20.1025 2.00000
4 -19.6230 2.00000
5 -13.4895 2.00000
6 -12.9865 2.00000
7 -12.7990 2.00000
8 -12.6887 2.00000
9 -12.1426 2.00000
10 -11.4167 2.00000
11 -11.2471 2.00000
12 -10.7074 2.00000
13 -9.4066 2.00000
14 -9.2725 2.00000
15 -9.0536 2.00000
16 -8.8911 2.00000
17 -8.6705 2.00000
18 -8.4476 2.00000
19 -8.1488 2.00000
20 -8.0425 2.00000
21 -7.7981 2.00000
22 -7.6406 2.00000
23 -7.4108 2.00000
24 -7.3174 2.00000
25 -7.2698 2.00000
26 -7.2149 2.00000
27 -7.1430 2.00000
28 -6.9661 2.00000
29 -6.8015 2.00000
30 -5.7765 2.00001
31 -5.5034 2.01194
32 -5.2491 1.98812
33 -0.5747 -0.00000
34 -0.2135 -0.00000
35 -0.0392 -0.00000
36 0.0766 -0.00000
37 0.1246 -0.00000
38 0.4515 0.00000
39 0.4876 0.00000
40 0.6609 0.00000
41 0.7411 0.00000
42 0.7925 0.00000
43 0.8919 0.00000
44 0.9345 0.00000
45 0.9671 0.00000
46 1.0197 0.00000
47 1.1213 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4483 2.00000
2 -20.3996 2.00000
3 -20.1025 2.00000
4 -19.6230 2.00000
5 -13.4894 2.00000
6 -12.9864 2.00000
7 -12.7990 2.00000
8 -12.6887 2.00000
9 -12.1426 2.00000
10 -11.4168 2.00000
11 -11.2472 2.00000
12 -10.7074 2.00000
13 -9.4066 2.00000
14 -9.2726 2.00000
15 -9.0536 2.00000
16 -8.8910 2.00000
17 -8.6705 2.00000
18 -8.4476 2.00000
19 -8.1488 2.00000
20 -8.0424 2.00000
21 -7.7979 2.00000
22 -7.6406 2.00000
23 -7.4109 2.00000
24 -7.3175 2.00000
25 -7.2699 2.00000
26 -7.2150 2.00000
27 -7.1432 2.00000
28 -6.9662 2.00000
29 -6.8014 2.00000
30 -5.7762 2.00001
31 -5.5031 2.01198
32 -5.2491 1.98796
33 -0.5776 -0.00000
34 -0.2758 -0.00000
35 0.0047 -0.00000
36 0.0912 -0.00000
37 0.1594 -0.00000
38 0.3706 0.00000
39 0.5377 0.00000
40 0.5973 0.00000
41 0.6914 0.00000
42 0.7538 0.00000
43 0.8812 0.00000
44 0.9754 0.00000
45 1.0313 0.00000
46 1.1479 0.00000
47 1.1754 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4482 2.00000
2 -20.3996 2.00000
3 -20.1025 2.00000
4 -19.6229 2.00000
5 -13.4893 2.00000
6 -12.9864 2.00000
7 -12.7989 2.00000
8 -12.6887 2.00000
9 -12.1426 2.00000
10 -11.4166 2.00000
11 -11.2471 2.00000
12 -10.7072 2.00000
13 -9.4065 2.00000
14 -9.2725 2.00000
15 -9.0536 2.00000
16 -8.8909 2.00000
17 -8.6704 2.00000
18 -8.4476 2.00000
19 -8.1486 2.00000
20 -8.0424 2.00000
21 -7.7981 2.00000
22 -7.6406 2.00000
23 -7.4107 2.00000
24 -7.3174 2.00000
25 -7.2698 2.00000
26 -7.2150 2.00000
27 -7.1431 2.00000
28 -6.9661 2.00000
29 -6.8014 2.00000
30 -5.7763 2.00001
31 -5.5030 2.01201
32 -5.2489 1.98756
33 -0.5810 -0.00000
34 -0.2075 -0.00000
35 0.0014 -0.00000
36 0.1005 -0.00000
37 0.2192 -0.00000
38 0.4175 0.00000
39 0.5024 0.00000
40 0.6111 0.00000
41 0.6718 0.00000
42 0.8354 0.00000
43 0.8497 0.00000
44 0.9372 0.00000
45 1.0078 0.00000
46 1.0215 0.00000
47 1.0734 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.022 0.012 0.010 0.005 -0.005 -0.004
-3.446 1.655 0.031 -0.006 -0.006 -0.004 0.003 0.002
-0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.012 -0.006 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.010 -0.006 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.004 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.55153 -224.88332 -237.96522 229.54379 -63.28509 12.75078
Hartree 2490.20612 485.20925 447.56829 131.09866 -50.19548 4.11901
E(xc) -230.19843 -230.92653 -230.83652 0.21327 -0.00827 0.11646
Local -5275.70896 -915.09275 -862.75728 -356.62527 114.87827 -11.66250
n-local 108.56962 106.83803 104.62996 1.32739 0.64878 0.26007
augment -20.32543 -20.07765 -20.94239 0.05704 0.18007 -0.26908
Kinetic 773.88271 790.15175 791.61350 -5.40936 -2.23962 -5.40263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5535508 -3.3119222 -3.2203768 0.2055111 -0.0213491 -0.0878910
in kB -1.8940931 -2.4566142 -2.3887105 0.1524376 -0.0158357 -0.0651931
external PRESSURE = -2.2464726 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
-----------------------------------------------------------------------------------------------
0.350E+02 0.214E+02 -.144E+02 -.348E+02 -.200E+02 0.144E+02 -.913E-01 -.146E+01 -.575E-02 -.158E-01 0.320E-02 0.760E-02
-.317E+02 -.108E+02 -.257E+02 0.306E+02 0.117E+02 0.245E+02 0.104E+01 -.913E+00 0.128E+01 0.147E-01 -.620E-02 -.358E-02
0.596E+02 0.355E+02 0.610E+02 -.528E+02 -.360E+02 -.547E+02 -.691E+01 0.553E+00 -.630E+01 0.116E-01 -.939E-02 -.216E-02
0.110E+02 -.918E+02 -.995E+02 -.115E+02 0.929E+02 0.102E+03 0.560E+00 -.110E+01 -.217E+01 -.864E-02 0.253E-03 0.474E-02
0.992E+02 -.655E+01 0.233E+02 -.102E+03 0.683E+01 -.233E+02 0.235E+01 -.279E+00 0.727E-01 0.919E-03 0.137E-03 0.200E-02
-.260E+02 0.135E+03 -.130E+02 0.265E+02 -.137E+03 0.133E+02 -.509E+00 0.205E+01 -.214E+00 -.337E-02 -.227E-04 0.803E-03
-.546E+02 0.227E+01 0.120E+03 0.546E+02 -.264E+01 -.122E+03 0.901E-02 0.375E+00 0.210E+01 0.317E-02 -.161E-02 -.261E-03
-.866E+02 -.598E+02 -.366E+02 0.884E+02 0.601E+02 0.370E+02 -.184E+01 -.306E+00 -.395E+00 0.544E-04 -.244E-02 -.280E-02
0.444E+02 0.494E+02 -.123E+03 -.449E+02 -.500E+02 0.125E+03 0.507E+00 0.634E+00 -.235E+01 0.252E-02 -.644E-03 -.928E-03
-.113E+03 -.957E+02 0.776E+02 0.149E+03 0.907E+02 -.645E+02 -.352E+02 0.503E+01 -.132E+02 -.279E-01 0.176E-02 -.526E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.382E+00 -.441E-03 -.101E-03 0.830E-04
-.204E+02 -.688E+01 -.457E+02 0.223E+02 0.640E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 -.627E-03 0.218E-03 0.689E-03
0.183E+02 -.382E+02 0.415E+01 -.191E+02 0.412E+02 -.420E+01 0.799E+00 -.299E+01 0.440E-01 -.467E-04 -.961E-04 0.327E-03
0.185E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 -.491E-04 0.216E-03 -.206E-03
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.164E+02 -.410E+02 0.805E+00 0.128E+01 0.266E+01 -.376E-03 0.329E-04 0.207E-03
-.175E+02 0.264E+02 0.281E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.563E+00 0.233E+01 -.148E-03 -.471E-03 -.303E-03
0.208E+02 0.408E+02 0.277E+00 -.231E+02 -.428E+02 -.429E+00 0.234E+01 0.200E+01 0.154E+00 -.349E-03 0.140E-03 0.191E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 -.387E-03 -.155E-03 0.335E-03
0.233E+02 -.355E+02 0.963E+02 -.260E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.752E+01 -.312E-02 0.164E-02 -.529E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.782E+00 -.250E+01 0.160E+01 0.362E-03 -.354E-03 -.133E-03
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.382E+02 -.322E+02 -.127E+01 0.246E+01 0.132E+01 -.112E-03 0.103E-03 0.258E-03
-.191E+02 -.146E+02 0.281E+02 0.205E+02 0.151E+02 -.307E+02 -.144E+01 -.502E+00 0.261E+01 0.127E-03 -.652E-03 0.219E-03
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.298E+02 -.170E+01 0.189E+01 -.175E+01 0.744E-04 -.430E-04 -.365E-03
-.438E+01 -.403E+02 -.223E+02 0.412E+01 0.430E+02 0.237E+02 0.245E+00 -.267E+01 -.145E+01 0.311E-03 0.223E-03 -.438E-03
0.279E+02 -.150E+02 -.260E+02 -.305E+02 0.166E+02 0.264E+02 0.258E+01 -.158E+01 -.467E+00 0.840E-04 -.483E-04 0.101E-04
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.344E+01 0.471E+02 -.171E+01 -.257E+00 -.248E+01 0.118E-03 -.152E-03 -.783E-04
0.874E+01 0.443E+02 -.134E+02 -.946E+01 -.473E+02 0.130E+02 0.708E+00 0.296E+01 0.366E+00 0.436E-03 -.237E-03 -.376E-03
0.331E+02 0.702E+02 0.390E+02 -.359E+02 -.763E+02 -.418E+02 0.280E+01 0.611E+01 0.279E+01 0.332E-03 -.179E-02 -.796E-03
0.507E+02 -.477E+02 0.930E+00 -.557E+02 0.528E+02 0.100E+00 0.504E+01 -.511E+01 -.104E+01 -.991E-03 0.146E-02 0.121E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.407E+01 0.148E+02 -.142E-13 -.782E-13 -.502E-13 -.308E+02 0.408E+01 -.148E+02 -.276E-01 -.150E-01 -.539E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79576 5.86178 6.25918 0.063521 -0.009449 -0.000128
11.67651 5.61102 6.56518 -0.040197 -0.002230 0.005889
9.41442 5.08950 4.95988 -0.051087 0.035861 0.014152
4.82216 7.24157 6.51617 -0.004413 -0.005951 0.000325
2.07098 5.98763 5.97577 -0.018297 0.001644 -0.001766
4.45752 4.23676 6.33437 -0.003858 0.004985 -0.001932
11.10470 5.38862 4.92831 0.005870 0.001033 -0.001297
13.22166 6.33256 6.91925 0.004848 0.002499 0.013982
10.72500 4.98420 7.89430 -0.001718 -0.001776 0.000357
5.91717 7.48492 5.28774 0.032253 0.007350 -0.041178
3.93269 8.42643 6.69090 0.009990 -0.002641 -0.000671
5.69978 7.00768 7.69407 0.010280 -0.004060 -0.003360
1.69980 7.43219 5.95451 0.008003 0.004540 -0.003158
1.32639 5.28763 7.06099 0.002047 0.000797 -0.007429
1.69129 5.36194 4.67233 0.010400 -0.000685 -0.006653
5.38689 3.96327 5.19674 0.003778 -0.001189 0.000126
3.30850 3.28533 6.25547 0.008569 -0.005280 0.002399
5.19843 4.02945 7.61351 0.013157 0.000162 -0.000579
5.56669 7.72238 4.41330 0.023490 -0.009258 0.030771
11.49002 6.61291 4.16135 -0.004577 0.000531 0.005269
11.71633 4.18576 4.28469 -0.015367 -0.004319 0.002407
13.93670 6.56746 5.62453 0.001337 -0.008638 0.005879
14.04253 5.42021 7.76673 -0.012459 0.010919 0.017826
13.09783 7.64115 7.63290 -0.013998 0.006264 -0.004904
9.46862 5.75731 8.12233 -0.013490 -0.007498 -0.007949
11.58429 5.12513 9.11343 -0.019808 -0.000861 0.001043
10.38304 3.54194 7.71412 -0.007106 -0.002865 -0.003469
9.02285 4.24064 4.56532 -0.006198 0.008168 -0.009701
8.70797 5.80825 5.09968 0.015031 -0.018053 -0.006251
-----------------------------------------------------------------------------------
total drift: 0.006789 0.000934 0.013803
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5031770704 eV
energy without entropy= -134.5183826247 energy(sigma->0) = -134.50824559
d Force =-0.1796484E-02[-0.191E-02,-0.168E-02] d Energy =-0.1792851E-02-0.363E-05
d Force = 0.4461415E-01[ 0.416E-01, 0.476E-01] d Ewald = 0.4461568E-01-0.154E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.899E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.6379
eigenvalue spectrum of G is 38.7925 8.9259 8.9259 6.6465 3.8890 3.8890 2.0770 2.0770 2.5136 2.5136
0.7225 1.0661 1.0661 0.7319 0.7319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2654357E-02 (-0.6126285E-01)
number of electron 64.0000018 magnetization
augmentation part 0.4921339 magnetization
free energy = -0.134500519243E+03 energy without entropy= -0.134515807324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9844455E-03 (-0.1244886E-02)
number of electron 64.0000018 magnetization
augmentation part 0.4914715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
0.9218
free energy = -0.134501503688E+03 energy without entropy= -0.134516885207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1046773E-03 (-0.2352499E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4914647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6294
1.0181 2.2407
free energy = -0.134501399011E+03 energy without entropy= -0.134516725972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2246323E-04 (-0.4507658E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4919793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
2.2011 0.9798 0.7954
free energy = -0.134501376547E+03 energy without entropy= -0.134516552379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.1823582E-06 (-0.9722491E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4919793 magnetization
free energy = -0.134501376730E+03 energy without entropy= -0.134516573167E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3315 2 -71.9430 3 -72.2343 4 -93.2300 5 -92.8947
6 -93.0080 7 -92.7686 8 -92.6871 9 -92.6303 10 -80.0823
11 -40.1015 12 -40.0492 13 -40.1511 14 -39.9973 15 -40.0138
16 -40.1317 17 -40.2605 18 -40.1578 19 -44.4102 20 -39.6789
21 -39.7087 22 -39.9865 23 -39.8240 24 -39.8221 25 -39.7437
26 -39.7998 27 -39.7913 28 -42.9397 29 -42.8431
E-fermi : -5.0860 XC(G=0): -1.8788 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4453 2.00000
2 -20.4002 2.00000
3 -20.1009 2.00000
4 -19.6240 2.00000
5 -13.4862 2.00000
6 -12.9871 2.00000
7 -12.7984 2.00000
8 -12.6901 2.00000
9 -12.1403 2.00000
10 -11.4171 2.00000
11 -11.2473 2.00000
12 -10.7073 2.00000
13 -9.4069 2.00000
14 -9.2732 2.00000
15 -9.0528 2.00000
16 -8.8906 2.00000
17 -8.6703 2.00000
18 -8.4487 2.00000
19 -8.1472 2.00000
20 -8.0438 2.00000
21 -7.7969 2.00000
22 -7.6414 2.00000
23 -7.4116 2.00000
24 -7.3157 2.00000
25 -7.2709 2.00000
26 -7.2135 2.00000
27 -7.1391 2.00000
28 -6.9666 2.00000
29 -6.8030 2.00000
30 -5.7748 2.00001
31 -5.5039 2.01184
32 -5.2494 1.98854
33 -0.5707 -0.00000
34 -0.2940 -0.00000
35 -0.0439 -0.00000
36 0.0407 -0.00000
37 0.1338 -0.00000
38 0.4371 0.00000
39 0.5097 0.00000
40 0.6595 0.00000
41 0.7172 0.00000
42 0.8015 0.00000
43 0.8653 0.00000
44 0.9482 0.00000
45 1.0549 0.00000
46 1.1421 0.00000
47 1.2013 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4452 2.00000
2 -20.4001 2.00000
3 -20.1008 2.00000
4 -19.6240 2.00000
5 -13.4861 2.00000
6 -12.9871 2.00000
7 -12.7983 2.00000
8 -12.6900 2.00000
9 -12.1402 2.00000
10 -11.4169 2.00000
11 -11.2471 2.00000
12 -10.7072 2.00000
13 -9.4068 2.00000
14 -9.2730 2.00000
15 -9.0527 2.00000
16 -8.8905 2.00000
17 -8.6702 2.00000
18 -8.4487 2.00000
19 -8.1470 2.00000
20 -8.0438 2.00000
21 -7.7970 2.00000
22 -7.6415 2.00000
23 -7.4114 2.00000
24 -7.3156 2.00000
25 -7.2708 2.00000
26 -7.2134 2.00000
27 -7.1389 2.00000
28 -6.9664 2.00000
29 -6.8030 2.00000
30 -5.7746 2.00001
31 -5.5036 2.01190
32 -5.2492 1.98816
33 -0.5749 -0.00000
34 -0.2132 -0.00000
35 -0.0375 -0.00000
36 0.0755 -0.00000
37 0.1246 -0.00000
38 0.4502 0.00000
39 0.4889 0.00000
40 0.6610 0.00000
41 0.7409 0.00000
42 0.7901 0.00000
43 0.8927 0.00000
44 0.9335 0.00000
45 0.9664 0.00000
46 1.0190 0.00000
47 1.1226 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4452 2.00000
2 -20.4001 2.00000
3 -20.1008 2.00000
4 -19.6240 2.00000
5 -13.4861 2.00000
6 -12.9871 2.00000
7 -12.7983 2.00000
8 -12.6900 2.00000
9 -12.1402 2.00000
10 -11.4170 2.00000
11 -11.2471 2.00000
12 -10.7072 2.00000
13 -9.4068 2.00000
14 -9.2731 2.00000
15 -9.0527 2.00000
16 -8.8904 2.00000
17 -8.6702 2.00000
18 -8.4487 2.00000
19 -8.1471 2.00000
20 -8.0438 2.00000
21 -7.7968 2.00000
22 -7.6415 2.00000
23 -7.4115 2.00000
24 -7.3157 2.00000
25 -7.2709 2.00000
26 -7.2136 2.00000
27 -7.1390 2.00000
28 -6.9665 2.00000
29 -6.8029 2.00000
30 -5.7743 2.00001
31 -5.5034 2.01195
32 -5.2492 1.98800
33 -0.5777 -0.00000
34 -0.2757 -0.00000
35 0.0055 -0.00000
36 0.0907 -0.00000
37 0.1577 -0.00000
38 0.3735 0.00000
39 0.5365 0.00000
40 0.5965 0.00000
41 0.6923 0.00000
42 0.7533 0.00000
43 0.8812 0.00000
44 0.9738 0.00000
45 1.0325 0.00000
46 1.1485 0.00000
47 1.1782 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4451 2.00000
2 -20.4001 2.00000
3 -20.1008 2.00000
4 -19.6240 2.00000
5 -13.4860 2.00000
6 -12.9870 2.00000
7 -12.7982 2.00000
8 -12.6900 2.00000
9 -12.1402 2.00000
10 -11.4167 2.00000
11 -11.2470 2.00000
12 -10.7070 2.00000
13 -9.4067 2.00000
14 -9.2729 2.00000
15 -9.0527 2.00000
16 -8.8903 2.00000
17 -8.6701 2.00000
18 -8.4486 2.00000
19 -8.1469 2.00000
20 -8.0437 2.00000
21 -7.7970 2.00000
22 -7.6415 2.00000
23 -7.4113 2.00000
24 -7.3155 2.00000
25 -7.2708 2.00000
26 -7.2135 2.00000
27 -7.1389 2.00000
28 -6.9664 2.00000
29 -6.8029 2.00000
30 -5.7743 2.00001
31 -5.5033 2.01197
32 -5.2490 1.98760
33 -0.5811 -0.00000
34 -0.2071 -0.00000
35 0.0022 -0.00000
36 0.0990 -0.00000
37 0.2196 -0.00000
38 0.4210 0.00000
39 0.5010 0.00000
40 0.6100 0.00000
41 0.6720 0.00000
42 0.8375 0.00000
43 0.8489 0.00000
44 0.9358 0.00000
45 1.0072 0.00000
46 1.0214 0.00000
47 1.0738 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.855
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.021 0.008 0.011 0.005 -0.004 -0.004
-3.446 1.655 0.030 -0.002 -0.007 -0.004 0.003 0.003
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.008 -0.002 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.011 -0.007 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.004 0.003 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2146.43894 -225.22359 -238.74788 229.97737 -63.51225 12.24817
Hartree 2490.95371 484.75538 447.08161 131.59127 -50.24093 3.75204
E(xc) -230.19615 -230.92649 -230.83727 0.21272 -0.00934 0.11621
Local -5277.33492 -914.23881 -861.56457 -357.59073 115.07835 -10.78933
n-local 108.58633 106.86206 104.62904 1.33383 0.64059 0.25902
augment -20.32669 -20.08129 -20.94034 0.05890 0.18407 -0.27022
Kinetic 773.88563 790.08532 791.67985 -5.37783 -2.15704 -5.39304
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5238631 -3.2981363 -3.2302810 0.2055269 -0.0165513 -0.0771528
in kB -1.8720723 -2.4463885 -2.3960569 0.1524494 -0.0122769 -0.0572280
external PRESSURE = -2.2381726 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
-----------------------------------------------------------------------------------------------
0.348E+02 0.214E+02 -.148E+02 -.347E+02 -.200E+02 0.149E+02 -.751E-01 -.144E+01 -.978E-01 -.158E-01 0.142E-02 0.121E-01
-.316E+02 -.105E+02 -.257E+02 0.305E+02 0.114E+02 0.245E+02 0.102E+01 -.858E+00 0.128E+01 0.150E-01 -.736E-02 -.580E-02
0.599E+02 0.356E+02 0.608E+02 -.531E+02 -.361E+02 -.544E+02 -.690E+01 0.554E+00 -.635E+01 0.884E-02 -.912E-02 0.265E-03
0.107E+02 -.919E+02 -.993E+02 -.113E+02 0.930E+02 0.102E+03 0.578E+00 -.109E+01 -.220E+01 -.999E-02 0.367E-04 0.631E-02
0.990E+02 -.657E+01 0.234E+02 -.101E+03 0.684E+01 -.234E+02 0.236E+01 -.277E+00 0.519E-01 0.114E-02 0.103E-03 0.254E-02
-.262E+02 0.135E+03 -.129E+02 0.267E+02 -.137E+03 0.131E+02 -.514E+00 0.204E+01 -.213E+00 -.362E-02 -.825E-04 0.114E-02
-.543E+02 0.218E+01 0.120E+03 0.543E+02 -.255E+01 -.122E+03 0.952E-02 0.384E+00 0.210E+01 0.442E-02 -.164E-02 0.337E-03
-.863E+02 -.599E+02 -.365E+02 0.882E+02 0.602E+02 0.369E+02 -.183E+01 -.300E+00 -.391E+00 -.793E-03 -.266E-02 -.323E-02
0.445E+02 0.492E+02 -.123E+03 -.450E+02 -.498E+02 0.125E+03 0.522E+00 0.637E+00 -.234E+01 0.271E-02 -.780E-03 -.147E-02
-.113E+03 -.953E+02 0.777E+02 0.149E+03 0.902E+02 -.645E+02 -.353E+02 0.513E+01 -.132E+02 -.229E-01 0.395E-02 -.117E-01
0.197E+02 -.457E+02 -.141E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.383E+00 -.537E-03 0.533E-04 0.237E-03
-.205E+02 -.689E+01 -.457E+02 0.224E+02 0.641E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 -.717E-03 0.182E-03 0.838E-03
0.182E+02 -.383E+02 0.418E+01 -.190E+02 0.413E+02 -.423E+01 0.801E+00 -.299E+01 0.459E-01 0.118E-04 -.403E-04 0.400E-03
0.184E+02 0.180E+02 -.268E+02 -.199E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 0.190E-03 0.221E-03 -.260E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.805E+00 0.128E+01 0.266E+01 -.383E-03 0.245E-05 0.197E-03
-.176E+02 0.264E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.556E+00 0.234E+01 -.870E-04 -.708E-03 -.283E-03
0.208E+02 0.408E+02 0.331E+00 -.231E+02 -.428E+02 -.486E+00 0.234E+01 0.200E+01 0.158E+00 -.317E-03 0.781E-04 0.259E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 -.436E-03 -.156E-03 0.253E-03
0.233E+02 -.357E+02 0.962E+02 -.260E+02 0.377E+02 -.104E+03 0.274E+01 -.204E+01 0.751E+01 -.319E-02 0.200E-02 -.613E-02
-.113E+02 -.335E+02 0.358E+02 0.121E+02 0.360E+02 -.374E+02 -.779E+00 -.250E+01 0.159E+01 0.454E-03 -.347E-03 -.158E-03
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 -.417E-04 0.941E-05 0.327E-03
-.190E+02 -.147E+02 0.282E+02 0.204E+02 0.152E+02 -.308E+02 -.143E+01 -.511E+00 0.261E+01 -.139E-04 -.736E-03 0.224E-03
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.199E+02 0.297E+02 -.171E+01 0.189E+01 -.174E+01 -.148E-03 -.606E-04 -.286E-03
-.436E+01 -.403E+02 -.223E+02 0.410E+01 0.430E+02 0.238E+02 0.243E+00 -.266E+01 -.146E+01 0.207E-03 0.306E-03 -.480E-03
0.280E+02 -.151E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.465E+00 0.206E-04 -.155E-03 0.345E-04
-.124E+02 0.371E+01 -.446E+02 0.141E+02 -.346E+01 0.471E+02 -.170E+01 -.254E+00 -.248E+01 0.811E-04 -.198E-03 -.207E-04
0.882E+01 0.443E+02 -.134E+02 -.954E+01 -.473E+02 0.130E+02 0.714E+00 0.295E+01 0.365E+00 0.451E-03 -.286E-03 -.443E-03
0.331E+02 0.703E+02 0.389E+02 -.359E+02 -.764E+02 -.416E+02 0.279E+01 0.612E+01 0.278E+01 0.233E-04 -.213E-02 -.858E-03
0.508E+02 -.477E+02 0.107E+01 -.558E+02 0.528E+02 -.548E-01 0.504E+01 -.511E+01 -.102E+01 -.116E-02 0.150E-02 0.222E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.424E+01 0.150E+02 0.711E-13 0.000E+00 -.211E-13 -.308E+02 0.426E+01 -.150E+02 -.265E-01 -.166E-01 -.542E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79127 5.86196 6.26253 0.064243 -0.007191 -0.010415
11.68126 5.60904 6.56453 -0.045987 -0.000225 0.003767
9.41766 5.08738 4.96130 -0.045734 0.033794 0.009220
4.81790 7.24205 6.51691 0.003913 -0.010584 -0.005211
2.06679 5.98805 5.97740 -0.016663 -0.006596 -0.006473
4.45425 4.23721 6.33513 -0.004122 0.009180 -0.000985
11.10791 5.38779 4.92789 0.006759 0.010078 -0.000639
13.22586 6.33202 6.91637 0.007596 -0.000671 0.015024
10.72927 4.98460 7.89411 -0.003359 -0.001474 0.006345
5.91321 7.48425 5.28759 0.015692 0.007300 -0.029131
3.92852 8.42691 6.69164 0.010419 -0.001058 -0.002845
5.69536 7.00821 7.69504 0.011682 -0.001876 -0.005577
1.69525 7.43230 5.95525 0.008525 0.008308 -0.003105
1.32197 5.28867 7.06241 0.001462 -0.001469 -0.004503
1.68714 5.36145 4.67418 0.012359 0.001160 -0.005035
5.38407 3.96694 5.19727 0.004932 -0.003012 -0.000610
3.30598 3.28496 6.25461 0.009116 -0.004993 0.002292
5.19462 4.02916 7.61428 0.015257 -0.001760 0.001104
5.56194 7.72359 4.41389 0.025331 -0.010557 0.033633
11.49163 6.61386 4.16242 -0.007673 -0.005117 0.005578
11.72010 4.18611 4.28328 -0.014054 -0.007069 -0.000318
13.93648 6.57135 5.61993 0.001399 -0.008569 0.007689
14.05094 5.41868 7.75847 -0.015162 0.010392 0.020246
13.10283 7.63831 7.63408 -0.016046 0.008387 -0.003966
9.47395 5.75971 8.12148 -0.012777 -0.007027 -0.006924
11.58802 5.12420 9.11397 -0.018905 0.000253 -0.002686
10.38447 3.54293 7.71460 -0.006119 -0.003159 -0.003148
9.02686 4.23758 4.56773 -0.006221 0.012642 -0.007871
8.71098 5.80633 5.09876 0.014137 -0.019087 -0.005456
-----------------------------------------------------------------------------------
total drift: 0.014578 0.001077 0.006367
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5013767298 eV
energy without entropy= -134.5165731668 energy(sigma->0) = -134.50644221
d Force =-0.1856306E-02[-0.194E-02,-0.178E-02] d Energy =-0.1800341E-02-0.560E-04
d Force = 0.2355234E+00[ 0.234E+00, 0.237E+00] d Ewald = 0.2355251E+00-0.177E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.870E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.5880
eigenvalue spectrum of G is 33.4368 12.0459 12.0459 5.2138 5.2138 3.4009 1.7133 1.7133 2.4891 2.4891
0.0036 0.9148 0.9148 1.1120 1.1120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3323214E-03 (-0.1775233E-02)
number of electron 64.0000019 magnetization
augmentation part 0.4918304 magnetization
free energy = -0.134501044226E+03 energy without entropy= -0.134516292386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3592492E-04 (-0.4201704E-04)
number of electron 64.0000019 magnetization
augmentation part 0.4916730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8987
0.8987
free energy = -0.134501080151E+03 energy without entropy= -0.134516359808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2557529E-05 (-0.6703911E-06)
number of electron 64.0000019 magnetization
augmentation part 0.4916730 magnetization
free energy = -0.134501077593E+03 energy without entropy= -0.134516346509E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3340 2 -71.9450 3 -72.2304 4 -93.2297 5 -92.8944
6 -93.0079 7 -92.7683 8 -92.6877 9 -92.6301 10 -80.0768
11 -40.1023 12 -40.0476 13 -40.1497 14 -39.9972 15 -40.0131
16 -40.1307 17 -40.2609 18 -40.1561 19 -44.4095 20 -39.6817
21 -39.7075 22 -39.9869 23 -39.8273 24 -39.8213 25 -39.7421
26 -39.8027 27 -39.7900 28 -42.9390 29 -42.8393
E-fermi : -5.0860 XC(G=0): -1.8792 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4436 2.00000
2 -20.3982 2.00000
3 -20.1026 2.00000
4 -19.6237 2.00000
5 -13.4858 2.00000
6 -12.9874 2.00000
7 -12.7985 2.00000
8 -12.6902 2.00000
9 -12.1396 2.00000
10 -11.4151 2.00000
11 -11.2470 2.00000
12 -10.7068 2.00000
13 -9.4068 2.00000
14 -9.2737 2.00000
15 -9.0527 2.00000
16 -8.8907 2.00000
17 -8.6699 2.00000
18 -8.4487 2.00000
19 -8.1462 2.00000
20 -8.0435 2.00000
21 -7.7962 2.00000
22 -7.6411 2.00000
23 -7.4116 2.00000
24 -7.3151 2.00000
25 -7.2707 2.00000
26 -7.2139 2.00000
27 -7.1385 2.00000
28 -6.9674 2.00000
29 -6.8016 2.00000
30 -5.7753 2.00001
31 -5.5025 2.01212
32 -5.2492 1.98826
33 -0.5707 -0.00000
34 -0.2942 -0.00000
35 -0.0439 -0.00000
36 0.0411 -0.00000
37 0.1338 -0.00000
38 0.4371 0.00000
39 0.5096 0.00000
40 0.6592 0.00000
41 0.7168 0.00000
42 0.8015 0.00000
43 0.8657 0.00000
44 0.9477 0.00000
45 1.0551 0.00000
46 1.1421 0.00000
47 1.2012 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4435 2.00000
2 -20.3981 2.00000
3 -20.1026 2.00000
4 -19.6237 2.00000
5 -13.4857 2.00000
6 -12.9874 2.00000
7 -12.7985 2.00000
8 -12.6901 2.00000
9 -12.1395 2.00000
10 -11.4148 2.00000
11 -11.2469 2.00000
12 -10.7067 2.00000
13 -9.4067 2.00000
14 -9.2736 2.00000
15 -9.0526 2.00000
16 -8.8907 2.00000
17 -8.6697 2.00000
18 -8.4486 2.00000
19 -8.1461 2.00000
20 -8.0435 2.00000
21 -7.7963 2.00000
22 -7.6411 2.00000
23 -7.4114 2.00000
24 -7.3151 2.00000
25 -7.2706 2.00000
26 -7.2138 2.00000
27 -7.1383 2.00000
28 -6.9672 2.00000
29 -6.8016 2.00000
30 -5.7751 2.00001
31 -5.5022 2.01218
32 -5.2491 1.98787
33 -0.5748 -0.00000
34 -0.2132 -0.00000
35 -0.0376 -0.00000
36 0.0751 -0.00000
37 0.1251 -0.00000
38 0.4501 0.00000
39 0.4889 0.00000
40 0.6606 0.00000
41 0.7405 0.00000
42 0.7904 0.00000
43 0.8933 0.00000
44 0.9339 0.00000
45 0.9659 0.00000
46 1.0192 0.00000
47 1.1226 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4435 2.00000
2 -20.3981 2.00000
3 -20.1026 2.00000
4 -19.6237 2.00000
5 -13.4857 2.00000
6 -12.9873 2.00000
7 -12.7984 2.00000
8 -12.6901 2.00000
9 -12.1395 2.00000
10 -11.4149 2.00000
11 -11.2469 2.00000
12 -10.7067 2.00000
13 -9.4067 2.00000
14 -9.2736 2.00000
15 -9.0526 2.00000
16 -8.8906 2.00000
17 -8.6698 2.00000
18 -8.4486 2.00000
19 -8.1461 2.00000
20 -8.0434 2.00000
21 -7.7961 2.00000
22 -7.6411 2.00000
23 -7.4115 2.00000
24 -7.3151 2.00000
25 -7.2708 2.00000
26 -7.2140 2.00000
27 -7.1384 2.00000
28 -6.9674 2.00000
29 -6.8015 2.00000
30 -5.7748 2.00001
31 -5.5020 2.01223
32 -5.2490 1.98771
33 -0.5776 -0.00000
34 -0.2757 -0.00000
35 0.0052 -0.00000
36 0.0908 -0.00000
37 0.1580 -0.00000
38 0.3728 0.00000
39 0.5370 0.00000
40 0.5965 0.00000
41 0.6926 0.00000
42 0.7533 0.00000
43 0.8816 0.00000
44 0.9740 0.00000
45 1.0324 0.00000
46 1.1486 0.00000
47 1.1776 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4434 2.00000
2 -20.3981 2.00000
3 -20.1026 2.00000
4 -19.6236 2.00000
5 -13.4856 2.00000
6 -12.9873 2.00000
7 -12.7983 2.00000
8 -12.6901 2.00000
9 -12.1395 2.00000
10 -11.4147 2.00000
11 -11.2468 2.00000
12 -10.7065 2.00000
13 -9.4066 2.00000
14 -9.2735 2.00000
15 -9.0526 2.00000
16 -8.8905 2.00000
17 -8.6697 2.00000
18 -8.4486 2.00000
19 -8.1459 2.00000
20 -8.0434 2.00000
21 -7.7963 2.00000
22 -7.6411 2.00000
23 -7.4113 2.00000
24 -7.3150 2.00000
25 -7.2706 2.00000
26 -7.2139 2.00000
27 -7.1383 2.00000
28 -6.9673 2.00000
29 -6.8015 2.00000
30 -5.7749 2.00001
31 -5.5019 2.01226
32 -5.2489 1.98731
33 -0.5811 -0.00000
34 -0.2070 -0.00000
35 0.0019 -0.00000
36 0.0988 -0.00000
37 0.2199 -0.00000
38 0.4205 0.00000
39 0.5011 0.00000
40 0.6105 0.00000
41 0.6718 0.00000
42 0.8364 0.00000
43 0.8493 0.00000
44 0.9364 0.00000
45 1.0072 0.00000
46 1.0209 0.00000
47 1.0739 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
0.000 0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.021 0.009 0.007 0.005 -0.005 -0.003
-3.446 1.655 0.030 -0.004 -0.003 -0.004 0.003 0.002
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.009 -0.004 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.007 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2146.56201 -225.35672 -238.80240 230.07499 -63.50959 12.16728
Hartree 2490.95646 484.65730 447.01369 131.68975 -50.19227 3.72095
E(xc) -230.19791 -230.92719 -230.83950 0.21279 -0.00917 0.11587
Local -5277.47747 -914.02942 -861.46306 -357.78270 115.01295 -10.69835
n-local 108.59864 106.85533 104.63872 1.32897 0.63689 0.25918
augment -20.33120 -20.08474 -20.94430 0.05878 0.18424 -0.26968
Kinetic 773.84884 790.06186 791.66395 -5.37956 -2.15098 -5.38383
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5713441 -3.3542787 -3.2635966 0.2030153 -0.0279370 -0.0885899
in kB -1.9072913 -2.4880321 -2.4207687 0.1505863 -0.0207223 -0.0657114
external PRESSURE = -2.2720307 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
-----------------------------------------------------------------------------------------------
0.347E+02 0.214E+02 -.148E+02 -.346E+02 -.200E+02 0.149E+02 -.802E-01 -.145E+01 -.104E+00 0.199E-01 -.164E-02 -.249E-02
-.315E+02 -.105E+02 -.258E+02 0.305E+02 0.113E+02 0.245E+02 0.102E+01 -.850E+00 0.128E+01 -.852E-02 0.633E-02 0.377E-02
0.600E+02 0.355E+02 0.608E+02 -.531E+02 -.360E+02 -.545E+02 -.690E+01 0.537E+00 -.633E+01 -.145E-01 0.439E-02 0.113E-01
0.108E+02 -.919E+02 -.993E+02 -.113E+02 0.930E+02 0.101E+03 0.560E+00 -.110E+01 -.219E+01 0.505E-02 -.721E-03 -.302E-02
0.990E+02 -.658E+01 0.234E+02 -.101E+03 0.685E+01 -.234E+02 0.235E+01 -.270E+00 0.537E-01 0.149E-02 0.493E-03 -.136E-02
-.262E+02 0.135E+03 -.129E+02 0.267E+02 -.137E+03 0.131E+02 -.511E+00 0.205E+01 -.211E+00 0.387E-02 -.259E-03 -.624E-03
-.543E+02 0.213E+01 0.120E+03 0.543E+02 -.250E+01 -.122E+03 0.147E-01 0.376E+00 0.210E+01 -.307E-02 0.138E-02 0.113E-02
-.863E+02 -.599E+02 -.365E+02 0.881E+02 0.602E+02 0.369E+02 -.185E+01 -.302E+00 -.392E+00 -.374E-02 0.185E-02 0.167E-02
0.445E+02 0.492E+02 -.123E+03 -.450E+02 -.498E+02 0.125E+03 0.524E+00 0.634E+00 -.234E+01 -.252E-02 0.638E-03 -.342E-03
-.114E+03 -.953E+02 0.777E+02 0.149E+03 0.902E+02 -.645E+02 -.353E+02 0.512E+01 -.132E+02 0.218E-01 -.822E-02 -.146E-01
0.197E+02 -.457E+02 -.141E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.383E+00 0.141E-02 0.687E-04 -.582E-03
-.205E+02 -.688E+01 -.457E+02 0.224E+02 0.640E+01 0.482E+02 -.187E+01 0.481E+00 -.252E+01 0.147E-02 -.142E-03 -.657E-03
0.182E+02 -.383E+02 0.418E+01 -.190E+02 0.412E+02 -.423E+01 0.801E+00 -.299E+01 0.459E-01 0.103E-02 0.341E-03 -.429E-03
0.184E+02 0.180E+02 -.268E+02 -.199E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 0.134E-02 -.485E-03 0.444E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.805E+00 0.128E+01 0.266E+01 0.102E-02 -.391E-05 -.936E-03
-.176E+02 0.264E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.557E+00 0.234E+01 0.766E-03 -.147E-03 0.662E-04
0.207E+02 0.408E+02 0.339E+00 -.231E+02 -.428E+02 -.494E+00 0.234E+01 0.200E+01 0.158E+00 0.794E-03 -.430E-03 0.241E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.437E+00 -.265E+01 0.986E-03 -.236E-03 -.526E-03
0.233E+02 -.357E+02 0.962E+02 -.260E+02 0.377E+02 -.104E+03 0.273E+01 -.204E+01 0.751E+01 0.218E-02 -.931E-03 0.118E-02
-.113E+02 -.336E+02 0.358E+02 0.121E+02 0.361E+02 -.374E+02 -.779E+00 -.250E+01 0.159E+01 -.711E-03 0.363E-03 -.203E-04
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 -.937E-03 -.198E-03 0.865E-04
-.189E+02 -.148E+02 0.282E+02 0.204E+02 0.153E+02 -.308E+02 -.143E+01 -.512E+00 0.261E+01 -.792E-03 0.755E-04 -.226E-04
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.199E+02 0.297E+02 -.171E+01 0.189E+01 -.174E+01 -.213E-02 0.207E-03 0.163E-02
-.435E+01 -.403E+02 -.224E+02 0.409E+01 0.430E+02 0.238E+02 0.243E+00 -.266E+01 -.146E+01 -.122E-02 0.729E-03 -.322E-03
0.280E+02 -.151E+02 -.260E+02 -.306E+02 0.167E+02 0.264E+02 0.258E+01 -.159E+01 -.465E+00 -.908E-03 -.270E-03 -.534E-03
-.124E+02 0.371E+01 -.446E+02 0.141E+02 -.346E+01 0.471E+02 -.170E+01 -.254E+00 -.249E+01 -.839E-03 0.719E-04 0.668E-04
0.884E+01 0.443E+02 -.134E+02 -.956E+01 -.472E+02 0.130E+02 0.716E+00 0.295E+01 0.365E+00 -.737E-03 0.144E-03 -.681E-04
0.331E+02 0.703E+02 0.388E+02 -.359E+02 -.764E+02 -.416E+02 0.279E+01 0.612E+01 0.277E+01 -.159E-02 0.117E-02 0.121E-02
0.508E+02 -.477E+02 0.106E+01 -.558E+02 0.528E+02 -.467E-01 0.504E+01 -.510E+01 -.102E+01 -.209E-03 -.521E-03 0.872E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.424E+01 0.149E+02 0.711E-14 -.639E-13 0.566E-13 -.309E+02 0.423E+01 -.149E+02 0.207E-01 0.404E-02 -.287E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79040 5.86207 6.26270 0.064255 -0.005114 -0.008028
11.68178 5.60875 6.56441 -0.036167 0.002515 0.007256
9.41838 5.08719 4.96082 -0.047528 0.033517 0.008498
4.81717 7.24224 6.51689 -0.000720 -0.011052 0.002875
2.06628 5.98807 5.97754 -0.024692 -0.004040 -0.005235
4.45370 4.23748 6.33508 -0.001988 0.006221 0.001608
11.10849 5.38801 4.92778 0.005615 -0.001611 -0.001074
13.22665 6.33170 6.91639 0.000826 0.002402 0.007826
10.73002 4.98464 7.89432 -0.005940 -0.003379 0.001664
5.91249 7.48451 5.28797 0.015610 0.006189 -0.033240
3.92769 8.42711 6.69188 0.010862 -0.002327 -0.002952
5.69449 7.00827 7.69515 0.010753 -0.001413 -0.005850
1.69437 7.43250 5.95542 0.010213 0.004664 -0.003135
1.32087 5.28883 7.06242 0.004217 -0.000331 -0.005780
1.68646 5.36131 4.67446 0.012779 0.001667 -0.005470
5.38371 3.96721 5.19739 0.005051 -0.002012 -0.001051
3.30560 3.28502 6.25433 0.009215 -0.004345 0.002410
5.19401 4.02931 7.61440 0.014111 -0.000981 -0.000471
5.56149 7.72369 4.41405 0.023479 -0.009266 0.029800
11.49187 6.61391 4.16243 -0.005583 -0.001227 0.003705
11.72073 4.18605 4.28316 -0.014453 -0.002937 0.000864
13.93662 6.57171 5.61963 0.001597 -0.008601 0.008756
14.05252 5.41840 7.75735 -0.014327 0.007762 0.022675
13.10349 7.63779 7.63453 -0.015072 0.007822 -0.003811
9.47478 5.75985 8.12163 -0.012493 -0.006326 -0.006401
11.58877 5.12420 9.11393 -0.016186 0.000568 -0.000371
10.38478 3.54300 7.71460 -0.004714 -0.001836 -0.002197
9.02765 4.23699 4.56795 -0.004577 0.012318 -0.007884
8.71124 5.80581 5.09844 0.015855 -0.018846 -0.004989
-----------------------------------------------------------------------------------
total drift: 0.003544 -0.004442 0.006043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5010775934 eV
energy without entropy= -134.5163465088 energy(sigma->0) = -134.50616723
d Force =-0.3014544E-03[-0.304E-03,-0.299E-03] d Energy =-0.2991364E-03-0.232E-05
d Force = 0.6457325E-01[ 0.645E-01, 0.647E-01] d Ewald = 0.6457322E-01 0.205E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.812E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.7531
eigenvalue spectrum of G is 46.8569 8.8613 8.8613 3.6811 3.6811 2.1128 1.9207 2.5885 2.2250 2.2250
0.4376 1.1666 0.7523 0.7523 0.1744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5262421E-03 (-0.6222220E-02)
number of electron 64.0000019 magnetization
augmentation part 0.4916211 magnetization
free energy = -0.134501606393E+03 energy without entropy= -0.134516848649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.1125735E-03 (-0.1389038E-03)
number of electron 64.0000019 magnetization
augmentation part 0.4918124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9092
0.9092
free energy = -0.134501718967E+03 energy without entropy= -0.134516938343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.1133099E-04 (-0.2177724E-05)
number of electron 64.0000019 magnetization
augmentation part 0.4918054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6805
1.0024 2.3586
free energy = -0.134501707636E+03 energy without entropy= -0.134516945747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) :-0.4463864E-06 (-0.6276364E-05)
number of electron 64.0000019 magnetization
augmentation part 0.4918054 magnetization
free energy = -0.134501708082E+03 energy without entropy= -0.134516991664E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3351 2 -71.9455 3 -72.2299 4 -93.2301 5 -92.8941
6 -93.0081 7 -92.7685 8 -92.6872 9 -92.6308 10 -80.0725
11 -40.1018 12 -40.0482 13 -40.1489 14 -39.9961 15 -40.0120
16 -40.1308 17 -40.2604 18 -40.1571 19 -44.4104 20 -39.6808
21 -39.7074 22 -39.9861 23 -39.8253 24 -39.8199 25 -39.7441
26 -39.8023 27 -39.7909 28 -42.9390 29 -42.8395
E-fermi : -5.0862 XC(G=0): -1.8804 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4414 2.00000
2 -20.3978 2.00000
3 -20.1031 2.00000
4 -19.6236 2.00000
5 -13.4849 2.00000
6 -12.9872 2.00000
7 -12.7986 2.00000
8 -12.6898 2.00000
9 -12.1390 2.00000
10 -11.4151 2.00000
11 -11.2465 2.00000
12 -10.7064 2.00000
13 -9.4064 2.00000
14 -9.2731 2.00000
15 -9.0522 2.00000
16 -8.8908 2.00000
17 -8.6694 2.00000
18 -8.4483 2.00000
19 -8.1455 2.00000
20 -8.0433 2.00000
21 -7.7957 2.00000
22 -7.6403 2.00000
23 -7.4113 2.00000
24 -7.3151 2.00000
25 -7.2710 2.00000
26 -7.2136 2.00000
27 -7.1389 2.00000
28 -6.9672 2.00000
29 -6.8006 2.00000
30 -5.7757 2.00001
31 -5.5025 2.01218
32 -5.2494 1.98820
33 -0.5709 -0.00000
34 -0.2952 -0.00000
35 -0.0445 -0.00000
36 0.0432 -0.00000
37 0.1348 -0.00000
38 0.4366 0.00000
39 0.5099 0.00000
40 0.6581 0.00000
41 0.7160 0.00000
42 0.8021 0.00000
43 0.8656 0.00000
44 0.9436 0.00000
45 1.0561 0.00000
46 1.1420 0.00000
47 1.2003 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4413 2.00000
2 -20.3978 2.00000
3 -20.1030 2.00000
4 -19.6236 2.00000
5 -13.4849 2.00000
6 -12.9872 2.00000
7 -12.7986 2.00000
8 -12.6897 2.00000
9 -12.1389 2.00000
10 -11.4148 2.00000
11 -11.2463 2.00000
12 -10.7063 2.00000
13 -9.4063 2.00000
14 -9.2730 2.00000
15 -9.0521 2.00000
16 -8.8907 2.00000
17 -8.6693 2.00000
18 -8.4482 2.00000
19 -8.1454 2.00000
20 -8.0433 2.00000
21 -7.7958 2.00000
22 -7.6403 2.00000
23 -7.4111 2.00000
24 -7.3151 2.00000
25 -7.2709 2.00000
26 -7.2135 2.00000
27 -7.1387 2.00000
28 -6.9670 2.00000
29 -6.8006 2.00000
30 -5.7755 2.00001
31 -5.5022 2.01224
32 -5.2493 1.98782
33 -0.5750 -0.00000
34 -0.2140 -0.00000
35 -0.0387 -0.00000
36 0.0753 -0.00000
37 0.1268 -0.00000
38 0.4496 0.00000
39 0.4883 0.00000
40 0.6603 0.00000
41 0.7404 0.00000
42 0.7935 0.00000
43 0.8930 0.00000
44 0.9355 0.00000
45 0.9654 0.00000
46 1.0188 0.00000
47 1.1214 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4413 2.00000
2 -20.3977 2.00000
3 -20.1030 2.00000
4 -19.6236 2.00000
5 -13.4848 2.00000
6 -12.9872 2.00000
7 -12.7985 2.00000
8 -12.6897 2.00000
9 -12.1389 2.00000
10 -11.4149 2.00000
11 -11.2463 2.00000
12 -10.7063 2.00000
13 -9.4063 2.00000
14 -9.2731 2.00000
15 -9.0521 2.00000
16 -8.8906 2.00000
17 -8.6693 2.00000
18 -8.4483 2.00000
19 -8.1455 2.00000
20 -8.0432 2.00000
21 -7.7956 2.00000
22 -7.6403 2.00000
23 -7.4112 2.00000
24 -7.3151 2.00000
25 -7.2710 2.00000
26 -7.2136 2.00000
27 -7.1389 2.00000
28 -6.9671 2.00000
29 -6.8005 2.00000
30 -5.7753 2.00001
31 -5.5020 2.01229
32 -5.2492 1.98765
33 -0.5780 -0.00000
34 -0.2761 -0.00000
35 0.0050 -0.00000
36 0.0915 -0.00000
37 0.1598 -0.00000
38 0.3677 0.00000
39 0.5389 0.00000
40 0.5974 0.00000
41 0.6928 0.00000
42 0.7537 0.00000
43 0.8819 0.00000
44 0.9765 0.00000
45 1.0310 0.00000
46 1.1485 0.00000
47 1.1750 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4412 2.00000
2 -20.3977 2.00000
3 -20.1030 2.00000
4 -19.6235 2.00000
5 -13.4848 2.00000
6 -12.9871 2.00000
7 -12.7984 2.00000
8 -12.6897 2.00000
9 -12.1389 2.00000
10 -11.4147 2.00000
11 -11.2462 2.00000
12 -10.7061 2.00000
13 -9.4062 2.00000
14 -9.2729 2.00000
15 -9.0521 2.00000
16 -8.8906 2.00000
17 -8.6692 2.00000
18 -8.4482 2.00000
19 -8.1453 2.00000
20 -8.0432 2.00000
21 -7.7958 2.00000
22 -7.6403 2.00000
23 -7.4110 2.00000
24 -7.3150 2.00000
25 -7.2709 2.00000
26 -7.2136 2.00000
27 -7.1388 2.00000
28 -6.9671 2.00000
29 -6.8005 2.00000
30 -5.7753 2.00001
31 -5.5019 2.01231
32 -5.2491 1.98725
33 -0.5813 -0.00000
34 -0.2074 -0.00000
35 0.0017 -0.00000
36 0.0993 -0.00000
37 0.2209 -0.00000
38 0.4155 0.00000
39 0.5016 0.00000
40 0.6126 0.00000
41 0.6723 0.00000
42 0.8314 0.00000
43 0.8506 0.00000
44 0.9394 0.00000
45 1.0078 0.00000
46 1.0196 0.00000
47 1.0749 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.781 -0.014 -0.006 -12.835 -0.021
0.000 0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.528 -3.447 -0.021 0.010 0.006 0.004 -0.005 -0.002
-3.447 1.656 0.030 -0.004 -0.002 -0.004 0.003 0.002
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.010 -0.004 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.006 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2146.32921 -225.30063 -238.64511 229.83090 -63.40854 12.35324
Hartree 2490.72675 484.75036 447.11368 131.47491 -50.19639 3.82515
E(xc) -230.19784 -230.92712 -230.83834 0.21297 -0.00886 0.11599
Local -5277.01504 -914.20624 -861.69678 -357.32082 114.94583 -10.97617
n-local 108.60384 106.85588 104.63892 1.32676 0.64229 0.25920
augment -20.33282 -20.08479 -20.94573 0.05853 0.18262 -0.26971
Kinetic 773.82669 790.07318 791.63250 -5.37913 -2.18628 -5.39076
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5899217 -3.3700596 -3.2715743 0.2041137 -0.0293292 -0.0830720
in kB -1.9210713 -2.4997375 -2.4266862 0.1514011 -0.0217549 -0.0616186
external PRESSURE = -2.2824983 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
-----------------------------------------------------------------------------------------------
0.348E+02 0.214E+02 -.148E+02 -.347E+02 -.200E+02 0.149E+02 -.885E-01 -.144E+01 -.967E-01 0.115E-01 -.217E-02 -.362E-02
-.316E+02 -.105E+02 -.257E+02 0.305E+02 0.114E+02 0.245E+02 0.103E+01 -.860E+00 0.128E+01 -.724E-02 0.411E-02 0.311E-02
0.599E+02 0.355E+02 0.608E+02 -.530E+02 -.360E+02 -.545E+02 -.689E+01 0.544E+00 -.634E+01 -.739E-02 0.588E-02 0.120E-02
0.108E+02 -.919E+02 -.993E+02 -.114E+02 0.930E+02 0.101E+03 0.561E+00 -.109E+01 -.220E+01 0.675E-02 -.473E-03 -.310E-02
0.990E+02 -.659E+01 0.234E+02 -.101E+03 0.686E+01 -.234E+02 0.235E+01 -.271E+00 0.576E-01 -.114E-02 0.435E-04 -.161E-02
-.262E+02 0.135E+03 -.129E+02 0.267E+02 -.137E+03 0.131E+02 -.513E+00 0.205E+01 -.216E+00 0.287E-02 0.257E-03 -.526E-03
-.544E+02 0.214E+01 0.120E+03 0.544E+02 -.252E+01 -.122E+03 0.113E-01 0.382E+00 0.210E+01 -.177E-02 0.145E-02 0.238E-03
-.863E+02 -.599E+02 -.366E+02 0.882E+02 0.602E+02 0.370E+02 -.184E+01 -.303E+00 -.385E+00 -.108E-02 0.133E-02 0.139E-02
0.444E+02 0.492E+02 -.123E+03 -.450E+02 -.499E+02 0.125E+03 0.522E+00 0.634E+00 -.234E+01 -.126E-02 0.940E-03 -.334E-03
-.113E+03 -.954E+02 0.777E+02 0.149E+03 0.903E+02 -.645E+02 -.353E+02 0.509E+01 -.132E+02 0.243E-01 -.137E-02 0.216E-02
0.197E+02 -.457E+02 -.141E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.384E+00 0.467E-03 0.247E-03 -.652E-04
-.205E+02 -.688E+01 -.457E+02 0.224E+02 0.640E+01 0.482E+02 -.187E+01 0.481E+00 -.252E+01 0.733E-03 -.191E-03 -.651E-03
0.182E+02 -.383E+02 0.417E+01 -.190E+02 0.412E+02 -.422E+01 0.801E+00 -.299E+01 0.451E-01 -.115E-03 0.125E-03 -.319E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.225E+01 -.814E-04 -.983E-04 0.117E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.805E+00 0.128E+01 0.266E+01 0.128E-03 0.250E-04 -.262E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.559E+00 0.233E+01 0.376E-03 0.257E-03 0.140E-03
0.208E+02 0.408E+02 0.326E+00 -.231E+02 -.428E+02 -.480E+00 0.234E+01 0.200E+01 0.157E+00 0.362E-03 -.220E-03 -.121E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 0.451E-03 0.136E-03 -.281E-03
0.233E+02 -.356E+02 0.962E+02 -.260E+02 0.377E+02 -.104E+03 0.273E+01 -.204E+01 0.751E+01 0.285E-02 -.101E-02 0.333E-02
-.114E+02 -.335E+02 0.359E+02 0.121E+02 0.360E+02 -.374E+02 -.780E+00 -.250E+01 0.159E+01 -.389E-03 0.315E-03 -.256E-04
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 -.417E-04 -.978E-04 -.223E-03
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.509E+00 0.261E+01 -.216E-03 0.339E-03 -.200E-04
-.223E+02 0.180E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 -.313E-03 0.142E-03 0.312E-03
-.435E+01 -.403E+02 -.223E+02 0.409E+01 0.430E+02 0.238E+02 0.244E+00 -.266E+01 -.146E+01 -.386E-03 -.592E-04 0.180E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.465E+00 -.169E-03 0.783E-04 -.210E-03
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.345E+01 0.471E+02 -.170E+01 -.255E+00 -.249E+01 -.151E-03 0.162E-03 -.203E-04
0.881E+01 0.443E+02 -.134E+02 -.953E+01 -.473E+02 0.130E+02 0.713E+00 0.295E+01 0.366E+00 -.330E-03 0.121E-03 0.833E-04
0.331E+02 0.703E+02 0.389E+02 -.359E+02 -.764E+02 -.417E+02 0.279E+01 0.611E+01 0.278E+01 -.584E-03 0.845E-03 0.252E-03
0.508E+02 -.477E+02 0.104E+01 -.558E+02 0.528E+02 -.252E-01 0.504E+01 -.511E+01 -.102E+01 0.461E-05 -.191E-03 -.926E-05
-----------------------------------------------------------------------------------------------
0.308E+02 -.423E+01 0.150E+02 -.128E-12 -.497E-13 -.557E-13 -.309E+02 0.421E+01 -.149E+02 0.281E-01 0.109E-01 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79179 5.86191 6.26222 0.061740 -0.005040 -0.006244
11.68053 5.60914 6.56464 -0.038134 -0.000974 0.007559
9.41725 5.08786 4.96070 -0.044403 0.032566 0.009919
4.81849 7.24211 6.51655 -0.000316 -0.008797 0.000030
2.06762 5.98809 5.97711 -0.021977 -0.003319 -0.005303
4.45492 4.23726 6.33494 -0.004698 0.005836 -0.000779
11.10755 5.38823 4.92790 0.004584 0.001098 0.001182
13.22523 6.33182 6.91735 0.005391 0.003081 0.013800
10.72849 4.98444 7.89433 -0.003394 -0.004631 0.001158
5.91410 7.48472 5.28777 -0.001236 0.003526 -0.033133
3.92895 8.42690 6.69173 0.011358 -0.002233 -0.003581
5.69583 7.00810 7.69471 0.011823 -0.001427 -0.004942
1.69580 7.43250 5.95531 0.010827 0.005457 -0.003695
1.32183 5.28871 7.06168 0.004935 -0.000454 -0.005022
1.68790 5.36147 4.67400 0.013237 0.001559 -0.007001
5.38466 3.96609 5.19714 0.004924 -0.000832 -0.000464
3.30654 3.28502 6.25457 0.010598 -0.003880 0.002664
5.19540 4.02946 7.61411 0.015436 -0.001242 0.000531
5.56313 7.72335 4.41371 0.022671 -0.008702 0.028834
11.49145 6.61374 4.16210 -0.004492 -0.001442 0.004499
11.71925 4.18586 4.28367 -0.013077 -0.003629 0.000091
13.93683 6.57021 5.62130 0.002386 -0.007956 0.006423
14.05020 5.41920 7.76017 -0.014678 0.008511 0.021480
13.10166 7.63876 7.63405 -0.013973 0.006888 -0.004789
9.47290 5.75890 8.12170 -0.012934 -0.005479 -0.007125
11.58729 5.12453 9.11387 -0.016723 -0.000003 -0.000451
10.38423 3.54259 7.71430 -0.004432 -0.001425 -0.002242
9.02649 4.23816 4.56677 -0.003312 0.012565 -0.007533
8.71020 5.80649 5.09865 0.017874 -0.019621 -0.005864
-----------------------------------------------------------------------------------
total drift: -0.015566 -0.006804 0.013781
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5017080820 eV
energy without entropy= -134.5169916641 energy(sigma->0) = -134.50680261
d Force = 0.5923402E-03[ 0.569E-03, 0.616E-03] d Energy = 0.6304886E-03-0.381E-04
d Force = 0.1941759E-01[ 0.192E-01, 0.196E-01] d Ewald = 0.1941762E-01-0.290E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.773E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.9854
eigenvalue spectrum of G is 41.3803 12.3661 12.3661 3.0624 3.0624 3.1914 3.1914 0.8518 2.0251 2.0251
2.0245 1.1666 1.1666 1.2849 0.6155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5358208E-03 (-0.6156290E-02)
number of electron 64.0000019 magnetization
augmentation part 0.4915418 magnetization
free energy = -0.134502243456E+03 energy without entropy= -0.134517491098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9703707E-04 (-0.1270150E-03)
number of electron 64.0000019 magnetization
augmentation part 0.4918607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
0.9342
free energy = -0.134502340493E+03 energy without entropy= -0.134517541309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) : 0.9633981E-05 (-0.2627853E-05)
number of electron 64.0000019 magnetization
augmentation part 0.4918607 magnetization
free energy = -0.134502330859E+03 energy without entropy= -0.134517548088E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3331 2 -71.9437 3 -72.2328 4 -93.2303 5 -92.8939
6 -93.0080 7 -92.7679 8 -92.6868 9 -92.6310 10 -80.0803
11 -40.1000 12 -40.0504 13 -40.1485 14 -39.9932 15 -40.0119
16 -40.1320 17 -40.2602 18 -40.1571 19 -44.4137 20 -39.6800
21 -39.7053 22 -39.9822 23 -39.8242 24 -39.8219 25 -39.7471
26 -39.8011 27 -39.7931 28 -42.9405 29 -42.8432
E-fermi : -5.0860 XC(G=0): -1.8810 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4464 2.00000
2 -20.3994 2.00000
3 -20.1019 2.00000
4 -19.6225 2.00000
5 -13.4877 2.00000
6 -12.9864 2.00000
7 -12.7988 2.00000
8 -12.6888 2.00000
9 -12.1404 2.00000
10 -11.4165 2.00000
11 -11.2470 2.00000
12 -10.7072 2.00000
13 -9.4064 2.00000
14 -9.2725 2.00000
15 -9.0526 2.00000
16 -8.8906 2.00000
17 -8.6699 2.00000
18 -8.4476 2.00000
19 -8.1469 2.00000
20 -8.0427 2.00000
21 -7.7967 2.00000
22 -7.6396 2.00000
23 -7.4110 2.00000
24 -7.3162 2.00000
25 -7.2708 2.00000
26 -7.2137 2.00000
27 -7.1406 2.00000
28 -6.9667 2.00000
29 -6.8020 2.00000
30 -5.7752 2.00001
31 -5.5036 2.01192
32 -5.2494 1.98846
33 -0.5707 -0.00000
34 -0.2954 -0.00000
35 -0.0450 -0.00000
36 0.0440 -0.00000
37 0.1356 -0.00000
38 0.4366 0.00000
39 0.5103 0.00000
40 0.6576 0.00000
41 0.7158 0.00000
42 0.8025 0.00000
43 0.8653 0.00000
44 0.9416 0.00000
45 1.0566 0.00000
46 1.1415 0.00000
47 1.2001 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4463 2.00000
2 -20.3993 2.00000
3 -20.1019 2.00000
4 -19.6225 2.00000
5 -13.4876 2.00000
6 -12.9864 2.00000
7 -12.7988 2.00000
8 -12.6887 2.00000
9 -12.1403 2.00000
10 -11.4162 2.00000
11 -11.2469 2.00000
12 -10.7070 2.00000
13 -9.4063 2.00000
14 -9.2724 2.00000
15 -9.0526 2.00000
16 -8.8905 2.00000
17 -8.6698 2.00000
18 -8.4475 2.00000
19 -8.1468 2.00000
20 -8.0427 2.00000
21 -7.7968 2.00000
22 -7.6396 2.00000
23 -7.4108 2.00000
24 -7.3161 2.00000
25 -7.2707 2.00000
26 -7.2135 2.00000
27 -7.1404 2.00000
28 -6.9665 2.00000
29 -6.8021 2.00000
30 -5.7750 2.00001
31 -5.5033 2.01198
32 -5.2492 1.98808
33 -0.5747 -0.00000
34 -0.2140 -0.00000
35 -0.0392 -0.00000
36 0.0755 -0.00000
37 0.1275 -0.00000
38 0.4492 0.00000
39 0.4883 0.00000
40 0.6603 0.00000
41 0.7405 0.00000
42 0.7947 0.00000
43 0.8927 0.00000
44 0.9362 0.00000
45 0.9655 0.00000
46 1.0186 0.00000
47 1.1211 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4463 2.00000
2 -20.3993 2.00000
3 -20.1019 2.00000
4 -19.6225 2.00000
5 -13.4876 2.00000
6 -12.9864 2.00000
7 -12.7987 2.00000
8 -12.6887 2.00000
9 -12.1403 2.00000
10 -11.4164 2.00000
11 -11.2469 2.00000
12 -10.7070 2.00000
13 -9.4063 2.00000
14 -9.2725 2.00000
15 -9.0525 2.00000
16 -8.8905 2.00000
17 -8.6698 2.00000
18 -8.4476 2.00000
19 -8.1468 2.00000
20 -8.0427 2.00000
21 -7.7966 2.00000
22 -7.6396 2.00000
23 -7.4108 2.00000
24 -7.3162 2.00000
25 -7.2708 2.00000
26 -7.2137 2.00000
27 -7.1405 2.00000
28 -6.9667 2.00000
29 -6.8019 2.00000
30 -5.7748 2.00001
31 -5.5030 2.01203
32 -5.2492 1.98792
33 -0.5779 -0.00000
34 -0.2760 -0.00000
35 0.0049 -0.00000
36 0.0918 -0.00000
37 0.1608 -0.00000
38 0.3658 0.00000
39 0.5396 0.00000
40 0.5978 0.00000
41 0.6927 0.00000
42 0.7539 0.00000
43 0.8818 0.00000
44 0.9775 0.00000
45 1.0305 0.00000
46 1.1483 0.00000
47 1.1739 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4462 2.00000
2 -20.3993 2.00000
3 -20.1018 2.00000
4 -19.6224 2.00000
5 -13.4875 2.00000
6 -12.9863 2.00000
7 -12.7987 2.00000
8 -12.6887 2.00000
9 -12.1403 2.00000
10 -11.4161 2.00000
11 -11.2468 2.00000
12 -10.7068 2.00000
13 -9.4062 2.00000
14 -9.2723 2.00000
15 -9.0525 2.00000
16 -8.8904 2.00000
17 -8.6697 2.00000
18 -8.4475 2.00000
19 -8.1466 2.00000
20 -8.0426 2.00000
21 -7.7968 2.00000
22 -7.6396 2.00000
23 -7.4107 2.00000
24 -7.3161 2.00000
25 -7.2707 2.00000
26 -7.2137 2.00000
27 -7.1404 2.00000
28 -6.9666 2.00000
29 -6.8020 2.00000
30 -5.7748 2.00001
31 -5.5029 2.01205
32 -5.2490 1.98752
33 -0.5811 -0.00000
34 -0.2073 -0.00000
35 0.0016 -0.00000
36 0.0999 -0.00000
37 0.2212 -0.00000
38 0.4138 0.00000
39 0.5017 0.00000
40 0.6135 0.00000
41 0.6724 0.00000
42 0.8293 0.00000
43 0.8512 0.00000
44 0.9401 0.00000
45 1.0081 0.00000
46 1.0195 0.00000
47 1.0750 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.528 -3.447 -0.021 0.012 0.006 0.005 -0.005 -0.003
-3.447 1.656 0.030 -0.006 -0.002 -0.004 0.003 0.002
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.012 -0.006 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.006 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.90305 -225.13959 -238.30960 229.64569 -63.36031 12.52458
Hartree 2490.45655 484.92729 447.34503 131.29957 -50.21314 3.93936
E(xc) -230.19696 -230.92693 -230.83635 0.21315 -0.00843 0.11621
Local -5276.30744 -914.55233 -862.22091 -356.95436 114.94020 -11.25140
n-local 108.58429 106.85665 104.62610 1.32482 0.64808 0.26007
augment -20.32892 -20.08105 -20.94356 0.05810 0.18164 -0.26952
Kinetic 773.86280 790.11126 791.62590 -5.38273 -2.21329 -5.39581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5573494 -3.3354146 -3.2441120 0.2042467 -0.0252505 -0.0765058
in kB -1.8969107 -2.4740397 -2.4063161 0.1514997 -0.0187295 -0.0567481
external PRESSURE = -2.2590888 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.214E+02 -.147E+02 -.347E+02 -.200E+02 0.148E+02 -.821E-01 -.144E+01 -.804E-01 -.301E-01 0.346E-02 0.163E-01
-.316E+02 -.106E+02 -.257E+02 0.306E+02 0.115E+02 0.245E+02 0.103E+01 -.873E+00 0.128E+01 0.297E-01 -.841E-02 -.541E-02
0.598E+02 0.355E+02 0.608E+02 -.529E+02 -.360E+02 -.545E+02 -.690E+01 0.559E+00 -.635E+01 0.181E-01 -.111E-01 0.623E-03
0.109E+02 -.919E+02 -.993E+02 -.114E+02 0.930E+02 0.102E+03 0.566E+00 -.110E+01 -.220E+01 -.738E-02 0.151E-02 0.388E-02
0.991E+02 -.659E+01 0.233E+02 -.101E+03 0.686E+01 -.234E+02 0.235E+01 -.274E+00 0.619E-01 -.415E-02 -.118E-03 0.437E-02
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.503E+00 0.205E+01 -.215E+00 -.617E-02 0.320E-03 0.191E-02
-.545E+02 0.216E+01 0.120E+03 0.545E+02 -.254E+01 -.122E+03 0.117E-01 0.382E+00 0.210E+01 0.666E-02 -.151E-02 -.740E-03
-.864E+02 -.598E+02 -.366E+02 0.882E+02 0.602E+02 0.370E+02 -.185E+01 -.305E+00 -.389E+00 0.578E-02 -.303E-02 -.456E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.515E+00 0.636E+00 -.235E+01 0.513E-02 -.827E-03 0.110E-02
-.113E+03 -.955E+02 0.776E+02 0.149E+03 0.904E+02 -.645E+02 -.352E+02 0.508E+01 -.132E+02 -.295E-01 0.423E-03 0.391E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.384E+00 -.215E-02 0.153E-04 0.676E-03
-.205E+02 -.689E+01 -.457E+02 0.224E+02 0.640E+01 0.482E+02 -.187E+01 0.481E+00 -.252E+01 -.232E-02 0.381E-03 0.108E-02
0.183E+02 -.382E+02 0.416E+01 -.190E+02 0.412E+02 -.421E+01 0.801E+00 -.299E+01 0.443E-01 -.210E-02 -.691E-03 0.894E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.225E+01 -.225E-02 0.102E-02 -.231E-04
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.164E+02 -.410E+02 0.805E+00 0.128E+01 0.266E+01 -.232E-02 -.548E-05 0.157E-02
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.560E+00 0.233E+01 -.137E-02 0.976E-03 -.246E-03
0.208E+02 0.408E+02 0.309E+00 -.231E+02 -.428E+02 -.462E+00 0.234E+01 0.200E+01 0.156E+00 -.167E-02 0.244E-03 -.456E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 -.214E-02 0.274E-04 0.818E-03
0.233E+02 -.356E+02 0.963E+02 -.260E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.751E+01 -.306E-02 0.837E-03 -.194E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.374E+02 -.781E+00 -.250E+01 0.160E+01 0.158E-02 0.852E-04 0.175E-03
-.204E+02 0.357E+02 0.309E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 0.209E-02 0.379E-03 -.341E-03
-.190E+02 -.147E+02 0.281E+02 0.205E+02 0.152E+02 -.307E+02 -.143E+01 -.506E+00 0.261E+01 0.644E-03 0.713E-03 -.791E-03
-.223E+02 0.180E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 0.366E-02 -.263E-03 -.382E-02
-.436E+01 -.403E+02 -.223E+02 0.410E+01 0.430E+02 0.237E+02 0.244E+00 -.267E+01 -.146E+01 0.278E-02 -.115E-02 -.141E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.466E+00 0.202E-02 0.114E-02 0.287E-03
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.344E+01 0.471E+02 -.171E+01 -.256E+00 -.249E+01 0.169E-02 -.336E-03 0.173E-03
0.878E+01 0.443E+02 -.134E+02 -.950E+01 -.473E+02 0.130E+02 0.711E+00 0.296E+01 0.367E+00 0.130E-02 -.151E-04 0.206E-03
0.331E+02 0.703E+02 0.390E+02 -.359E+02 -.764E+02 -.417E+02 0.279E+01 0.611E+01 0.279E+01 0.202E-02 -.244E-02 -.268E-03
0.507E+02 -.477E+02 0.102E+01 -.558E+02 0.528E+02 0.241E-02 0.504E+01 -.511E+01 -.103E+01 0.148E-03 0.829E-03 0.128E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.418E+01 0.149E+02 -.426E-13 -.213E-13 0.517E-13 -.308E+02 0.420E+01 -.149E+02 -.133E-01 -.175E-01 0.198E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79331 5.86178 6.26137 0.068979 -0.003647 -0.007730
11.67902 5.60966 6.56489 -0.041963 -0.000110 0.009169
9.41621 5.08845 4.96053 -0.053652 0.038771 0.011521
4.81990 7.24202 6.51628 -0.003015 -0.010845 -0.001319
2.06898 5.98810 5.97656 -0.024867 -0.005002 -0.003539
4.45594 4.23704 6.33470 -0.001487 0.007330 0.000807
11.10648 5.38843 4.92802 0.007547 0.000523 0.001619
13.22384 6.33208 6.91849 0.004829 0.000719 0.009570
10.72702 4.98418 7.89438 -0.000163 -0.001573 -0.003203
5.91527 7.48480 5.28749 0.020056 0.003081 -0.029156
3.93027 8.42663 6.69154 0.011257 -0.001608 -0.003442
5.69720 7.00797 7.69435 0.012881 -0.002306 -0.003920
1.69732 7.43250 5.95505 0.010222 0.005839 -0.003921
1.32334 5.28839 7.06116 0.004492 0.000334 -0.006179
1.68932 5.36168 4.67333 0.012643 0.001441 -0.006935
5.38557 3.96504 5.19691 0.003997 -0.001136 0.000263
3.30748 3.28516 6.25489 0.008051 -0.006246 0.002739
5.19674 4.02956 7.61389 0.014038 -0.001126 -0.001197
5.56467 7.72300 4.41339 0.019942 -0.007361 0.024570
11.49102 6.61349 4.16186 -0.005245 -0.000984 0.004909
11.71792 4.18573 4.28406 -0.014403 -0.003443 0.000825
13.93691 6.56884 5.62289 0.001080 -0.008118 0.007935
14.04732 5.41970 7.76306 -0.014907 0.009026 0.022188
13.09997 7.63975 7.63361 -0.015009 0.008034 -0.003490
9.47114 5.75813 8.12180 -0.014619 -0.006234 -0.007004
11.58597 5.12481 9.11369 -0.018196 -0.000653 0.001330
10.38381 3.54223 7.71413 -0.006479 -0.003368 -0.002134
9.02526 4.23929 4.56583 -0.005016 0.009962 -0.008005
8.70931 5.80718 5.09890 0.019007 -0.021297 -0.006270
-----------------------------------------------------------------------------------
total drift: 0.002157 -0.001575 0.009940
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5023308595 eV
energy without entropy= -134.5175480884 energy(sigma->0) = -134.50740327
d Force = 0.6070040E-03[ 0.627E-03, 0.587E-03] d Energy = 0.6227775E-03-0.158E-04
d Force =-0.7038570E-01[-0.706E-01,-0.701E-01] d Ewald =-0.7038581E-01 0.112E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.909E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.8136
eigenvalue spectrum of G is 33.8266 14.3044 9.7776 9.7776 2.6953 2.6953 2.2200 2.2200 1.3018 2.3981
2.3981 1.3456 1.3456 0.3485 0.5502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) : 0.4645663E-04 (-0.9690767E-03)
number of electron 64.0000018 magnetization
augmentation part 0.4916966 magnetization
free energy = -0.134502294037E+03 energy without entropy= -0.134517565512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1327569E-04 (-0.1796036E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4916423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7803
0.7803
free energy = -0.134502307313E+03 energy without entropy= -0.134517571761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.1764197E-05 (-0.5747373E-06)
number of electron 64.0000018 magnetization
augmentation part 0.4916423 magnetization
free energy = -0.134502305548E+03 energy without entropy= -0.134517563197E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3333 2 -71.9441 3 -72.2307 4 -93.2295 5 -92.8949
6 -93.0078 7 -92.7673 8 -92.6879 9 -92.6302 10 -80.0780
11 -40.1015 12 -40.0493 13 -40.1497 14 -39.9976 15 -40.0117
16 -40.1299 17 -40.2613 18 -40.1564 19 -44.4123 20 -39.6795
21 -39.7066 22 -39.9857 23 -39.8264 24 -39.8220 25 -39.7443
26 -39.8015 27 -39.7924 28 -42.9395 29 -42.8403
E-fermi : -5.0862 XC(G=0): -1.8801 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4449 2.00000
2 -20.3988 2.00000
3 -20.1017 2.00000
4 -19.6221 2.00000
5 -13.4867 2.00000
6 -12.9864 2.00000
7 -12.7983 2.00000
8 -12.6891 2.00000
9 -12.1401 2.00000
10 -11.4155 2.00000
11 -11.2465 2.00000
12 -10.7070 2.00000
13 -9.4055 2.00000
14 -9.2728 2.00000
15 -9.0525 2.00000
16 -8.8907 2.00000
17 -8.6695 2.00000
18 -8.4478 2.00000
19 -8.1465 2.00000
20 -8.0428 2.00000
21 -7.7966 2.00000
22 -7.6399 2.00000
23 -7.4111 2.00000
24 -7.3164 2.00000
25 -7.2704 2.00000
26 -7.2136 2.00000
27 -7.1403 2.00000
28 -6.9670 2.00000
29 -6.8022 2.00000
30 -5.7752 2.00001
31 -5.5029 2.01208
32 -5.2495 1.98830
33 -0.5707 -0.00000
34 -0.2955 -0.00000
35 -0.0452 -0.00000
36 0.0441 -0.00000
37 0.1360 -0.00000
38 0.4369 0.00000
39 0.5105 0.00000
40 0.6572 0.00000
41 0.7155 0.00000
42 0.8023 0.00000
43 0.8657 0.00000
44 0.9397 0.00000
45 1.0564 0.00000
46 1.1419 0.00000
47 1.1996 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4448 2.00000
2 -20.3987 2.00000
3 -20.1016 2.00000
4 -19.6221 2.00000
5 -13.4867 2.00000
6 -12.9864 2.00000
7 -12.7982 2.00000
8 -12.6891 2.00000
9 -12.1400 2.00000
10 -11.4153 2.00000
11 -11.2463 2.00000
12 -10.7069 2.00000
13 -9.4054 2.00000
14 -9.2727 2.00000
15 -9.0525 2.00000
16 -8.8907 2.00000
17 -8.6693 2.00000
18 -8.4477 2.00000
19 -8.1464 2.00000
20 -8.0428 2.00000
21 -7.7967 2.00000
22 -7.6400 2.00000
23 -7.4109 2.00000
24 -7.3163 2.00000
25 -7.2704 2.00000
26 -7.2135 2.00000
27 -7.1401 2.00000
28 -6.9668 2.00000
29 -6.8022 2.00000
30 -5.7750 2.00001
31 -5.5026 2.01214
32 -5.2493 1.98792
33 -0.5748 -0.00000
34 -0.2141 -0.00000
35 -0.0396 -0.00000
36 0.0757 -0.00000
37 0.1276 -0.00000
38 0.4491 0.00000
39 0.4885 0.00000
40 0.6603 0.00000
41 0.7403 0.00000
42 0.7962 0.00000
43 0.8927 0.00000
44 0.9365 0.00000
45 0.9659 0.00000
46 1.0182 0.00000
47 1.1205 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4448 2.00000
2 -20.3987 2.00000
3 -20.1016 2.00000
4 -19.6221 2.00000
5 -13.4866 2.00000
6 -12.9864 2.00000
7 -12.7982 2.00000
8 -12.6891 2.00000
9 -12.1400 2.00000
10 -11.4154 2.00000
11 -11.2464 2.00000
12 -10.7069 2.00000
13 -9.4054 2.00000
14 -9.2728 2.00000
15 -9.0525 2.00000
16 -8.8906 2.00000
17 -8.6693 2.00000
18 -8.4478 2.00000
19 -8.1465 2.00000
20 -8.0427 2.00000
21 -7.7965 2.00000
22 -7.6399 2.00000
23 -7.4110 2.00000
24 -7.3164 2.00000
25 -7.2705 2.00000
26 -7.2137 2.00000
27 -7.1402 2.00000
28 -6.9669 2.00000
29 -6.8021 2.00000
30 -5.7748 2.00001
31 -5.5024 2.01219
32 -5.2492 1.98776
33 -0.5779 -0.00000
34 -0.2760 -0.00000
35 0.0046 -0.00000
36 0.0916 -0.00000
37 0.1609 -0.00000
38 0.3651 0.00000
39 0.5402 0.00000
40 0.5983 0.00000
41 0.6930 0.00000
42 0.7538 0.00000
43 0.8821 0.00000
44 0.9789 0.00000
45 1.0295 0.00000
46 1.1485 0.00000
47 1.1739 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4447 2.00000
2 -20.3987 2.00000
3 -20.1016 2.00000
4 -19.6221 2.00000
5 -13.4866 2.00000
6 -12.9864 2.00000
7 -12.7981 2.00000
8 -12.6891 2.00000
9 -12.1400 2.00000
10 -11.4152 2.00000
11 -11.2463 2.00000
12 -10.7067 2.00000
13 -9.4053 2.00000
14 -9.2726 2.00000
15 -9.0524 2.00000
16 -8.8905 2.00000
17 -8.6693 2.00000
18 -8.4477 2.00000
19 -8.1463 2.00000
20 -8.0427 2.00000
21 -7.7967 2.00000
22 -7.6400 2.00000
23 -7.4108 2.00000
24 -7.3162 2.00000
25 -7.2704 2.00000
26 -7.2136 2.00000
27 -7.1401 2.00000
28 -6.9668 2.00000
29 -6.8021 2.00000
30 -5.7748 2.00001
31 -5.5023 2.01221
32 -5.2491 1.98736
33 -0.5812 -0.00000
34 -0.2074 -0.00000
35 0.0013 -0.00000
36 0.1004 -0.00000
37 0.2209 -0.00000
38 0.4134 0.00000
39 0.5016 0.00000
40 0.6140 0.00000
41 0.6726 0.00000
42 0.8277 0.00000
43 0.8515 0.00000
44 0.9408 0.00000
45 1.0079 0.00000
46 1.0193 0.00000
47 1.0753 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.021 0.010 0.007 0.005 -0.005 -0.003
-3.446 1.655 0.030 -0.005 -0.003 -0.004 0.003 0.002
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.010 -0.005 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.007 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.99037 -225.08886 -238.32910 229.63187 -63.48672 12.49430
Hartree 2490.61662 484.91818 447.29789 131.31490 -50.27404 3.90783
E(xc) -230.19789 -230.92722 -230.83695 0.21293 -0.00899 0.11643
Local -5276.58098 -914.58121 -862.16805 -356.97248 115.10840 -11.17876
n-local 108.58316 106.86195 104.63367 1.32421 0.64603 0.25978
augment -20.33031 -20.08415 -20.94502 0.05898 0.18260 -0.27007
Kinetic 773.86761 790.09003 791.61916 -5.37143 -2.19086 -5.41341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5821240 -3.3420025 -3.2591013 0.1989891 -0.0235654 -0.0839022
in kB -1.9152873 -2.4789262 -2.4174344 0.1475999 -0.0174796 -0.0622343
external PRESSURE = -2.2705493 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.214E+02 -.148E+02 -.347E+02 -.200E+02 0.148E+02 -.862E-01 -.145E+01 -.800E-01 0.380E-03 -.198E-02 -.647E-02
-.317E+02 -.106E+02 -.258E+02 0.306E+02 0.115E+02 0.245E+02 0.103E+01 -.871E+00 0.128E+01 -.657E-03 0.506E-02 0.126E-02
0.598E+02 0.356E+02 0.608E+02 -.530E+02 -.361E+02 -.543E+02 -.689E+01 0.579E+00 -.640E+01 -.139E-02 0.744E-02 -.242E-01
0.108E+02 -.919E+02 -.993E+02 -.114E+02 0.930E+02 0.102E+03 0.570E+00 -.110E+01 -.219E+01 0.941E-03 0.127E-02 0.155E-03
0.991E+02 -.659E+01 0.233E+02 -.101E+03 0.686E+01 -.234E+02 0.236E+01 -.274E+00 0.596E-01 -.406E-03 -.106E-03 -.119E-02
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.508E+00 0.205E+01 -.210E+00 -.544E-03 -.607E-04 -.219E-03
-.545E+02 0.217E+01 0.120E+03 0.544E+02 -.255E+01 -.122E+03 0.142E-01 0.378E+00 0.210E+01 -.339E-03 0.102E-02 -.309E-02
-.864E+02 -.599E+02 -.366E+02 0.882E+02 0.602E+02 0.370E+02 -.185E+01 -.309E+00 -.396E+00 0.679E-03 0.634E-03 0.164E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.520E+00 0.634E+00 -.234E+01 0.119E-02 0.381E-03 0.170E-02
-.113E+03 -.955E+02 0.777E+02 0.149E+03 0.903E+02 -.646E+02 -.352E+02 0.511E+01 -.132E+02 0.920E-02 0.184E-01 0.131E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.384E+00 -.177E-03 0.317E-03 0.230E-03
-.205E+02 -.689E+01 -.457E+02 0.224E+02 0.641E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 -.238E-03 0.949E-04 0.198E-04
0.183E+02 -.382E+02 0.417E+01 -.190E+02 0.412E+02 -.422E+01 0.801E+00 -.299E+01 0.452E-01 0.233E-04 0.254E-04 -.132E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 -.896E-04 -.157E-03 -.224E-03
0.162E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.128E+01 0.266E+01 0.100E-03 0.600E-04 -.121E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.559E+00 0.233E+01 0.187E-04 -.535E-03 -.427E-04
0.208E+02 0.408E+02 0.310E+00 -.231E+02 -.428E+02 -.463E+00 0.234E+01 0.200E+01 0.156E+00 -.225E-03 0.270E-03 -.173E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 -.181E-03 0.401E-03 -.301E-04
0.233E+02 -.357E+02 0.963E+02 -.260E+02 0.377E+02 -.104E+03 0.274E+01 -.204E+01 0.751E+01 0.554E-03 0.849E-03 0.730E-03
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.781E+00 -.250E+01 0.160E+01 -.139E-03 0.517E-04 -.603E-03
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 0.123E-03 0.111E-03 -.113E-03
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.505E+00 0.261E+01 0.312E-03 -.249E-03 0.495E-03
-.223E+02 0.180E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 -.199E-03 -.105E-03 0.650E-03
-.435E+01 -.403E+02 -.223E+02 0.410E+01 0.430E+02 0.237E+02 0.245E+00 -.267E+01 -.146E+01 -.968E-04 -.175E-03 0.476E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.465E+00 -.274E-03 0.177E-04 0.970E-03
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.344E+01 0.471E+02 -.170E+01 -.256E+00 -.249E+01 0.507E-03 0.306E-03 0.524E-04
0.878E+01 0.443E+02 -.134E+02 -.950E+01 -.473E+02 0.130E+02 0.712E+00 0.296E+01 0.367E+00 0.282E-03 -.319E-03 0.323E-03
0.331E+02 0.702E+02 0.390E+02 -.359E+02 -.763E+02 -.418E+02 0.279E+01 0.611E+01 0.279E+01 0.789E-04 0.979E-03 -.214E-02
0.507E+02 -.477E+02 0.108E+01 -.557E+02 0.528E+02 -.658E-01 0.504E+01 -.511E+01 -.102E+01 0.328E-04 0.243E-03 -.228E-02
-----------------------------------------------------------------------------------------------
0.308E+02 -.426E+01 0.150E+02 0.142E-13 0.568E-13 -.522E-13 -.308E+02 0.423E+01 -.150E+02 0.947E-02 0.343E-01 -.193E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79332 5.86180 6.26162 0.060432 -0.007769 -0.006265
11.67913 5.60952 6.56492 -0.033891 0.002036 0.009084
9.41623 5.08817 4.96158 -0.048369 0.036141 0.011883
4.81998 7.24189 6.51626 -0.001555 -0.009820 -0.001655
2.06887 5.98808 5.97682 -0.019101 -0.004157 -0.007099
4.45590 4.23695 6.33482 -0.000830 0.008795 0.000563
11.10648 5.38828 4.92818 0.005784 0.000869 0.001160
13.22405 6.33230 6.91831 -0.001495 -0.002616 0.005779
10.72706 4.98412 7.89427 -0.001211 -0.000236 -0.000839
5.91504 7.48425 5.28711 0.020857 0.007030 -0.031328
3.93044 8.42647 6.69129 0.009963 -0.000099 -0.002720
5.69740 7.00804 7.69430 0.012392 -0.002238 -0.004274
1.69730 7.43252 5.95505 0.009726 0.005313 -0.003163
1.32335 5.28846 7.06138 0.003182 -0.000361 -0.004749
1.68930 5.36166 4.67346 0.012450 0.001705 -0.005016
5.38543 3.96549 5.19687 0.004173 -0.001675 -0.000012
3.30758 3.28491 6.25498 0.007397 -0.005906 0.002520
5.19685 4.02921 7.61393 0.013304 -0.000879 -0.001501
5.56408 7.72324 4.41323 0.021974 -0.008463 0.027391
11.49091 6.61349 4.16215 -0.005171 -0.001293 0.004496
11.71778 4.18574 4.28383 -0.013561 -0.003956 0.001086
13.93669 6.56919 5.62240 0.000995 -0.008346 0.008953
14.04753 5.41989 7.76263 -0.012792 0.008246 0.022128
13.10007 7.63984 7.63342 -0.014461 0.009289 -0.002851
9.47135 5.75842 8.12129 -0.014407 -0.006565 -0.006371
11.58578 5.12466 9.11380 -0.017921 -0.000669 0.000553
10.38369 3.54227 7.71412 -0.006417 -0.004354 -0.002346
9.02529 4.23939 4.56610 -0.006386 0.008389 -0.010025
8.70963 5.80734 5.09894 0.014938 -0.018410 -0.005382
-----------------------------------------------------------------------------------
total drift: 0.000339 0.000094 0.010984
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5023055483 eV
energy without entropy= -134.5175631967 energy(sigma->0) = -134.50739143
d Force =-0.2269077E-04[-0.270E-04,-0.184E-04] d Energy =-0.2531116E-04 0.262E-05
d Force =-0.1185450E+00[-0.118E+00,-0.119E+00] d Ewald =-0.1185450E+00-0.258E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.775E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.8165
eigenvalue spectrum of G is 35.9613 14.4260 8.4246 8.4246 3.1355 3.5249 3.5249 2.6977 2.4422 1.2384
1.2384 0.0931 0.7441 0.6858 0.6858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.8225757E-03 (-0.8933034E-02)
number of electron 64.0000018 magnetization
augmentation part 0.4919962 magnetization
free energy = -0.134501484737E+03 energy without entropy= -0.134516749002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 391
total energy-change (2. order) :-0.1490157E-03 (-0.1935474E-03)
number of electron 64.0000018 magnetization
augmentation part 0.4919639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9381
0.9381
free energy = -0.134501633752E+03 energy without entropy= -0.134516939936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) : 0.1294827E-04 (-0.4226126E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4918502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
1.0514 2.0865
free energy = -0.134501620804E+03 energy without entropy= -0.134516905370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.4770884E-05 (-0.4783432E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4918502 magnetization
free energy = -0.134501616033E+03 energy without entropy= -0.134516846376E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3318 2 -71.9439 3 -72.2328 4 -93.2285 5 -92.8961
6 -93.0062 7 -92.7676 8 -92.6884 9 -92.6301 10 -80.0824
11 -40.1005 12 -40.0478 13 -40.1504 14 -39.9990 15 -40.0150
16 -40.1290 17 -40.2600 18 -40.1540 19 -44.4163 20 -39.6791
21 -39.7058 22 -39.9848 23 -39.8273 24 -39.8225 25 -39.7433
26 -39.8016 27 -39.7924 28 -42.9406 29 -42.8403
E-fermi : -5.0863 XC(G=0): -1.8806 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4491 2.00000
2 -20.3995 2.00000
3 -20.1007 2.00000
4 -19.6237 2.00000
5 -13.4894 2.00000
6 -12.9861 2.00000
7 -12.7991 2.00000
8 -12.6893 2.00000
9 -12.1418 2.00000
10 -11.4160 2.00000
11 -11.2477 2.00000
12 -10.7067 2.00000
13 -9.4070 2.00000
14 -9.2731 2.00000
15 -9.0529 2.00000
16 -8.8909 2.00000
17 -8.6691 2.00000
18 -8.4486 2.00000
19 -8.1472 2.00000
20 -8.0432 2.00000
21 -7.7974 2.00000
22 -7.6406 2.00000
23 -7.4104 2.00000
24 -7.3163 2.00000
25 -7.2700 2.00000
26 -7.2136 2.00000
27 -7.1405 2.00000
28 -6.9667 2.00000
29 -6.8022 2.00000
30 -5.7746 2.00001
31 -5.5036 2.01197
32 -5.2496 1.98841
33 -0.5700 -0.00000
34 -0.2941 -0.00000
35 -0.0450 -0.00000
36 0.0426 -0.00000
37 0.1354 -0.00000
38 0.4370 0.00000
39 0.5112 0.00000
40 0.6576 0.00000
41 0.7164 0.00000
42 0.8017 0.00000
43 0.8655 0.00000
44 0.9429 0.00000
45 1.0561 0.00000
46 1.1419 0.00000
47 1.2002 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4489 2.00000
2 -20.3994 2.00000
3 -20.1007 2.00000
4 -19.6237 2.00000
5 -13.4893 2.00000
6 -12.9861 2.00000
7 -12.7991 2.00000
8 -12.6893 2.00000
9 -12.1417 2.00000
10 -11.4157 2.00000
11 -11.2475 2.00000
12 -10.7066 2.00000
13 -9.4069 2.00000
14 -9.2730 2.00000
15 -9.0528 2.00000
16 -8.8909 2.00000
17 -8.6690 2.00000
18 -8.4486 2.00000
19 -8.1470 2.00000
20 -8.0432 2.00000
21 -7.7975 2.00000
22 -7.6406 2.00000
23 -7.4102 2.00000
24 -7.3162 2.00000
25 -7.2699 2.00000
26 -7.2135 2.00000
27 -7.1403 2.00000
28 -6.9665 2.00000
29 -6.8022 2.00000
30 -5.7744 2.00001
31 -5.5033 2.01203
32 -5.2495 1.98803
33 -0.5740 -0.00000
34 -0.2132 -0.00000
35 -0.0389 -0.00000
36 0.0760 -0.00000
37 0.1259 -0.00000
38 0.4501 0.00000
39 0.4887 0.00000
40 0.6602 0.00000
41 0.7408 0.00000
42 0.7936 0.00000
43 0.8931 0.00000
44 0.9352 0.00000
45 0.9671 0.00000
46 1.0189 0.00000
47 1.1216 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4490 2.00000
2 -20.3994 2.00000
3 -20.1007 2.00000
4 -19.6237 2.00000
5 -13.4893 2.00000
6 -12.9861 2.00000
7 -12.7990 2.00000
8 -12.6893 2.00000
9 -12.1417 2.00000
10 -11.4159 2.00000
11 -11.2476 2.00000
12 -10.7066 2.00000
13 -9.4069 2.00000
14 -9.2731 2.00000
15 -9.0528 2.00000
16 -8.8908 2.00000
17 -8.6690 2.00000
18 -8.4486 2.00000
19 -8.1471 2.00000
20 -8.0431 2.00000
21 -7.7973 2.00000
22 -7.6406 2.00000
23 -7.4103 2.00000
24 -7.3163 2.00000
25 -7.2700 2.00000
26 -7.2137 2.00000
27 -7.1405 2.00000
28 -6.9667 2.00000
29 -6.8021 2.00000
30 -5.7742 2.00001
31 -5.5030 2.01208
32 -5.2494 1.98786
33 -0.5771 -0.00000
34 -0.2749 -0.00000
35 0.0050 -0.00000
36 0.0911 -0.00000
37 0.1597 -0.00000
38 0.3683 0.00000
39 0.5387 0.00000
40 0.5981 0.00000
41 0.6925 0.00000
42 0.7541 0.00000
43 0.8817 0.00000
44 0.9762 0.00000
45 1.0302 0.00000
46 1.1484 0.00000
47 1.1755 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4489 2.00000
2 -20.3994 2.00000
3 -20.1007 2.00000
4 -19.6236 2.00000
5 -13.4892 2.00000
6 -12.9861 2.00000
7 -12.7989 2.00000
8 -12.6893 2.00000
9 -12.1417 2.00000
10 -11.4156 2.00000
11 -11.2475 2.00000
12 -10.7064 2.00000
13 -9.4068 2.00000
14 -9.2729 2.00000
15 -9.0528 2.00000
16 -8.8907 2.00000
17 -8.6690 2.00000
18 -8.4485 2.00000
19 -8.1469 2.00000
20 -8.0431 2.00000
21 -7.7975 2.00000
22 -7.6406 2.00000
23 -7.4101 2.00000
24 -7.3162 2.00000
25 -7.2699 2.00000
26 -7.2136 2.00000
27 -7.1404 2.00000
28 -6.9666 2.00000
29 -6.8021 2.00000
30 -5.7742 2.00001
31 -5.5029 2.01210
32 -5.2492 1.98747
33 -0.5803 -0.00000
34 -0.2068 -0.00000
35 0.0017 -0.00000
36 0.1002 -0.00000
37 0.2201 -0.00000
38 0.4162 0.00000
39 0.5021 0.00000
40 0.6120 0.00000
41 0.6721 0.00000
42 0.8316 0.00000
43 0.8508 0.00000
44 0.9389 0.00000
45 1.0076 0.00000
46 1.0195 0.00000
47 1.0744 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.022 0.011 0.008 0.005 -0.005 -0.003
-3.446 1.655 0.030 -0.005 -0.004 -0.004 0.003 0.002
-0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.011 -0.005 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.84295 -225.05789 -238.28412 230.06124 -63.44195 12.30939
Hartree 2490.54395 484.88588 447.32896 131.61835 -50.19672 3.82368
E(xc) -230.19893 -230.92926 -230.83951 0.21293 -0.00902 0.11603
Local -5276.35888 -914.56320 -862.23737 -357.68209 114.97115 -10.93986
n-local 108.56856 106.86481 104.62470 1.33129 0.64278 0.25816
augment -20.32564 -20.08210 -20.94322 0.05820 0.18294 -0.26903
Kinetic 773.90560 790.09140 791.64762 -5.38723 -2.17979 -5.38664
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5530970 -3.3210658 -3.2336561 0.2127010 -0.0306231 -0.0882578
in kB -1.8937566 -2.4633965 -2.3985604 0.1577707 -0.0227146 -0.0654651
external PRESSURE = -2.2519045 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.214E+02 -.147E+02 -.347E+02 -.200E+02 0.148E+02 -.827E-01 -.145E+01 -.789E-01 -.359E-02 0.776E-03 0.639E-03
-.316E+02 -.106E+02 -.257E+02 0.305E+02 0.115E+02 0.244E+02 0.102E+01 -.873E+00 0.129E+01 0.485E-02 -.236E-02 -.652E-03
0.599E+02 0.355E+02 0.609E+02 -.531E+02 -.360E+02 -.545E+02 -.691E+01 0.549E+00 -.632E+01 0.387E-02 -.401E-02 -.428E-02
0.108E+02 -.919E+02 -.994E+02 -.114E+02 0.930E+02 0.102E+03 0.569E+00 -.109E+01 -.219E+01 -.388E-02 0.629E-03 0.163E-02
0.989E+02 -.657E+01 0.233E+02 -.101E+03 0.684E+01 -.234E+02 0.237E+01 -.269E+00 0.595E-01 -.229E-03 0.350E-05 0.395E-03
-.262E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.498E+00 0.203E+01 -.209E+00 -.139E-02 -.306E-03 0.433E-05
-.544E+02 0.215E+01 0.120E+03 0.544E+02 -.253E+01 -.122E+03 0.207E-01 0.381E+00 0.209E+01 0.126E-02 -.130E-02 0.231E-03
-.863E+02 -.599E+02 -.366E+02 0.882E+02 0.602E+02 0.370E+02 -.185E+01 -.301E+00 -.390E+00 -.254E-03 -.127E-02 -.437E-03
0.445E+02 0.493E+02 -.123E+03 -.450E+02 -.499E+02 0.125E+03 0.516E+00 0.635E+00 -.234E+01 0.132E-02 -.582E-03 0.139E-03
-.113E+03 -.954E+02 0.777E+02 0.149E+03 0.903E+02 -.645E+02 -.352E+02 0.510E+01 -.132E+02 -.124E-01 0.379E-02 -.194E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.384E+00 -.121E-03 -.544E-04 -.101E-03
-.205E+02 -.689E+01 -.457E+02 0.224E+02 0.640E+01 0.482E+02 -.187E+01 0.481E+00 -.252E+01 -.213E-03 0.112E-03 0.304E-03
0.182E+02 -.383E+02 0.417E+01 -.190E+02 0.412E+02 -.422E+01 0.800E+00 -.299E+01 0.451E-01 0.839E-04 0.689E-04 0.860E-04
0.184E+02 0.180E+02 -.268E+02 -.199E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 -.108E-03 -.214E-04 0.209E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.128E+01 0.266E+01 -.498E-04 -.514E-04 -.472E-04
-.175E+02 0.264E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.558E+00 0.233E+01 -.758E-04 -.224E-03 -.171E-03
0.208E+02 0.408E+02 0.323E+00 -.231E+02 -.428E+02 -.477E+00 0.234E+01 0.200E+01 0.157E+00 -.211E-03 0.702E-04 0.554E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 -.341E-04 -.107E-03 0.851E-04
0.232E+02 -.356E+02 0.963E+02 -.259E+02 0.377E+02 -.104E+03 0.273E+01 -.204E+01 0.752E+01 -.166E-02 0.838E-03 -.235E-02
-.114E+02 -.335E+02 0.359E+02 0.121E+02 0.360E+02 -.374E+02 -.780E+00 -.250E+01 0.159E+01 0.150E-03 -.234E-03 -.150E-05
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.245E+01 0.133E+01 -.254E-03 -.357E-04 0.269E-03
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.509E+00 0.261E+01 0.422E-04 -.422E-03 0.134E-03
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 -.187E-03 -.456E-04 0.100E-03
-.435E+01 -.403E+02 -.223E+02 0.409E+01 0.430E+02 0.238E+02 0.244E+00 -.267E+01 -.146E+01 -.570E-04 0.873E-04 -.145E-03
0.280E+02 -.151E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.466E+00 0.631E-04 -.187E-03 0.107E-03
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.345E+01 0.471E+02 -.170E+01 -.256E+00 -.249E+01 -.400E-04 -.952E-04 -.874E-04
0.881E+01 0.443E+02 -.134E+02 -.953E+01 -.473E+02 0.130E+02 0.714E+00 0.296E+01 0.366E+00 0.221E-03 -.101E-03 -.994E-04
0.331E+02 0.703E+02 0.389E+02 -.359E+02 -.764E+02 -.416E+02 0.279E+01 0.612E+01 0.278E+01 0.275E-03 -.537E-03 -.411E-03
0.508E+02 -.477E+02 0.103E+01 -.558E+02 0.528E+02 -.169E-01 0.504E+01 -.510E+01 -.102E+01 -.225E-03 0.313E-03 -.179E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.420E+01 0.149E+02 0.213E-13 0.711E-14 -.222E-15 -.308E+02 0.421E+01 -.149E+02 -.129E-01 -.526E-02 -.670E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79199 5.86201 6.26173 0.047838 -0.002219 -0.009262
11.68045 5.60934 6.56460 -0.038424 0.002528 0.009212
9.41767 5.08751 4.96042 -0.058966 0.044834 0.016998
4.81813 7.24229 6.51660 -0.004307 -0.011675 0.003908
2.06701 5.98801 5.97692 -0.007035 -0.001184 -0.003784
4.45453 4.23757 6.33479 0.005112 0.001114 0.003468
11.10768 5.38806 4.92794 0.012959 0.002705 -0.005316
13.22535 6.33179 6.91785 0.001564 0.002031 0.004262
10.72898 4.98431 7.89426 -0.006095 0.001681 0.001831
5.91284 7.48481 5.28758 0.043742 0.000588 -0.023236
3.92855 8.42687 6.69192 0.009596 -0.000821 -0.002907
5.69543 7.00828 7.69487 0.011390 -0.001357 -0.006355
1.69561 7.43258 5.95516 0.009121 0.003389 -0.003169
1.32231 5.28842 7.06189 0.001625 -0.000980 -0.004677
1.68766 5.36158 4.67372 0.010969 0.000569 -0.006981
5.38455 3.96630 5.19714 0.003492 -0.001826 0.000324
3.30642 3.28531 6.25454 0.006820 -0.005880 0.002240
5.19512 4.02955 7.61424 0.011878 -0.000637 -0.003519
5.56270 7.72343 4.41366 0.015741 -0.005004 0.014378
11.49166 6.61370 4.16213 -0.006797 -0.003119 0.005679
11.71973 4.18590 4.28336 -0.015000 -0.002496 0.002170
13.93680 6.57034 5.62146 0.000387 -0.008696 0.010969
14.04974 5.41848 7.76031 -0.014516 0.008983 0.022582
13.10199 7.63877 7.63442 -0.015311 0.006409 -0.003334
9.47353 5.75910 8.12183 -0.013852 -0.007112 -0.006638
11.58800 5.12456 9.11363 -0.017748 -0.000442 0.000172
10.38470 3.54265 7.71451 -0.006500 -0.005005 -0.002740
9.02680 4.23781 4.56701 -0.007427 0.007165 -0.010165
8.71058 5.80627 5.09855 0.019743 -0.023542 -0.006108
-----------------------------------------------------------------------------------
total drift: 0.015938 -0.002632 0.008929
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5016160333 eV
energy without entropy= -134.5168463763 energy(sigma->0) = -134.50669281
d Force =-0.7124843E-03[-0.752E-03,-0.673E-03] d Energy =-0.6895150E-03-0.230E-04
d Force = 0.7146108E-01[ 0.710E-01, 0.719E-01] d Ewald = 0.7146106E-01 0.178E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.845E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.2700
eigenvalue spectrum of G is 29.8150 15.4669 7.0828 7.0828 3.0033 2.1592 2.1592 2.6778 2.6778 3.0384
1.7766 0.0083 1.1074 0.4972 0.4972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2972836E-03 (-0.1146650E-02)
number of electron 64.0000018 magnetization
augmentation part 0.4920993 magnetization
free energy = -0.134501323521E+03 energy without entropy= -0.134516576304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1763309E-04 (-0.2623355E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4919028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
0.9570
free energy = -0.134501341154E+03 energy without entropy= -0.134516629902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.2052286E-05 (-0.6164796E-06)
number of electron 64.0000018 magnetization
augmentation part 0.4919028 magnetization
free energy = -0.134501339101E+03 energy without entropy= -0.134516624009E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3332 2 -71.9453 3 -72.2304 4 -93.2284 5 -92.8960
6 -93.0067 7 -92.7683 8 -92.6886 9 -92.6298 10 -80.0756
11 -40.1000 12 -40.0484 13 -40.1504 14 -39.9991 15 -40.0148
16 -40.1285 17 -40.2604 18 -40.1547 19 -44.4151 20 -39.6810
21 -39.7069 22 -39.9865 23 -39.8281 24 -39.8220 25 -39.7425
26 -39.8018 27 -39.7914 28 -42.9397 29 -42.8412
E-fermi : -5.0864 XC(G=0): -1.8794 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4448 2.00000
2 -20.3986 2.00000
3 -20.1020 2.00000
4 -19.6242 2.00000
5 -13.4878 2.00000
6 -12.9866 2.00000
7 -12.7992 2.00000
8 -12.6898 2.00000
9 -12.1409 2.00000
10 -11.4159 2.00000
11 -11.2474 2.00000
12 -10.7059 2.00000
13 -9.4067 2.00000
14 -9.2731 2.00000
15 -9.0529 2.00000
16 -8.8910 2.00000
17 -8.6683 2.00000
18 -8.4492 2.00000
19 -8.1461 2.00000
20 -8.0435 2.00000
21 -7.7966 2.00000
22 -7.6408 2.00000
23 -7.4108 2.00000
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46 1.1422 0.00000
47 1.2005 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
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2 -20.3986 2.00000
3 -20.1020 2.00000
4 -19.6242 2.00000
5 -13.4877 2.00000
6 -12.9865 2.00000
7 -12.7991 2.00000
8 -12.6898 2.00000
9 -12.1408 2.00000
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12 -10.7058 2.00000
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17 -8.6682 2.00000
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19 -8.1460 2.00000
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22 -7.6409 2.00000
23 -7.4106 2.00000
24 -7.3158 2.00000
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27 -7.1395 2.00000
28 -6.9666 2.00000
29 -6.8002 2.00000
30 -5.7749 2.00001
31 -5.5024 2.01225
32 -5.2495 1.98781
33 -0.5737 -0.00000
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35 -0.0387 -0.00000
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37 0.1256 -0.00000
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40 0.6603 0.00000
41 0.7408 0.00000
42 0.7934 0.00000
43 0.8931 0.00000
44 0.9352 0.00000
45 0.9672 0.00000
46 1.0191 0.00000
47 1.1222 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4447 2.00000
2 -20.3986 2.00000
3 -20.1020 2.00000
4 -19.6242 2.00000
5 -13.4877 2.00000
6 -12.9865 2.00000
7 -12.7991 2.00000
8 -12.6898 2.00000
9 -12.1408 2.00000
10 -11.4158 2.00000
11 -11.2473 2.00000
12 -10.7058 2.00000
13 -9.4066 2.00000
14 -9.2731 2.00000
15 -9.0528 2.00000
16 -8.8909 2.00000
17 -8.6682 2.00000
18 -8.4491 2.00000
19 -8.1460 2.00000
20 -8.0434 2.00000
21 -7.7965 2.00000
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24 -7.3158 2.00000
25 -7.2705 2.00000
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28 -6.9667 2.00000
29 -6.8001 2.00000
30 -5.7746 2.00001
31 -5.5022 2.01230
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37 0.1595 -0.00000
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45 1.0305 0.00000
46 1.1484 0.00000
47 1.1764 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4446 2.00000
2 -20.3986 2.00000
3 -20.1020 2.00000
4 -19.6242 2.00000
5 -13.4876 2.00000
6 -12.9865 2.00000
7 -12.7990 2.00000
8 -12.6898 2.00000
9 -12.1407 2.00000
10 -11.4155 2.00000
11 -11.2472 2.00000
12 -10.7056 2.00000
13 -9.4066 2.00000
14 -9.2729 2.00000
15 -9.0527 2.00000
16 -8.8908 2.00000
17 -8.6681 2.00000
18 -8.4491 2.00000
19 -8.1458 2.00000
20 -8.0434 2.00000
21 -7.7967 2.00000
22 -7.6408 2.00000
23 -7.4105 2.00000
24 -7.3157 2.00000
25 -7.2704 2.00000
26 -7.2138 2.00000
27 -7.1395 2.00000
28 -6.9667 2.00000
29 -6.8001 2.00000
30 -5.7746 2.00001
31 -5.5021 2.01232
32 -5.2493 1.98725
33 -0.5800 -0.00000
34 -0.2066 -0.00000
35 0.0017 -0.00000
36 0.1002 -0.00000
37 0.2198 -0.00000
38 0.4170 0.00000
39 0.5024 0.00000
40 0.6118 0.00000
41 0.6721 0.00000
42 0.8329 0.00000
43 0.8506 0.00000
44 0.9391 0.00000
45 1.0075 0.00000
46 1.0202 0.00000
47 1.0744 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.528 -3.447 -0.021 0.010 0.008 0.005 -0.005 -0.003
-3.447 1.655 0.030 -0.004 -0.004 -0.004 0.003 0.002
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.010 -0.004 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.95332 -225.12179 -238.36925 230.17589 -63.46602 12.25134
Hartree 2490.60574 484.80569 447.27059 131.71572 -50.18335 3.78092
E(xc) -230.20064 -230.93071 -230.84157 0.21289 -0.00898 0.11573
Local -5276.53661 -914.41303 -862.11344 -357.89855 114.97328 -10.84416
n-local 108.57304 106.86571 104.63317 1.33446 0.63832 0.25982
augment -20.32747 -20.08414 -20.94465 0.05811 0.18338 -0.26923
Kinetic 773.89708 790.07561 791.64489 -5.38994 -2.16902 -5.38059
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5662604 -3.3333718 -3.2509638 0.2085864 -0.0324000 -0.0861744
in kB -1.9035205 -2.4725244 -2.4113984 0.1547187 -0.0240327 -0.0639198
external PRESSURE = -2.2624811 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
-----------------------------------------------------------------------------------------------
0.348E+02 0.214E+02 -.147E+02 -.347E+02 -.200E+02 0.148E+02 -.857E-01 -.145E+01 -.795E-01 0.146E-01 -.503E-02 -.397E-02
-.315E+02 -.106E+02 -.257E+02 0.304E+02 0.114E+02 0.244E+02 0.103E+01 -.869E+00 0.129E+01 -.965E-02 0.169E-02 0.101E-02
0.599E+02 0.355E+02 0.609E+02 -.531E+02 -.360E+02 -.545E+02 -.690E+01 0.539E+00 -.631E+01 -.360E-02 0.251E-02 0.687E-04
0.107E+02 -.919E+02 -.994E+02 -.113E+02 0.930E+02 0.102E+03 0.569E+00 -.108E+01 -.219E+01 0.398E-02 -.140E-02 -.131E-02
0.989E+02 -.656E+01 0.234E+02 -.101E+03 0.683E+01 -.234E+02 0.237E+01 -.273E+00 0.577E-01 0.544E-03 -.495E-03 -.168E-02
-.262E+02 0.135E+03 -.129E+02 0.267E+02 -.137E+03 0.132E+02 -.502E+00 0.204E+01 -.212E+00 0.312E-02 -.398E-03 -.597E-03
-.543E+02 0.215E+01 0.120E+03 0.543E+02 -.252E+01 -.122E+03 0.140E-01 0.373E+00 0.210E+01 -.253E-02 0.101E-03 0.307E-03
-.863E+02 -.599E+02 -.366E+02 0.882E+02 0.602E+02 0.370E+02 -.185E+01 -.301E+00 -.393E+00 -.193E-02 0.117E-02 0.133E-02
0.445E+02 0.492E+02 -.123E+03 -.450E+02 -.499E+02 0.125E+03 0.519E+00 0.633E+00 -.233E+01 -.233E-02 -.138E-03 -.837E-03
-.114E+03 -.954E+02 0.777E+02 0.149E+03 0.903E+02 -.645E+02 -.352E+02 0.510E+01 -.132E+02 0.150E-01 -.504E-02 0.555E-03
0.197E+02 -.457E+02 -.141E+02 -.215E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.384E+00 0.101E-02 -.767E-04 -.338E-03
-.205E+02 -.689E+01 -.457E+02 0.224E+02 0.640E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 0.123E-02 -.395E-03 -.436E-03
0.182E+02 -.383E+02 0.418E+01 -.190E+02 0.412E+02 -.422E+01 0.800E+00 -.299E+01 0.454E-01 0.629E-03 0.324E-03 -.322E-03
0.184E+02 0.180E+02 -.268E+02 -.199E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 0.505E-03 -.247E-03 -.113E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.128E+01 0.266E+01 0.941E-03 -.871E-04 -.525E-03
-.176E+02 0.264E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.558E+00 0.233E+01 0.538E-03 -.348E-03 0.277E-03
0.208E+02 0.408E+02 0.330E+00 -.231E+02 -.428E+02 -.485E+00 0.234E+01 0.200E+01 0.158E+00 0.912E-03 -.243E-03 0.400E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 0.106E-02 -.474E-04 -.464E-03
0.232E+02 -.356E+02 0.963E+02 -.260E+02 0.377E+02 -.104E+03 0.273E+01 -.204E+01 0.752E+01 0.161E-02 -.635E-03 0.891E-03
-.113E+02 -.335E+02 0.359E+02 0.121E+02 0.361E+02 -.374E+02 -.779E+00 -.250E+01 0.159E+01 -.591E-03 -.232E-05 0.802E-04
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.245E+01 0.133E+01 -.113E-02 -.148E-03 0.306E-03
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.510E+00 0.261E+01 -.334E-03 -.436E-03 0.383E-03
-.223E+02 0.181E+02 -.280E+02 0.240E+02 -.200E+02 0.297E+02 -.171E+01 0.189E+01 -.174E+01 -.109E-02 0.370E-03 0.148E-02
-.435E+01 -.403E+02 -.223E+02 0.409E+01 0.430E+02 0.238E+02 0.244E+00 -.266E+01 -.146E+01 -.118E-02 0.577E-03 -.396E-04
0.280E+02 -.151E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.466E+00 -.112E-02 -.566E-03 -.381E-03
-.124E+02 0.371E+01 -.446E+02 0.141E+02 -.345E+01 0.471E+02 -.170E+01 -.255E+00 -.248E+01 -.974E-03 0.274E-04 0.765E-04
0.882E+01 0.443E+02 -.134E+02 -.954E+01 -.473E+02 0.130E+02 0.715E+00 0.296E+01 0.365E+00 -.714E-03 -.183E-03 -.278E-03
0.331E+02 0.703E+02 0.388E+02 -.359E+02 -.764E+02 -.416E+02 0.279E+01 0.612E+01 0.277E+01 -.562E-03 0.933E-03 0.252E-03
0.508E+02 -.477E+02 0.103E+01 -.558E+02 0.528E+02 -.106E-01 0.504E+01 -.511E+01 -.102E+01 -.192E-03 -.880E-04 0.162E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.419E+01 0.149E+02 0.142E-13 -.568E-13 0.156E-12 -.308E+02 0.420E+01 -.149E+02 0.178E-01 -.830E-02 -.408E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79130 5.86213 6.26192 0.047144 -0.005750 -0.008194
11.68097 5.60926 6.56447 -0.032677 0.003001 0.004871
9.41805 5.08727 4.96042 -0.043092 0.033922 0.010226
4.81743 7.24221 6.51690 -0.002068 -0.004292 -0.001173
2.06653 5.98797 5.97708 -0.010894 -0.002059 -0.002651
4.45409 4.23763 6.33489 0.003185 0.002211 0.001245
11.10822 5.38806 4.92768 0.006444 -0.002080 -0.001869
13.22595 6.33168 6.91737 0.000195 0.001964 0.004169
10.72969 4.98453 7.89420 -0.006346 -0.000794 0.005810
5.91223 7.48492 5.28772 0.026719 0.002348 -0.018139
3.92786 8.42705 6.69210 0.011067 -0.003238 -0.002470
5.69469 7.00840 7.69503 0.012969 -0.002014 -0.004158
1.69494 7.43248 5.95523 0.009512 0.003958 -0.002815
1.32194 5.28839 7.06225 0.002605 -0.000409 -0.005759
1.68694 5.36152 4.67388 0.011917 0.000659 -0.006002
5.38418 3.96665 5.19723 0.003704 -0.001678 0.000688
3.30588 3.28541 6.25439 0.007877 -0.005545 0.002344
5.19440 4.02959 7.61435 0.013327 -0.000895 -0.001741
5.56198 7.72352 4.41383 0.015001 -0.004528 0.013363
11.49186 6.61375 4.16211 -0.005582 -0.001133 0.004190
11.72055 4.18597 4.28315 -0.014811 -0.001955 0.002236
13.93676 6.57099 5.62079 0.001370 -0.009028 0.010618
14.05059 5.41802 7.75911 -0.013145 0.008369 0.022812
13.10280 7.63828 7.63465 -0.014603 0.006534 -0.003339
9.47446 5.75947 8.12200 -0.013960 -0.006337 -0.006353
11.58888 5.12451 9.11358 -0.017475 -0.000120 -0.000914
10.38502 3.54293 7.71469 -0.005568 -0.004694 -0.002839
9.02724 4.23721 4.56754 -0.005524 0.009755 -0.009352
8.71110 5.80581 5.09851 0.012711 -0.016172 -0.004804
-----------------------------------------------------------------------------------
total drift: 0.001771 -0.003625 0.006017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5013391014 eV
energy without entropy= -134.5166240089 energy(sigma->0) = -134.50643407
d Force =-0.2816113E-03[-0.278E-03,-0.285E-03] d Energy =-0.2769319E-03-0.468E-05
d Force = 0.3865614E-01[ 0.386E-01, 0.387E-01] d Ewald = 0.3865610E-01 0.435E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.583E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.2614
eigenvalue spectrum of G is 34.2220 12.6751 12.6751 8.1852 8.1852 2.6787 2.8894 2.8894 1.6524 1.6524
2.9868 0.3572 1.1125 1.1125 0.6474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5816840E-03 (-0.6577967E-02)
number of electron 64.0000018 magnetization
augmentation part 0.4917958 magnetization
free energy = -0.134501922838E+03 energy without entropy= -0.134517186550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.1043827E-03 (-0.1350899E-03)
number of electron 64.0000018 magnetization
augmentation part 0.4919559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9397
0.9397
free energy = -0.134502027220E+03 energy without entropy= -0.134517259167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1365629E-04 (-0.2248073E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4919586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6915
1.0082 2.3748
free energy = -0.134502013564E+03 energy without entropy= -0.134517273206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) : 0.3407257E-05 (-0.6098175E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4919586 magnetization
free energy = -0.134502010157E+03 energy without entropy= -0.134517325502E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3344 2 -71.9459 3 -72.2293 4 -93.2288 5 -92.8962
6 -93.0070 7 -92.7684 8 -92.6888 9 -92.6297 10 -80.0713
11 -40.1015 12 -40.0480 13 -40.1498 14 -39.9989 15 -40.0133
16 -40.1291 17 -40.2602 18 -40.1553 19 -44.4136 20 -39.6801
21 -39.7068 22 -39.9857 23 -39.8283 24 -39.8210 25 -39.7438
26 -39.8016 27 -39.7919 28 -42.9400 29 -42.8402
E-fermi : -5.0868 XC(G=0): -1.8775 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4418 2.00000
2 -20.3985 2.00000
3 -20.1027 2.00000
4 -19.6237 2.00000
5 -13.4867 2.00000
6 -12.9868 2.00000
7 -12.7990 2.00000
8 -12.6895 2.00000
9 -12.1400 2.00000
10 -11.4154 2.00000
11 -11.2465 2.00000
12 -10.7057 2.00000
13 -9.4060 2.00000
14 -9.2731 2.00000
15 -9.0524 2.00000
16 -8.8912 2.00000
17 -8.6679 2.00000
18 -8.4486 2.00000
19 -8.1453 2.00000
20 -8.0432 2.00000
21 -7.7961 2.00000
22 -7.6403 2.00000
23 -7.4107 2.00000
24 -7.3158 2.00000
25 -7.2704 2.00000
26 -7.2135 2.00000
27 -7.1398 2.00000
28 -6.9669 2.00000
29 -6.7996 2.00000
30 -5.7756 2.00001
31 -5.5025 2.01230
32 -5.2500 1.98808
33 -0.5696 -0.00000
34 -0.2948 -0.00000
35 -0.0453 -0.00000
36 0.0441 -0.00000
37 0.1362 -0.00000
38 0.4370 0.00000
39 0.5110 0.00000
40 0.6572 0.00000
41 0.7162 0.00000
42 0.8021 0.00000
43 0.8661 0.00000
44 0.9408 0.00000
45 1.0567 0.00000
46 1.1425 0.00000
47 1.2001 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4417 2.00000
2 -20.3985 2.00000
3 -20.1027 2.00000
4 -19.6236 2.00000
5 -13.4866 2.00000
6 -12.9868 2.00000
7 -12.7990 2.00000
8 -12.6894 2.00000
9 -12.1399 2.00000
10 -11.4151 2.00000
11 -11.2464 2.00000
12 -10.7056 2.00000
13 -9.4059 2.00000
14 -9.2730 2.00000
15 -9.0523 2.00000
16 -8.8911 2.00000
17 -8.6678 2.00000
18 -8.4486 2.00000
19 -8.1451 2.00000
20 -8.0432 2.00000
21 -7.7962 2.00000
22 -7.6403 2.00000
23 -7.4105 2.00000
24 -7.3157 2.00000
25 -7.2704 2.00000
26 -7.2133 2.00000
27 -7.1396 2.00000
28 -6.9667 2.00000
29 -6.7996 2.00000
30 -5.7755 2.00001
31 -5.5022 2.01237
32 -5.2499 1.98769
33 -0.5737 -0.00000
34 -0.2137 -0.00000
35 -0.0397 -0.00000
36 0.0763 -0.00000
37 0.1271 -0.00000
38 0.4506 0.00000
39 0.4883 0.00000
40 0.6604 0.00000
41 0.7404 0.00000
42 0.7971 0.00000
43 0.8930 0.00000
44 0.9370 0.00000
45 0.9668 0.00000
46 1.0189 0.00000
47 1.1216 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4417 2.00000
2 -20.3985 2.00000
3 -20.1027 2.00000
4 -19.6236 2.00000
5 -13.4866 2.00000
6 -12.9868 2.00000
7 -12.7990 2.00000
8 -12.6894 2.00000
9 -12.1399 2.00000
10 -11.4152 2.00000
11 -11.2464 2.00000
12 -10.7056 2.00000
13 -9.4059 2.00000
14 -9.2731 2.00000
15 -9.0523 2.00000
16 -8.8910 2.00000
17 -8.6678 2.00000
18 -8.4486 2.00000
19 -8.1452 2.00000
20 -8.0431 2.00000
21 -7.7960 2.00000
22 -7.6403 2.00000
23 -7.4106 2.00000
24 -7.3158 2.00000
25 -7.2705 2.00000
26 -7.2135 2.00000
27 -7.1398 2.00000
28 -6.9668 2.00000
29 -6.7995 2.00000
30 -5.7752 2.00001
31 -5.5020 2.01242
32 -5.2498 1.98753
33 -0.5768 -0.00000
34 -0.2753 -0.00000
35 0.0047 -0.00000
36 0.0917 -0.00000
37 0.1608 -0.00000
38 0.3659 0.00000
39 0.5406 0.00000
40 0.5983 0.00000
41 0.6931 0.00000
42 0.7543 0.00000
43 0.8829 0.00000
44 0.9795 0.00000
45 1.0300 0.00000
46 1.1483 0.00000
47 1.1749 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4416 2.00000
2 -20.3985 2.00000
3 -20.1027 2.00000
4 -19.6236 2.00000
5 -13.4865 2.00000
6 -12.9867 2.00000
7 -12.7989 2.00000
8 -12.6894 2.00000
9 -12.1399 2.00000
10 -11.4150 2.00000
11 -11.2463 2.00000
12 -10.7054 2.00000
13 -9.4058 2.00000
14 -9.2729 2.00000
15 -9.0523 2.00000
16 -8.8910 2.00000
17 -8.6677 2.00000
18 -8.4486 2.00000
19 -8.1450 2.00000
20 -8.0431 2.00000
21 -7.7962 2.00000
22 -7.6403 2.00000
23 -7.4104 2.00000
24 -7.3157 2.00000
25 -7.2704 2.00000
26 -7.2135 2.00000
27 -7.1397 2.00000
28 -6.9667 2.00000
29 -6.7995 2.00000
30 -5.7752 2.00001
31 -5.5019 2.01244
32 -5.2496 1.98713
33 -0.5800 -0.00000
34 -0.2070 -0.00000
35 0.0014 -0.00000
36 0.1007 -0.00000
37 0.2205 -0.00000
38 0.4138 0.00000
39 0.5025 0.00000
40 0.6139 0.00000
41 0.6727 0.00000
42 0.8294 0.00000
43 0.8516 0.00000
44 0.9421 0.00000
45 1.0079 0.00000
46 1.0200 0.00000
47 1.0755 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.528 -3.447 -0.021 0.011 0.006 0.004 -0.005 -0.003
-3.447 1.656 0.030 -0.005 -0.003 -0.004 0.003 0.002
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.011 -0.005 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.006 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.83148 -225.06270 -238.24241 229.82864 -63.45985 12.41569
Hartree 2490.48911 484.91397 447.33500 131.47182 -50.23777 3.87465
E(xc) -230.20033 -230.93019 -230.83993 0.21303 -0.00885 0.11620
Local -5276.30479 -914.60197 -862.28198 -357.31903 115.03924 -11.08143
n-local 108.58267 106.86542 104.63205 1.32644 0.64426 0.25713
augment -20.32924 -20.08426 -20.94584 0.05870 0.18245 -0.26929
Kinetic 773.87292 790.08656 791.61355 -5.37606 -2.19244 -5.39917
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5889062 -3.3438778 -3.2602712 0.2035449 -0.0329629 -0.0862146
in kB -1.9203180 -2.4803172 -2.4183022 0.1509792 -0.0244502 -0.0639495
external PRESSURE = -2.2729791 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.214E+02 -.147E+02 -.347E+02 -.200E+02 0.148E+02 -.977E-01 -.144E+01 -.705E-01 0.116E-01 -.341E-02 -.346E-02
-.316E+02 -.106E+02 -.257E+02 0.305E+02 0.115E+02 0.244E+02 0.104E+01 -.880E+00 0.128E+01 -.101E-01 0.335E-02 0.286E-02
0.599E+02 0.355E+02 0.608E+02 -.530E+02 -.361E+02 -.544E+02 -.689E+01 0.560E+00 -.638E+01 -.677E-02 0.586E-02 0.561E-02
0.108E+02 -.919E+02 -.994E+02 -.114E+02 0.930E+02 0.102E+03 0.569E+00 -.109E+01 -.219E+01 0.584E-02 -.766E-03 -.272E-02
0.990E+02 -.656E+01 0.233E+02 -.101E+03 0.683E+01 -.234E+02 0.237E+01 -.274E+00 0.626E-01 -.117E-02 -.383E-04 -.148E-02
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.508E+00 0.204E+01 -.212E+00 0.277E-02 0.555E-03 -.565E-03
-.544E+02 0.215E+01 0.120E+03 0.544E+02 -.253E+01 -.122E+03 0.188E-01 0.380E+00 0.210E+01 -.241E-02 0.136E-02 0.406E-03
-.864E+02 -.598E+02 -.366E+02 0.882E+02 0.601E+02 0.370E+02 -.185E+01 -.307E+00 -.393E+00 -.192E-03 0.179E-02 0.156E-02
0.444E+02 0.493E+02 -.123E+03 -.450E+02 -.499E+02 0.125E+03 0.520E+00 0.631E+00 -.234E+01 -.180E-02 0.885E-03 -.691E-03
-.113E+03 -.955E+02 0.777E+02 0.149E+03 0.904E+02 -.645E+02 -.352E+02 0.510E+01 -.132E+02 0.200E-01 -.368E-02 0.221E-04
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.384E+00 0.453E-03 0.238E-03 -.108E-03
-.205E+02 -.689E+01 -.457E+02 0.224E+02 0.641E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 0.692E-03 -.234E-03 -.543E-03
0.182E+02 -.382E+02 0.417E+01 -.190E+02 0.412E+02 -.422E+01 0.800E+00 -.299E+01 0.452E-01 -.150E-03 0.858E-04 -.281E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 -.127E-03 -.885E-04 0.589E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.128E+01 0.266E+01 0.136E-03 0.355E-04 -.209E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.559E+00 0.233E+01 0.312E-03 0.286E-03 0.214E-03
0.208E+02 0.408E+02 0.318E+00 -.231E+02 -.428E+02 -.471E+00 0.234E+01 0.200E+01 0.157E+00 0.370E-03 -.181E-03 -.122E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 0.443E-03 0.157E-03 -.299E-03
0.232E+02 -.356E+02 0.963E+02 -.260E+02 0.377E+02 -.104E+03 0.273E+01 -.204E+01 0.752E+01 0.239E-02 -.104E-02 0.279E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.374E+02 -.780E+00 -.250E+01 0.159E+01 -.434E-03 0.301E-03 0.913E-05
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.245E+01 0.133E+01 -.811E-04 -.104E-03 -.184E-03
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.507E+00 0.261E+01 -.288E-04 0.404E-03 -.701E-05
-.223E+02 0.180E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 -.653E-04 0.184E-03 0.370E-03
-.435E+01 -.403E+02 -.223E+02 0.409E+01 0.430E+02 0.238E+02 0.245E+00 -.267E+01 -.146E+01 -.267E-03 -.245E-06 0.186E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.466E+00 -.183E-03 0.172E-04 -.316E-03
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.345E+01 0.471E+02 -.170E+01 -.256E+00 -.248E+01 -.184E-03 0.163E-03 0.123E-04
0.880E+01 0.443E+02 -.134E+02 -.952E+01 -.473E+02 0.130E+02 0.713E+00 0.296E+01 0.366E+00 -.408E-03 0.198E-03 0.959E-06
0.331E+02 0.703E+02 0.389E+02 -.359E+02 -.764E+02 -.417E+02 0.279E+01 0.611E+01 0.279E+01 -.514E-03 0.932E-03 0.591E-03
0.508E+02 -.477E+02 0.107E+01 -.558E+02 0.528E+02 -.536E-01 0.504E+01 -.511E+01 -.102E+01 0.282E-03 -.422E-03 0.276E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.420E+01 0.149E+02 -.711E-14 0.213E-13 -.349E-13 -.308E+02 0.419E+01 -.149E+02 0.204E-01 0.684E-02 0.399E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79274 5.86181 6.26161 0.043746 -0.004320 -0.005488
11.67965 5.60954 6.56482 -0.027330 0.001168 0.005798
9.41687 5.08789 4.96112 -0.041952 0.033347 0.007797
4.81877 7.24204 6.51650 0.003005 -0.006145 -0.003614
2.06795 5.98789 5.97688 -0.010941 -0.001470 -0.005994
4.45548 4.23733 6.33476 -0.000264 0.001244 0.001013
11.10712 5.38824 4.92803 0.008078 0.001494 -0.000886
13.22470 6.33185 6.91833 -0.000675 0.003387 0.004472
10.72793 4.98426 7.89421 -0.004422 -0.002688 0.003899
5.91365 7.48483 5.28726 0.012951 0.002539 -0.016834
3.92948 8.42682 6.69165 0.008776 -0.000967 -0.001702
5.69651 7.00818 7.69440 0.011578 -0.001718 -0.004827
1.69652 7.43247 5.95511 0.010227 0.003948 -0.002998
1.32247 5.28841 7.06154 0.004168 -0.000722 -0.004940
1.68861 5.36162 4.67344 0.012465 0.001136 -0.005245
5.38521 3.96572 5.19700 0.004465 -0.001109 -0.000137
3.30712 3.28513 6.25465 0.009494 -0.004517 0.002825
5.19621 4.02957 7.61397 0.013788 -0.000983 -0.001162
5.56337 7.72338 4.41331 0.014949 -0.004782 0.015135
11.49129 6.61361 4.16197 -0.004955 -0.002370 0.005302
11.71877 4.18573 4.28366 -0.013903 -0.002062 0.002131
13.93695 6.56958 5.62230 0.001495 -0.008901 0.009464
14.04875 5.41933 7.76193 -0.013309 0.007337 0.022629
13.10078 7.63931 7.63398 -0.013393 0.006225 -0.003698
9.47238 5.75848 8.12170 -0.015181 -0.005255 -0.006233
11.58691 5.12477 9.11364 -0.017447 -0.000765 -0.000138
10.38420 3.54249 7.71424 -0.005330 -0.004819 -0.002433
9.02612 4.23867 4.56639 -0.005121 0.008334 -0.009418
8.70998 5.80665 5.09863 0.015040 -0.016567 -0.004717
-----------------------------------------------------------------------------------
total drift: -0.012373 -0.003374 0.009181
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5020101569 eV
energy without entropy= -134.5173255015 energy(sigma->0) = -134.50711527
d Force = 0.6391572E-03[ 0.614E-03, 0.664E-03] d Energy = 0.6710555E-03-0.319E-04
d Force =-0.6408304E-01[-0.643E-01,-0.639E-01] d Ewald =-0.6408300E-01-0.459E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.515E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.0060
eigenvalue spectrum of G is 25.0804 16.8269 13.6284 7.3453 7.3453 4.7514 2.6388 2.6863 2.6863 2.0081
2.0081 1.1152 0.7120 0.7120 0.5453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3192044E-03 (-0.3366574E-02)
number of electron 64.0000019 magnetization
augmentation part 0.4917644 magnetization
free energy = -0.134502332769E+03 energy without entropy= -0.134517635871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.4982006E-04 (-0.6648470E-04)
number of electron 64.0000019 magnetization
augmentation part 0.4919492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
0.9177
free energy = -0.134502382589E+03 energy without entropy= -0.134517658340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5122375E-05 (-0.1447524E-05)
number of electron 64.0000019 magnetization
augmentation part 0.4919492 magnetization
free energy = -0.134502377466E+03 energy without entropy= -0.134517658494E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3325 2 -71.9445 3 -72.2314 4 -93.2283 5 -92.8962
6 -93.0069 7 -92.7680 8 -92.6885 9 -92.6304 10 -80.0779
11 -40.0997 12 -40.0489 13 -40.1503 14 -39.9966 15 -40.0145
16 -40.1303 17 -40.2594 18 -40.1558 19 -44.4129 20 -39.6802
21 -39.7054 22 -39.9832 23 -39.8272 24 -39.8220 25 -39.7460
26 -39.8015 27 -39.7933 28 -42.9396 29 -42.8442
E-fermi : -5.0865 XC(G=0): -1.8773 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4451 2.00000
2 -20.3990 2.00000
3 -20.1012 2.00000
4 -19.6231 2.00000
5 -13.4884 2.00000
6 -12.9862 2.00000
7 -12.7994 2.00000
8 -12.6887 2.00000
9 -12.1412 2.00000
10 -11.4169 2.00000
11 -11.2468 2.00000
12 -10.7059 2.00000
13 -9.4061 2.00000
14 -9.2725 2.00000
15 -9.0525 2.00000
16 -8.8910 2.00000
17 -8.6682 2.00000
18 -8.4483 2.00000
19 -8.1464 2.00000
20 -8.0426 2.00000
21 -7.7971 2.00000
22 -7.6401 2.00000
23 -7.4105 2.00000
24 -7.3166 2.00000
25 -7.2706 2.00000
26 -7.2138 2.00000
27 -7.1415 2.00000
28 -6.9668 2.00000
29 -6.8001 2.00000
30 -5.7751 2.00001
31 -5.5029 2.01217
32 -5.2498 1.98821
33 -0.5695 -0.00000
34 -0.2947 -0.00000
35 -0.0456 -0.00000
36 0.0445 -0.00000
37 0.1365 -0.00000
38 0.4368 0.00000
39 0.5113 0.00000
40 0.6570 0.00000
41 0.7164 0.00000
42 0.8023 0.00000
43 0.8659 0.00000
44 0.9405 0.00000
45 1.0571 0.00000
46 1.1423 0.00000
47 1.2002 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4449 2.00000
2 -20.3989 2.00000
3 -20.1012 2.00000
4 -19.6231 2.00000
5 -13.4884 2.00000
6 -12.9862 2.00000
7 -12.7994 2.00000
8 -12.6887 2.00000
9 -12.1411 2.00000
10 -11.4166 2.00000
11 -11.2467 2.00000
12 -10.7058 2.00000
13 -9.4060 2.00000
14 -9.2724 2.00000
15 -9.0524 2.00000
16 -8.8910 2.00000
17 -8.6681 2.00000
18 -8.4483 2.00000
19 -8.1463 2.00000
20 -8.0426 2.00000
21 -7.7972 2.00000
22 -7.6402 2.00000
23 -7.4103 2.00000
24 -7.3165 2.00000
25 -7.2705 2.00000
26 -7.2137 2.00000
27 -7.1413 2.00000
28 -6.9666 2.00000
29 -6.8001 2.00000
30 -5.7750 2.00001
31 -5.5026 2.01223
32 -5.2496 1.98783
33 -0.5736 -0.00000
34 -0.2137 -0.00000
35 -0.0400 -0.00000
36 0.0766 -0.00000
37 0.1273 -0.00000
38 0.4509 0.00000
39 0.4881 0.00000
40 0.6603 0.00000
41 0.7406 0.00000
42 0.7972 0.00000
43 0.8929 0.00000
44 0.9374 0.00000
45 0.9672 0.00000
46 1.0192 0.00000
47 1.1220 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4450 2.00000
2 -20.3989 2.00000
3 -20.1012 2.00000
4 -19.6231 2.00000
5 -13.4883 2.00000
6 -12.9861 2.00000
7 -12.7994 2.00000
8 -12.6887 2.00000
9 -12.1411 2.00000
10 -11.4167 2.00000
11 -11.2467 2.00000
12 -10.7058 2.00000
13 -9.4060 2.00000
14 -9.2725 2.00000
15 -9.0524 2.00000
16 -8.8909 2.00000
17 -8.6681 2.00000
18 -8.4483 2.00000
19 -8.1463 2.00000
20 -8.0425 2.00000
21 -7.7970 2.00000
22 -7.6401 2.00000
23 -7.4104 2.00000
24 -7.3166 2.00000
25 -7.2706 2.00000
26 -7.2139 2.00000
27 -7.1414 2.00000
28 -6.9667 2.00000
29 -6.8000 2.00000
30 -5.7747 2.00001
31 -5.5023 2.01228
32 -5.2496 1.98766
33 -0.5767 -0.00000
34 -0.2752 -0.00000
35 0.0045 -0.00000
36 0.0919 -0.00000
37 0.1612 -0.00000
38 0.3654 0.00000
39 0.5410 0.00000
40 0.5984 0.00000
41 0.6928 0.00000
42 0.7546 0.00000
43 0.8830 0.00000
44 0.9796 0.00000
45 1.0301 0.00000
46 1.1482 0.00000
47 1.1744 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4449 2.00000
2 -20.3989 2.00000
3 -20.1011 2.00000
4 -19.6230 2.00000
5 -13.4883 2.00000
6 -12.9861 2.00000
7 -12.7993 2.00000
8 -12.6887 2.00000
9 -12.1411 2.00000
10 -11.4165 2.00000
11 -11.2466 2.00000
12 -10.7056 2.00000
13 -9.4059 2.00000
14 -9.2723 2.00000
15 -9.0524 2.00000
16 -8.8908 2.00000
17 -8.6680 2.00000
18 -8.4483 2.00000
19 -8.1461 2.00000
20 -8.0425 2.00000
21 -7.7972 2.00000
22 -7.6401 2.00000
23 -7.4102 2.00000
24 -7.3165 2.00000
25 -7.2705 2.00000
26 -7.2138 2.00000
27 -7.1413 2.00000
28 -6.9666 2.00000
29 -6.8000 2.00000
30 -5.7747 2.00001
31 -5.5022 2.01230
32 -5.2494 1.98726
33 -0.5799 -0.00000
34 -0.2070 -0.00000
35 0.0012 -0.00000
36 0.1009 -0.00000
37 0.2206 -0.00000
38 0.4132 0.00000
39 0.5030 0.00000
40 0.6142 0.00000
41 0.6726 0.00000
42 0.8291 0.00000
43 0.8517 0.00000
44 0.9424 0.00000
45 1.0083 0.00000
46 1.0204 0.00000
47 1.0755 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.528 -3.447 -0.021 0.013 0.007 0.005 -0.005 -0.003
-3.447 1.656 0.030 -0.007 -0.003 -0.004 0.003 0.002
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.013 -0.007 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.007 -0.003 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.44169 -224.93714 -238.01843 229.76480 -63.34745 12.52653
Hartree 2490.21832 485.05109 447.48132 131.38497 -50.20590 3.96596
E(xc) -230.19823 -230.92902 -230.83785 0.21337 -0.00850 0.11603
Local -5275.63276 -914.87183 -862.62663 -357.15571 114.92375 -11.29388
n-local 108.56035 106.86565 104.62760 1.32322 0.65010 0.26026
augment -20.32588 -20.08136 -20.94440 0.05788 0.18097 -0.26889
Kinetic 773.89311 790.11317 791.60521 -5.38899 -2.21992 -5.39283
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5741162 -3.3201617 -3.2438872 0.1995473 -0.0269596 -0.0868266
in kB -1.9093475 -2.4627259 -2.4061493 0.1480140 -0.0199973 -0.0644035
external PRESSURE = -2.2594076 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.214E+02 -.146E+02 -.348E+02 -.200E+02 0.147E+02 -.903E-01 -.145E+01 -.496E-01 -.211E-01 0.340E-03 0.162E-01
-.316E+02 -.107E+02 -.257E+02 0.305E+02 0.116E+02 0.244E+02 0.104E+01 -.895E+00 0.128E+01 0.190E-01 -.103E-01 0.357E-03
0.598E+02 0.355E+02 0.609E+02 -.529E+02 -.360E+02 -.545E+02 -.690E+01 0.552E+00 -.634E+01 0.145E-01 -.119E-01 0.146E-01
0.109E+02 -.919E+02 -.994E+02 -.114E+02 0.930E+02 0.102E+03 0.567E+00 -.109E+01 -.218E+01 -.546E-02 -.206E-03 0.307E-02
0.991E+02 -.655E+01 0.233E+02 -.101E+03 0.682E+01 -.234E+02 0.237E+01 -.281E+00 0.706E-01 -.332E-02 -.353E-03 0.366E-02
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.502E+00 0.204E+01 -.215E+00 -.403E-02 0.190E-03 0.164E-02
-.545E+02 0.219E+01 0.120E+03 0.545E+02 -.257E+01 -.122E+03 0.596E-02 0.375E+00 0.210E+01 0.445E-02 -.203E-02 0.151E-02
-.864E+02 -.598E+02 -.367E+02 0.883E+02 0.601E+02 0.371E+02 -.185E+01 -.308E+00 -.394E+00 0.402E-02 -.239E-02 -.293E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.516E+00 0.635E+00 -.234E+01 0.286E-02 -.100E-02 -.211E-04
-.113E+03 -.956E+02 0.777E+02 0.149E+03 0.905E+02 -.645E+02 -.352E+02 0.506E+01 -.132E+02 -.159E-01 -.117E-01 -.140E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.384E+00 -.146E-02 -.147E-03 0.348E-03
-.205E+02 -.688E+01 -.457E+02 0.224E+02 0.640E+01 0.482E+02 -.187E+01 0.481E+00 -.252E+01 -.138E-02 0.885E-04 0.767E-03
0.183E+02 -.382E+02 0.416E+01 -.190E+02 0.412E+02 -.421E+01 0.800E+00 -.299E+01 0.443E-01 -.155E-02 -.442E-03 0.674E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.225E+01 -.157E-02 0.894E-03 -.479E-04
0.162E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.128E+01 0.266E+01 -.158E-02 -.569E-05 0.114E-02
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.561E+00 0.233E+01 -.936E-03 0.875E-03 -.137E-03
0.208E+02 0.408E+02 0.306E+00 -.231E+02 -.428E+02 -.459E+00 0.234E+01 0.200E+01 0.156E+00 -.997E-03 0.461E-04 0.704E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 -.124E-02 -.184E-03 0.618E-03
0.232E+02 -.356E+02 0.963E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.752E+01 -.170E-02 -.170E-03 -.166E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.781E+00 -.250E+01 0.160E+01 0.123E-02 0.202E-03 0.424E-03
-.204E+02 0.357E+02 0.309E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.245E+01 0.133E+01 0.125E-02 0.628E-04 -.843E-04
-.190E+02 -.147E+02 0.281E+02 0.205E+02 0.151E+02 -.307E+02 -.143E+01 -.506E+00 0.261E+01 0.372E-03 0.443E-03 -.482E-03
-.223E+02 0.180E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 0.251E-02 0.560E-05 -.267E-02
-.436E+01 -.403E+02 -.223E+02 0.410E+01 0.430E+02 0.237E+02 0.245E+00 -.267E+01 -.146E+01 0.179E-02 -.732E-03 -.243E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.466E+00 0.145E-02 0.522E-03 -.303E-03
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.344E+01 0.471E+02 -.171E+01 -.257E+00 -.248E+01 0.732E-03 -.381E-03 0.602E-04
0.878E+01 0.443E+02 -.134E+02 -.950E+01 -.473E+02 0.130E+02 0.711E+00 0.296E+01 0.367E+00 0.702E-03 0.203E-03 0.475E-05
0.331E+02 0.703E+02 0.389E+02 -.359E+02 -.764E+02 -.417E+02 0.279E+01 0.611E+01 0.279E+01 0.148E-02 -.201E-02 0.108E-02
0.508E+02 -.477E+02 0.101E+01 -.558E+02 0.528E+02 0.162E-01 0.505E+01 -.511E+01 -.103E+01 0.115E-03 0.422E-03 0.144E-02
-----------------------------------------------------------------------------------------------
0.308E+02 -.409E+01 0.149E+02 0.213E-13 -.142E-13 0.120E-12 -.308E+02 0.413E+01 -.149E+02 -.587E-02 -.396E-01 0.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79375 5.86177 6.26074 0.047983 -0.004530 -0.006923
11.67860 5.61009 6.56486 -0.033851 0.000570 0.010752
9.41615 5.08846 4.96033 -0.041668 0.029447 0.009315
4.81955 7.24204 6.51642 0.000083 -0.005473 -0.002354
2.06869 5.98787 5.97637 -0.009578 -0.004752 -0.001549
4.45617 4.23722 6.33455 -0.000647 0.002524 0.000563
11.10658 5.38844 4.92804 0.002052 -0.000960 -0.002038
13.22377 6.33192 6.91906 0.000806 0.003551 0.003595
10.72709 4.98417 7.89435 -0.001364 -0.000178 -0.001022
5.91429 7.48529 5.28750 0.029923 0.003792 -0.026700
3.93023 8.42679 6.69165 0.008786 -0.001676 -0.001483
5.69733 7.00807 7.69423 0.011449 -0.002316 -0.004294
1.69751 7.43234 5.95492 0.008949 0.005969 -0.003462
1.32351 5.28804 7.06127 0.004428 0.000659 -0.007424
1.68947 5.36175 4.67295 0.011286 0.000452 -0.006584
5.38586 3.96481 5.19691 0.003990 -0.001280 -0.000027
3.30760 3.28536 6.25480 0.008570 -0.005799 0.002819
5.19693 4.02980 7.61379 0.013555 -0.001135 -0.001143
5.56438 7.72309 4.41312 0.016714 -0.006402 0.021433
11.49103 6.61338 4.16163 -0.004917 -0.001009 0.005049
11.71816 4.18568 4.28401 -0.015095 -0.002018 0.002342
13.93711 6.56868 5.62342 0.000515 -0.009118 0.010254
14.04676 5.41945 7.76388 -0.014239 0.008132 0.022216
13.09976 7.63981 7.63383 -0.014186 0.006604 -0.003261
9.47126 5.75791 8.12213 -0.016149 -0.005583 -0.006595
11.58633 5.12503 9.11342 -0.017949 -0.001062 0.001641
10.38403 3.54230 7.71420 -0.006541 -0.005650 -0.002570
9.02528 4.23913 4.56583 -0.004637 0.010939 -0.007764
8.70934 5.80692 5.09882 0.011734 -0.013698 -0.004784
-----------------------------------------------------------------------------------
total drift: 0.003121 0.000413 0.010924
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5023774663 eV
energy without entropy= -134.5176584936 energy(sigma->0) = -134.50747114
d Force = 0.3598892E-03[ 0.368E-03, 0.351E-03] d Energy = 0.3673094E-03-0.742E-05
d Force = 0.4025685E-01[ 0.403E-01, 0.402E-01] d Ewald = 0.4025679E-01 0.618E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.610E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.6246
eigenvalue spectrum of G is 37.4053 9.4609 9.4609 11.7125 10.2567 4.7647 3.0097 3.0097 2.8664 2.8664
1.1423 1.1423 0.6059 0.6059 1.0595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.8958019E-03 (-0.1079141E-01)
number of electron 64.0000018 magnetization
augmentation part 0.4921408 magnetization
free energy = -0.134501486787E+03 energy without entropy= -0.134516780670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2079668E-03 (-0.2541318E-03)
number of electron 64.0000018 magnetization
augmentation part 0.4919085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8796
0.8796
free energy = -0.134501694754E+03 energy without entropy= -0.134517018497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) : 0.1765827E-04 (-0.4108454E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4918801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6073
1.0349 2.1797
free energy = -0.134501677095E+03 energy without entropy= -0.134516983707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) : 0.4986156E-05 (-0.8500648E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4918801 magnetization
free energy = -0.134501672109E+03 energy without entropy= -0.134516927683E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3317 2 -71.9444 3 -72.2323 4 -93.2273 5 -92.8959
6 -93.0069 7 -92.7682 8 -92.6888 9 -92.6299 10 -80.0822
11 -40.0996 12 -40.0470 13 -40.1517 14 -39.9966 15 -40.0155
16 -40.1304 17 -40.2601 18 -40.1561 19 -44.4159 20 -39.6799
21 -39.7070 22 -39.9865 23 -39.8275 24 -39.8223 25 -39.7435
26 -39.8033 27 -39.7915 28 -42.9360 29 -42.8454
E-fermi : -5.0862 XC(G=0): -1.8797 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4481 2.00000
2 -20.3991 2.00000
3 -20.1003 2.00000
4 -19.6229 2.00000
5 -13.4907 2.00000
6 -12.9868 2.00000
7 -12.7992 2.00000
8 -12.6895 2.00000
9 -12.1423 2.00000
10 -11.4173 2.00000
11 -11.2464 2.00000
12 -10.7060 2.00000
13 -9.4066 2.00000
14 -9.2731 2.00000
15 -9.0526 2.00000
16 -8.8911 2.00000
17 -8.6683 2.00000
18 -8.4485 2.00000
19 -8.1465 2.00000
20 -8.0431 2.00000
21 -7.7976 2.00000
22 -7.6410 2.00000
23 -7.4114 2.00000
24 -7.3161 2.00000
25 -7.2706 2.00000
26 -7.2142 2.00000
27 -7.1406 2.00000
28 -6.9676 2.00000
29 -6.8006 2.00000
30 -5.7747 2.00001
31 -5.5030 2.01207
32 -5.2495 1.98831
33 -0.5689 -0.00000
34 -0.2942 -0.00000
35 -0.0456 -0.00000
36 0.0428 -0.00000
37 0.1355 -0.00000
38 0.4366 0.00000
39 0.5108 0.00000
40 0.6571 0.00000
41 0.7167 0.00000
42 0.8016 0.00000
43 0.8654 0.00000
44 0.9432 0.00000
45 1.0561 0.00000
46 1.1425 0.00000
47 1.2006 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4480 2.00000
2 -20.3991 2.00000
3 -20.1002 2.00000
4 -19.6229 2.00000
5 -13.4906 2.00000
6 -12.9868 2.00000
7 -12.7992 2.00000
8 -12.6894 2.00000
9 -12.1422 2.00000
10 -11.4170 2.00000
11 -11.2462 2.00000
12 -10.7059 2.00000
13 -9.4065 2.00000
14 -9.2730 2.00000
15 -9.0525 2.00000
16 -8.8910 2.00000
17 -8.6681 2.00000
18 -8.4484 2.00000
19 -8.1464 2.00000
20 -8.0431 2.00000
21 -7.7977 2.00000
22 -7.6410 2.00000
23 -7.4112 2.00000
24 -7.3160 2.00000
25 -7.2705 2.00000
26 -7.2141 2.00000
27 -7.1404 2.00000
28 -6.9674 2.00000
29 -6.8006 2.00000
30 -5.7745 2.00001
31 -5.5027 2.01213
32 -5.2493 1.98793
33 -0.5730 -0.00000
34 -0.2135 -0.00000
35 -0.0396 -0.00000
36 0.0763 -0.00000
37 0.1258 -0.00000
38 0.4510 0.00000
39 0.4882 0.00000
40 0.6598 0.00000
41 0.7403 0.00000
42 0.7936 0.00000
43 0.8927 0.00000
44 0.9357 0.00000
45 0.9679 0.00000
46 1.0197 0.00000
47 1.1216 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4480 2.00000
2 -20.3991 2.00000
3 -20.1002 2.00000
4 -19.6229 2.00000
5 -13.4905 2.00000
6 -12.9867 2.00000
7 -12.7991 2.00000
8 -12.6894 2.00000
9 -12.1422 2.00000
10 -11.4171 2.00000
11 -11.2462 2.00000
12 -10.7059 2.00000
13 -9.4065 2.00000
14 -9.2731 2.00000
15 -9.0525 2.00000
16 -8.8909 2.00000
17 -8.6682 2.00000
18 -8.4485 2.00000
19 -8.1464 2.00000
20 -8.0430 2.00000
21 -7.7975 2.00000
22 -7.6410 2.00000
23 -7.4112 2.00000
24 -7.3161 2.00000
25 -7.2706 2.00000
26 -7.2143 2.00000
27 -7.1405 2.00000
28 -6.9675 2.00000
29 -6.8005 2.00000
30 -5.7742 2.00001
31 -5.5025 2.01218
32 -5.2493 1.98776
33 -0.5761 -0.00000
34 -0.2750 -0.00000
35 0.0047 -0.00000
36 0.0914 -0.00000
37 0.1597 -0.00000
38 0.3673 0.00000
39 0.5385 0.00000
40 0.5979 0.00000
41 0.6921 0.00000
42 0.7544 0.00000
43 0.8817 0.00000
44 0.9763 0.00000
45 1.0302 0.00000
46 1.1486 0.00000
47 1.1751 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4479 2.00000
2 -20.3991 2.00000
3 -20.1002 2.00000
4 -19.6229 2.00000
5 -13.4905 2.00000
6 -12.9867 2.00000
7 -12.7990 2.00000
8 -12.6894 2.00000
9 -12.1421 2.00000
10 -11.4169 2.00000
11 -11.2461 2.00000
12 -10.7057 2.00000
13 -9.4064 2.00000
14 -9.2729 2.00000
15 -9.0525 2.00000
16 -8.8909 2.00000
17 -8.6681 2.00000
18 -8.4484 2.00000
19 -8.1462 2.00000
20 -8.0430 2.00000
21 -7.7977 2.00000
22 -7.6410 2.00000
23 -7.4111 2.00000
24 -7.3159 2.00000
25 -7.2705 2.00000
26 -7.2142 2.00000
27 -7.1404 2.00000
28 -6.9674 2.00000
29 -6.8005 2.00000
30 -5.7742 2.00001
31 -5.5024 2.01220
32 -5.2491 1.98737
33 -0.5793 -0.00000
34 -0.2069 -0.00000
35 0.0013 -0.00000
36 0.1004 -0.00000
37 0.2200 -0.00000
38 0.4149 0.00000
39 0.5028 0.00000
40 0.6113 0.00000
41 0.6720 0.00000
42 0.8322 0.00000
43 0.8505 0.00000
44 0.9397 0.00000
45 1.0082 0.00000
46 1.0205 0.00000
47 1.0745 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.855
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.021 0.010 0.008 0.004 -0.005 -0.003
-3.446 1.655 0.030 -0.005 -0.004 -0.004 0.003 0.002
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.010 -0.005 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.60147 -225.08138 -238.11497 230.01156 -63.45286 12.26951
Hartree 2490.36432 484.95684 447.38185 131.62721 -50.23182 3.83241
E(xc) -230.19919 -230.92980 -230.83917 0.21318 -0.00916 0.11559
Local -5275.94327 -914.62464 -862.42270 -357.65217 115.02575 -10.92689
n-local 108.57066 106.85707 104.62165 1.32886 0.64918 0.25822
augment -20.32347 -20.07956 -20.94319 0.05779 0.18188 -0.26816
Kinetic 773.91693 790.12224 791.62900 -5.39018 -2.19579 -5.37414
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5432636 -3.3099469 -3.2182398 0.1962510 -0.0328160 -0.0934492
in kB -1.8864626 -2.4551490 -2.3871254 0.1455689 -0.0243412 -0.0693158
external PRESSURE = -2.2429123 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.215E+02 -.148E+02 -.347E+02 -.201E+02 0.148E+02 -.764E-01 -.144E+01 -.784E-01 -.968E-02 0.147E-02 0.453E-02
-.315E+02 -.106E+02 -.257E+02 0.305E+02 0.115E+02 0.244E+02 0.103E+01 -.876E+00 0.129E+01 0.576E-02 -.398E-02 -.147E-02
0.599E+02 0.355E+02 0.609E+02 -.530E+02 -.360E+02 -.545E+02 -.691E+01 0.536E+00 -.633E+01 0.562E-02 -.380E-02 -.120E-02
0.108E+02 -.919E+02 -.995E+02 -.114E+02 0.929E+02 0.102E+03 0.571E+00 -.109E+01 -.218E+01 -.694E-02 0.958E-03 0.338E-02
0.990E+02 -.653E+01 0.233E+02 -.101E+03 0.680E+01 -.234E+02 0.237E+01 -.284E+00 0.722E-01 0.401E-03 0.661E-04 0.120E-02
-.262E+02 0.135E+03 -.129E+02 0.267E+02 -.137E+03 0.132E+02 -.507E+00 0.205E+01 -.214E+00 -.201E-02 -.119E-02 0.525E-03
-.544E+02 0.215E+01 0.120E+03 0.544E+02 -.253E+01 -.122E+03 0.200E-01 0.381E+00 0.210E+01 0.128E-02 -.148E-02 -.842E-03
-.863E+02 -.598E+02 -.366E+02 0.881E+02 0.601E+02 0.370E+02 -.186E+01 -.314E+00 -.391E+00 0.944E-03 -.111E-02 -.101E-02
0.445E+02 0.493E+02 -.123E+03 -.450E+02 -.499E+02 0.125E+03 0.512E+00 0.632E+00 -.234E+01 0.969E-03 -.992E-03 0.517E-03
-.113E+03 -.955E+02 0.777E+02 0.149E+03 0.905E+02 -.645E+02 -.352E+02 0.506E+01 -.132E+02 -.238E-01 0.518E-02 -.706E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.383E+00 -.410E-03 -.103E-03 -.868E-05
-.205E+02 -.688E+01 -.457E+02 0.224E+02 0.640E+01 0.482E+02 -.187E+01 0.481E+00 -.252E+01 -.628E-03 0.125E-03 0.763E-03
0.182E+02 -.383E+02 0.417E+01 -.190E+02 0.412E+02 -.422E+01 0.800E+00 -.299E+01 0.445E-01 0.117E-03 -.378E-04 0.239E-03
0.184E+02 0.180E+02 -.268E+02 -.199E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.225E+01 0.122E-03 0.680E-04 -.463E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.803E+00 0.128E+01 0.266E+01 -.129E-03 -.274E-04 0.109E-03
-.176E+02 0.264E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.559E+00 0.233E+01 -.163E-03 -.509E-03 -.167E-03
0.208E+02 0.408E+02 0.326E+00 -.231E+02 -.428E+02 -.481E+00 0.234E+01 0.200E+01 0.158E+00 -.216E-03 0.854E-04 0.111E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 -.258E-03 -.240E-03 0.192E-03
0.232E+02 -.356E+02 0.964E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.204E+01 0.753E+01 -.285E-02 0.125E-02 -.383E-02
-.114E+02 -.335E+02 0.359E+02 0.121E+02 0.360E+02 -.374E+02 -.779E+00 -.250E+01 0.159E+01 0.228E-03 -.265E-03 -.171E-03
-.204E+02 0.357E+02 0.309E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.245E+01 0.133E+01 -.918E-04 -.840E-05 0.131E-03
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.509E+00 0.261E+01 0.227E-03 -.373E-03 0.690E-04
-.223E+02 0.180E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 0.559E-04 -.103E-03 -.831E-04
-.434E+01 -.403E+02 -.223E+02 0.408E+01 0.430E+02 0.238E+02 0.245E+00 -.267E+01 -.146E+01 0.243E-03 0.117E-03 -.156E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.466E+00 0.657E-04 -.206E-03 0.213E-03
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.344E+01 0.471E+02 -.171E+01 -.256E+00 -.249E+01 0.455E-04 -.153E-03 0.557E-04
0.881E+01 0.443E+02 -.134E+02 -.953E+01 -.473E+02 0.130E+02 0.714E+00 0.295E+01 0.367E+00 0.231E-03 -.120E-03 -.957E-04
0.331E+02 0.703E+02 0.389E+02 -.359E+02 -.764E+02 -.416E+02 0.279E+01 0.611E+01 0.278E+01 0.335E-03 -.786E-03 -.322E-03
0.508E+02 -.477E+02 0.103E+01 -.559E+02 0.528E+02 -.131E-01 0.505E+01 -.511E+01 -.102E+01 0.156E-04 0.238E-03 -.404E-04
-----------------------------------------------------------------------------------------------
0.308E+02 -.412E+01 0.149E+02 -.142E-13 0.128E-12 0.112E-12 -.307E+02 0.412E+01 -.149E+02 -.305E-01 -.593E-02 -.447E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79193 5.86184 6.26178 0.052459 -0.007424 -0.010246
11.68023 5.60945 6.56476 -0.032542 0.004893 0.005892
9.41754 5.08798 4.96037 -0.049499 0.010808 0.001969
4.81759 7.24226 6.51687 0.001340 -0.009977 0.001157
2.06702 5.98791 5.97683 -0.010325 -0.008981 0.001961
4.45511 4.23733 6.33476 -0.003392 0.008277 0.001371
11.10771 5.38818 4.92783 0.008800 0.003586 0.000841
13.22553 6.33165 6.91798 -0.004868 0.000631 0.008086
10.72885 4.98440 7.89447 -0.010999 -0.002635 -0.000396
5.91172 7.48562 5.28764 0.056632 -0.001546 -0.018366
3.92866 8.42720 6.69200 0.006261 -0.001184 -0.000141
5.69590 7.00820 7.69446 0.009217 -0.001326 -0.006257
1.69591 7.43230 5.95526 0.007655 0.007413 -0.003863
1.32140 5.28830 7.06178 0.006481 0.002334 -0.010163
1.68810 5.36144 4.67360 0.009872 0.000583 -0.007799
5.38503 3.96592 5.19725 0.004540 -0.001129 -0.001828
3.30688 3.28525 6.25436 0.007127 -0.006777 0.002983
5.19575 4.02985 7.61395 0.013357 -0.001699 0.000374
5.56256 7.72358 4.41329 0.011727 -0.003748 0.012213
11.49159 6.61369 4.16185 -0.005567 -0.002557 0.005726
11.71961 4.18578 4.28369 -0.015131 -0.002787 0.001302
13.93735 6.56997 5.62197 0.000510 -0.008411 0.008085
14.05027 5.41906 7.76107 -0.017348 0.008535 0.021092
13.10152 7.63859 7.63437 -0.014576 0.007793 -0.003292
9.47309 5.75859 8.12207 -0.014229 -0.005716 -0.006578
11.58780 5.12485 9.11357 -0.016100 -0.000575 0.003481
10.38459 3.54271 7.71429 -0.005821 -0.004077 -0.001602
9.02694 4.23783 4.56658 -0.000960 0.021643 -0.003134
8.71036 5.80591 5.09834 0.005380 -0.005947 -0.002865
-----------------------------------------------------------------------------------
total drift: 0.022940 -0.003510 0.008206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5016721091 eV
energy without entropy= -134.5169276833 energy(sigma->0) = -134.50675730
d Force =-0.7522392E-03[-0.807E-03,-0.698E-03] d Energy =-0.7053571E-03-0.469E-04
d Force = 0.8099599E-01[ 0.804E-01, 0.816E-01] d Ewald = 0.8099611E-01-0.120E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.712E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.8162
eigenvalue spectrum of G is 28.2072 12.8143 8.7568 7.8800 7.8800 3.2692 3.2692 4.9888 2.8836 2.8836
0.2679 0.2679 1.5735 1.1148 1.1858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.7888456E-03 (-0.1595080E-01)
number of electron 64.0000018 magnetization
augmentation part 0.4918571 magnetization
free energy = -0.134502465941E+03 energy without entropy= -0.134517753180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2507424E-03 (-0.3212479E-03)
number of electron 64.0000018 magnetization
augmentation part 0.4920034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9500
0.9500
free energy = -0.134502716683E+03 energy without entropy= -0.134517973852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) : 0.3074555E-04 (-0.5614798E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4920352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
1.0268 2.3113
free energy = -0.134502685938E+03 energy without entropy= -0.134517969563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1087483E-04 (-0.9258893E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4918362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
2.2360 1.0467 0.8756
free energy = -0.134502675063E+03 energy without entropy= -0.134518021528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.8394973E-06 (-0.2088286E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4918362 magnetization
free energy = -0.134502675902E+03 energy without entropy= -0.134518015213E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3339 2 -71.9456 3 -72.2290 4 -93.2275 5 -92.8970
6 -93.0071 7 -92.7683 8 -92.6889 9 -92.6307 10 -80.0732
11 -40.1000 12 -40.0468 13 -40.1513 14 -39.9986 15 -40.0143
16 -40.1291 17 -40.2605 18 -40.1554 19 -44.4136 20 -39.6808
21 -39.7062 22 -39.9847 23 -39.8282 24 -39.8210 25 -39.7449
26 -39.8042 27 -39.7922 28 -42.9363 29 -42.8419
E-fermi : -5.0868 XC(G=0): -1.8761 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4425 2.00000
2 -20.3976 2.00000
3 -20.1021 2.00000
4 -19.6226 2.00000
5 -13.4884 2.00000
6 -12.9868 2.00000
7 -12.7994 2.00000
8 -12.6887 2.00000
9 -12.1411 2.00000
10 -11.4156 2.00000
11 -11.2454 2.00000
12 -10.7051 2.00000
13 -9.4053 2.00000
14 -9.2727 2.00000
15 -9.0521 2.00000
16 -8.8914 2.00000
17 -8.6671 2.00000
18 -8.4481 2.00000
19 -8.1452 2.00000
20 -8.0426 2.00000
21 -7.7970 2.00000
22 -7.6399 2.00000
23 -7.4109 2.00000
24 -7.3162 2.00000
25 -7.2707 2.00000
26 -7.2137 2.00000
27 -7.1416 2.00000
28 -6.9675 2.00000
29 -6.7983 2.00000
30 -5.7758 2.00001
31 -5.5021 2.01240
32 -5.2500 1.98798
33 -0.5690 -0.00000
34 -0.2949 -0.00000
35 -0.0461 -0.00000
36 0.0454 -0.00000
37 0.1367 -0.00000
38 0.4370 0.00000
39 0.5111 0.00000
40 0.6562 0.00000
41 0.7161 0.00000
42 0.8028 0.00000
43 0.8663 0.00000
44 0.9394 0.00000
45 1.0575 0.00000
46 1.1428 0.00000
47 1.2001 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4424 2.00000
2 -20.3975 2.00000
3 -20.1021 2.00000
4 -19.6226 2.00000
5 -13.4884 2.00000
6 -12.9868 2.00000
7 -12.7993 2.00000
8 -12.6887 2.00000
9 -12.1410 2.00000
10 -11.4153 2.00000
11 -11.2453 2.00000
12 -10.7050 2.00000
13 -9.4052 2.00000
14 -9.2725 2.00000
15 -9.0520 2.00000
16 -8.8913 2.00000
17 -8.6670 2.00000
18 -8.4480 2.00000
19 -8.1450 2.00000
20 -8.0426 2.00000
21 -7.7971 2.00000
22 -7.6399 2.00000
23 -7.4107 2.00000
24 -7.3162 2.00000
25 -7.2706 2.00000
26 -7.2136 2.00000
27 -7.1414 2.00000
28 -6.9673 2.00000
29 -6.7983 2.00000
30 -5.7757 2.00001
31 -5.5018 2.01246
32 -5.2499 1.98760
33 -0.5731 -0.00000
34 -0.2139 -0.00000
35 -0.0407 -0.00000
36 0.0769 -0.00000
37 0.1277 -0.00000
38 0.4513 0.00000
39 0.4880 0.00000
40 0.6598 0.00000
41 0.7399 0.00000
42 0.7987 0.00000
43 0.8929 0.00000
44 0.9383 0.00000
45 0.9678 0.00000
46 1.0197 0.00000
47 1.1217 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4424 2.00000
2 -20.3975 2.00000
3 -20.1021 2.00000
4 -19.6226 2.00000
5 -13.4883 2.00000
6 -12.9868 2.00000
7 -12.7993 2.00000
8 -12.6886 2.00000
9 -12.1410 2.00000
10 -11.4154 2.00000
11 -11.2453 2.00000
12 -10.7050 2.00000
13 -9.4052 2.00000
14 -9.2726 2.00000
15 -9.0520 2.00000
16 -8.8913 2.00000
17 -8.6670 2.00000
18 -8.4480 2.00000
19 -8.1451 2.00000
20 -8.0426 2.00000
21 -7.7969 2.00000
22 -7.6399 2.00000
23 -7.4107 2.00000
24 -7.3162 2.00000
25 -7.2707 2.00000
26 -7.2138 2.00000
27 -7.1416 2.00000
28 -6.9675 2.00000
29 -6.7982 2.00000
30 -5.7754 2.00001
31 -5.5016 2.01251
32 -5.2498 1.98743
33 -0.5762 -0.00000
34 -0.2752 -0.00000
35 0.0040 -0.00000
36 0.0925 -0.00000
37 0.1615 -0.00000
38 0.3643 0.00000
39 0.5415 0.00000
40 0.5987 0.00000
41 0.6924 0.00000
42 0.7547 0.00000
43 0.8833 0.00000
44 0.9810 0.00000
45 1.0303 0.00000
46 1.1483 0.00000
47 1.1737 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4423 2.00000
2 -20.3975 2.00000
3 -20.1021 2.00000
4 -19.6226 2.00000
5 -13.4883 2.00000
6 -12.9868 2.00000
7 -12.7992 2.00000
8 -12.6886 2.00000
9 -12.1410 2.00000
10 -11.4152 2.00000
11 -11.2452 2.00000
12 -10.7048 2.00000
13 -9.4051 2.00000
14 -9.2725 2.00000
15 -9.0520 2.00000
16 -8.8912 2.00000
17 -8.6669 2.00000
18 -8.4480 2.00000
19 -8.1449 2.00000
20 -8.0425 2.00000
21 -7.7971 2.00000
22 -7.6399 2.00000
23 -7.4106 2.00000
24 -7.3161 2.00000
25 -7.2706 2.00000
26 -7.2138 2.00000
27 -7.1415 2.00000
28 -6.9674 2.00000
29 -6.7982 2.00000
30 -5.7754 2.00001
31 -5.5015 2.01253
32 -5.2496 1.98703
33 -0.5794 -0.00000
34 -0.2071 -0.00000
35 0.0007 -0.00000
36 0.1013 -0.00000
37 0.2208 -0.00000
38 0.4120 0.00000
39 0.5037 0.00000
40 0.6144 0.00000
41 0.6723 0.00000
42 0.8282 0.00000
43 0.8521 0.00000
44 0.9437 0.00000
45 1.0088 0.00000
46 1.0205 0.00000
47 1.0761 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.528 -3.447 -0.021 0.012 0.005 0.004 -0.005 -0.002
-3.447 1.655 0.029 -0.006 -0.001 -0.004 0.003 0.001
-0.021 0.029 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.012 -0.006 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.005 -0.001 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.001 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.10741 -224.87893 -237.78648 229.66738 -63.35428 12.61860
Hartree 2489.95485 485.14140 447.56791 131.31116 -50.26024 4.01074
E(xc) -230.19924 -230.92896 -230.83672 0.21320 -0.00863 0.11585
Local -5275.06664 -915.04852 -862.91218 -356.98918 114.99645 -11.42335
n-local 108.57353 106.86019 104.62070 1.32391 0.66074 0.26467
augment -20.32779 -20.08234 -20.94708 0.05754 0.17978 -0.26881
Kinetic 773.87826 790.11830 791.55404 -5.38674 -2.24353 -5.40197
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6103314 -3.3495693 -3.2705276 0.1972644 -0.0297072 -0.0842765
in kB -1.9362101 -2.4845389 -2.4259098 0.1463206 -0.0220353 -0.0625120
external PRESSURE = -2.2822196 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.215E+02 -.147E+02 -.348E+02 -.201E+02 0.148E+02 -.947E-01 -.144E+01 -.632E-01 0.869E-02 -.134E-02 -.300E-02
-.316E+02 -.107E+02 -.257E+02 0.306E+02 0.116E+02 0.244E+02 0.104E+01 -.892E+00 0.128E+01 -.674E-02 0.329E-02 0.210E-02
0.598E+02 0.355E+02 0.608E+02 -.529E+02 -.361E+02 -.544E+02 -.689E+01 0.570E+00 -.639E+01 -.549E-02 0.404E-02 0.188E-02
0.109E+02 -.919E+02 -.994E+02 -.114E+02 0.929E+02 0.102E+03 0.569E+00 -.109E+01 -.218E+01 0.294E-02 -.991E-03 -.190E-02
0.991E+02 -.654E+01 0.233E+02 -.101E+03 0.682E+01 -.234E+02 0.237E+01 -.283E+00 0.733E-01 0.571E-04 -.304E-04 -.871E-03
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.505E+00 0.204E+01 -.215E+00 0.128E-02 0.938E-03 -.413E-03
-.545E+02 0.216E+01 0.120E+03 0.545E+02 -.255E+01 -.122E+03 0.131E-01 0.380E+00 0.210E+01 -.144E-02 0.102E-02 0.213E-03
-.864E+02 -.598E+02 -.367E+02 0.883E+02 0.601E+02 0.371E+02 -.185E+01 -.315E+00 -.398E+00 -.537E-03 0.105E-02 0.131E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.500E+02 0.125E+03 0.517E+00 0.632E+00 -.235E+01 -.872E-03 0.771E-03 -.272E-04
-.113E+03 -.957E+02 0.777E+02 0.149E+03 0.906E+02 -.645E+02 -.352E+02 0.503E+01 -.132E+02 0.123E-01 -.161E-02 0.408E-03
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.384E+00 0.137E-03 -.353E-04 -.501E-04
-.205E+02 -.689E+01 -.457E+02 0.224E+02 0.640E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 0.174E-03 -.164E-03 -.273E-03
0.183E+02 -.382E+02 0.416E+01 -.191E+02 0.412E+02 -.420E+01 0.799E+00 -.299E+01 0.440E-01 -.107E-04 0.599E-04 -.156E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.146E+01 -.225E+01 -.119E-04 -.940E-04 0.148E-03
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.164E+02 -.410E+02 0.803E+00 0.128E+01 0.266E+01 0.140E-03 -.997E-05 -.135E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.562E+00 0.233E+01 0.536E-04 0.295E-03 0.888E-04
0.208E+02 0.408E+02 0.303E+00 -.231E+02 -.428E+02 -.456E+00 0.234E+01 0.200E+01 0.156E+00 0.779E-04 -.289E-04 -.993E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.434E+00 -.265E+01 0.121E-03 0.146E-03 -.115E-03
0.232E+02 -.355E+02 0.964E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.753E+01 0.124E-02 -.698E-03 0.191E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.781E+00 -.250E+01 0.160E+01 -.209E-03 0.205E-03 0.111E-04
-.204E+02 0.357E+02 0.309E+02 0.216E+02 -.382E+02 -.323E+02 -.127E+01 0.246E+01 0.132E+01 0.547E-04 0.858E-06 -.180E-03
-.190E+02 -.146E+02 0.281E+02 0.205E+02 0.151E+02 -.307E+02 -.143E+01 -.503E+00 0.261E+01 -.124E-03 0.333E-03 -.152E-03
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.175E+01 -.369E-04 0.129E-04 0.144E-03
-.435E+01 -.404E+02 -.223E+02 0.409E+01 0.430E+02 0.237E+02 0.247E+00 -.267E+01 -.145E+01 -.157E-03 -.148E-03 0.219E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.158E+01 -.466E+00 0.534E-04 0.798E-04 -.359E-04
-.124E+02 0.369E+01 -.446E+02 0.141E+02 -.343E+01 0.471E+02 -.171E+01 -.258E+00 -.249E+01 0.165E-04 0.132E-03 0.367E-04
0.877E+01 0.443E+02 -.134E+02 -.948E+01 -.473E+02 0.130E+02 0.710E+00 0.296E+01 0.368E+00 -.169E-03 0.177E-03 0.153E-03
0.331E+02 0.702E+02 0.390E+02 -.359E+02 -.763E+02 -.418E+02 0.279E+01 0.610E+01 0.279E+01 -.107E-03 0.882E-03 0.339E-03
0.508E+02 -.477E+02 0.104E+01 -.558E+02 0.528E+02 -.185E-01 0.505E+01 -.511E+01 -.102E+01 0.552E-03 -.681E-03 -.928E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.413E+01 0.150E+02 0.142E-13 0.711E-14 -.622E-13 -.308E+02 0.412E+01 -.150E+02 0.120E-01 0.760E-02 0.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79433 5.86149 6.26105 0.040246 -0.006598 -0.006270
11.67809 5.61014 6.56508 -0.030901 -0.000493 0.009885
9.41569 5.08871 4.96083 -0.040130 0.017733 0.004945
4.81975 7.24194 6.51627 0.006388 -0.001787 -0.002399
2.06934 5.98781 5.97627 -0.010370 -0.006043 -0.002043
4.45705 4.23698 6.33450 -0.001569 0.003789 0.001405
11.10614 5.38861 4.92810 0.001602 -0.001979 0.001180
13.22315 6.33194 6.91976 0.002764 0.003576 0.000813
10.72638 4.98407 7.89451 -0.002951 -0.003170 -0.006398
5.91408 7.48578 5.28703 0.030178 -0.000306 -0.021041
3.93069 8.42682 6.69176 0.007146 -0.002390 -0.000430
5.69825 7.00802 7.69366 0.010140 -0.001717 -0.004981
1.69834 7.43232 5.95501 0.008966 0.006032 -0.003705
1.32332 5.28806 7.06068 0.005540 0.000856 -0.007128
1.69050 5.36174 4.67267 0.011148 0.001217 -0.006028
5.38660 3.96432 5.19679 0.003626 0.000079 -0.000330
3.30852 3.28515 6.25486 0.008159 -0.006338 0.003326
5.19822 4.02992 7.61356 0.013030 -0.001603 -0.000943
5.56469 7.72317 4.41248 0.012260 -0.004270 0.015229
11.49087 6.61332 4.16144 -0.003849 -0.001000 0.005639
11.71722 4.18543 4.28432 -0.014162 -0.001048 0.002310
13.93766 6.56764 5.62450 -0.000304 -0.008776 0.010389
14.04605 5.42040 7.76578 -0.015054 0.007707 0.021260
13.09852 7.64029 7.63341 -0.012918 0.008131 -0.002744
9.47012 5.75718 8.12196 -0.015007 -0.004828 -0.006442
11.58539 5.12535 9.11343 -0.016075 -0.001179 0.004475
10.38373 3.54204 7.71386 -0.005201 -0.003708 -0.001239
9.02495 4.23983 4.56470 -0.001377 0.016925 -0.005179
8.70886 5.80716 5.09876 0.008676 -0.008813 -0.003551
-----------------------------------------------------------------------------------
total drift: -0.005036 -0.002665 0.010648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5026759025 eV
energy without entropy= -134.5180152133 energy(sigma->0) = -134.50778901
d Force = 0.1032640E-02[ 0.952E-03, 0.111E-02] d Energy = 0.1003793E-02 0.288E-04
d Force =-0.3687943E-01[-0.375E-01,-0.363E-01] d Ewald =-0.3687967E-01 0.241E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.489E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.7771
eigenvalue spectrum of G is 26.2956 11.8882 8.5848 6.8963 6.8963 6.6379 3.5107 3.5107 3.7863 3.7863
2.2126 0.3094 0.3094 1.0162 1.0162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.6411526E-03 (-0.6315536E-02)
number of electron 64.0000018 magnetization
augmentation part 0.4920035 magnetization
free energy = -0.134502033910E+03 energy without entropy= -0.134517361918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1045831E-03 (-0.1321458E-03)
number of electron 64.0000018 magnetization
augmentation part 0.4919244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9130
0.9130
free energy = -0.134502138493E+03 energy without entropy= -0.134517490488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.1023914E-04 (-0.2385302E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4918780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6112
1.0306 2.1918
free energy = -0.134502128254E+03 energy without entropy= -0.134517474258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) : 0.3093878E-05 (-0.3830297E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4918780 magnetization
free energy = -0.134502125160E+03 energy without entropy= -0.134517439475E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3327 2 -71.9449 3 -72.2308 4 -93.2282 5 -92.8956
6 -93.0067 7 -92.7685 8 -92.6888 9 -92.6303 10 -80.0792
11 -40.0995 12 -40.0480 13 -40.1512 14 -39.9972 15 -40.0150
16 -40.1300 17 -40.2591 18 -40.1557 19 -44.4143 20 -39.6811
21 -39.7062 22 -39.9857 23 -39.8281 24 -39.8215 25 -39.7443
26 -39.8033 27 -39.7917 28 -42.9379 29 -42.8430
E-fermi : -5.0868 XC(G=0): -1.8802 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4458 2.00000
2 -20.3988 2.00000
3 -20.1007 2.00000
4 -19.6232 2.00000
5 -13.4897 2.00000
6 -12.9869 2.00000
7 -12.7992 2.00000
8 -12.6892 2.00000
9 -12.1414 2.00000
10 -11.4162 2.00000
11 -11.2463 2.00000
12 -10.7058 2.00000
13 -9.4056 2.00000
14 -9.2727 2.00000
15 -9.0525 2.00000
16 -8.8913 2.00000
17 -8.6679 2.00000
18 -8.4483 2.00000
19 -8.1462 2.00000
20 -8.0430 2.00000
21 -7.7970 2.00000
22 -7.6404 2.00000
23 -7.4111 2.00000
24 -7.3161 2.00000
25 -7.2707 2.00000
26 -7.2141 2.00000
27 -7.1410 2.00000
28 -6.9677 2.00000
29 -6.7999 2.00000
30 -5.7750 2.00001
31 -5.5026 2.01230
32 -5.2500 1.98808
33 -0.5693 -0.00000
34 -0.2944 -0.00000
35 -0.0460 -0.00000
36 0.0434 -0.00000
37 0.1356 -0.00000
38 0.4366 0.00000
39 0.5107 0.00000
40 0.6567 0.00000
41 0.7163 0.00000
42 0.8021 0.00000
43 0.8651 0.00000
44 0.9420 0.00000
45 1.0563 0.00000
46 1.1429 0.00000
47 1.2003 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4457 2.00000
2 -20.3987 2.00000
3 -20.1007 2.00000
4 -19.6231 2.00000
5 -13.4897 2.00000
6 -12.9868 2.00000
7 -12.7991 2.00000
8 -12.6892 2.00000
9 -12.1413 2.00000
10 -11.4160 2.00000
11 -11.2461 2.00000
12 -10.7056 2.00000
13 -9.4055 2.00000
14 -9.2726 2.00000
15 -9.0524 2.00000
16 -8.8913 2.00000
17 -8.6678 2.00000
18 -8.4483 2.00000
19 -8.1461 2.00000
20 -8.0430 2.00000
21 -7.7970 2.00000
22 -7.6404 2.00000
23 -7.4109 2.00000
24 -7.3160 2.00000
25 -7.2706 2.00000
26 -7.2140 2.00000
27 -7.1408 2.00000
28 -6.9675 2.00000
29 -6.7999 2.00000
30 -5.7748 2.00001
31 -5.5023 2.01236
32 -5.2499 1.98769
33 -0.5734 -0.00000
34 -0.2136 -0.00000
35 -0.0402 -0.00000
36 0.0766 -0.00000
37 0.1262 -0.00000
38 0.4505 0.00000
39 0.4881 0.00000
40 0.6597 0.00000
41 0.7400 0.00000
42 0.7948 0.00000
43 0.8924 0.00000
44 0.9363 0.00000
45 0.9680 0.00000
46 1.0196 0.00000
47 1.1208 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4457 2.00000
2 -20.3987 2.00000
3 -20.1007 2.00000
4 -19.6231 2.00000
5 -13.4896 2.00000
6 -12.9868 2.00000
7 -12.7991 2.00000
8 -12.6892 2.00000
9 -12.1413 2.00000
10 -11.4161 2.00000
11 -11.2462 2.00000
12 -10.7056 2.00000
13 -9.4055 2.00000
14 -9.2726 2.00000
15 -9.0524 2.00000
16 -8.8912 2.00000
17 -8.6678 2.00000
18 -8.4483 2.00000
19 -8.1461 2.00000
20 -8.0429 2.00000
21 -7.7968 2.00000
22 -7.6404 2.00000
23 -7.4110 2.00000
24 -7.3161 2.00000
25 -7.2708 2.00000
26 -7.2141 2.00000
27 -7.1409 2.00000
28 -6.9676 2.00000
29 -6.7998 2.00000
30 -5.7745 2.00001
31 -5.5020 2.01241
32 -5.2498 1.98753
33 -0.5765 -0.00000
34 -0.2750 -0.00000
35 0.0042 -0.00000
36 0.0918 -0.00000
37 0.1600 -0.00000
38 0.3661 0.00000
39 0.5388 0.00000
40 0.5982 0.00000
41 0.6920 0.00000
42 0.7543 0.00000
43 0.8816 0.00000
44 0.9769 0.00000
45 1.0298 0.00000
46 1.1490 0.00000
47 1.1742 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4456 2.00000
2 -20.3987 2.00000
3 -20.1007 2.00000
4 -19.6231 2.00000
5 -13.4896 2.00000
6 -12.9868 2.00000
7 -12.7990 2.00000
8 -12.6892 2.00000
9 -12.1412 2.00000
10 -11.4158 2.00000
11 -11.2460 2.00000
12 -10.7054 2.00000
13 -9.4054 2.00000
14 -9.2725 2.00000
15 -9.0524 2.00000
16 -8.8911 2.00000
17 -8.6677 2.00000
18 -8.4482 2.00000
19 -8.1459 2.00000
20 -8.0429 2.00000
21 -7.7970 2.00000
22 -7.6404 2.00000
23 -7.4108 2.00000
24 -7.3160 2.00000
25 -7.2707 2.00000
26 -7.2141 2.00000
27 -7.1408 2.00000
28 -6.9675 2.00000
29 -6.7998 2.00000
30 -5.7746 2.00001
31 -5.5019 2.01243
32 -5.2496 1.98713
33 -0.5797 -0.00000
34 -0.2070 -0.00000
35 0.0009 -0.00000
36 0.1008 -0.00000
37 0.2204 -0.00000
38 0.4136 0.00000
39 0.5028 0.00000
40 0.6117 0.00000
41 0.6718 0.00000
42 0.8311 0.00000
43 0.8510 0.00000
44 0.9400 0.00000
45 1.0084 0.00000
46 1.0201 0.00000
47 1.0746 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.021 0.010 0.008 0.004 -0.005 -0.003
-3.446 1.655 0.030 -0.004 -0.004 -0.004 0.003 0.002
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.010 -0.004 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.30619 -225.00365 -237.88921 229.83183 -63.45215 12.46610
Hartree 2490.16840 485.06298 447.45673 131.48790 -50.28159 3.91124
E(xc) -230.19874 -230.92869 -230.83733 0.21323 -0.00876 0.11590
Local -5275.47343 -914.82587 -862.69806 -357.33620 115.09901 -11.17095
n-local 108.57435 106.85495 104.62921 1.32381 0.65150 0.26154
augment -20.32528 -20.08040 -20.94515 0.05796 0.18121 -0.26910
Kinetic 773.90944 790.12720 791.58007 -5.38204 -2.21818 -5.40088
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5697863 -3.3241917 -3.2344479 0.1965083 -0.0289664 -0.0861349
in kB -1.9061358 -2.4657151 -2.3991477 0.1457598 -0.0214858 -0.0638904
external PRESSURE = -2.2569996 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.215E+02 -.148E+02 -.347E+02 -.201E+02 0.149E+02 -.738E-01 -.144E+01 -.935E-01 -.830E-02 -.320E-03 0.390E-02
-.316E+02 -.106E+02 -.257E+02 0.305E+02 0.115E+02 0.244E+02 0.103E+01 -.876E+00 0.128E+01 0.521E-02 -.302E-02 -.253E-02
0.598E+02 0.356E+02 0.607E+02 -.530E+02 -.361E+02 -.543E+02 -.690E+01 0.583E+00 -.641E+01 0.326E-02 -.462E-02 -.189E-03
0.108E+02 -.918E+02 -.994E+02 -.114E+02 0.929E+02 0.102E+03 0.562E+00 -.110E+01 -.219E+01 -.264E-02 0.163E-02 0.168E-02
0.990E+02 -.654E+01 0.233E+02 -.101E+03 0.681E+01 -.234E+02 0.237E+01 -.281E+00 0.696E-01 -.964E-04 -.374E-04 0.849E-03
-.262E+02 0.135E+03 -.129E+02 0.267E+02 -.137E+03 0.132E+02 -.508E+00 0.204E+01 -.214E+00 -.126E-02 -.118E-02 0.477E-03
-.544E+02 0.214E+01 0.120E+03 0.544E+02 -.252E+01 -.122E+03 0.136E-01 0.381E+00 0.210E+01 0.793E-03 -.109E-02 -.415E-03
-.864E+02 -.598E+02 -.366E+02 0.882E+02 0.601E+02 0.370E+02 -.185E+01 -.311E+00 -.395E+00 0.321E-03 -.895E-03 -.123E-02
0.444E+02 0.493E+02 -.123E+03 -.450E+02 -.499E+02 0.125E+03 0.517E+00 0.635E+00 -.234E+01 0.530E-03 -.688E-03 0.139E-03
-.113E+03 -.956E+02 0.778E+02 0.149E+03 0.905E+02 -.645E+02 -.352E+02 0.505E+01 -.132E+02 -.113E-01 0.224E-02 -.448E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.384E+00 -.181E-03 0.815E-04 0.620E-04
-.205E+02 -.689E+01 -.456E+02 0.224E+02 0.640E+01 0.482E+02 -.187E+01 0.480E+00 -.252E+01 -.212E-03 0.199E-03 0.495E-03
0.183E+02 -.383E+02 0.416E+01 -.190E+02 0.412E+02 -.421E+01 0.799E+00 -.299E+01 0.442E-01 0.723E-04 -.174E-04 0.174E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.146E+01 -.225E+01 0.152E-03 0.559E-04 -.627E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.803E+00 0.128E+01 0.266E+01 -.804E-04 -.175E-04 0.702E-04
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.560E+00 0.233E+01 -.595E-04 -.342E-03 -.150E-03
0.208E+02 0.408E+02 0.318E+00 -.231E+02 -.428E+02 -.471E+00 0.234E+01 0.200E+01 0.157E+00 -.145E-03 0.110E-03 0.996E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 -.170E-03 -.123E-03 0.178E-03
0.232E+02 -.356E+02 0.964E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.752E+01 -.116E-02 0.543E-03 -.161E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.374E+02 -.780E+00 -.250E+01 0.160E+01 0.225E-03 -.167E-03 -.899E-04
-.204E+02 0.357E+02 0.309E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 -.935E-04 0.417E-04 0.149E-03
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.506E+00 0.261E+01 0.627E-04 -.300E-03 0.252E-05
-.223E+02 0.180E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 0.113E-04 -.948E-04 -.903E-04
-.434E+01 -.403E+02 -.223E+02 0.408E+01 0.430E+02 0.237E+02 0.246E+00 -.267E+01 -.146E+01 0.116E-03 0.131E-03 -.161E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.465E+00 -.680E-04 -.971E-04 0.129E-03
-.124E+02 0.369E+01 -.446E+02 0.141E+02 -.344E+01 0.471E+02 -.171E+01 -.257E+00 -.249E+01 -.681E-05 -.124E-03 0.830E-04
0.879E+01 0.443E+02 -.134E+02 -.951E+01 -.473E+02 0.130E+02 0.712E+00 0.296E+01 0.367E+00 0.157E-03 -.892E-04 -.103E-03
0.331E+02 0.702E+02 0.390E+02 -.359E+02 -.763E+02 -.418E+02 0.279E+01 0.611E+01 0.279E+01 0.362E-03 -.271E-03 -.589E-04
0.508E+02 -.477E+02 0.107E+01 -.558E+02 0.528E+02 -.554E-01 0.505E+01 -.511E+01 -.102E+01 -.964E-05 -.447E-04 -.382E-04
-----------------------------------------------------------------------------------------------
0.308E+02 -.416E+01 0.150E+02 0.142E-13 0.497E-13 0.198E-13 -.308E+02 0.417E+01 -.150E+02 -.145E-01 -.851E-02 -.272E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79279 5.86143 6.26202 0.056351 -0.001720 -0.009588
11.67943 5.60963 6.56483 -0.034702 0.002865 0.009455
9.41661 5.08790 4.96128 -0.040428 0.029032 0.006850
4.81859 7.24212 6.51658 -0.003316 -0.009271 -0.002373
2.06808 5.98782 5.97667 -0.010224 -0.006721 0.000337
4.45615 4.23710 6.33477 -0.005463 0.004960 0.001660
11.10700 5.38833 4.92800 0.004809 -0.001182 0.000480
13.22449 6.33182 6.91861 -0.001164 0.004364 0.006650
10.72778 4.98425 7.89444 -0.007919 -0.003071 -0.003980
5.91243 7.48569 5.28700 0.042952 0.001140 -0.022401
3.92942 8.42696 6.69205 0.007799 -0.002831 -0.000623
5.69712 7.00822 7.69389 0.010916 -0.002090 -0.004835
1.69712 7.43228 5.95524 0.008234 0.006627 -0.003943
1.32221 5.28826 7.06127 0.004604 0.000509 -0.007823
1.68934 5.36161 4.67323 0.010198 0.000397 -0.007515
5.38578 3.96545 5.19700 0.004309 -0.000728 -0.001145
3.30779 3.28494 6.25466 0.009214 -0.006041 0.003300
5.19717 4.02970 7.61380 0.013395 -0.001925 -0.000326
5.56296 7.72356 4.41261 0.013235 -0.005168 0.017324
11.49129 6.61349 4.16172 -0.005534 -0.002103 0.005555
11.71845 4.18556 4.28388 -0.014742 -0.001587 0.001933
13.93766 6.56886 5.62300 0.000022 -0.008930 0.009121
14.04829 5.41999 7.76332 -0.015615 0.007140 0.021715
13.10006 7.63953 7.63363 -0.013846 0.006984 -0.003586
9.47175 5.75797 8.12173 -0.014364 -0.005399 -0.006210
11.58663 5.12510 9.11362 -0.016454 -0.000926 0.003006
10.38423 3.54244 7.71409 -0.005534 -0.004605 -0.001277
9.02606 4.23902 4.56543 -0.005483 0.011353 -0.008060
8.70985 5.80658 5.09865 0.008750 -0.011073 -0.003702
-----------------------------------------------------------------------------------
total drift: 0.010242 0.003855 0.007811
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5021251604 eV
energy without entropy= -134.5174394749 energy(sigma->0) = -134.50722993
d Force =-0.5606015E-03[-0.598E-03,-0.523E-03] d Energy =-0.5507421E-03-0.986E-05
d Force = 0.2867256E-01[ 0.285E-01, 0.289E-01] d Ewald = 0.2867262E-01-0.601E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.669E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.7635
eigenvalue spectrum of G is 25.2495 21.4536 13.1046 8.1032 8.1032 4.7673 4.7673 2.8647 3.7381 3.7381
2.8007 0.3043 0.3043 1.0771 1.0771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4784084E-04 (-0.1468540E-02)
number of electron 64.0000017 magnetization
augmentation part 0.4919262 magnetization
free energy = -0.134502176095E+03 energy without entropy= -0.134517526739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2062918E-04 (-0.2928657E-04)
number of electron 64.0000017 magnetization
augmentation part 0.4918911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9194
0.9194
free energy = -0.134502196724E+03 energy without entropy= -0.134517546201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1883423E-05 (-0.5795017E-06)
number of electron 64.0000017 magnetization
augmentation part 0.4918911 magnetization
free energy = -0.134502194841E+03 energy without entropy= -0.134517539429E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3332 2 -71.9458 3 -72.2301 4 -93.2282 5 -92.8957
6 -93.0070 7 -92.7685 8 -92.6889 9 -92.6303 10 -80.0744
11 -40.1002 12 -40.0470 13 -40.1507 14 -39.9970 15 -40.0148
16 -40.1295 17 -40.2594 18 -40.1562 19 -44.4155 20 -39.6806
21 -39.7065 22 -39.9860 23 -39.8277 24 -39.8214 25 -39.7444
26 -39.8024 27 -39.7923 28 -42.9362 29 -42.8414
E-fermi : -5.0874 XC(G=0): -1.8808 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4432 2.00000
2 -20.3983 2.00000
3 -20.1015 2.00000
4 -19.6233 2.00000
5 -13.4893 2.00000
6 -12.9873 2.00000
7 -12.7990 2.00000
8 -12.6893 2.00000
9 -12.1407 2.00000
10 -11.4148 2.00000
11 -11.2453 2.00000
12 -10.7051 2.00000
13 -9.4051 2.00000
14 -9.2727 2.00000
15 -9.0522 2.00000
16 -8.8915 2.00000
17 -8.6669 2.00000
18 -8.4483 2.00000
19 -8.1451 2.00000
20 -8.0433 2.00000
21 -7.7966 2.00000
22 -7.6401 2.00000
23 -7.4113 2.00000
24 -7.3158 2.00000
25 -7.2707 2.00000
26 -7.2138 2.00000
27 -7.1403 2.00000
28 -6.9675 2.00000
29 -6.7986 2.00000
30 -5.7752 2.00001
31 -5.5026 2.01242
32 -5.2505 1.98796
33 -0.5695 -0.00000
34 -0.2949 -0.00000
35 -0.0461 -0.00000
36 0.0436 -0.00000
37 0.1351 -0.00000
38 0.4365 0.00000
39 0.5104 0.00000
40 0.6566 0.00000
41 0.7157 0.00000
42 0.8020 0.00000
43 0.8652 0.00000
44 0.9414 0.00000
45 1.0563 0.00000
46 1.1428 0.00000
47 1.2000 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4431 2.00000
2 -20.3983 2.00000
3 -20.1014 2.00000
4 -19.6233 2.00000
5 -13.4892 2.00000
6 -12.9873 2.00000
7 -12.7990 2.00000
8 -12.6893 2.00000
9 -12.1406 2.00000
10 -11.4146 2.00000
11 -11.2451 2.00000
12 -10.7050 2.00000
13 -9.4050 2.00000
14 -9.2726 2.00000
15 -9.0522 2.00000
16 -8.8914 2.00000
17 -8.6668 2.00000
18 -8.4482 2.00000
19 -8.1450 2.00000
20 -8.0433 2.00000
21 -7.7967 2.00000
22 -7.6401 2.00000
23 -7.4111 2.00000
24 -7.3158 2.00000
25 -7.2707 2.00000
26 -7.2137 2.00000
27 -7.1401 2.00000
28 -6.9673 2.00000
29 -6.7986 2.00000
30 -5.7750 2.00001
31 -5.5023 2.01248
32 -5.2504 1.98757
33 -0.5736 -0.00000
34 -0.2139 -0.00000
35 -0.0404 -0.00000
36 0.0761 -0.00000
37 0.1262 -0.00000
38 0.4498 0.00000
39 0.4880 0.00000
40 0.6595 0.00000
41 0.7398 0.00000
42 0.7951 0.00000
43 0.8923 0.00000
44 0.9365 0.00000
45 0.9675 0.00000
46 1.0193 0.00000
47 1.1200 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4431 2.00000
2 -20.3983 2.00000
3 -20.1014 2.00000
4 -19.6233 2.00000
5 -13.4892 2.00000
6 -12.9873 2.00000
7 -12.7990 2.00000
8 -12.6893 2.00000
9 -12.1406 2.00000
10 -11.4147 2.00000
11 -11.2451 2.00000
12 -10.7050 2.00000
13 -9.4050 2.00000
14 -9.2727 2.00000
15 -9.0522 2.00000
16 -8.8914 2.00000
17 -8.6668 2.00000
18 -8.4482 2.00000
19 -8.1450 2.00000
20 -8.0432 2.00000
21 -7.7965 2.00000
22 -7.6401 2.00000
23 -7.4112 2.00000
24 -7.3158 2.00000
25 -7.2708 2.00000
26 -7.2138 2.00000
27 -7.1403 2.00000
28 -6.9675 2.00000
29 -6.7985 2.00000
30 -5.7747 2.00001
31 -5.5020 2.01253
32 -5.2503 1.98741
33 -0.5767 -0.00000
34 -0.2754 -0.00000
35 0.0041 -0.00000
36 0.0918 -0.00000
37 0.1598 -0.00000
38 0.3654 0.00000
39 0.5388 0.00000
40 0.5982 0.00000
41 0.6919 0.00000
42 0.7540 0.00000
43 0.8814 0.00000
44 0.9774 0.00000
45 1.0297 0.00000
46 1.1489 0.00000
47 1.1737 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4430 2.00000
2 -20.3983 2.00000
3 -20.1014 2.00000
4 -19.6232 2.00000
5 -13.4891 2.00000
6 -12.9873 2.00000
7 -12.7989 2.00000
8 -12.6893 2.00000
9 -12.1405 2.00000
10 -11.4144 2.00000
11 -11.2450 2.00000
12 -10.7048 2.00000
13 -9.4049 2.00000
14 -9.2725 2.00000
15 -9.0521 2.00000
16 -8.8913 2.00000
17 -8.6668 2.00000
18 -8.4482 2.00000
19 -8.1448 2.00000
20 -8.0432 2.00000
21 -7.7966 2.00000
22 -7.6401 2.00000
23 -7.4110 2.00000
24 -7.3157 2.00000
25 -7.2707 2.00000
26 -7.2138 2.00000
27 -7.1401 2.00000
28 -6.9674 2.00000
29 -6.7985 2.00000
30 -5.7748 2.00001
31 -5.5019 2.01255
32 -5.2502 1.98701
33 -0.5800 -0.00000
34 -0.2073 -0.00000
35 0.0007 -0.00000
36 0.1003 -0.00000
37 0.2205 -0.00000
38 0.4131 0.00000
39 0.5023 0.00000
40 0.6118 0.00000
41 0.6720 0.00000
42 0.8299 0.00000
43 0.8511 0.00000
44 0.9401 0.00000
45 1.0083 0.00000
46 1.0194 0.00000
47 1.0749 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.021 0.009 0.007 0.004 -0.004 -0.003
-3.446 1.655 0.029 -0.003 -0.003 -0.004 0.003 0.002
-0.021 0.029 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.009 -0.003 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.007 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.08554 -224.94434 -237.72006 229.83810 -63.52179 12.53791
Hartree 2490.02586 485.14971 447.50161 131.50026 -50.35902 3.92884
E(xc) -230.19925 -230.92946 -230.83652 0.21310 -0.00876 0.11629
Local -5275.12696 -914.99428 -862.89093 -357.36035 115.25324 -11.23929
n-local 108.58026 106.86422 104.63129 1.32528 0.65573 0.26257
augment -20.32623 -20.08150 -20.94690 0.05794 0.18083 -0.26963
Kinetic 773.91230 790.12802 791.53847 -5.37458 -2.22840 -5.42014
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5791916 -3.3383369 -3.2537463 0.1997535 -0.0281698 -0.0834619
in kB -1.9131122 -2.4762072 -2.4134623 0.1481669 -0.0208949 -0.0619077
external PRESSURE = -2.2675939 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.215E+02 -.149E+02 -.347E+02 -.201E+02 0.151E+02 -.793E-01 -.143E+01 -.112E+00 -.203E-02 0.382E-02 -.120E-01
-.316E+02 -.106E+02 -.257E+02 0.306E+02 0.115E+02 0.244E+02 0.104E+01 -.876E+00 0.128E+01 0.302E-02 0.180E-02 -.179E-02
0.599E+02 0.356E+02 0.606E+02 -.530E+02 -.362E+02 -.541E+02 -.689E+01 0.611E+00 -.649E+01 0.193E-02 0.520E-02 -.224E-01
0.108E+02 -.918E+02 -.994E+02 -.113E+02 0.929E+02 0.102E+03 0.565E+00 -.110E+01 -.219E+01 0.124E-02 0.479E-04 -.913E-03
0.990E+02 -.652E+01 0.234E+02 -.101E+03 0.680E+01 -.234E+02 0.236E+01 -.282E+00 0.711E-01 -.663E-03 -.474E-04 -.130E-02
-.262E+02 0.135E+03 -.129E+02 0.267E+02 -.137E+03 0.131E+02 -.508E+00 0.204E+01 -.214E+00 -.178E-02 -.203E-03 -.115E-02
-.544E+02 0.213E+01 0.120E+03 0.544E+02 -.251E+01 -.122E+03 0.152E-01 0.382E+00 0.209E+01 0.389E-03 0.121E-02 -.337E-02
-.864E+02 -.598E+02 -.366E+02 0.882E+02 0.601E+02 0.370E+02 -.185E+01 -.315E+00 -.399E+00 0.809E-03 -.565E-03 -.163E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.522E+00 0.638E+00 -.234E+01 0.163E-02 0.589E-03 0.122E-02
-.113E+03 -.956E+02 0.778E+02 0.149E+03 0.906E+02 -.646E+02 -.352E+02 0.505E+01 -.132E+02 0.208E-01 -.919E-02 0.195E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.385E+00 0.718E-04 0.138E-03 -.265E-03
-.205E+02 -.689E+01 -.456E+02 0.224E+02 0.641E+01 0.481E+02 -.187E+01 0.480E+00 -.251E+01 -.394E-03 0.280E-04 0.406E-03
0.183E+02 -.383E+02 0.416E+01 -.190E+02 0.412E+02 -.421E+01 0.799E+00 -.299E+01 0.440E-01 -.534E-03 0.883E-05 -.339E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.146E+01 -.225E+01 0.276E-04 -.392E-04 -.139E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.802E+00 0.128E+01 0.266E+01 -.610E-03 0.478E-04 0.411E-04
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.559E+00 0.233E+01 -.619E-03 -.781E-04 -.269E-03
0.208E+02 0.408E+02 0.320E+00 -.231E+02 -.428E+02 -.473E+00 0.234E+01 0.200E+01 0.157E+00 -.743E-03 0.471E-03 -.214E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 -.103E-02 0.189E-03 0.195E-03
0.232E+02 -.356E+02 0.964E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.753E+01 0.116E-02 -.545E-03 0.797E-03
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 -.360E-04 -.874E-04 -.196E-03
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 0.288E-03 0.438E-03 -.306E-03
-.190E+02 -.146E+02 0.281E+02 0.204E+02 0.151E+02 -.307E+02 -.143E+01 -.505E+00 0.261E+01 -.326E-03 0.195E-03 -.391E-03
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.175E+01 0.268E-03 -.637E-03 -.930E-03
-.434E+01 -.403E+02 -.223E+02 0.408E+01 0.430E+02 0.237E+02 0.247E+00 -.267E+01 -.146E+01 0.552E-03 -.188E-03 0.304E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.465E+00 0.327E-03 0.558E-03 0.632E-03
-.124E+02 0.369E+01 -.446E+02 0.141E+02 -.343E+01 0.471E+02 -.171E+01 -.258E+00 -.249E+01 0.344E-03 -.130E-03 0.557E-04
0.879E+01 0.443E+02 -.134E+02 -.950E+01 -.473E+02 0.130E+02 0.712E+00 0.296E+01 0.368E+00 0.377E-03 -.201E-03 0.333E-03
0.331E+02 0.702E+02 0.391E+02 -.359E+02 -.762E+02 -.419E+02 0.279E+01 0.610E+01 0.281E+01 0.446E-03 0.832E-03 -.169E-02
0.508E+02 -.478E+02 0.113E+01 -.558E+02 0.529E+02 -.116E+00 0.504E+01 -.511E+01 -.101E+01 0.142E-03 0.540E-03 -.212E-02
-----------------------------------------------------------------------------------------------
0.307E+02 -.419E+01 0.151E+02 0.107E-12 0.853E-13 -.528E-13 -.308E+02 0.419E+01 -.151E+02 0.251E-01 0.420E-02 -.279E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79281 5.86115 6.26271 0.054233 -0.003136 -0.007482
11.67942 5.60954 6.56486 -0.031169 0.001579 0.009530
9.41658 5.08765 4.96229 -0.044214 0.025946 0.006711
4.81837 7.24206 6.51651 0.002051 -0.007444 -0.002609
2.06831 5.98768 5.97674 -0.013086 -0.006616 0.001424
4.45652 4.23693 6.33495 -0.003678 0.005460 0.000588
11.10697 5.38825 4.92814 0.004350 -0.000662 -0.000821
13.22438 6.33194 6.91867 -0.000255 0.003724 0.007808
10.72756 4.98417 7.89436 -0.005541 -0.001305 -0.002599
5.91167 7.48597 5.28641 0.032838 0.000984 -0.025913
3.92934 8.42688 6.69230 0.006784 -0.002447 -0.000138
5.69764 7.00835 7.69342 0.010195 -0.001656 -0.006061
1.69752 7.43220 5.95538 0.008611 0.006785 -0.004190
1.32197 5.28824 7.06116 0.005295 0.000529 -0.008356
1.68985 5.36164 4.67317 0.010542 0.000214 -0.008058
5.38610 3.96563 5.19690 0.003462 -0.000022 0.000114
3.30837 3.28459 6.25476 0.009230 -0.006301 0.003611
5.19798 4.02953 7.61375 0.013291 -0.001860 -0.000639
5.56221 7.72382 4.41200 0.012321 -0.005291 0.018705
11.49126 6.61339 4.16172 -0.005195 -0.002374 0.005801
11.71812 4.18544 4.28385 -0.013798 -0.001931 0.001915
13.93807 6.56847 5.62325 0.000111 -0.008852 0.008742
14.04803 5.42062 7.76414 -0.015573 0.007254 0.021369
13.09956 7.63986 7.63313 -0.013397 0.008162 -0.003585
9.47146 5.75777 8.12136 -0.014171 -0.005193 -0.006068
11.58633 5.12527 9.11371 -0.017279 -0.001083 0.001515
10.38425 3.54240 7.71400 -0.005510 -0.005882 -0.001339
9.02599 4.23946 4.56464 -0.002725 0.015144 -0.005859
8.70990 5.80673 5.09877 0.012280 -0.013723 -0.004116
-----------------------------------------------------------------------------------
total drift: -0.000102 -0.000133 0.008791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5021948409 eV
energy without entropy= -134.5175394295 energy(sigma->0) = -134.50730970
d Force = 0.6750638E-04[ 0.721E-04, 0.629E-04] d Energy = 0.6968048E-04-0.217E-05
d Force =-0.7820416E-02[-0.749E-02,-0.815E-02] d Ewald =-0.7820377E-02-0.393E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.633E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 7.2859
eigenvalue spectrum of G is 28.3618 23.3864 15.4791 8.3776 6.9017 6.9017 3.5406 3.5406 3.2642 3.2642
3.3039 0.4706 0.4706 1.0126 1.0126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9602992E-03 (-0.2671350E-01)
number of electron 64.0000017 magnetization
augmentation part 0.4916761 magnetization
free energy = -0.134503157023E+03 energy without entropy= -0.134518453717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.4041995E-03 (-0.5286773E-03)
number of electron 64.0000017 magnetization
augmentation part 0.4920973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
0.9435
free energy = -0.134503561223E+03 energy without entropy= -0.134518790830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) : 0.5737503E-04 (-0.9998339E-05)
number of electron 64.0000017 magnetization
augmentation part 0.4921014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6597
1.0240 2.2955
free energy = -0.134503503848E+03 energy without entropy= -0.134518785505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1688236E-04 (-0.2031580E-04)
number of electron 64.0000017 magnetization
augmentation part 0.4917694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
2.2162 1.0181 0.7659
free energy = -0.134503486966E+03 energy without entropy= -0.134518872122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.5867105E-06 (-0.4289047E-05)
number of electron 64.0000017 magnetization
augmentation part 0.4917694 magnetization
free energy = -0.134503487552E+03 energy without entropy= -0.134518851542E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3339 2 -71.9457 3 -72.2284 4 -93.2284 5 -92.8978
6 -93.0052 7 -92.7694 8 -92.6887 9 -92.6291 10 -80.0727
11 -40.1009 12 -40.0472 13 -40.1514 14 -39.9985 15 -40.0162
16 -40.1260 17 -40.2603 18 -40.1520 19 -44.4153 20 -39.6819
21 -39.7085 22 -39.9860 23 -39.8268 24 -39.8193 25 -39.7452
26 -39.8004 27 -39.7922 28 -42.9360 29 -42.8453
E-fermi : -5.0879 XC(G=0): -1.8760 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4431 2.00000
2 -20.3995 2.00000
3 -20.1015 2.00000
4 -19.6220 2.00000
5 -13.4899 2.00000
6 -12.9865 2.00000
7 -12.7988 2.00000
8 -12.6881 2.00000
9 -12.1409 2.00000
10 -11.4161 2.00000
11 -11.2436 2.00000
12 -10.7051 2.00000
13 -9.4035 2.00000
14 -9.2724 2.00000
15 -9.0518 2.00000
16 -8.8918 2.00000
17 -8.6663 2.00000
18 -8.4474 2.00000
19 -8.1449 2.00000
20 -8.0431 2.00000
21 -7.7972 2.00000
22 -7.6384 2.00000
23 -7.4103 2.00000
24 -7.3162 2.00000
25 -7.2716 2.00000
26 -7.2130 2.00000
27 -7.1416 2.00000
28 -6.9665 2.00000
29 -6.7986 2.00000
30 -5.7754 2.00001
31 -5.5027 2.01249
32 -5.2510 1.98788
33 -0.5692 -0.00000
34 -0.2954 -0.00000
35 -0.0463 -0.00000
36 0.0468 -0.00000
37 0.1363 -0.00000
38 0.4376 0.00000
39 0.5112 0.00000
40 0.6563 0.00000
41 0.7153 0.00000
42 0.8030 0.00000
43 0.8667 0.00000
44 0.9373 0.00000
45 1.0576 0.00000
46 1.1439 0.00000
47 1.1991 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4429 2.00000
2 -20.3994 2.00000
3 -20.1015 2.00000
4 -19.6220 2.00000
5 -13.4898 2.00000
6 -12.9865 2.00000
7 -12.7988 2.00000
8 -12.6881 2.00000
9 -12.1408 2.00000
10 -11.4158 2.00000
11 -11.2434 2.00000
12 -10.7049 2.00000
13 -9.4034 2.00000
14 -9.2723 2.00000
15 -9.0518 2.00000
16 -8.8917 2.00000
17 -8.6662 2.00000
18 -8.4474 2.00000
19 -8.1448 2.00000
20 -8.0431 2.00000
21 -7.7973 2.00000
22 -7.6384 2.00000
23 -7.4101 2.00000
24 -7.3161 2.00000
25 -7.2716 2.00000
26 -7.2129 2.00000
27 -7.1414 2.00000
28 -6.9663 2.00000
29 -6.7986 2.00000
30 -5.7752 2.00001
31 -5.5024 2.01256
32 -5.2509 1.98750
33 -0.5732 -0.00000
34 -0.2143 -0.00000
35 -0.0412 -0.00000
36 0.0771 -0.00000
37 0.1284 -0.00000
38 0.4506 0.00000
39 0.4884 0.00000
40 0.6599 0.00000
41 0.7399 0.00000
42 0.8006 0.00000
43 0.8928 0.00000
44 0.9397 0.00000
45 0.9674 0.00000
46 1.0199 0.00000
47 1.1195 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4430 2.00000
2 -20.3994 2.00000
3 -20.1015 2.00000
4 -19.6220 2.00000
5 -13.4897 2.00000
6 -12.9865 2.00000
7 -12.7987 2.00000
8 -12.6881 2.00000
9 -12.1408 2.00000
10 -11.4159 2.00000
11 -11.2435 2.00000
12 -10.7050 2.00000
13 -9.4034 2.00000
14 -9.2724 2.00000
15 -9.0517 2.00000
16 -8.8916 2.00000
17 -8.6662 2.00000
18 -8.4474 2.00000
19 -8.1448 2.00000
20 -8.0430 2.00000
21 -7.7971 2.00000
22 -7.6384 2.00000
23 -7.4102 2.00000
24 -7.3162 2.00000
25 -7.2717 2.00000
26 -7.2131 2.00000
27 -7.1415 2.00000
28 -6.9664 2.00000
29 -6.7985 2.00000
30 -5.7749 2.00001
31 -5.5022 2.01261
32 -5.2508 1.98734
33 -0.5766 -0.00000
34 -0.2754 -0.00000
35 0.0037 -0.00000
36 0.0935 -0.00000
37 0.1614 -0.00000
38 0.3626 0.00000
39 0.5422 0.00000
40 0.5996 0.00000
41 0.6928 0.00000
42 0.7543 0.00000
43 0.8837 0.00000
44 0.9832 0.00000
45 1.0299 0.00000
46 1.1486 0.00000
47 1.1723 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4429 2.00000
2 -20.3994 2.00000
3 -20.1014 2.00000
4 -19.6220 2.00000
5 -13.4897 2.00000
6 -12.9865 2.00000
7 -12.7986 2.00000
8 -12.6881 2.00000
9 -12.1408 2.00000
10 -11.4157 2.00000
11 -11.2434 2.00000
12 -10.7048 2.00000
13 -9.4033 2.00000
14 -9.2722 2.00000
15 -9.0517 2.00000
16 -8.8915 2.00000
17 -8.6662 2.00000
18 -8.4474 2.00000
19 -8.1447 2.00000
20 -8.0430 2.00000
21 -7.7972 2.00000
22 -7.6384 2.00000
23 -7.4100 2.00000
24 -7.3160 2.00000
25 -7.2716 2.00000
26 -7.2130 2.00000
27 -7.1414 2.00000
28 -6.9664 2.00000
29 -6.7985 2.00000
30 -5.7750 2.00001
31 -5.5021 2.01263
32 -5.2506 1.98694
33 -0.5797 -0.00000
34 -0.2074 -0.00000
35 0.0004 -0.00000
36 0.1013 -0.00000
37 0.2215 -0.00000
38 0.4105 0.00000
39 0.5036 0.00000
40 0.6154 0.00000
41 0.6732 0.00000
42 0.8256 0.00000
43 0.8535 0.00000
44 0.9438 0.00000
45 1.0100 0.00000
46 1.0201 0.00000
47 1.0771 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
13.788 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.021 0.010 0.004 0.004 -0.005 -0.002
-3.446 1.655 0.029 -0.004 -0.001 -0.004 0.003 0.001
-0.021 0.029 2.363 0.013 0.023 -0.434 -0.008 -0.006
0.010 -0.004 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.004 -0.001 0.023 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.001 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.47927 -224.58336 -237.24339 229.24884 -63.57947 12.80085
Hartree 2489.63501 485.45561 447.77638 131.07557 -50.49333 4.12200
E(xc) -230.20104 -230.93029 -230.83471 0.21317 -0.00862 0.11745
Local -5274.16252 -915.68637 -863.59245 -356.37585 115.47889 -11.66775
n-local 108.56197 106.86470 104.61877 1.31853 0.66738 0.25361
augment -20.32770 -20.08284 -20.94916 0.05861 0.17909 -0.26934
Kinetic 773.91399 790.14842 791.47323 -5.36093 -2.27187 -5.45084
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6317297 -3.3448331 -3.2820371 0.1779458 -0.0279385 -0.0940188
in kB -1.9520823 -2.4810258 -2.4344470 0.1319911 -0.0207234 -0.0697383
external PRESSURE = -2.2891850 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
-----------------------------------------------------------------------------------------------
0.350E+02 0.215E+02 -.149E+02 -.349E+02 -.201E+02 0.150E+02 -.938E-01 -.143E+01 -.105E+00 0.132E-01 -.358E-02 -.430E-02
-.318E+02 -.107E+02 -.257E+02 0.307E+02 0.116E+02 0.244E+02 0.104E+01 -.894E+00 0.127E+01 -.102E-01 0.447E-02 0.357E-02
0.597E+02 0.357E+02 0.604E+02 -.529E+02 -.364E+02 -.538E+02 -.687E+01 0.663E+00 -.662E+01 -.762E-02 0.799E-02 0.377E-02
0.109E+02 -.918E+02 -.995E+02 -.115E+02 0.929E+02 0.102E+03 0.553E+00 -.110E+01 -.218E+01 0.609E-02 0.229E-03 -.404E-02
0.992E+02 -.654E+01 0.233E+02 -.102E+03 0.682E+01 -.234E+02 0.237E+01 -.282E+00 0.840E-01 -.125E-02 0.210E-03 -.201E-02
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.491E+00 0.203E+01 -.209E+00 0.199E-02 0.997E-03 -.930E-03
-.546E+02 0.217E+01 0.120E+03 0.546E+02 -.256E+01 -.122E+03 0.147E-01 0.383E+00 0.210E+01 -.344E-02 0.144E-02 -.132E-02
-.865E+02 -.598E+02 -.367E+02 0.884E+02 0.601E+02 0.371E+02 -.184E+01 -.322E+00 -.399E+00 0.103E-03 0.209E-02 0.129E-02
0.444E+02 0.494E+02 -.123E+03 -.449E+02 -.500E+02 0.125E+03 0.523E+00 0.636E+00 -.235E+01 -.174E-02 0.112E-02 -.283E-03
-.113E+03 -.957E+02 0.779E+02 0.148E+03 0.907E+02 -.647E+02 -.352E+02 0.504E+01 -.132E+02 0.161E-01 -.313E-02 -.935E-03
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.385E+00 0.265E-03 0.220E-03 -.186E-03
-.205E+02 -.690E+01 -.456E+02 0.224E+02 0.642E+01 0.481E+02 -.188E+01 0.480E+00 -.251E+01 0.386E-03 -.302E-04 -.478E-03
0.183E+02 -.382E+02 0.415E+01 -.191E+02 0.412E+02 -.419E+01 0.798E+00 -.299E+01 0.430E-01 -.157E-03 0.260E-03 -.367E-03
0.185E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.146E+01 -.225E+01 -.140E-03 -.121E-03 0.115E-03
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.164E+02 -.410E+02 0.801E+00 0.128E+01 0.267E+01 0.315E-04 0.261E-04 -.357E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.561E+00 0.233E+01 0.666E-04 0.518E-03 0.576E-04
0.208E+02 0.408E+02 0.289E+00 -.231E+02 -.428E+02 -.440E+00 0.234E+01 0.200E+01 0.155E+00 0.676E-04 -.365E-04 -.229E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.434E+00 -.265E+01 0.120E-03 0.276E-03 -.232E-03
0.232E+02 -.356E+02 0.964E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.753E+01 0.226E-02 -.120E-02 0.366E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.782E+00 -.250E+01 0.160E+01 -.426E-03 0.306E-03 -.165E-03
-.204E+02 0.357E+02 0.309E+02 0.216E+02 -.382E+02 -.323E+02 -.127E+01 0.246E+01 0.132E+01 0.522E-04 -.213E-06 -.477E-03
-.191E+02 -.145E+02 0.280E+02 0.205E+02 0.150E+02 -.306E+02 -.144E+01 -.498E+00 0.260E+01 -.744E-04 0.557E-03 -.402E-03
-.223E+02 0.179E+02 -.281E+02 0.240E+02 -.198E+02 0.299E+02 -.170E+01 0.188E+01 -.175E+01 0.673E-04 0.549E-04 0.656E-04
-.434E+01 -.404E+02 -.222E+02 0.408E+01 0.431E+02 0.236E+02 0.249E+00 -.267E+01 -.145E+01 -.147E-03 -.100E-03 0.200E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.259E+01 -.158E+01 -.464E+00 0.621E-04 0.216E-03 -.195E-03
-.124E+02 0.367E+01 -.446E+02 0.141E+02 -.342E+01 0.471E+02 -.170E+01 -.260E+00 -.248E+01 -.487E-05 0.217E-03 0.247E-04
0.873E+01 0.443E+02 -.134E+02 -.944E+01 -.473E+02 0.130E+02 0.708E+00 0.296E+01 0.369E+00 -.231E-03 0.265E-03 0.752E-04
0.330E+02 0.700E+02 0.394E+02 -.358E+02 -.761E+02 -.422E+02 0.279E+01 0.609E+01 0.283E+01 0.105E-03 0.177E-02 0.540E-03
0.507E+02 -.478E+02 0.118E+01 -.558E+02 0.530E+02 -.167E+00 0.505E+01 -.512E+01 -.101E+01 0.131E-02 -.122E-02 -.325E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.418E+01 0.152E+02 0.426E-13 0.000E+00 -.708E-13 -.307E+02 0.416E+01 -.151E+02 0.168E-01 0.138E-01 -.387E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79606 5.86040 6.26199 0.037092 0.010588 -0.008505
11.67665 5.61034 6.56560 -0.029008 -0.000734 -0.000586
9.41409 5.08882 4.96374 -0.026676 0.005471 -0.001166
4.82142 7.24173 6.51566 -0.001248 -0.010016 0.000016
2.07115 5.98743 5.97594 -0.004947 -0.004371 0.006308
4.45889 4.23643 6.33462 0.012423 -0.002062 0.005956
11.10474 5.38856 4.92844 -0.001597 -0.000353 0.011180
13.22147 6.33256 6.92055 0.002738 0.000880 0.009725
10.72419 4.98373 7.89425 0.002978 -0.001052 -0.003973
5.91410 7.48577 5.28527 0.036607 -0.000788 -0.020377
3.93224 8.42636 6.69180 0.006387 -0.002520 -0.000256
5.70109 7.00808 7.69224 0.010299 -0.001376 -0.005719
1.70080 7.43220 5.95503 0.009081 0.004517 -0.004637
1.32436 5.28781 7.06004 0.004927 0.001112 -0.008893
1.69310 5.36191 4.67207 0.009826 -0.000040 -0.008842
5.38813 3.96385 5.19640 0.001680 0.000722 0.000494
3.31080 3.28426 6.25549 0.006001 -0.007729 0.003316
5.20144 4.02937 7.61318 0.010176 -0.001432 -0.004201
5.56461 7.72348 4.41091 0.009419 -0.003336 0.012630
11.49015 6.61297 4.16144 -0.004282 -0.001995 0.005344
11.71484 4.18502 4.28466 -0.013053 -0.002408 0.001517
13.93830 6.56569 5.62626 -0.000688 -0.008542 0.007789
14.04286 5.42260 7.77002 -0.014847 0.008741 0.018671
13.09574 7.64217 7.63176 -0.011946 0.008680 -0.003980
9.46766 5.75611 8.12086 -0.018498 -0.002910 -0.005434
11.58292 5.12582 9.11366 -0.019800 -0.001998 0.001115
10.38298 3.54166 7.71342 -0.006547 -0.007499 -0.001392
9.02345 4.24227 4.56246 -0.002344 0.016121 -0.005650
8.70829 5.80821 5.09928 -0.004154 0.004332 -0.000446
-----------------------------------------------------------------------------------
total drift: -0.007476 -0.004569 0.018223
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5034875524 eV
energy without entropy= -134.5188515424 energy(sigma->0) = -134.50860888
d Force = 0.1282983E-02[ 0.123E-02, 0.133E-02] d Energy = 0.1292711E-02-0.973E-05
d Force =-0.2313753E+00[-0.232E+00,-0.230E+00] d Ewald =-0.2313756E+00 0.336E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.438E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.9197
eigenvalue spectrum of G is 24.6413 21.7787 14.4955 8.5918 8.5918 8.7095 3.4216 3.4216 2.4548 2.0462
2.2717 0.3274 0.9968 0.9968 1.0503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4037606E-03 (-0.7724773E-02)
number of electron 64.0000015 magnetization
augmentation part 0.4916302 magnetization
free energy = -0.134503890726E+03 energy without entropy= -0.134519278788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.8571192E-04 (-0.1255488E-03)
number of electron 64.0000015 magnetization
augmentation part 0.4918978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9794
0.9794
free energy = -0.134503976438E+03 energy without entropy= -0.134519322646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.1194026E-04 (-0.2835907E-05)
number of electron 64.0000015 magnetization
augmentation part 0.4919147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
1.0078 2.2548
free energy = -0.134503964498E+03 energy without entropy= -0.134519321030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.3973328E-06 (-0.3679130E-05)
number of electron 64.0000015 magnetization
augmentation part 0.4919147 magnetization
free energy = -0.134503964101E+03 energy without entropy= -0.134519359499E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3340 2 -71.9450 3 -72.2289 4 -93.2284 5 -92.8973
6 -93.0066 7 -92.7686 8 -92.6893 9 -92.6291 10 -80.0737
11 -40.0998 12 -40.0479 13 -40.1513 14 -39.9982 15 -40.0156
16 -40.1271 17 -40.2599 18 -40.1545 19 -44.4161 20 -39.6811
21 -39.7068 22 -39.9854 23 -39.8281 24 -39.8193 25 -39.7442
26 -39.8002 27 -39.7914 28 -42.9352 29 -42.8423
E-fermi : -5.0889 XC(G=0): -1.8763 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4428 2.00000
2 -20.4000 2.00000
3 -20.1015 2.00000
4 -19.6222 2.00000
5 -13.4905 2.00000
6 -12.9872 2.00000
7 -12.7987 2.00000
8 -12.6878 2.00000
9 -12.1410 2.00000
10 -11.4140 2.00000
11 -11.2423 2.00000
12 -10.7053 2.00000
13 -9.4022 2.00000
14 -9.2721 2.00000
15 -9.0522 2.00000
16 -8.8923 2.00000
17 -8.6663 2.00000
18 -8.4470 2.00000
19 -8.1448 2.00000
20 -8.0430 2.00000
21 -7.7966 2.00000
22 -7.6384 2.00000
23 -7.4108 2.00000
24 -7.3160 2.00000
25 -7.2708 2.00000
26 -7.2129 2.00000
27 -7.1418 2.00000
28 -6.9665 2.00000
29 -6.7985 2.00000
30 -5.7758 2.00001
31 -5.5031 2.01262
32 -5.2519 1.98775
33 -0.5691 -0.00000
34 -0.2955 -0.00000
35 -0.0469 -0.00000
36 0.0470 -0.00000
37 0.1366 -0.00000
38 0.4373 0.00000
39 0.5107 0.00000
40 0.6558 0.00000
41 0.7148 0.00000
42 0.8035 0.00000
43 0.8665 0.00000
44 0.9368 0.00000
45 1.0575 0.00000
46 1.1450 0.00000
47 1.1990 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4427 2.00000
2 -20.4000 2.00000
3 -20.1015 2.00000
4 -19.6222 2.00000
5 -13.4905 2.00000
6 -12.9872 2.00000
7 -12.7986 2.00000
8 -12.6878 2.00000
9 -12.1409 2.00000
10 -11.4137 2.00000
11 -11.2421 2.00000
12 -10.7051 2.00000
13 -9.4021 2.00000
14 -9.2720 2.00000
15 -9.0521 2.00000
16 -8.8922 2.00000
17 -8.6661 2.00000
18 -8.4469 2.00000
19 -8.1447 2.00000
20 -8.0430 2.00000
21 -7.7967 2.00000
22 -7.6384 2.00000
23 -7.4106 2.00000
24 -7.3160 2.00000
25 -7.2707 2.00000
26 -7.2128 2.00000
27 -7.1416 2.00000
28 -6.9663 2.00000
29 -6.7985 2.00000
30 -5.7757 2.00001
31 -5.5028 2.01268
32 -5.2518 1.98737
33 -0.5731 -0.00000
34 -0.2144 -0.00000
35 -0.0418 -0.00000
36 0.0778 -0.00000
37 0.1283 -0.00000
38 0.4503 0.00000
39 0.4882 0.00000
40 0.6597 0.00000
41 0.7391 0.00000
42 0.8015 0.00000
43 0.8923 0.00000
44 0.9397 0.00000
45 0.9683 0.00000
46 1.0205 0.00000
47 1.1184 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4428 2.00000
2 -20.4000 2.00000
3 -20.1015 2.00000
4 -19.6222 2.00000
5 -13.4904 2.00000
6 -12.9872 2.00000
7 -12.7986 2.00000
8 -12.6878 2.00000
9 -12.1409 2.00000
10 -11.4139 2.00000
11 -11.2421 2.00000
12 -10.7052 2.00000
13 -9.4021 2.00000
14 -9.2721 2.00000
15 -9.0521 2.00000
16 -8.8921 2.00000
17 -8.6662 2.00000
18 -8.4469 2.00000
19 -8.1448 2.00000
20 -8.0429 2.00000
21 -7.7965 2.00000
22 -7.6384 2.00000
23 -7.4107 2.00000
24 -7.3160 2.00000
25 -7.2708 2.00000
26 -7.2130 2.00000
27 -7.1417 2.00000
28 -6.9665 2.00000
29 -6.7984 2.00000
30 -5.7754 2.00001
31 -5.5026 2.01273
32 -5.2517 1.98722
33 -0.5764 -0.00000
34 -0.2754 -0.00000
35 0.0034 -0.00000
36 0.0939 -0.00000
37 0.1616 -0.00000
38 0.3617 0.00000
39 0.5415 0.00000
40 0.5999 0.00000
41 0.6924 0.00000
42 0.7541 0.00000
43 0.8828 0.00000
44 0.9835 0.00000
45 1.0298 0.00000
46 1.1495 0.00000
47 1.1717 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4427 2.00000
2 -20.4000 2.00000
3 -20.1015 2.00000
4 -19.6222 2.00000
5 -13.4904 2.00000
6 -12.9871 2.00000
7 -12.7985 2.00000
8 -12.6877 2.00000
9 -12.1409 2.00000
10 -11.4136 2.00000
11 -11.2420 2.00000
12 -10.7050 2.00000
13 -9.4020 2.00000
14 -9.2719 2.00000
15 -9.0521 2.00000
16 -8.8921 2.00000
17 -8.6661 2.00000
18 -8.4469 2.00000
19 -8.1446 2.00000
20 -8.0429 2.00000
21 -7.7967 2.00000
22 -7.6384 2.00000
23 -7.4106 2.00000
24 -7.3159 2.00000
25 -7.2707 2.00000
26 -7.2129 2.00000
27 -7.1416 2.00000
28 -6.9664 2.00000
29 -6.7984 2.00000
30 -5.7754 2.00001
31 -5.5025 2.01276
32 -5.2515 1.98681
33 -0.5796 -0.00000
34 -0.2075 -0.00000
35 0.0001 -0.00000
36 0.1020 -0.00000
37 0.2214 -0.00000
38 0.4095 0.00000
39 0.5037 0.00000
40 0.6149 0.00000
41 0.6731 0.00000
42 0.8255 0.00000
43 0.8534 0.00000
44 0.9439 0.00000
45 1.0102 0.00000
46 1.0200 0.00000
47 1.0772 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.020 0.008 0.007 0.004 -0.004 -0.003
-3.446 1.655 0.029 -0.002 -0.004 -0.004 0.003 0.002
-0.020 0.029 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.008 -0.002 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.007 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.15638 -224.54952 -236.80198 229.08488 -63.78963 13.09527
Hartree 2489.52095 485.64934 447.90078 130.94256 -50.68982 4.18633
E(xc) -230.20047 -230.92877 -230.83218 0.21266 -0.00867 0.11779
Local -5273.75143 -915.94062 -864.08296 -356.09508 115.89332 -11.95720
n-local 108.56902 106.85584 104.63376 1.32404 0.67014 0.26806
augment -20.32537 -20.07966 -20.94927 0.05904 0.17933 -0.27173
Kinetic 773.94420 790.18049 791.41962 -5.33606 -2.28511 -5.50867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6174297 -3.3436089 -3.2429430 0.1920392 -0.0304270 -0.0701496
in kB -1.9414753 -2.4801178 -2.4054489 0.1424448 -0.0225692 -0.0520334
external PRESSURE = -2.2756807 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
-----------------------------------------------------------------------------------------------
0.351E+02 0.216E+02 -.152E+02 -.349E+02 -.202E+02 0.153E+02 -.828E-01 -.142E+01 -.148E+00 0.230E-02 0.785E-03 0.490E-02
-.320E+02 -.107E+02 -.257E+02 0.309E+02 0.116E+02 0.245E+02 0.104E+01 -.886E+00 0.126E+01 -.426E-02 0.547E-03 -.199E-02
0.598E+02 0.359E+02 0.601E+02 -.530E+02 -.366E+02 -.533E+02 -.686E+01 0.748E+00 -.682E+01 -.184E-02 0.316E-03 0.837E-02
0.108E+02 -.918E+02 -.994E+02 -.114E+02 0.929E+02 0.102E+03 0.568E+00 -.109E+01 -.219E+01 0.388E-03 -.317E-03 -.491E-03
0.992E+02 -.652E+01 0.234E+02 -.102E+03 0.680E+01 -.234E+02 0.236E+01 -.287E+00 0.826E-01 -.887E-03 0.481E-03 -.160E-03
-.260E+02 0.135E+03 -.130E+02 0.265E+02 -.137E+03 0.132E+02 -.510E+00 0.204E+01 -.212E+00 0.116E-02 -.941E-04 0.396E-03
-.546E+02 0.216E+01 0.120E+03 0.546E+02 -.255E+01 -.122E+03 0.178E-01 0.385E+00 0.208E+01 -.355E-03 0.100E-02 0.949E-03
-.865E+02 -.598E+02 -.367E+02 0.884E+02 0.601E+02 0.371E+02 -.185E+01 -.321E+00 -.408E+00 -.620E-03 0.619E-03 -.155E-03
0.443E+02 0.494E+02 -.123E+03 -.448E+02 -.500E+02 0.125E+03 0.523E+00 0.640E+00 -.235E+01 -.984E-04 0.991E-03 -.160E-02
-.113E+03 -.957E+02 0.781E+02 0.148E+03 0.906E+02 -.649E+02 -.352E+02 0.506E+01 -.132E+02 -.235E-03 -.273E-04 -.136E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.386E+00 -.104E-03 0.250E-04 -.662E-04
-.205E+02 -.692E+01 -.456E+02 0.224E+02 0.644E+01 0.481E+02 -.188E+01 0.479E+00 -.251E+01 -.909E-04 -.233E-03 0.303E-03
0.183E+02 -.382E+02 0.415E+01 -.191E+02 0.412E+02 -.419E+01 0.797E+00 -.299E+01 0.428E-01 -.493E-04 -.330E-04 -.617E-04
0.185E+02 0.180E+02 -.267E+02 -.201E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.225E+01 0.844E-04 0.920E-04 0.407E-04
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.164E+02 -.410E+02 0.800E+00 0.127E+01 0.267E+01 -.121E-03 0.999E-04 -.919E-04
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.560E+00 0.234E+01 0.208E-03 -.257E-04 -.501E-04
0.208E+02 0.408E+02 0.285E+00 -.231E+02 -.428E+02 -.435E+00 0.234E+01 0.200E+01 0.155E+00 0.198E-04 -.191E-03 0.328E-05
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.434E+00 -.265E+01 0.609E-04 0.756E-04 0.780E-04
0.233E+02 -.356E+02 0.964E+02 -.260E+02 0.377E+02 -.104E+03 0.273E+01 -.204E+01 0.753E+01 0.717E-03 -.452E-03 0.676E-03
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.783E+00 -.250E+01 0.160E+01 -.993E-04 0.140E-03 0.591E-04
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.382E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 0.738E-04 0.168E-03 -.601E-04
-.191E+02 -.145E+02 0.280E+02 0.205E+02 0.150E+02 -.306E+02 -.144E+01 -.494E+00 0.260E+01 -.155E-03 0.271E-03 -.135E-03
-.223E+02 0.179E+02 -.282E+02 0.240E+02 -.198E+02 0.300E+02 -.170E+01 0.188E+01 -.176E+01 0.752E-04 0.527E-04 -.382E-04
-.433E+01 -.404E+02 -.222E+02 0.407E+01 0.431E+02 0.236E+02 0.251E+00 -.267E+01 -.144E+01 -.283E-05 -.459E-04 0.725E-04
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.259E+01 -.158E+01 -.462E+00 -.314E-04 0.172E-03 -.166E-03
-.124E+02 0.366E+01 -.447E+02 0.141E+02 -.340E+01 0.471E+02 -.170E+01 -.261E+00 -.249E+01 0.103E-03 0.107E-03 0.132E-03
0.871E+01 0.444E+02 -.134E+02 -.942E+01 -.473E+02 0.130E+02 0.707E+00 0.296E+01 0.369E+00 -.726E-04 0.201E-03 -.902E-04
0.330E+02 0.699E+02 0.397E+02 -.358E+02 -.760E+02 -.425E+02 0.279E+01 0.607E+01 0.286E+01 -.784E-04 0.362E-03 0.449E-03
0.506E+02 -.479E+02 0.131E+01 -.557E+02 0.530E+02 -.317E+00 0.504E+01 -.513E+01 -.995E+00 0.322E-03 -.346E-03 0.279E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.428E+01 0.154E+02 0.782E-13 -.213E-13 0.560E-13 -.307E+02 0.428E+01 -.153E+02 -.359E-02 0.475E-02 -.200E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79685 5.86002 6.26318 0.044347 -0.000826 -0.012950
11.67608 5.61018 6.56568 -0.026093 0.000151 0.009994
9.41326 5.08852 4.96624 -0.037692 0.018341 -0.006669
4.82224 7.24132 6.51531 0.005778 -0.003847 -0.005215
2.07230 5.98730 5.97605 -0.010469 -0.006111 0.004373
4.46049 4.23586 6.33499 0.001548 0.003626 0.001283
11.10393 5.38849 4.92909 0.000065 -0.001250 0.000871
13.22061 6.33295 6.92108 -0.000514 0.004823 0.005854
10.72304 4.98347 7.89406 -0.002797 -0.000211 -0.002713
5.91376 7.48565 5.28366 0.039093 -0.002582 -0.006451
3.93309 8.42601 6.69185 0.007255 -0.003407 0.000229
5.70301 7.00819 7.69109 0.011536 -0.002139 -0.005447
1.70237 7.43212 5.95514 0.008449 0.005183 -0.004854
1.32457 5.28782 7.05955 0.004391 0.000042 -0.007915
1.69486 5.36198 4.67178 0.010150 0.000389 -0.007321
5.38901 3.96394 5.19615 0.002412 0.000804 0.000023
3.31242 3.28335 6.25593 0.008452 -0.005755 0.004349
5.20370 4.02882 7.61285 0.011875 -0.002013 -0.000304
5.56405 7.72388 4.40971 0.006794 -0.002626 0.009720
11.48971 6.61272 4.16164 -0.005458 -0.003778 0.006302
11.71318 4.18467 4.28478 -0.012799 -0.001631 0.002555
13.93879 6.56446 5.62715 -0.001847 -0.008740 0.008982
14.04131 5.42443 7.77254 -0.013885 0.006615 0.019895
13.09394 7.64350 7.63044 -0.011834 0.008046 -0.004078
9.46600 5.75552 8.11976 -0.016002 -0.004256 -0.004850
11.58101 5.12605 9.11391 -0.019101 -0.002079 0.001593
10.38241 3.54128 7.71306 -0.006267 -0.007450 -0.000404
9.02263 4.24395 4.56071 -0.002230 0.016495 -0.005540
8.70789 5.80917 5.09965 0.004841 -0.005811 -0.001312
-----------------------------------------------------------------------------------
total drift: -0.006706 0.003598 0.010794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5039641006 eV
energy without entropy= -134.5193594987 energy(sigma->0) = -134.50909590
d Force = 0.4609061E-03[ 0.432E-03, 0.490E-03] d Energy = 0.4765482E-03-0.156E-04
d Force =-0.1523657E+00[-0.151E+00,-0.154E+00] d Ewald =-0.1523655E+00-0.196E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.485E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 7.1748
eigenvalue spectrum of G is 32.5002 19.4490 16.9648 8.2377 6.7581 6.7581 5.5539 2.9812 2.9812 1.4087
0.7748 0.5822 0.7740 0.7740 1.1235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6829832E-03 (-0.1535865E-01)
number of electron 64.0000013 magnetization
augmentation part 0.4915394 magnetization
free energy = -0.134504647481E+03 energy without entropy= -0.134520061290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 383
total energy-change (2. order) :-0.1720636E-03 (-0.2522776E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4919132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0067
1.0067
free energy = -0.134504819545E+03 energy without entropy= -0.134520187890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.2951061E-04 (-0.5639444E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4919439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6659
1.0137 2.3182
free energy = -0.134504790034E+03 energy without entropy= -0.134520193010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.5491326E-05 (-0.7676793E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4919439 magnetization
free energy = -0.134504784543E+03 energy without entropy= -0.134520258944E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3343 2 -71.9463 3 -72.2271 4 -93.2293 5 -92.8971
6 -93.0061 7 -92.7688 8 -92.6896 9 -92.6288 10 -80.0729
11 -40.1017 12 -40.0478 13 -40.1516 14 -39.9977 15 -40.0138
16 -40.1257 17 -40.2599 18 -40.1537 19 -44.4185 20 -39.6802
21 -39.7072 22 -39.9846 23 -39.8279 24 -39.8189 25 -39.7426
26 -39.7998 27 -39.7916 28 -42.9351 29 -42.8421
E-fermi : -5.0904 XC(G=0): -1.8767 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4434 2.00000
2 -20.4009 2.00000
3 -20.1015 2.00000
4 -19.6228 2.00000
5 -13.4915 2.00000
6 -12.9874 2.00000
7 -12.7983 2.00000
8 -12.6875 2.00000
9 -12.1403 2.00000
10 -11.4134 2.00000
11 -11.2402 2.00000
12 -10.7059 2.00000
13 -9.3999 2.00000
14 -9.2720 2.00000
15 -9.0521 2.00000
16 -8.8931 2.00000
17 -8.6659 2.00000
18 -8.4465 2.00000
19 -8.1443 2.00000
20 -8.0432 2.00000
21 -7.7961 2.00000
22 -7.6370 2.00000
23 -7.4109 2.00000
24 -7.3159 2.00000
25 -7.2703 2.00000
26 -7.2121 2.00000
27 -7.1418 2.00000
28 -6.9664 2.00000
29 -6.7996 2.00000
30 -5.7757 2.00001
31 -5.5032 2.01293
32 -5.2533 1.98744
33 -0.5689 -0.00000
34 -0.2958 -0.00000
35 -0.0475 -0.00000
36 0.0479 -0.00000
37 0.1370 -0.00000
38 0.4376 0.00000
39 0.5102 0.00000
40 0.6552 0.00000
41 0.7138 0.00000
42 0.8044 0.00000
43 0.8668 0.00000
44 0.9355 0.00000
45 1.0576 0.00000
46 1.1459 0.00000
47 1.1989 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4432 2.00000
2 -20.4009 2.00000
3 -20.1014 2.00000
4 -19.6228 2.00000
5 -13.4914 2.00000
6 -12.9874 2.00000
7 -12.7982 2.00000
8 -12.6874 2.00000
9 -12.1402 2.00000
10 -11.4131 2.00000
11 -11.2400 2.00000
12 -10.7057 2.00000
13 -9.3998 2.00000
14 -9.2719 2.00000
15 -9.0521 2.00000
16 -8.8930 2.00000
17 -8.6658 2.00000
18 -8.4464 2.00000
19 -8.1442 2.00000
20 -8.0432 2.00000
21 -7.7962 2.00000
22 -7.6370 2.00000
23 -7.4107 2.00000
24 -7.3158 2.00000
25 -7.2703 2.00000
26 -7.2120 2.00000
27 -7.1416 2.00000
28 -6.9662 2.00000
29 -6.7996 2.00000
30 -5.7755 2.00001
31 -5.5029 2.01300
32 -5.2532 1.98705
33 -0.5730 -0.00000
34 -0.2145 -0.00000
35 -0.0426 -0.00000
36 0.0780 -0.00000
37 0.1291 -0.00000
38 0.4491 0.00000
39 0.4884 0.00000
40 0.6593 0.00000
41 0.7384 0.00000
42 0.8036 0.00000
43 0.8921 0.00000
44 0.9402 0.00000
45 0.9688 0.00000
46 1.0206 0.00000
47 1.1166 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4433 2.00000
2 -20.4009 2.00000
3 -20.1014 2.00000
4 -19.6228 2.00000
5 -13.4913 2.00000
6 -12.9874 2.00000
7 -12.7982 2.00000
8 -12.6874 2.00000
9 -12.1402 2.00000
10 -11.4133 2.00000
11 -11.2401 2.00000
12 -10.7058 2.00000
13 -9.3998 2.00000
14 -9.2720 2.00000
15 -9.0521 2.00000
16 -8.8929 2.00000
17 -8.6658 2.00000
18 -8.4465 2.00000
19 -8.1442 2.00000
20 -8.0431 2.00000
21 -7.7960 2.00000
22 -7.6370 2.00000
23 -7.4108 2.00000
24 -7.3159 2.00000
25 -7.2704 2.00000
26 -7.2122 2.00000
27 -7.1418 2.00000
28 -6.9664 2.00000
29 -6.7995 2.00000
30 -5.7753 2.00001
31 -5.5026 2.01305
32 -5.2531 1.98691
33 -0.5764 -0.00000
34 -0.2756 -0.00000
35 0.0027 -0.00000
36 0.0944 -0.00000
37 0.1622 -0.00000
38 0.3606 0.00000
39 0.5418 0.00000
40 0.6003 0.00000
41 0.6923 0.00000
42 0.7534 0.00000
43 0.8823 0.00000
44 0.9851 0.00000
45 1.0296 0.00000
46 1.1501 0.00000
47 1.1703 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4432 2.00000
2 -20.4009 2.00000
3 -20.1014 2.00000
4 -19.6228 2.00000
5 -13.4913 2.00000
6 -12.9874 2.00000
7 -12.7981 2.00000
8 -12.6874 2.00000
9 -12.1402 2.00000
10 -11.4130 2.00000
11 -11.2400 2.00000
12 -10.7056 2.00000
13 -9.3997 2.00000
14 -9.2718 2.00000
15 -9.0520 2.00000
16 -8.8928 2.00000
17 -8.6657 2.00000
18 -8.4464 2.00000
19 -8.1440 2.00000
20 -8.0430 2.00000
21 -7.7962 2.00000
22 -7.6370 2.00000
23 -7.4106 2.00000
24 -7.3158 2.00000
25 -7.2703 2.00000
26 -7.2121 2.00000
27 -7.1416 2.00000
28 -6.9663 2.00000
29 -6.7995 2.00000
30 -5.7753 2.00001
31 -5.5025 2.01307
32 -5.2529 1.98650
33 -0.5795 -0.00000
34 -0.2076 -0.00000
35 -0.0005 -0.00000
36 0.1026 -0.00000
37 0.2221 -0.00000
38 0.4082 0.00000
39 0.5031 0.00000
40 0.6154 0.00000
41 0.6730 0.00000
42 0.8237 0.00000
43 0.8543 0.00000
44 0.9444 0.00000
45 1.0106 0.00000
46 1.0199 0.00000
47 1.0780 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.526 -3.446 -0.020 0.006 0.007 0.004 -0.004 -0.003
-3.446 1.655 0.029 -0.001 -0.003 -0.004 0.002 0.002
-0.020 0.029 2.362 0.013 0.023 -0.434 -0.008 -0.006
0.006 -0.001 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.007 -0.003 0.023 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2143.76556 -224.35958 -236.34190 228.59496 -64.02231 13.40158
Hartree 2489.36994 485.89951 448.04887 130.64516 -50.93448 4.28706
E(xc) -230.20214 -230.92909 -230.83025 0.21221 -0.00895 0.11880
Local -5273.25640 -916.40379 -864.61830 -355.35475 116.38339 -12.29412
n-local 108.57405 106.85442 104.63039 1.31889 0.68135 0.27035
augment -20.32567 -20.07950 -20.95091 0.06065 0.17913 -0.27357
Kinetic 773.97300 790.19895 791.34966 -5.29263 -2.30716 -5.57680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6323606 -3.3497901 -3.2431612 0.1844877 -0.0290242 -0.0667126
in kB -1.9525503 -2.4847027 -2.4056108 0.1368435 -0.0215287 -0.0494840
external PRESSURE = -2.2809546 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
-----------------------------------------------------------------------------------------------
0.351E+02 0.217E+02 -.155E+02 -.350E+02 -.202E+02 0.156E+02 -.832E-01 -.141E+01 -.182E+00 0.749E-02 -.312E-02 0.275E-02
-.322E+02 -.107E+02 -.257E+02 0.312E+02 0.116E+02 0.245E+02 0.103E+01 -.881E+00 0.125E+01 -.756E-02 0.260E-02 0.116E-02
0.598E+02 0.360E+02 0.596E+02 -.530E+02 -.368E+02 -.526E+02 -.682E+01 0.841E+00 -.705E+01 -.719E-02 0.452E-02 0.116E-01
0.108E+02 -.918E+02 -.994E+02 -.113E+02 0.929E+02 0.102E+03 0.567E+00 -.111E+01 -.219E+01 0.302E-02 -.204E-03 -.179E-02
0.994E+02 -.653E+01 0.234E+02 -.102E+03 0.681E+01 -.234E+02 0.235E+01 -.290E+00 0.848E-01 -.772E-03 0.410E-03 -.902E-03
-.259E+02 0.135E+03 -.130E+02 0.265E+02 -.137E+03 0.132E+02 -.515E+00 0.205E+01 -.207E+00 0.184E-02 0.926E-03 -.195E-03
-.547E+02 0.217E+01 0.120E+03 0.546E+02 -.256E+01 -.122E+03 0.217E-01 0.391E+00 0.207E+01 -.175E-02 0.191E-02 0.950E-03
-.866E+02 -.599E+02 -.367E+02 0.885E+02 0.602E+02 0.371E+02 -.184E+01 -.328E+00 -.411E+00 -.136E-02 0.143E-02 0.616E-03
0.442E+02 0.494E+02 -.123E+03 -.448E+02 -.500E+02 0.125E+03 0.527E+00 0.646E+00 -.236E+01 -.683E-03 0.161E-02 -.196E-02
-.113E+03 -.957E+02 0.783E+02 0.148E+03 0.906E+02 -.651E+02 -.352E+02 0.510E+01 -.132E+02 0.702E-02 -.263E-02 -.170E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.387E+00 0.179E-03 0.286E-03 -.139E-03
-.205E+02 -.694E+01 -.456E+02 0.224E+02 0.646E+01 0.481E+02 -.188E+01 0.478E+00 -.251E+01 0.281E-03 -.150E-03 0.291E-04
0.183E+02 -.382E+02 0.414E+01 -.191E+02 0.412E+02 -.419E+01 0.796E+00 -.299E+01 0.426E-01 -.422E-04 0.140E-03 -.196E-03
0.185E+02 0.180E+02 -.267E+02 -.201E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.225E+01 0.111E-03 0.391E-04 0.442E-04
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.163E+02 -.410E+02 0.798E+00 0.127E+01 0.267E+01 0.689E-04 0.126E-03 -.174E-03
-.174E+02 0.264E+02 0.282E+02 0.193E+02 -.270E+02 -.305E+02 -.189E+01 0.559E+00 0.234E+01 0.236E-03 0.254E-03 -.234E-05
0.208E+02 0.408E+02 0.272E+00 -.231E+02 -.428E+02 -.421E+00 0.234E+01 0.200E+01 0.155E+00 0.178E-03 -.169E-03 -.906E-04
-.156E+02 0.226E+02 -.359E+02 0.172E+02 -.230E+02 0.386E+02 -.154E+01 0.434E+00 -.264E+01 0.184E-03 0.217E-03 -.746E-04
0.233E+02 -.357E+02 0.964E+02 -.261E+02 0.378E+02 -.104E+03 0.274E+01 -.205E+01 0.753E+01 0.167E-02 -.852E-03 0.162E-02
-.115E+02 -.335E+02 0.359E+02 0.122E+02 0.359E+02 -.375E+02 -.783E+00 -.250E+01 0.160E+01 -.381E-03 0.341E-03 -.291E-05
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.382E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 0.506E-04 0.875E-04 -.263E-03
-.192E+02 -.144E+02 0.280E+02 0.206E+02 0.149E+02 -.306E+02 -.145E+01 -.489E+00 0.260E+01 -.266E-03 0.480E-03 -.123E-03
-.224E+02 0.178E+02 -.282E+02 0.240E+02 -.197E+02 0.300E+02 -.170E+01 0.187E+01 -.176E+01 -.102E-03 0.158E-03 0.133E-03
-.432E+01 -.404E+02 -.221E+02 0.406E+01 0.431E+02 0.235E+02 0.254E+00 -.267E+01 -.144E+01 -.222E-03 -.341E-04 0.136E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.165E+02 0.264E+02 0.259E+01 -.158E+01 -.458E+00 -.867E-04 0.259E-03 -.312E-03
-.124E+02 0.364E+01 -.447E+02 0.141E+02 -.338E+01 0.472E+02 -.170E+01 -.263E+00 -.249E+01 0.111E-04 0.213E-03 0.105E-03
0.867E+01 0.444E+02 -.134E+02 -.938E+01 -.473E+02 0.130E+02 0.705E+00 0.296E+01 0.371E+00 -.205E-03 0.286E-03 -.367E-04
0.330E+02 0.697E+02 0.401E+02 -.358E+02 -.758E+02 -.430E+02 0.279E+01 0.606E+01 0.290E+01 -.352E-03 0.116E-02 0.808E-03
0.506E+02 -.480E+02 0.147E+01 -.556E+02 0.531E+02 -.489E+00 0.504E+01 -.514E+01 -.978E+00 0.653E-03 -.725E-03 0.334E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.440E+01 0.155E+02 -.142E-13 -.213E-12 0.315E-13 -.307E+02 0.440E+01 -.155E+02 0.201E-02 0.957E-02 -.289E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79843 5.85926 6.26417 0.047691 0.005005 -0.011229
11.67497 5.61006 6.56620 -0.025468 -0.002452 0.013688
9.41153 5.08865 4.96921 -0.023543 0.016746 -0.009898
4.82403 7.24102 6.51455 0.006703 -0.010023 -0.001466
2.07430 5.98729 5.97602 -0.017723 -0.009448 0.001879
4.46257 4.23525 6.33523 0.001716 -0.000421 0.000031
11.10250 5.38839 4.93002 -0.000081 0.003040 -0.005861
13.21895 6.33362 6.92224 0.004899 0.003325 0.003625
10.72088 4.98285 7.89386 -0.002216 0.004474 -0.005295
5.91415 7.48514 5.28167 0.038642 -0.001632 0.002989
3.93488 8.42538 6.69166 0.005529 -0.000805 0.000639
5.70602 7.00817 7.68958 0.010905 -0.001808 -0.006625
1.70479 7.43222 5.95516 0.008628 0.005088 -0.005240
1.32505 5.28790 7.05858 0.004706 0.000032 -0.007013
1.69761 5.36209 4.67130 0.010100 0.001996 -0.005595
5.39043 3.96375 5.19571 0.001936 0.001316 0.000129
3.31496 3.28221 6.25659 0.007633 -0.005435 0.005098
5.20712 4.02812 7.61241 0.010132 -0.001337 -0.001314
5.56419 7.72428 4.40824 0.002993 -0.000933 0.003887
11.48894 6.61238 4.16201 -0.006344 -0.006567 0.007877
11.71028 4.18416 4.28513 -0.011387 -0.002152 0.003128
13.93925 6.56240 5.62893 -0.003172 -0.008007 0.009387
14.03888 5.42702 7.77667 -0.015135 0.006879 0.019253
13.09099 7.64556 7.62874 -0.011396 0.008513 -0.004063
9.46320 5.75442 8.11820 -0.014057 -0.005516 -0.004179
11.57778 5.12632 9.11431 -0.018850 -0.002621 0.002282
10.38137 3.54058 7.71243 -0.006408 -0.009089 0.000229
9.02132 4.24658 4.55823 -0.005365 0.012828 -0.007034
8.70714 5.81054 5.10000 -0.001072 -0.000997 0.000693
-----------------------------------------------------------------------------------
total drift: -0.006080 0.002766 0.009149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5047845428 eV
energy without entropy= -134.5202589437 energy(sigma->0) = -134.50994268
d Force = 0.7723417E-03[ 0.729E-03, 0.816E-03] d Energy = 0.8204422E-03-0.481E-04
d Force =-0.2591948E+00[-0.257E+00,-0.261E+00] d Ewald =-0.2591949E+00 0.109E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.458E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.3011
eigenvalue spectrum of G is 26.9923 19.0579 12.8101 8.0025 5.6097 5.6097 4.7026 3.0858 1.9223 1.9223
0.9963 0.1375 0.9492 1.1486 1.5699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.8218170E-03 (-0.1065865E-01)
number of electron 64.0000011 magnetization
augmentation part 0.4918028 magnetization
free energy = -0.134503968217E+03 energy without entropy= -0.134519480957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1759838E-03 (-0.2179358E-03)
number of electron 64.0000011 magnetization
augmentation part 0.4915957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
0.8908
free energy = -0.134504144201E+03 energy without entropy= -0.134519676178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.1675824E-04 (-0.3855795E-05)
number of electron 64.0000011 magnetization
augmentation part 0.4916001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
1.0235 2.2171
free energy = -0.134504127443E+03 energy without entropy= -0.134519636333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1841106E-05 (-0.7532120E-05)
number of electron 64.0000011 magnetization
augmentation part 0.4916001 magnetization
free energy = -0.134504125602E+03 energy without entropy= -0.134519578573E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3324 2 -71.9455 3 -72.2308 4 -93.2281 5 -92.8968
6 -93.0061 7 -92.7693 8 -92.6890 9 -92.6274 10 -80.0806
11 -40.0996 12 -40.0484 13 -40.1506 14 -39.9975 15 -40.0158
16 -40.1267 17 -40.2595 18 -40.1534 19 -44.4163 20 -39.6840
21 -39.7078 22 -39.9846 23 -39.8285 24 -39.8190 25 -39.7423
26 -39.7983 27 -39.7889 28 -42.9336 29 -42.8413
E-fermi : -5.0908 XC(G=0): -1.8827 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4452 2.00000
2 -20.4015 2.00000
3 -20.1003 2.00000
4 -19.6227 2.00000
5 -13.4920 2.00000
6 -12.9874 2.00000
7 -12.7980 2.00000
8 -12.6878 2.00000
9 -12.1408 2.00000
10 -11.4124 2.00000
11 -11.2401 2.00000
12 -10.7059 2.00000
13 -9.4000 2.00000
14 -9.2723 2.00000
15 -9.0525 2.00000
16 -8.8931 2.00000
17 -8.6666 2.00000
18 -8.4467 2.00000
19 -8.1450 2.00000
20 -8.0439 2.00000
21 -7.7960 2.00000
22 -7.6378 2.00000
23 -7.4110 2.00000
24 -7.3152 2.00000
25 -7.2712 2.00000
26 -7.2117 2.00000
27 -7.1408 2.00000
28 -6.9663 2.00000
29 -6.8012 2.00000
30 -5.7752 2.00001
31 -5.5040 2.01284
32 -5.2537 1.98752
33 -0.5691 -0.00000
34 -0.2953 -0.00000
35 -0.0475 -0.00000
36 0.0450 -0.00000
37 0.1354 -0.00000
38 0.4374 0.00000
39 0.5089 0.00000
40 0.6552 0.00000
41 0.7139 0.00000
42 0.8034 0.00000
43 0.8650 0.00000
44 0.9382 0.00000
45 1.0561 0.00000
46 1.1452 0.00000
47 1.1980 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4451 2.00000
2 -20.4014 2.00000
3 -20.1003 2.00000
4 -19.6227 2.00000
5 -13.4919 2.00000
6 -12.9874 2.00000
7 -12.7979 2.00000
8 -12.6878 2.00000
9 -12.1407 2.00000
10 -11.4122 2.00000
11 -11.2399 2.00000
12 -10.7058 2.00000
13 -9.3999 2.00000
14 -9.2722 2.00000
15 -9.0525 2.00000
16 -8.8930 2.00000
17 -8.6665 2.00000
18 -8.4466 2.00000
19 -8.1449 2.00000
20 -8.0439 2.00000
21 -7.7961 2.00000
22 -7.6378 2.00000
23 -7.4107 2.00000
24 -7.3152 2.00000
25 -7.2712 2.00000
26 -7.2115 2.00000
27 -7.1406 2.00000
28 -6.9661 2.00000
29 -6.8012 2.00000
30 -5.7750 2.00001
31 -5.5037 2.01291
32 -5.2536 1.98714
33 -0.5731 -0.00000
34 -0.2143 -0.00000
35 -0.0420 -0.00000
36 0.0772 -0.00000
37 0.1266 -0.00000
38 0.4481 0.00000
39 0.4887 0.00000
40 0.6588 0.00000
41 0.7379 0.00000
42 0.7989 0.00000
43 0.8909 0.00000
44 0.9373 0.00000
45 0.9670 0.00000
46 1.0209 0.00000
47 1.1162 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4451 2.00000
2 -20.4014 2.00000
3 -20.1003 2.00000
4 -19.6227 2.00000
5 -13.4918 2.00000
6 -12.9874 2.00000
7 -12.7979 2.00000
8 -12.6878 2.00000
9 -12.1407 2.00000
10 -11.4123 2.00000
11 -11.2400 2.00000
12 -10.7058 2.00000
13 -9.3999 2.00000
14 -9.2723 2.00000
15 -9.0525 2.00000
16 -8.8929 2.00000
17 -8.6665 2.00000
18 -8.4466 2.00000
19 -8.1449 2.00000
20 -8.0439 2.00000
21 -7.7959 2.00000
22 -7.6378 2.00000
23 -7.4108 2.00000
24 -7.3152 2.00000
25 -7.2713 2.00000
26 -7.2117 2.00000
27 -7.1407 2.00000
28 -6.9663 2.00000
29 -6.8011 2.00000
30 -5.7747 2.00001
31 -5.5034 2.01296
32 -5.2535 1.98700
33 -0.5765 -0.00000
34 -0.2754 -0.00000
35 0.0031 -0.00000
36 0.0932 -0.00000
37 0.1603 -0.00000
38 0.3628 0.00000
39 0.5380 0.00000
40 0.5988 0.00000
41 0.6914 0.00000
42 0.7529 0.00000
43 0.8804 0.00000
44 0.9798 0.00000
45 1.0294 0.00000
46 1.1499 0.00000
47 1.1706 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4450 2.00000
2 -20.4014 2.00000
3 -20.1003 2.00000
4 -19.6226 2.00000
5 -13.4918 2.00000
6 -12.9873 2.00000
7 -12.7978 2.00000
8 -12.6878 2.00000
9 -12.1407 2.00000
10 -11.4120 2.00000
11 -11.2399 2.00000
12 -10.7056 2.00000
13 -9.3998 2.00000
14 -9.2721 2.00000
15 -9.0524 2.00000
16 -8.8928 2.00000
17 -8.6664 2.00000
18 -8.4466 2.00000
19 -8.1447 2.00000
20 -8.0438 2.00000
21 -7.7961 2.00000
22 -7.6378 2.00000
23 -7.4107 2.00000
24 -7.3151 2.00000
25 -7.2712 2.00000
26 -7.2117 2.00000
27 -7.1406 2.00000
28 -6.9662 2.00000
29 -6.8011 2.00000
30 -5.7748 2.00001
31 -5.5033 2.01299
32 -5.2534 1.98658
33 -0.5796 -0.00000
34 -0.2076 -0.00000
35 -0.0002 -0.00000
36 0.1015 -0.00000
37 0.2214 -0.00000
38 0.4107 0.00000
39 0.5024 0.00000
40 0.6113 0.00000
41 0.6716 0.00000
42 0.8262 0.00000
43 0.8525 0.00000
44 0.9400 0.00000
45 1.0091 0.00000
46 1.0174 0.00000
47 1.0750 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.526 -3.446 -0.020 0.005 0.009 0.004 -0.003 -0.003
-3.446 1.655 0.029 0.000 -0.005 -0.004 0.002 0.002
-0.020 0.029 2.362 0.013 0.023 -0.433 -0.008 -0.006
0.005 0.000 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.009 -0.005 0.023 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.003 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.04476 -224.56889 -236.50519 228.85855 -64.15875 13.16627
Hartree 2489.64137 485.72572 447.94977 130.86483 -50.96350 4.13836
E(xc) -230.19834 -230.92594 -230.82750 0.21165 -0.00904 0.11882
Local -5273.79530 -916.00534 -864.37240 -355.84470 116.51676 -11.91139
n-local 108.57655 106.85495 104.63297 1.32619 0.67276 0.27013
augment -20.32425 -20.07858 -20.94895 0.06088 0.18137 -0.27384
Kinetic 773.99324 790.19688 791.37804 -5.28006 -2.27345 -5.58030
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5926835 -3.3319149 -3.2239905 0.1973325 -0.0338505 -0.0719465
in kB -1.9231198 -2.4714438 -2.3913910 0.1463711 -0.0251085 -0.0533662
external PRESSURE = -2.2619848 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
-----------------------------------------------------------------------------------------------
0.351E+02 0.217E+02 -.156E+02 -.350E+02 -.203E+02 0.158E+02 -.594E-01 -.141E+01 -.221E+00 -.862E-02 0.329E-02 0.620E-02
-.322E+02 -.105E+02 -.257E+02 0.311E+02 0.114E+02 0.245E+02 0.100E+01 -.850E+00 0.125E+01 0.781E-02 -.453E-02 -.151E-02
0.599E+02 0.360E+02 0.595E+02 -.531E+02 -.369E+02 -.525E+02 -.684E+01 0.861E+00 -.708E+01 0.741E-02 -.531E-02 -.215E-02
0.107E+02 -.919E+02 -.994E+02 -.112E+02 0.930E+02 0.102E+03 0.577E+00 -.109E+01 -.221E+01 -.611E-02 0.812E-03 0.313E-02
0.992E+02 -.654E+01 0.234E+02 -.102E+03 0.681E+01 -.235E+02 0.237E+01 -.277E+00 0.830E-01 0.633E-04 0.248E-03 0.122E-02
-.260E+02 0.135E+03 -.129E+02 0.265E+02 -.137E+03 0.131E+02 -.516E+00 0.205E+01 -.202E+00 -.222E-02 -.801E-03 0.569E-03
-.546E+02 0.210E+01 0.120E+03 0.546E+02 -.248E+01 -.122E+03 0.251E-01 0.385E+00 0.209E+01 0.148E-02 -.122E-02 -.198E-02
-.865E+02 -.599E+02 -.367E+02 0.884E+02 0.602E+02 0.371E+02 -.185E+01 -.317E+00 -.402E+00 0.894E-03 -.133E-02 -.152E-02
0.443E+02 0.494E+02 -.123E+03 -.448E+02 -.500E+02 0.125E+03 0.522E+00 0.633E+00 -.235E+01 0.147E-02 -.367E-03 0.207E-03
-.113E+03 -.955E+02 0.784E+02 0.148E+03 0.904E+02 -.652E+02 -.351E+02 0.515E+01 -.131E+02 -.188E-01 0.137E-02 -.776E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.388E+00 -.421E-03 -.181E-03 0.116E-03
-.206E+02 -.695E+01 -.456E+02 0.225E+02 0.647E+01 0.481E+02 -.188E+01 0.478E+00 -.251E+01 -.735E-03 0.178E-03 0.666E-03
0.183E+02 -.382E+02 0.415E+01 -.191E+02 0.412E+02 -.420E+01 0.796E+00 -.299E+01 0.427E-01 0.513E-04 -.688E-05 0.238E-03
0.185E+02 0.180E+02 -.267E+02 -.201E+02 -.194E+02 0.290E+02 0.158E+01 0.145E+01 -.225E+01 0.136E-04 0.847E-04 -.498E-04
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.164E+02 -.410E+02 0.798E+00 0.128E+01 0.267E+01 -.303E-03 -.284E-04 0.521E-04
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.557E+00 0.234E+01 -.193E-03 -.402E-03 -.313E-03
0.208E+02 0.408E+02 0.291E+00 -.231E+02 -.428E+02 -.442E+00 0.234E+01 0.200E+01 0.156E+00 -.327E-03 0.224E-04 0.108E-03
-.156E+02 0.226E+02 -.359E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.264E+01 -.403E-03 -.101E-03 0.283E-03
0.233E+02 -.358E+02 0.963E+02 -.260E+02 0.378E+02 -.104E+03 0.273E+01 -.205E+01 0.752E+01 -.220E-02 0.923E-03 -.331E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.783E+00 -.250E+01 0.160E+01 0.191E-03 -.217E-03 -.432E-03
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.382E+02 -.323E+02 -.126E+01 0.246E+01 0.133E+01 -.127E-03 0.149E-03 -.514E-04
-.191E+02 -.145E+02 0.280E+02 0.206E+02 0.150E+02 -.306E+02 -.144E+01 -.492E+00 0.260E+01 0.167E-03 -.417E-03 -.583E-04
-.223E+02 0.178E+02 -.282E+02 0.240E+02 -.197E+02 0.300E+02 -.171E+01 0.188E+01 -.176E+01 0.127E-03 -.143E-03 -.235E-03
-.431E+01 -.404E+02 -.221E+02 0.404E+01 0.431E+02 0.236E+02 0.254E+00 -.267E+01 -.144E+01 0.258E-03 0.131E-03 -.202E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.259E+01 -.158E+01 -.457E+00 0.738E-04 0.213E-04 0.255E-03
-.124E+02 0.365E+01 -.447E+02 0.140E+02 -.339E+01 0.472E+02 -.170E+01 -.262E+00 -.249E+01 0.159E-03 -.407E-04 0.977E-04
0.870E+01 0.444E+02 -.134E+02 -.941E+01 -.473E+02 0.130E+02 0.707E+00 0.296E+01 0.371E+00 0.356E-03 -.594E-04 -.144E-03
0.330E+02 0.697E+02 0.400E+02 -.358E+02 -.758E+02 -.429E+02 0.278E+01 0.606E+01 0.290E+01 0.560E-03 -.806E-03 -.654E-03
0.506E+02 -.480E+02 0.155E+01 -.556E+02 0.531E+02 -.576E+00 0.503E+01 -.513E+01 -.969E+00 -.806E-04 0.508E-03 -.265E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.449E+01 0.156E+02 -.497E-13 0.213E-13 0.606E-13 -.307E+02 0.450E+01 -.156E+02 -.195E-01 -.822E-02 -.751E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79668 5.85950 6.26551 0.052498 -0.005302 -0.016507
11.67691 5.60909 6.56628 -0.031580 0.002845 0.002822
9.41311 5.08772 4.96989 -0.044570 0.025877 -0.004897
4.82236 7.24108 6.51487 0.005219 -0.004789 -0.006755
2.07258 5.98742 5.97652 -0.012967 -0.003685 0.004421
4.46135 4.23550 6.33548 0.001113 0.007831 0.004059
11.10388 5.38820 4.92979 -0.001494 -0.004149 0.005104
13.22070 6.33325 6.92150 -0.000253 0.008302 0.006192
10.72252 4.98295 7.89381 -0.008484 -0.004157 -0.003592
5.91222 7.48477 5.28150 0.051713 0.000406 -0.009761
3.93312 8.42551 6.69200 0.007794 -0.001841 -0.000601
5.70430 7.00851 7.68971 0.014229 -0.002368 -0.004659
1.70300 7.43258 5.95548 0.009735 0.000723 -0.005861
1.32302 5.28842 7.05888 0.004984 -0.001289 -0.006121
1.69620 5.36198 4.67208 0.009610 0.001026 -0.008873
5.38933 3.96538 5.19585 0.002808 0.000388 -0.000938
3.31426 3.28195 6.25627 0.006647 -0.005723 0.004837
5.20588 4.02797 7.61268 0.009627 -0.001563 -0.002586
5.56218 7.72492 4.40811 0.008037 -0.005001 0.016988
11.48956 6.61259 4.16264 -0.005747 -0.003258 0.005051
11.71147 4.18416 4.28450 -0.010077 -0.001713 0.002385
13.93921 6.56361 5.62763 -0.002391 -0.007647 0.008100
14.04229 5.42658 7.77392 -0.015890 0.005620 0.021675
13.09266 7.64475 7.62928 -0.011628 0.005047 -0.005295
9.46531 5.75519 8.11758 -0.016800 -0.003946 -0.003237
11.57904 5.12598 9.11455 -0.018263 -0.002325 0.002363
10.38198 3.54066 7.71253 -0.005834 -0.005667 0.001206
9.02309 4.24557 4.55871 -0.004831 0.015413 -0.005685
8.70829 5.80983 5.09950 0.006794 -0.009055 0.000166
-----------------------------------------------------------------------------------
total drift: 0.005181 0.006968 0.010031
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5041256017 eV
energy without entropy= -134.5195785725 energy(sigma->0) = -134.50927659
d Force =-0.6939325E-03[-0.770E-03,-0.618E-03] d Energy =-0.6589412E-03-0.350E-04
d Force = 0.9340359E-01[ 0.930E-01, 0.938E-01] d Ewald = 0.9340379E-01-0.201E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.665E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.7202
eigenvalue spectrum of G is 31.5165 17.9592 11.4647 7.6106 7.6106 5.0014 4.7456 4.7456 2.6874 1.6790
1.6790 0.3087 1.6727 1.1459 0.9767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9599597E-03 (-0.1036612E-01)
number of electron 64.0000012 magnetization
augmentation part 0.4920515 magnetization
free energy = -0.134503167483E+03 energy without entropy= -0.134518636593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1665794E-03 (-0.2201444E-03)
number of electron 64.0000012 magnetization
augmentation part 0.4917662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9646
0.9646
free energy = -0.134503334062E+03 energy without entropy= -0.134518859761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) : 0.1542761E-04 (-0.4484901E-05)
number of electron 64.0000012 magnetization
augmentation part 0.4916949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6428
1.0356 2.2501
free energy = -0.134503318635E+03 energy without entropy= -0.134518821584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.3651626E-05 (-0.6845460E-05)
number of electron 64.0000012 magnetization
augmentation part 0.4916949 magnetization
free energy = -0.134503314983E+03 energy without entropy= -0.134518750675E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3314 2 -71.9449 3 -72.2307 4 -93.2278 5 -92.8962
6 -93.0059 7 -92.7692 8 -92.6890 9 -92.6271 10 -80.0809
11 -40.0980 12 -40.0481 13 -40.1496 14 -39.9976 15 -40.0166
16 -40.1269 17 -40.2592 18 -40.1533 19 -44.4179 20 -39.6849
21 -39.7078 22 -39.9865 23 -39.8289 24 -39.8190 25 -39.7416
26 -39.7988 27 -39.7881 28 -42.9334 29 -42.8414
E-fermi : -5.0899 XC(G=0): -1.8828 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4462 2.00000
2 -20.4009 2.00000
3 -20.0997 2.00000
4 -19.6225 2.00000
5 -13.4924 2.00000
6 -12.9872 2.00000
7 -12.7980 2.00000
8 -12.6882 2.00000
9 -12.1410 2.00000
10 -11.4122 2.00000
11 -11.2410 2.00000
12 -10.7053 2.00000
13 -9.4009 2.00000
14 -9.2723 2.00000
15 -9.0525 2.00000
16 -8.8926 2.00000
17 -8.6663 2.00000
18 -8.4469 2.00000
19 -8.1451 2.00000
20 -8.0438 2.00000
21 -7.7960 2.00000
22 -7.6384 2.00000
23 -7.4109 2.00000
24 -7.3147 2.00000
25 -7.2712 2.00000
26 -7.2125 2.00000
27 -7.1399 2.00000
28 -6.9667 2.00000
29 -6.8003 2.00000
30 -5.7746 2.00001
31 -5.5034 2.01277
32 -5.2529 1.98759
33 -0.5686 -0.00000
34 -0.2943 -0.00000
35 -0.0466 -0.00000
36 0.0435 -0.00000
37 0.1351 -0.00000
38 0.4375 0.00000
39 0.5094 0.00000
40 0.6565 0.00000
41 0.7154 0.00000
42 0.8029 0.00000
43 0.8652 0.00000
44 0.9423 0.00000
45 1.0558 0.00000
46 1.1444 0.00000
47 1.1989 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4461 2.00000
2 -20.4009 2.00000
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5 -13.4923 2.00000
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7 -12.7980 2.00000
8 -12.6881 2.00000
9 -12.1409 2.00000
10 -11.4119 2.00000
11 -11.2408 2.00000
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13 -9.4008 2.00000
14 -9.2722 2.00000
15 -9.0524 2.00000
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19 -8.1450 2.00000
20 -8.0438 2.00000
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22 -7.6384 2.00000
23 -7.4107 2.00000
24 -7.3146 2.00000
25 -7.2711 2.00000
26 -7.2124 2.00000
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28 -6.9665 2.00000
29 -6.8003 2.00000
30 -5.7744 2.00001
31 -5.5031 2.01284
32 -5.2528 1.98721
33 -0.5726 -0.00000
34 -0.2135 -0.00000
35 -0.0408 -0.00000
36 0.0773 -0.00000
37 0.1255 -0.00000
38 0.4494 0.00000
39 0.4890 0.00000
40 0.6593 0.00000
41 0.7390 0.00000
42 0.7954 0.00000
43 0.8916 0.00000
44 0.9360 0.00000
45 0.9665 0.00000
46 1.0216 0.00000
47 1.1185 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4461 2.00000
2 -20.4008 2.00000
3 -20.0997 2.00000
4 -19.6225 2.00000
5 -13.4922 2.00000
6 -12.9872 2.00000
7 -12.7980 2.00000
8 -12.6881 2.00000
9 -12.1409 2.00000
10 -11.4120 2.00000
11 -11.2408 2.00000
12 -10.7052 2.00000
13 -9.4008 2.00000
14 -9.2723 2.00000
15 -9.0524 2.00000
16 -8.8925 2.00000
17 -8.6662 2.00000
18 -8.4469 2.00000
19 -8.1450 2.00000
20 -8.0437 2.00000
21 -7.7959 2.00000
22 -7.6384 2.00000
23 -7.4108 2.00000
24 -7.3147 2.00000
25 -7.2713 2.00000
26 -7.2125 2.00000
27 -7.1399 2.00000
28 -6.9667 2.00000
29 -6.8002 2.00000
30 -5.7741 2.00001
31 -5.5029 2.01289
32 -5.2527 1.98707
33 -0.5758 -0.00000
34 -0.2749 -0.00000
35 0.0036 -0.00000
36 0.0929 -0.00000
37 0.1595 -0.00000
38 0.3667 0.00000
39 0.5366 0.00000
40 0.5984 0.00000
41 0.6917 0.00000
42 0.7535 0.00000
43 0.8806 0.00000
44 0.9767 0.00000
45 1.0306 0.00000
46 1.1494 0.00000
47 1.1730 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4460 2.00000
2 -20.4008 2.00000
3 -20.0997 2.00000
4 -19.6225 2.00000
5 -13.4922 2.00000
6 -12.9871 2.00000
7 -12.7979 2.00000
8 -12.6881 2.00000
9 -12.1409 2.00000
10 -11.4118 2.00000
11 -11.2407 2.00000
12 -10.7050 2.00000
13 -9.4007 2.00000
14 -9.2721 2.00000
15 -9.0524 2.00000
16 -8.8924 2.00000
17 -8.6661 2.00000
18 -8.4468 2.00000
19 -8.1448 2.00000
20 -8.0437 2.00000
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22 -7.6384 2.00000
23 -7.4107 2.00000
24 -7.3146 2.00000
25 -7.2712 2.00000
26 -7.2125 2.00000
27 -7.1398 2.00000
28 -6.9666 2.00000
29 -6.8002 2.00000
30 -5.7742 2.00001
31 -5.5028 2.01292
32 -5.2526 1.98665
33 -0.5790 -0.00000
34 -0.2070 -0.00000
35 0.0004 -0.00000
36 0.1009 -0.00000
37 0.2210 -0.00000
38 0.4144 0.00000
39 0.5031 0.00000
40 0.6099 0.00000
41 0.6716 0.00000
42 0.8308 0.00000
43 0.8514 0.00000
44 0.9383 0.00000
45 1.0093 0.00000
46 1.0171 0.00000
47 1.0744 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.526 -3.446 -0.020 0.005 0.009 0.004 -0.003 -0.003
-3.446 1.655 0.029 -0.000 -0.005 -0.004 0.002 0.002
-0.020 0.029 2.362 0.013 0.023 -0.433 -0.008 -0.006
0.005 -0.000 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.009 -0.005 0.023 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.003 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.21010 -224.68297 -236.67600 229.26535 -64.17171 12.94414
Hartree 2489.75778 485.61134 447.82137 131.17402 -50.89649 4.02768
E(xc) -230.19922 -230.92748 -230.83059 0.21181 -0.00900 0.11841
Local -5274.06481 -915.76318 -864.09909 -356.54452 116.44323 -11.60514
n-local 108.56362 106.85209 104.64006 1.33042 0.66569 0.26883
augment -20.32324 -20.07856 -20.94884 0.06019 0.18229 -0.27335
Kinetic 774.00202 790.18642 791.40524 -5.30018 -2.24624 -5.54997
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5844611 -3.3330513 -3.2185467 0.1970966 -0.0322380 -0.0693993
in kB -1.9170208 -2.4722867 -2.3873531 0.1461962 -0.0239125 -0.0514769
external PRESSURE = -2.2588868 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
-----------------------------------------------------------------------------------------------
0.350E+02 0.217E+02 -.156E+02 -.349E+02 -.203E+02 0.158E+02 -.557E-01 -.142E+01 -.221E+00 -.997E-02 0.961E-03 0.216E-02
-.321E+02 -.105E+02 -.257E+02 0.310E+02 0.114E+02 0.245E+02 0.101E+01 -.850E+00 0.126E+01 0.628E-02 -.263E-02 -.420E-02
0.600E+02 0.360E+02 0.596E+02 -.532E+02 -.368E+02 -.526E+02 -.685E+01 0.827E+00 -.701E+01 0.580E-02 -.505E-02 -.491E-02
0.106E+02 -.919E+02 -.994E+02 -.112E+02 0.930E+02 0.102E+03 0.572E+00 -.109E+01 -.220E+01 -.576E-02 0.873E-03 0.276E-02
0.991E+02 -.651E+01 0.234E+02 -.102E+03 0.679E+01 -.235E+02 0.236E+01 -.276E+00 0.782E-01 0.798E-03 -.255E-03 0.105E-02
-.261E+02 0.135E+03 -.129E+02 0.266E+02 -.137E+03 0.131E+02 -.513E+00 0.205E+01 -.203E+00 -.253E-02 -.620E-03 0.311E-03
-.545E+02 0.209E+01 0.120E+03 0.545E+02 -.247E+01 -.122E+03 0.175E-01 0.378E+00 0.208E+01 0.182E-02 -.122E-02 -.808E-03
-.864E+02 -.599E+02 -.366E+02 0.883E+02 0.602E+02 0.370E+02 -.185E+01 -.317E+00 -.400E+00 0.686E-03 -.118E-02 -.160E-02
0.443E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.529E+00 0.634E+00 -.235E+01 0.109E-02 -.765E-03 0.538E-03
-.113E+03 -.955E+02 0.783E+02 0.148E+03 0.904E+02 -.652E+02 -.351E+02 0.512E+01 -.131E+02 -.189E-01 0.628E-02 0.573E-03
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.387E+00 -.356E-03 -.113E-03 0.317E-04
-.206E+02 -.694E+01 -.456E+02 0.225E+02 0.646E+01 0.481E+02 -.188E+01 0.478E+00 -.251E+01 -.513E-03 0.198E-03 0.558E-03
0.183E+02 -.382E+02 0.416E+01 -.191E+02 0.412E+02 -.421E+01 0.796E+00 -.299E+01 0.432E-01 0.128E-03 -.525E-04 0.182E-03
0.185E+02 0.180E+02 -.267E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.225E+01 0.880E-04 0.114E-04 -.647E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.798E+00 0.128E+01 0.267E+01 -.791E-04 -.731E-04 0.691E-04
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.555E+00 0.234E+01 -.245E-03 -.341E-03 -.244E-03
0.208E+02 0.408E+02 0.310E+00 -.231E+02 -.428E+02 -.462E+00 0.234E+01 0.200E+01 0.157E+00 -.307E-03 0.174E-03 0.900E-04
-.156E+02 0.226E+02 -.359E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 -.322E-03 -.160E-03 0.214E-03
0.233E+02 -.358E+02 0.963E+02 -.260E+02 0.378E+02 -.104E+03 0.273E+01 -.205E+01 0.753E+01 -.244E-02 0.124E-02 -.324E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.782E+00 -.250E+01 0.160E+01 0.349E-03 -.256E-03 -.928E-04
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.382E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 -.489E-04 0.847E-04 0.138E-03
-.191E+02 -.145E+02 0.281E+02 0.205E+02 0.150E+02 -.307E+02 -.144E+01 -.497E+00 0.260E+01 0.119E-03 -.412E-03 -.727E-04
-.223E+02 0.179E+02 -.282E+02 0.240E+02 -.197E+02 0.299E+02 -.171E+01 0.188E+01 -.176E+01 0.126E-03 -.107E-03 -.117E-03
-.431E+01 -.404E+02 -.222E+02 0.404E+01 0.431E+02 0.236E+02 0.253E+00 -.267E+01 -.145E+01 0.182E-03 0.127E-03 -.234E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.259E+01 -.158E+01 -.458E+00 0.572E-04 -.103E-03 0.207E-03
-.124E+02 0.366E+01 -.447E+02 0.140E+02 -.340E+01 0.472E+02 -.170E+01 -.260E+00 -.249E+01 0.415E-04 -.135E-03 0.132E-03
0.873E+01 0.444E+02 -.134E+02 -.945E+01 -.473E+02 0.130E+02 0.709E+00 0.296E+01 0.370E+00 0.283E-03 -.152E-03 -.110E-03
0.330E+02 0.698E+02 0.399E+02 -.358E+02 -.758E+02 -.428E+02 0.278E+01 0.606E+01 0.288E+01 0.432E-03 -.726E-03 -.557E-03
0.506E+02 -.480E+02 0.151E+01 -.557E+02 0.531E+02 -.539E+00 0.503E+01 -.513E+01 -.972E+00 -.168E-03 0.340E-03 -.291E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.445E+01 0.155E+02 -.711E-14 -.213E-13 0.453E-13 -.307E+02 0.445E+01 -.155E+02 -.234E-01 -.406E-02 -.752E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79487 5.85968 6.26590 0.054537 -0.003634 -0.015162
11.67830 5.60891 6.56568 -0.026292 0.004347 0.006807
9.41460 5.08698 4.96918 -0.045452 0.025631 -0.001665
4.82049 7.24132 6.51541 -0.000808 -0.002566 -0.005851
2.07079 5.98722 5.97692 -0.011651 -0.000727 0.005697
4.45978 4.23580 6.33563 0.002110 0.007843 0.003765
11.10524 5.38805 4.92929 -0.005785 -0.007390 0.005375
13.22247 6.33290 6.92002 -0.003392 0.007035 0.012359
10.72463 4.98344 7.89391 -0.006543 -0.004679 -0.005738
5.91029 7.48527 5.28220 0.056125 -0.007064 -0.012405
3.93123 8.42594 6.69247 0.008459 -0.003925 -0.000660
5.70220 7.00871 7.69046 0.013695 -0.001891 -0.005564
1.70108 7.43241 5.95567 0.009257 0.000232 -0.005665
1.32199 5.28840 7.05987 0.003935 -0.001317 -0.007219
1.69415 5.36181 4.67260 0.009202 0.000343 -0.009355
5.38822 3.96630 5.19621 0.002354 0.000284 -0.000689
3.31267 3.28225 6.25583 0.007266 -0.005423 0.004441
5.20377 4.02809 7.61309 0.009829 -0.001590 -0.002468
5.56039 7.72510 4.40879 0.005695 -0.003367 0.012176
11.49022 6.61282 4.16261 -0.006382 -0.001910 0.003490
11.71380 4.18447 4.28398 -0.011474 -0.000742 0.001880
13.93918 6.56546 5.62565 -0.001476 -0.007918 0.007015
14.04486 5.42519 7.77038 -0.015234 0.005206 0.021804
13.09510 7.64325 7.63008 -0.012213 0.005564 -0.006041
9.46783 5.75626 8.11815 -0.016788 -0.003098 -0.003164
11.58154 5.12576 9.11443 -0.017500 -0.000976 0.001746
10.38290 3.54139 7.71300 -0.005664 -0.005698 0.000745
9.02445 4.24374 4.56032 -0.003593 0.017389 -0.005300
8.70946 5.80872 5.09931 0.007781 -0.009961 -0.000355
-----------------------------------------------------------------------------------
total drift: 0.014007 -0.005059 0.013379
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5033149832 eV
energy without entropy= -134.5187506754 energy(sigma->0) = -134.50846021
d Force =-0.8747852E-03[-0.886E-03,-0.864E-03] d Energy =-0.8106185E-03-0.642E-04
d Force = 0.1195513E+00[ 0.119E+00, 0.120E+00] d Ewald = 0.1195513E+00 0.244E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.689E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.3314
eigenvalue spectrum of G is 30.6990 22.4257 11.0401 5.8553 5.8553 3.8186 2.2929 2.9101 2.6752 2.6752
0.6350 0.6350 1.1556 1.1556 1.1421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.8637688E-03 (-0.8825547E-02)
number of electron 64.0000013 magnetization
augmentation part 0.4921410 magnetization
free energy = -0.134502454866E+03 energy without entropy= -0.134517860842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1114227E-03 (-0.1584126E-03)
number of electron 64.0000013 magnetization
augmentation part 0.4918203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0234
1.0234
free energy = -0.134502566289E+03 energy without entropy= -0.134518023744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) : 0.1681368E-04 (-0.3610369E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4917639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6798
1.0283 2.3313
free energy = -0.134502549475E+03 energy without entropy= -0.134517992278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.4979751E-05 (-0.4840962E-05)
number of electron 64.0000013 magnetization
augmentation part 0.4917639 magnetization
free energy = -0.134502544495E+03 energy without entropy= -0.134517930128E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3309 2 -71.9449 3 -72.2312 4 -93.2269 5 -92.8958
6 -93.0059 7 -92.7695 8 -92.6883 9 -92.6273 10 -80.0779
11 -40.0977 12 -40.0481 13 -40.1496 14 -39.9976 15 -40.0169
16 -40.1274 17 -40.2594 18 -40.1542 19 -44.4173 20 -39.6843
21 -39.7090 22 -39.9870 23 -39.8276 24 -39.8192 25 -39.7408
26 -39.7992 27 -39.7885 28 -42.9358 29 -42.8428
E-fermi : -5.0892 XC(G=0): -1.8778 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4445 2.00000
2 -20.4015 2.00000
3 -20.0987 2.00000
4 -19.6230 2.00000
5 -13.4907 2.00000
6 -12.9869 2.00000
7 -12.7981 2.00000
8 -12.6887 2.00000
9 -12.1405 2.00000
10 -11.4135 2.00000
11 -11.2425 2.00000
12 -10.7047 2.00000
13 -9.4022 2.00000
14 -9.2722 2.00000
15 -9.0520 2.00000
16 -8.8921 2.00000
17 -8.6658 2.00000
18 -8.4474 2.00000
19 -8.1446 2.00000
20 -8.0442 2.00000
21 -7.7956 2.00000
22 -7.6393 2.00000
23 -7.4110 2.00000
24 -7.3142 2.00000
25 -7.2713 2.00000
26 -7.2122 2.00000
27 -7.1387 2.00000
28 -6.9668 2.00000
29 -6.7996 2.00000
30 -5.7739 2.00001
31 -5.5036 2.01258
32 -5.2523 1.98779
33 -0.5677 -0.00000
34 -0.2933 -0.00000
35 -0.0450 -0.00000
36 0.0429 -0.00000
37 0.1356 -0.00000
38 0.4383 0.00000
39 0.5103 0.00000
40 0.6583 0.00000
41 0.7174 0.00000
42 0.8028 0.00000
43 0.8661 0.00000
44 0.9469 0.00000
45 1.0564 0.00000
46 1.1442 0.00000
47 1.2015 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4444 2.00000
2 -20.4014 2.00000
3 -20.0987 2.00000
4 -19.6230 2.00000
5 -13.4906 2.00000
6 -12.9869 2.00000
7 -12.7981 2.00000
8 -12.6886 2.00000
9 -12.1403 2.00000
10 -11.4132 2.00000
11 -11.2423 2.00000
12 -10.7045 2.00000
13 -9.4021 2.00000
14 -9.2721 2.00000
15 -9.0520 2.00000
16 -8.8920 2.00000
17 -8.6657 2.00000
18 -8.4473 2.00000
19 -8.1445 2.00000
20 -8.0442 2.00000
21 -7.7957 2.00000
22 -7.6393 2.00000
23 -7.4108 2.00000
24 -7.3141 2.00000
25 -7.2712 2.00000
26 -7.2120 2.00000
27 -7.1385 2.00000
28 -6.9666 2.00000
29 -6.7996 2.00000
30 -5.7737 2.00001
31 -5.5033 2.01264
32 -5.2521 1.98741
33 -0.5719 -0.00000
34 -0.2126 -0.00000
35 -0.0392 -0.00000
36 0.0778 -0.00000
37 0.1257 -0.00000
38 0.4514 0.00000
39 0.4896 0.00000
40 0.6604 0.00000
41 0.7405 0.00000
42 0.7942 0.00000
43 0.8927 0.00000
44 0.9357 0.00000
45 0.9680 0.00000
46 1.0211 0.00000
47 1.1225 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4444 2.00000
2 -20.4014 2.00000
3 -20.0987 2.00000
4 -19.6230 2.00000
5 -13.4905 2.00000
6 -12.9869 2.00000
7 -12.7980 2.00000
8 -12.6886 2.00000
9 -12.1404 2.00000
10 -11.4134 2.00000
11 -11.2423 2.00000
12 -10.7045 2.00000
13 -9.4021 2.00000
14 -9.2722 2.00000
15 -9.0520 2.00000
16 -8.8919 2.00000
17 -8.6657 2.00000
18 -8.4473 2.00000
19 -8.1445 2.00000
20 -8.0441 2.00000
21 -7.7955 2.00000
22 -7.6393 2.00000
23 -7.4108 2.00000
24 -7.3141 2.00000
25 -7.2713 2.00000
26 -7.2122 2.00000
27 -7.1386 2.00000
28 -6.9668 2.00000
29 -6.7995 2.00000
30 -5.7734 2.00001
31 -5.5031 2.01269
32 -5.2521 1.98726
33 -0.5748 -0.00000
34 -0.2746 -0.00000
35 0.0044 -0.00000
36 0.0928 -0.00000
37 0.1596 -0.00000
38 0.3722 0.00000
39 0.5372 0.00000
40 0.5981 0.00000
41 0.6925 0.00000
42 0.7541 0.00000
43 0.8821 0.00000
44 0.9766 0.00000
45 1.0330 0.00000
46 1.1491 0.00000
47 1.1769 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4443 2.00000
2 -20.4014 2.00000
3 -20.0987 2.00000
4 -19.6230 2.00000
5 -13.4905 2.00000
6 -12.9868 2.00000
7 -12.7979 2.00000
8 -12.6886 2.00000
9 -12.1403 2.00000
10 -11.4131 2.00000
11 -11.2422 2.00000
12 -10.7043 2.00000
13 -9.4021 2.00000
14 -9.2720 2.00000
15 -9.0519 2.00000
16 -8.8919 2.00000
17 -8.6656 2.00000
18 -8.4473 2.00000
19 -8.1443 2.00000
20 -8.0441 2.00000
21 -7.7957 2.00000
22 -7.6393 2.00000
23 -7.4107 2.00000
24 -7.3140 2.00000
25 -7.2712 2.00000
26 -7.2122 2.00000
27 -7.1385 2.00000
28 -6.9667 2.00000
29 -6.7995 2.00000
30 -5.7735 2.00001
31 -5.5030 2.01272
32 -5.2519 1.98685
33 -0.5781 -0.00000
34 -0.2064 -0.00000
35 0.0012 -0.00000
36 0.1008 -0.00000
37 0.2210 -0.00000
38 0.4194 0.00000
39 0.5030 0.00000
40 0.6103 0.00000
41 0.6724 0.00000
42 0.8367 0.00000
43 0.8508 0.00000
44 0.9387 0.00000
45 1.0091 0.00000
46 1.0208 0.00000
47 1.0754 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.526 -3.445 -0.020 0.006 0.009 0.004 -0.004 -0.003
-3.445 1.655 0.029 -0.001 -0.005 -0.004 0.002 0.002
-0.020 0.029 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.006 -0.001 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.009 -0.005 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.74117 -224.82305 -237.15282 229.59590 -64.11142 12.70003
Hartree 2490.09073 485.39141 447.60726 131.41331 -50.78590 3.89972
E(xc) -230.20049 -230.92950 -230.83443 0.21163 -0.00937 0.11783
Local -5274.90467 -915.37010 -863.47267 -357.10125 116.24625 -11.26532
n-local 108.57997 106.85535 104.64036 1.33820 0.66063 0.26831
augment -20.32426 -20.08047 -20.94813 0.05990 0.18343 -0.27291
Kinetic 773.98963 790.15711 791.46542 -5.31197 -2.20935 -5.51779
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5586355 -3.3299567 -3.2257160 0.2057245 -0.0257404 -0.0701114
in kB -1.8978647 -2.4699912 -2.3926709 0.1525959 -0.0190929 -0.0520051
external PRESSURE = -2.2535089 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
-----------------------------------------------------------------------------------------------
0.350E+02 0.216E+02 -.155E+02 -.349E+02 -.202E+02 0.157E+02 -.592E-01 -.142E+01 -.202E+00 -.811E-02 0.294E-02 0.425E-03
-.319E+02 -.105E+02 -.257E+02 0.309E+02 0.114E+02 0.245E+02 0.101E+01 -.850E+00 0.126E+01 0.867E-02 -.266E-02 -.227E-02
0.600E+02 0.359E+02 0.598E+02 -.532E+02 -.367E+02 -.529E+02 -.686E+01 0.773E+00 -.689E+01 0.586E-02 -.498E-02 -.634E-02
0.106E+02 -.919E+02 -.994E+02 -.112E+02 0.930E+02 0.102E+03 0.573E+00 -.109E+01 -.220E+01 -.353E-02 0.723E-03 0.199E-02
0.990E+02 -.650E+01 0.234E+02 -.101E+03 0.678E+01 -.235E+02 0.237E+01 -.276E+00 0.745E-01 0.171E-03 -.380E-04 0.919E-03
-.261E+02 0.135E+03 -.129E+02 0.267E+02 -.137E+03 0.131E+02 -.517E+00 0.205E+01 -.202E+00 -.172E-02 -.117E-02 0.314E-03
-.544E+02 0.209E+01 0.120E+03 0.544E+02 -.247E+01 -.122E+03 0.245E-01 0.381E+00 0.209E+01 0.994E-03 -.172E-02 -.988E-03
-.864E+02 -.599E+02 -.366E+02 0.882E+02 0.602E+02 0.370E+02 -.185E+01 -.313E+00 -.397E+00 0.685E-03 -.141E-02 -.145E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.529E+00 0.636E+00 -.234E+01 0.859E-03 -.128E-02 0.945E-03
-.113E+03 -.954E+02 0.782E+02 0.148E+03 0.903E+02 -.651E+02 -.352E+02 0.515E+01 -.132E+02 -.102E-01 -.128E-02 0.860E-02
0.197E+02 -.457E+02 -.141E+02 -.215E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.386E+00 -.306E-03 -.171E-03 0.130E-03
-.206E+02 -.693E+01 -.456E+02 0.225E+02 0.645E+01 0.481E+02 -.188E+01 0.478E+00 -.251E+01 -.369E-03 0.177E-03 0.202E-03
0.183E+02 -.382E+02 0.417E+01 -.190E+02 0.412E+02 -.422E+01 0.797E+00 -.299E+01 0.440E-01 -.104E-04 -.473E-04 0.193E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.225E+01 -.132E-03 0.255E-05 -.360E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.799E+00 0.128E+01 0.267E+01 -.210E-03 -.761E-04 0.108E-03
-.175E+02 0.263E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.554E+00 0.234E+01 -.182E-03 -.303E-03 -.101E-03
0.208E+02 0.408E+02 0.326E+00 -.231E+02 -.428E+02 -.480E+00 0.234E+01 0.200E+01 0.158E+00 -.246E-03 0.423E-04 0.784E-04
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 -.223E-03 -.218E-03 0.177E-03
0.233E+02 -.358E+02 0.963E+02 -.260E+02 0.378E+02 -.104E+03 0.274E+01 -.205E+01 0.752E+01 -.165E-02 0.672E-03 -.202E-02
-.114E+02 -.335E+02 0.359E+02 0.121E+02 0.360E+02 -.375E+02 -.780E+00 -.250E+01 0.159E+01 0.313E-03 -.316E-03 -.539E-04
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 -.529E-04 -.278E-04 0.161E-03
-.190E+02 -.146E+02 0.281E+02 0.205E+02 0.151E+02 -.307E+02 -.144E+01 -.502E+00 0.261E+01 0.132E-03 -.426E-03 0.257E-05
-.223E+02 0.179E+02 -.281E+02 0.240E+02 -.198E+02 0.299E+02 -.171E+01 0.188E+01 -.175E+01 0.121E-03 -.172E-03 -.239E-03
-.431E+01 -.404E+02 -.222E+02 0.405E+01 0.431E+02 0.237E+02 0.251E+00 -.267E+01 -.145E+01 0.216E-03 0.736E-04 -.240E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.259E+01 -.159E+01 -.459E+00 0.798E-04 -.172E-03 0.219E-03
-.124E+02 0.367E+01 -.447E+02 0.141E+02 -.341E+01 0.471E+02 -.170E+01 -.259E+00 -.249E+01 0.323E-04 -.196E-03 0.165E-04
0.877E+01 0.443E+02 -.134E+02 -.949E+01 -.473E+02 0.130E+02 0.712E+00 0.296E+01 0.369E+00 0.239E-03 -.247E-03 -.750E-04
0.330E+02 0.699E+02 0.397E+02 -.358E+02 -.760E+02 -.425E+02 0.279E+01 0.608E+01 0.286E+01 0.624E-03 -.440E-03 -.325E-03
0.507E+02 -.479E+02 0.146E+01 -.557E+02 0.530E+02 -.481E+00 0.504E+01 -.513E+01 -.977E+00 0.428E-04 0.218E-04 -.309E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.443E+01 0.154E+02 -.782E-13 0.135E-12 0.442E-13 -.307E+02 0.444E+01 -.154E+02 -.786E-02 -.127E-01 0.284E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79325 5.86018 6.26579 0.050469 -0.009324 -0.013400
11.67987 5.60873 6.56533 -0.031858 0.002049 0.002973
9.41596 5.08656 4.96800 -0.043883 0.027417 0.002281
4.81892 7.24152 6.51598 0.000354 -0.001643 -0.009141
2.06894 5.98728 5.97729 -0.006766 -0.001576 0.005228
4.45810 4.23612 6.33572 -0.001295 0.011586 0.004460
11.10640 5.38782 4.92889 0.003141 -0.001934 0.008662
13.22412 6.33259 6.91867 -0.001575 0.006677 0.014011
10.72657 4.98376 7.89396 -0.007674 -0.003114 -0.003892
5.90941 7.48507 5.28321 0.046643 -0.001240 -0.013452
3.92977 8.42633 6.69251 0.008728 -0.003971 -0.000477
5.70002 7.00877 7.69136 0.014407 -0.002062 -0.004170
1.69902 7.43233 5.95574 0.009019 0.001578 -0.005249
1.32089 5.28854 7.06077 0.004414 -0.001518 -0.007614
1.69196 5.36162 4.67325 0.009439 -0.000494 -0.009952
5.38695 3.96716 5.19657 0.003226 -0.000895 -0.000890
3.31095 3.28268 6.25535 0.007548 -0.005830 0.004132
5.20134 4.02826 7.61345 0.011382 -0.002140 -0.000980
5.55938 7.72514 4.40989 0.006321 -0.003268 0.011349
11.49073 6.61315 4.16272 -0.006765 -0.003185 0.003425
11.71588 4.18486 4.28354 -0.011601 -0.002453 0.001032
13.93874 6.56747 5.62361 -0.000266 -0.008412 0.006810
14.04789 5.42361 7.76646 -0.016068 0.006188 0.021194
13.09762 7.64167 7.63113 -0.012561 0.006110 -0.005912
9.47022 5.75741 8.11870 -0.015313 -0.003966 -0.003702
11.58374 5.12538 9.11436 -0.016499 -0.000753 0.001364
10.38357 3.54201 7.71341 -0.005171 -0.006752 -0.000179
9.02584 4.24191 4.56238 -0.005406 0.012825 -0.007309
8.71043 5.80770 5.09899 0.007613 -0.009900 -0.000604
-----------------------------------------------------------------------------------
total drift: 0.009060 -0.001265 0.013724
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5025444952 eV
energy without entropy= -134.5179301276 energy(sigma->0) = -134.50767304
d Force =-0.8022320E-03[-0.807E-03,-0.798E-03] d Energy =-0.7704880E-03-0.317E-04
d Force = 0.8583131E-01[ 0.861E-01, 0.856E-01] d Ewald = 0.8583127E-01 0.350E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.630E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.4147
eigenvalue spectrum of G is 22.8222 17.9170 10.3580 5.8650 1.6645 3.6535 3.6535 3.1032 3.1032 3.1324
1.1938 1.1938 1.4781 0.9957 1.0874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.2447155E-03 (-0.1065651E-02)
number of electron 64.0000014 magnetization
augmentation part 0.4919674 magnetization
free energy = -0.134502304759E+03 energy without entropy= -0.134517737996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1907908E-04 (-0.2514844E-04)
number of electron 64.0000014 magnetization
augmentation part 0.4918898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9554
0.9554
free energy = -0.134502323839E+03 energy without entropy= -0.134517797606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) : 0.1021154E-05 (-0.5340140E-06)
number of electron 64.0000014 magnetization
augmentation part 0.4918898 magnetization
free energy = -0.134502322817E+03 energy without entropy= -0.134517788430E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3313 2 -71.9464 3 -72.2286 4 -93.2265 5 -92.8966
6 -93.0052 7 -92.7697 8 -92.6892 9 -92.6271 10 -80.0732
11 -40.0993 12 -40.0458 13 -40.1500 14 -39.9996 15 -40.0173
16 -40.1257 17 -40.2599 18 -40.1530 19 -44.4157 20 -39.6849
21 -39.7098 22 -39.9889 23 -39.8291 24 -39.8184 25 -39.7383
26 -39.8007 27 -39.7873 28 -42.9338 29 -42.8417
E-fermi : -5.0894 XC(G=0): -1.8775 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4425 2.00000
2 -20.4000 2.00000
3 -20.0989 2.00000
4 -19.6240 2.00000
5 -13.4901 2.00000
6 -12.9869 2.00000
7 -12.7986 2.00000
8 -12.6890 2.00000
9 -12.1403 2.00000
10 -11.4127 2.00000
11 -11.2418 2.00000
12 -10.7040 2.00000
13 -9.4023 2.00000
14 -9.2725 2.00000
15 -9.0517 2.00000
16 -8.8925 2.00000
17 -8.6648 2.00000
18 -8.4479 2.00000
19 -8.1438 2.00000
20 -8.0442 2.00000
21 -7.7958 2.00000
22 -7.6394 2.00000
23 -7.4108 2.00000
24 -7.3136 2.00000
25 -7.2710 2.00000
26 -7.2127 2.00000
27 -7.1384 2.00000
28 -6.9671 2.00000
29 -6.7983 2.00000
30 -5.7738 2.00001
31 -5.5024 2.01289
32 -5.2524 1.98747
33 -0.5676 -0.00000
34 -0.2933 -0.00000
35 -0.0448 -0.00000
36 0.0428 -0.00000
37 0.1354 -0.00000
38 0.4385 0.00000
39 0.5106 0.00000
40 0.6583 0.00000
41 0.7173 0.00000
42 0.8023 0.00000
43 0.8666 0.00000
44 0.9464 0.00000
45 1.0563 0.00000
46 1.1439 0.00000
47 1.2016 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4424 2.00000
2 -20.4000 2.00000
3 -20.0988 2.00000
4 -19.6239 2.00000
5 -13.4900 2.00000
6 -12.9869 2.00000
7 -12.7986 2.00000
8 -12.6889 2.00000
9 -12.1401 2.00000
10 -11.4124 2.00000
11 -11.2416 2.00000
12 -10.7039 2.00000
13 -9.4022 2.00000
14 -9.2724 2.00000
15 -9.0516 2.00000
16 -8.8924 2.00000
17 -8.6647 2.00000
18 -8.4479 2.00000
19 -8.1437 2.00000
20 -8.0442 2.00000
21 -7.7959 2.00000
22 -7.6394 2.00000
23 -7.4106 2.00000
24 -7.3135 2.00000
25 -7.2709 2.00000
26 -7.2125 2.00000
27 -7.1382 2.00000
28 -6.9669 2.00000
29 -6.7984 2.00000
30 -5.7736 2.00001
31 -5.5021 2.01296
32 -5.2522 1.98709
33 -0.5717 -0.00000
34 -0.2125 -0.00000
35 -0.0391 -0.00000
36 0.0775 -0.00000
37 0.1257 -0.00000
38 0.4514 0.00000
39 0.4896 0.00000
40 0.6602 0.00000
41 0.7407 0.00000
42 0.7942 0.00000
43 0.8931 0.00000
44 0.9358 0.00000
45 0.9681 0.00000
46 1.0207 0.00000
47 1.1226 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4424 2.00000
2 -20.3999 2.00000
3 -20.0988 2.00000
4 -19.6240 2.00000
5 -13.4899 2.00000
6 -12.9869 2.00000
7 -12.7985 2.00000
8 -12.6889 2.00000
9 -12.1401 2.00000
10 -11.4125 2.00000
11 -11.2417 2.00000
12 -10.7039 2.00000
13 -9.4022 2.00000
14 -9.2725 2.00000
15 -9.0516 2.00000
16 -8.8923 2.00000
17 -8.6647 2.00000
18 -8.4479 2.00000
19 -8.1438 2.00000
20 -8.0441 2.00000
21 -7.7957 2.00000
22 -7.6394 2.00000
23 -7.4107 2.00000
24 -7.3136 2.00000
25 -7.2710 2.00000
26 -7.2127 2.00000
27 -7.1384 2.00000
28 -6.9670 2.00000
29 -6.7982 2.00000
30 -5.7733 2.00001
31 -5.5018 2.01301
32 -5.2522 1.98694
33 -0.5746 -0.00000
34 -0.2746 -0.00000
35 0.0043 -0.00000
36 0.0926 -0.00000
37 0.1594 -0.00000
38 0.3725 0.00000
39 0.5377 0.00000
40 0.5981 0.00000
41 0.6926 0.00000
42 0.7541 0.00000
43 0.8827 0.00000
44 0.9769 0.00000
45 1.0328 0.00000
46 1.1486 0.00000
47 1.1771 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4423 2.00000
2 -20.3999 2.00000
3 -20.0988 2.00000
4 -19.6239 2.00000
5 -13.4899 2.00000
6 -12.9868 2.00000
7 -12.7984 2.00000
8 -12.6889 2.00000
9 -12.1401 2.00000
10 -11.4123 2.00000
11 -11.2416 2.00000
12 -10.7037 2.00000
13 -9.4021 2.00000
14 -9.2723 2.00000
15 -9.0516 2.00000
16 -8.8923 2.00000
17 -8.6646 2.00000
18 -8.4478 2.00000
19 -8.1436 2.00000
20 -8.0441 2.00000
21 -7.7959 2.00000
22 -7.6394 2.00000
23 -7.4105 2.00000
24 -7.3135 2.00000
25 -7.2709 2.00000
26 -7.2127 2.00000
27 -7.1383 2.00000
28 -6.9670 2.00000
29 -6.7983 2.00000
30 -5.7733 2.00001
31 -5.5017 2.01304
32 -5.2520 1.98653
33 -0.5780 -0.00000
34 -0.2063 -0.00000
35 0.0011 -0.00000
36 0.1005 -0.00000
37 0.2208 -0.00000
38 0.4198 0.00000
39 0.5027 0.00000
40 0.6106 0.00000
41 0.6725 0.00000
42 0.8361 0.00000
43 0.8509 0.00000
44 0.9391 0.00000
45 1.0087 0.00000
46 1.0209 0.00000
47 1.0757 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.526 -3.446 -0.020 0.007 0.008 0.004 -0.004 -0.003
-3.446 1.655 0.029 -0.002 -0.004 -0.004 0.002 0.002
-0.020 0.029 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.007 -0.002 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.67296 -224.77826 -237.14970 229.72639 -64.12910 12.60923
Hartree 2490.04831 485.39077 447.59162 131.52456 -50.75634 3.88478
E(xc) -230.20145 -230.93082 -230.83674 0.21175 -0.00936 0.11787
Local -5274.80000 -915.40968 -863.47484 -357.33959 116.22329 -11.18112
n-local 108.56958 106.86037 104.65237 1.33623 0.65391 0.26103
augment -20.32398 -20.08171 -20.94919 0.05987 0.18360 -0.27212
Kinetic 773.98579 790.13652 791.46239 -5.31682 -2.19952 -5.50495
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5795018 -3.3435183 -3.2347984 0.2023776 -0.0335188 -0.0852811
in kB -1.9133422 -2.4800506 -2.3994077 0.1501134 -0.0248626 -0.0632572
external PRESSURE = -2.2642669 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
-----------------------------------------------------------------------------------------------
0.350E+02 0.216E+02 -.155E+02 -.348E+02 -.202E+02 0.156E+02 -.724E-01 -.142E+01 -.189E+00 0.271E-02 0.916E-03 0.439E-02
-.319E+02 -.105E+02 -.257E+02 0.308E+02 0.114E+02 0.245E+02 0.103E+01 -.861E+00 0.126E+01 -.261E-02 -.223E-02 0.340E-02
0.600E+02 0.359E+02 0.599E+02 -.532E+02 -.366E+02 -.530E+02 -.685E+01 0.749E+00 -.686E+01 -.632E-02 -.792E-03 0.923E-02
0.106E+02 -.919E+02 -.994E+02 -.112E+02 0.930E+02 0.102E+03 0.564E+00 -.109E+01 -.218E+01 0.207E-02 -.984E-03 -.263E-03
0.990E+02 -.649E+01 0.234E+02 -.101E+03 0.676E+01 -.235E+02 0.238E+01 -.277E+00 0.747E-01 -.572E-03 0.106E-03 0.159E-03
-.262E+02 0.135E+03 -.129E+02 0.267E+02 -.137E+03 0.131E+02 -.514E+00 0.204E+01 -.203E+00 0.158E-02 -.746E-03 0.356E-03
-.544E+02 0.211E+01 0.120E+03 0.543E+02 -.249E+01 -.122E+03 0.194E-01 0.377E+00 0.208E+01 -.983E-03 -.794E-03 0.168E-02
-.863E+02 -.599E+02 -.366E+02 0.882E+02 0.602E+02 0.370E+02 -.185E+01 -.315E+00 -.396E+00 -.221E-03 0.496E-03 0.758E-03
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.525E+00 0.633E+00 -.234E+01 -.165E-02 -.902E-03 -.876E-03
-.113E+03 -.955E+02 0.782E+02 0.148E+03 0.903E+02 -.651E+02 -.352E+02 0.514E+01 -.131E+02 0.212E-01 -.825E-02 -.937E-02
0.197E+02 -.457E+02 -.141E+02 -.215E+02 0.482E+02 0.145E+02 0.184E+01 -.249E+01 -.386E+00 0.533E-03 -.116E-03 -.202E-03
-.206E+02 -.693E+01 -.456E+02 0.225E+02 0.645E+01 0.481E+02 -.188E+01 0.478E+00 -.251E+01 0.956E-03 -.220E-03 -.515E-03
0.182E+02 -.382E+02 0.417E+01 -.190E+02 0.412E+02 -.422E+01 0.796E+00 -.299E+01 0.444E-01 0.383E-03 0.392E-04 0.311E-04
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.225E+01 0.192E-03 0.110E-03 -.927E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.799E+00 0.128E+01 0.267E+01 0.509E-03 0.259E-05 -.412E-04
-.175E+02 0.263E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.554E+00 0.234E+01 0.548E-03 -.225E-03 0.662E-04
0.208E+02 0.408E+02 0.331E+00 -.231E+02 -.428E+02 -.484E+00 0.234E+01 0.200E+01 0.158E+00 0.446E-03 -.425E-03 0.231E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 0.871E-03 -.328E-03 -.171E-03
0.233E+02 -.358E+02 0.963E+02 -.260E+02 0.378E+02 -.104E+03 0.273E+01 -.205E+01 0.752E+01 0.164E-02 -.644E-03 0.424E-03
-.114E+02 -.335E+02 0.359E+02 0.121E+02 0.360E+02 -.375E+02 -.779E+00 -.250E+01 0.159E+01 -.142E-03 0.123E-03 0.241E-03
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 -.716E-03 -.393E-03 0.464E-03
-.190E+02 -.146E+02 0.281E+02 0.204E+02 0.151E+02 -.307E+02 -.143E+01 -.503E+00 0.261E+01 -.128E-03 -.427E-03 0.385E-03
-.223E+02 0.179E+02 -.281E+02 0.240E+02 -.198E+02 0.299E+02 -.171E+01 0.188E+01 -.175E+01 -.718E-03 0.660E-03 0.626E-03
-.431E+01 -.404E+02 -.222E+02 0.405E+01 0.430E+02 0.237E+02 0.251E+00 -.267E+01 -.145E+01 -.704E-03 0.369E-03 -.503E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.460E+00 -.670E-03 -.612E-03 -.612E-03
-.124E+02 0.367E+01 -.447E+02 0.141E+02 -.341E+01 0.471E+02 -.170E+01 -.258E+00 -.249E+01 -.841E-03 -.796E-04 0.406E-04
0.878E+01 0.443E+02 -.134E+02 -.950E+01 -.473E+02 0.130E+02 0.713E+00 0.296E+01 0.368E+00 -.538E-03 0.735E-04 -.321E-03
0.330E+02 0.699E+02 0.396E+02 -.358E+02 -.760E+02 -.424E+02 0.278E+01 0.608E+01 0.285E+01 -.658E-03 0.608E-03 0.110E-02
0.507E+02 -.479E+02 0.144E+01 -.558E+02 0.530E+02 -.462E+00 0.504E+01 -.513E+01 -.979E+00 -.203E-03 -.435E-03 0.978E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.436E+01 0.154E+02 0.639E-13 -.497E-13 0.338E-13 -.307E+02 0.437E+01 -.154E+02 0.160E-01 -.151E-01 0.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79292 5.86020 6.26552 0.038011 -0.003863 -0.013922
11.68014 5.60887 6.56517 -0.022383 0.002707 0.003294
9.41642 5.08649 4.96758 -0.036102 0.017914 -0.005169
4.81826 7.24172 6.51604 -0.000094 -0.004002 -0.002287
2.06831 5.98718 5.97733 0.000687 -0.000684 0.003941
4.45759 4.23636 6.33569 0.003035 0.006896 0.003598
11.10697 5.38781 4.92883 -0.004017 -0.002517 0.005237
13.22467 6.33237 6.91851 -0.004874 0.008441 0.015205
10.72735 4.98390 7.89392 -0.015155 -0.004042 0.000522
5.90869 7.48536 5.28354 0.040746 -0.000838 -0.014373
3.92923 8.42653 6.69263 0.007217 -0.003625 -0.000068
5.69937 7.00884 7.69163 0.012390 -0.001253 -0.006374
1.69846 7.43227 5.95568 0.008985 0.001423 -0.004881
1.32064 5.28844 7.06100 0.003988 -0.001996 -0.007178
1.69135 5.36160 4.67320 0.009468 -0.000715 -0.009245
5.38669 3.96727 5.19669 0.002479 -0.000808 -0.000120
3.31045 3.28290 6.25515 0.007664 -0.005644 0.004024
5.20069 4.02847 7.61353 0.011106 -0.002228 -0.001231
5.55886 7.72523 4.41002 0.006996 -0.003672 0.012864
11.49090 6.61318 4.16264 -0.005610 -0.002473 0.002907
11.71662 4.18497 4.28339 -0.011067 -0.002306 0.001302
13.93875 6.56795 5.62333 0.001130 -0.008727 0.005889
14.04850 5.42295 7.76579 -0.015590 0.005902 0.020510
13.09826 7.64120 7.63161 -0.011661 0.004910 -0.006455
9.47095 5.75764 8.11907 -0.012411 -0.005169 -0.004174
11.58459 5.12537 9.11420 -0.014808 -0.000559 0.001787
10.38389 3.54211 7.71355 -0.003581 -0.004916 -0.000379
9.02628 4.24118 4.56299 -0.001908 0.018233 -0.005162
8.71071 5.80726 5.09881 0.005361 -0.006391 -0.000060
-----------------------------------------------------------------------------------
total drift: -0.000005 -0.001527 0.016550
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5023228174 eV
energy without entropy= -134.5177884301 energy(sigma->0) = -134.50747802
d Force =-0.2285414E-03[-0.227E-03,-0.230E-03] d Energy =-0.2216778E-03-0.686E-05
d Force = 0.2029299E-01[ 0.203E-01, 0.203E-01] d Ewald = 0.2029303E-01-0.471E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.462E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.8713
eigenvalue spectrum of G is 20.8413 20.1974 13.4704 6.7870 3.6356 2.0470 3.3768 3.3768 3.2755 3.2755
3.0801 1.6314 0.9397 1.0676 1.0676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9797547E-05 (-0.9460687E-02)
number of electron 64.0000014 magnetization
augmentation part 0.4921138 magnetization
free energy = -0.134502333636E+03 energy without entropy= -0.134517669984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.1525530E-03 (-0.1920811E-03)
number of electron 64.0000014 magnetization
augmentation part 0.4921508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8329
0.8329
free energy = -0.134502486189E+03 energy without entropy= -0.134517839155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1603346E-04 (-0.3150403E-05)
number of electron 64.0000014 magnetization
augmentation part 0.4921312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
1.0160 2.0795
free energy = -0.134502470156E+03 energy without entropy= -0.134517863538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.7074623E-06 (-0.7301382E-05)
number of electron 64.0000014 magnetization
augmentation part 0.4921312 magnetization
free energy = -0.134502470863E+03 energy without entropy= -0.134517921151E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3315 2 -71.9470 3 -72.2272 4 -93.2253 5 -92.8980
6 -93.0050 7 -92.7684 8 -92.6915 9 -92.6266 10 -80.0687
11 -40.0992 12 -40.0462 13 -40.1505 14 -40.0006 15 -40.0169
16 -40.1256 17 -40.2595 18 -40.1541 19 -44.4165 20 -39.6833
21 -39.7075 22 -39.9895 23 -39.8319 24 -39.8225 25 -39.7389
26 -39.7997 27 -39.7881 28 -42.9390 29 -42.8442
E-fermi : -5.0885 XC(G=0): -1.8751 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4415 2.00000
2 -20.4004 2.00000
3 -20.0984 2.00000
4 -19.6235 2.00000
5 -13.4884 2.00000
6 -12.9861 2.00000
7 -12.7989 2.00000
8 -12.6890 2.00000
9 -12.1400 2.00000
10 -11.4152 2.00000
11 -11.2444 2.00000
12 -10.7037 2.00000
13 -9.4029 2.00000
14 -9.2723 2.00000
15 -9.0512 2.00000
16 -8.8922 2.00000
17 -8.6647 2.00000
18 -8.4482 2.00000
19 -8.1437 2.00000
20 -8.0434 2.00000
21 -7.7959 2.00000
22 -7.6399 2.00000
23 -7.4106 2.00000
24 -7.3149 2.00000
25 -7.2700 2.00000
26 -7.2135 2.00000
27 -7.1388 2.00000
28 -6.9670 2.00000
29 -6.7980 2.00000
30 -5.7736 2.00001
31 -5.5017 2.01283
32 -5.2515 1.98754
33 -0.5671 -0.00000
34 -0.2932 -0.00000
35 -0.0444 -0.00000
36 0.0433 -0.00000
37 0.1374 -0.00000
38 0.4391 0.00000
39 0.5117 0.00000
40 0.6583 0.00000
41 0.7179 0.00000
42 0.8026 0.00000
43 0.8673 0.00000
44 0.9450 0.00000
45 1.0571 0.00000
46 1.1425 0.00000
47 1.2024 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4413 2.00000
2 -20.4004 2.00000
3 -20.0984 2.00000
4 -19.6235 2.00000
5 -13.4884 2.00000
6 -12.9861 2.00000
7 -12.7989 2.00000
8 -12.6890 2.00000
9 -12.1399 2.00000
10 -11.4149 2.00000
11 -11.2442 2.00000
12 -10.7035 2.00000
13 -9.4028 2.00000
14 -9.2722 2.00000
15 -9.0512 2.00000
16 -8.8921 2.00000
17 -8.6646 2.00000
18 -8.4481 2.00000
19 -8.1436 2.00000
20 -8.0434 2.00000
21 -7.7960 2.00000
22 -7.6399 2.00000
23 -7.4104 2.00000
24 -7.3148 2.00000
25 -7.2700 2.00000
26 -7.2134 2.00000
27 -7.1386 2.00000
28 -6.9668 2.00000
29 -6.7980 2.00000
30 -5.7735 2.00001
31 -5.5014 2.01290
32 -5.2513 1.98715
33 -0.5713 -0.00000
34 -0.2118 -0.00000
35 -0.0389 -0.00000
36 0.0783 -0.00000
37 0.1267 -0.00000
38 0.4516 0.00000
39 0.4901 0.00000
40 0.6609 0.00000
41 0.7419 0.00000
42 0.7955 0.00000
43 0.8941 0.00000
44 0.9362 0.00000
45 0.9684 0.00000
46 1.0199 0.00000
47 1.1244 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4414 2.00000
2 -20.4003 2.00000
3 -20.0984 2.00000
4 -19.6235 2.00000
5 -13.4883 2.00000
6 -12.9861 2.00000
7 -12.7988 2.00000
8 -12.6890 2.00000
9 -12.1399 2.00000
10 -11.4150 2.00000
11 -11.2442 2.00000
12 -10.7036 2.00000
13 -9.4028 2.00000
14 -9.2723 2.00000
15 -9.0512 2.00000
16 -8.8921 2.00000
17 -8.6646 2.00000
18 -8.4481 2.00000
19 -8.1436 2.00000
20 -8.0434 2.00000
21 -7.7958 2.00000
22 -7.6399 2.00000
23 -7.4105 2.00000
24 -7.3149 2.00000
25 -7.2701 2.00000
26 -7.2136 2.00000
27 -7.1388 2.00000
28 -6.9670 2.00000
29 -6.7979 2.00000
30 -5.7732 2.00001
31 -5.5012 2.01295
32 -5.2513 1.98700
33 -0.5741 -0.00000
34 -0.2746 -0.00000
35 0.0041 -0.00000
36 0.0927 -0.00000
37 0.1610 -0.00000
38 0.3741 0.00000
39 0.5398 0.00000
40 0.5981 0.00000
41 0.6932 0.00000
42 0.7544 0.00000
43 0.8841 0.00000
44 0.9784 0.00000
45 1.0329 0.00000
46 1.1479 0.00000
47 1.1781 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4413 2.00000
2 -20.4003 2.00000
3 -20.0983 2.00000
4 -19.6235 2.00000
5 -13.4883 2.00000
6 -12.9860 2.00000
7 -12.7987 2.00000
8 -12.6890 2.00000
9 -12.1399 2.00000
10 -11.4148 2.00000
11 -11.2441 2.00000
12 -10.7034 2.00000
13 -9.4027 2.00000
14 -9.2721 2.00000
15 -9.0511 2.00000
16 -8.8920 2.00000
17 -8.6645 2.00000
18 -8.4481 2.00000
19 -8.1434 2.00000
20 -8.0433 2.00000
21 -7.7960 2.00000
22 -7.6399 2.00000
23 -7.4104 2.00000
24 -7.3148 2.00000
25 -7.2700 2.00000
26 -7.2135 2.00000
27 -7.1387 2.00000
28 -6.9669 2.00000
29 -6.7979 2.00000
30 -5.7732 2.00001
31 -5.5011 2.01298
32 -5.2511 1.98659
33 -0.5775 -0.00000
34 -0.2058 -0.00000
35 0.0008 -0.00000
36 0.1018 -0.00000
37 0.2206 -0.00000
38 0.4219 0.00000
39 0.5021 0.00000
40 0.6131 0.00000
41 0.6729 0.00000
42 0.8357 0.00000
43 0.8511 0.00000
44 0.9404 0.00000
45 1.0081 0.00000
46 1.0225 0.00000
47 1.0760 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.526 -3.446 -0.021 0.010 0.008 0.004 -0.005 -0.003
-3.446 1.655 0.030 -0.004 -0.004 -0.004 0.003 0.002
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.010 -0.004 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.97252 -224.73148 -237.42314 229.62995 -64.01048 12.54555
Hartree 2490.22359 485.28508 447.55988 131.41881 -50.62304 3.91678
E(xc) -230.20375 -230.93408 -230.84206 0.21222 -0.00920 0.11757
Local -5275.25183 -915.30971 -863.22478 -357.12260 115.96265 -11.19044
n-local 108.54249 106.85745 104.65273 1.32627 0.64593 0.25674
augment -20.32461 -20.08378 -20.94911 0.06027 0.18382 -0.27065
Kinetic 773.96755 790.11620 791.53126 -5.32974 -2.18195 -5.47109
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6047470 -3.3310299 -3.2259330 0.1951837 -0.0322864 -0.0955412
in kB -1.9320679 -2.4707873 -2.3928318 0.1447773 -0.0239484 -0.0708676
external PRESSURE = -2.2652290 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
-----------------------------------------------------------------------------------------------
0.350E+02 0.216E+02 -.151E+02 -.349E+02 -.202E+02 0.152E+02 -.948E-01 -.144E+01 -.111E+00 0.375E-02 0.124E-02 -.483E-02
-.319E+02 -.106E+02 -.257E+02 0.308E+02 0.115E+02 0.245E+02 0.104E+01 -.878E+00 0.127E+01 -.305E-02 0.121E-02 0.254E-02
0.599E+02 0.357E+02 0.602E+02 -.530E+02 -.364E+02 -.535E+02 -.687E+01 0.672E+00 -.666E+01 -.120E-02 0.128E-02 -.704E-03
0.107E+02 -.919E+02 -.995E+02 -.113E+02 0.930E+02 0.102E+03 0.559E+00 -.109E+01 -.217E+01 0.510E-02 -.155E-03 -.303E-02
0.990E+02 -.649E+01 0.233E+02 -.101E+03 0.677E+01 -.234E+02 0.238E+01 -.280E+00 0.804E-01 -.113E-02 0.161E-03 -.359E-03
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.519E+00 0.204E+01 -.207E+00 0.902E-03 -.545E-04 -.315E-03
-.544E+02 0.214E+01 0.120E+03 0.544E+02 -.251E+01 -.122E+03 0.197E-01 0.371E+00 0.209E+01 -.100E-02 0.135E-03 0.168E-03
-.863E+02 -.598E+02 -.366E+02 0.882E+02 0.601E+02 0.370E+02 -.187E+01 -.326E+00 -.407E+00 0.230E-02 0.126E-02 0.155E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.518E+00 0.628E+00 -.233E+01 -.640E-03 -.535E-03 0.112E-02
-.113E+03 -.955E+02 0.781E+02 0.148E+03 0.903E+02 -.649E+02 -.352E+02 0.515E+01 -.132E+02 0.138E-01 -.635E-02 0.159E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.385E+00 0.128E-03 -.912E-04 0.489E-04
-.205E+02 -.692E+01 -.456E+02 0.224E+02 0.643E+01 0.481E+02 -.188E+01 0.479E+00 -.251E+01 0.499E-03 0.721E-04 -.936E-03
0.182E+02 -.382E+02 0.417E+01 -.190E+02 0.412E+02 -.422E+01 0.797E+00 -.299E+01 0.449E-01 -.234E-03 -.143E-04 0.497E-05
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.225E+01 -.510E-03 0.189E-04 0.649E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.800E+00 0.128E+01 0.267E+01 0.215E-04 0.447E-04 0.879E-04
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.556E+00 0.234E+01 -.224E-04 0.292E-03 0.248E-03
0.208E+02 0.408E+02 0.322E+00 -.231E+02 -.428E+02 -.475E+00 0.234E+01 0.200E+01 0.158E+00 0.118E-03 -.160E-03 -.398E-04
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 0.272E-03 -.783E-04 -.161E-03
0.233E+02 -.358E+02 0.963E+02 -.260E+02 0.378E+02 -.104E+03 0.273E+01 -.205E+01 0.752E+01 0.168E-02 -.923E-03 0.323E-02
-.114E+02 -.335E+02 0.359E+02 0.121E+02 0.360E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.696E-04 0.164E-03 0.164E-03
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 0.941E-04 -.168E-03 0.415E-04
-.190E+02 -.146E+02 0.281E+02 0.204E+02 0.151E+02 -.307E+02 -.143E+01 -.504E+00 0.261E+01 0.411E-03 0.156E-03 0.253E-03
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.198E+02 0.299E+02 -.171E+01 0.188E+01 -.175E+01 0.267E-03 0.251E-03 0.238E-03
-.432E+01 -.404E+02 -.223E+02 0.405E+01 0.430E+02 0.237E+02 0.251E+00 -.267E+01 -.145E+01 0.161E-03 0.113E-03 0.566E-04
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.462E+00 0.710E-04 -.860E-04 -.122E-03
-.124E+02 0.368E+01 -.447E+02 0.141E+02 -.342E+01 0.471E+02 -.170E+01 -.258E+00 -.249E+01 0.402E-04 0.430E-04 -.137E-03
0.878E+01 0.443E+02 -.134E+02 -.950E+01 -.473E+02 0.130E+02 0.713E+00 0.296E+01 0.367E+00 -.463E-04 -.143E-04 0.114E-03
0.331E+02 0.701E+02 0.394E+02 -.359E+02 -.762E+02 -.422E+02 0.279E+01 0.610E+01 0.283E+01 -.110E-04 0.432E-03 0.449E-03
0.507E+02 -.479E+02 0.131E+01 -.558E+02 0.530E+02 -.310E+00 0.505E+01 -.512E+01 -.995E+00 0.596E-04 -.267E-03 0.190E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.428E+01 0.151E+02 -.128E-12 0.924E-13 0.580E-13 -.308E+02 0.428E+01 -.151E+02 0.219E-01 -.203E-02 0.159E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79372 5.86076 6.26353 0.026021 -0.010031 -0.003895
11.67926 5.60926 6.56525 -0.002917 0.008874 0.004769
9.41603 5.08746 4.96519 -0.021958 0.026326 0.011166
4.81904 7.24174 6.51610 -0.000222 -0.004480 -0.001591
2.06853 5.98731 5.97691 0.006111 -0.000793 0.003206
4.45725 4.23651 6.33544 -0.000435 0.008317 -0.003343
11.10656 5.38815 4.92882 -0.000989 -0.005545 0.001393
13.22471 6.33245 6.91889 -0.020660 -0.000907 0.004274
10.72708 4.98395 7.89390 -0.014594 -0.003906 0.006129
5.91078 7.48476 5.28486 0.031541 0.005011 -0.027418
3.93014 8.42661 6.69194 0.006371 -0.001366 0.000446
5.69906 7.00848 7.69234 0.012514 -0.001549 -0.004004
1.69835 7.43232 5.95516 0.009414 0.001361 -0.003860
1.32163 5.28825 7.06107 0.005538 -0.000527 -0.007868
1.69095 5.36160 4.67296 0.010090 -0.000628 -0.007872
5.38645 3.96640 5.19685 0.004181 -0.001933 -0.000498
3.30965 3.28354 6.25507 0.008367 -0.005027 0.004270
5.19975 4.02885 7.61357 0.012481 -0.002029 0.000540
5.56091 7.72459 4.41137 0.008129 -0.002856 0.008673
11.49057 6.61327 4.16253 -0.003877 -0.000634 0.003124
11.71663 4.18518 4.28363 -0.012124 -0.000538 0.002836
13.93804 6.56831 5.62322 0.001821 -0.009032 0.008487
14.04783 5.42193 7.76537 -0.012597 0.005413 0.021961
13.09852 7.64079 7.63233 -0.011219 0.008292 -0.004016
9.47079 5.75766 8.11985 -0.012833 -0.005576 -0.004925
11.58461 5.12516 9.11407 -0.014858 -0.000826 0.001427
10.38362 3.54215 7.71362 -0.003817 -0.005258 -0.001315
9.02592 4.24091 4.56454 -0.009482 0.000631 -0.012697
8.71015 5.80729 5.09869 0.000001 -0.000783 0.000604
-----------------------------------------------------------------------------------
total drift: -0.013744 -0.002978 0.015189
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5024708630 eV
energy without entropy= -134.5179211515 energy(sigma->0) = -134.50762096
d Force = 0.1093181E-03[ 0.419E-04, 0.177E-03] d Energy = 0.1480457E-03-0.387E-04
d Force =-0.7290810E-01[-0.713E-01,-0.745E-01] d Ewald =-0.7290878E-01 0.678E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.379E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.8034
eigenvalue spectrum of G is 20.9338 12.7584 8.6876 4.4240 3.2205 3.3999 3.3999 3.8606 3.0306 3.0306
0.3709 1.9975 0.7661 1.0850 1.0850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.7085150E-03 (-0.1077342E-01)
number of electron 64.0000012 magnetization
augmentation part 0.4916025 magnetization
free energy = -0.134503178671E+03 energy without entropy= -0.134518666210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.1126466E-03 (-0.1734579E-03)
number of electron 64.0000012 magnetization
augmentation part 0.4919484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
1.0652
free energy = -0.134503291317E+03 energy without entropy= -0.134518702891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.2020471E-04 (-0.4587691E-05)
number of electron 64.0000012 magnetization
augmentation part 0.4920173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
1.0276 2.2776
free energy = -0.134503271113E+03 energy without entropy= -0.134518682506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.3008173E-05 (-0.4823540E-05)
number of electron 64.0000012 magnetization
augmentation part 0.4920173 magnetization
free energy = -0.134503268104E+03 energy without entropy= -0.134518730718E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3322 2 -71.9459 3 -72.2279 4 -93.2269 5 -92.8980
6 -93.0049 7 -92.7688 8 -92.6906 9 -92.6273 10 -80.0718
11 -40.0991 12 -40.0475 13 -40.1504 14 -40.0015 15 -40.0159
16 -40.1251 17 -40.2598 18 -40.1528 19 -44.4168 20 -39.6831
21 -39.7083 22 -39.9892 23 -39.8303 24 -39.8198 25 -39.7398
26 -39.7998 27 -39.7886 28 -42.9351 29 -42.8430
E-fermi : -5.0893 XC(G=0): -1.8751 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4427 2.00000
2 -20.4003 2.00000
3 -20.0989 2.00000
4 -19.6230 2.00000
5 -13.4904 2.00000
6 -12.9865 2.00000
7 -12.7986 2.00000
8 -12.6886 2.00000
9 -12.1405 2.00000
10 -11.4139 2.00000
11 -11.2418 2.00000
12 -10.7043 2.00000
13 -9.4017 2.00000
14 -9.2723 2.00000
15 -9.0518 2.00000
16 -8.8926 2.00000
17 -8.6647 2.00000
18 -8.4476 2.00000
19 -8.1441 2.00000
20 -8.0437 2.00000
21 -7.7961 2.00000
22 -7.6388 2.00000
23 -7.4107 2.00000
24 -7.3148 2.00000
25 -7.2705 2.00000
26 -7.2129 2.00000
27 -7.1398 2.00000
28 -6.9672 2.00000
29 -6.7986 2.00000
30 -5.7742 2.00001
31 -5.5023 2.01288
32 -5.2522 1.98749
33 -0.5675 -0.00000
34 -0.2945 -0.00000
35 -0.0456 -0.00000
36 0.0451 -0.00000
37 0.1372 -0.00000
38 0.4384 0.00000
39 0.5114 0.00000
40 0.6568 0.00000
41 0.7161 0.00000
42 0.8030 0.00000
43 0.8671 0.00000
44 0.9409 0.00000
45 1.0571 0.00000
46 1.1433 0.00000
47 1.2009 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4426 2.00000
2 -20.4003 2.00000
3 -20.0989 2.00000
4 -19.6230 2.00000
5 -13.4903 2.00000
6 -12.9865 2.00000
7 -12.7985 2.00000
8 -12.6886 2.00000
9 -12.1404 2.00000
10 -11.4136 2.00000
11 -11.2417 2.00000
12 -10.7042 2.00000
13 -9.4016 2.00000
14 -9.2722 2.00000
15 -9.0518 2.00000
16 -8.8925 2.00000
17 -8.6646 2.00000
18 -8.4475 2.00000
19 -8.1439 2.00000
20 -8.0437 2.00000
21 -7.7962 2.00000
22 -7.6388 2.00000
23 -7.4105 2.00000
24 -7.3147 2.00000
25 -7.2705 2.00000
26 -7.2127 2.00000
27 -7.1396 2.00000
28 -6.9670 2.00000
29 -6.7987 2.00000
30 -5.7740 2.00001
31 -5.5020 2.01295
32 -5.2521 1.98710
33 -0.5716 -0.00000
34 -0.2131 -0.00000
35 -0.0405 -0.00000
36 0.0780 -0.00000
37 0.1279 -0.00000
38 0.4504 0.00000
39 0.4893 0.00000
40 0.6602 0.00000
41 0.7405 0.00000
42 0.7995 0.00000
43 0.8933 0.00000
44 0.9375 0.00000
45 0.9687 0.00000
46 1.0195 0.00000
47 1.1213 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4426 2.00000
2 -20.4003 2.00000
3 -20.0989 2.00000
4 -19.6230 2.00000
5 -13.4903 2.00000
6 -12.9865 2.00000
7 -12.7985 2.00000
8 -12.6886 2.00000
9 -12.1404 2.00000
10 -11.4138 2.00000
11 -11.2417 2.00000
12 -10.7042 2.00000
13 -9.4016 2.00000
14 -9.2722 2.00000
15 -9.0517 2.00000
16 -8.8925 2.00000
17 -8.6646 2.00000
18 -8.4475 2.00000
19 -8.1440 2.00000
20 -8.0436 2.00000
21 -7.7960 2.00000
22 -7.6388 2.00000
23 -7.4106 2.00000
24 -7.3148 2.00000
25 -7.2706 2.00000
26 -7.2129 2.00000
27 -7.1397 2.00000
28 -6.9671 2.00000
29 -6.7985 2.00000
30 -5.7738 2.00001
31 -5.5018 2.01300
32 -5.2520 1.98695
33 -0.5746 -0.00000
34 -0.2751 -0.00000
35 0.0035 -0.00000
36 0.0928 -0.00000
37 0.1615 -0.00000
38 0.3680 0.00000
39 0.5412 0.00000
40 0.5992 0.00000
41 0.6929 0.00000
42 0.7538 0.00000
43 0.8833 0.00000
44 0.9823 0.00000
45 1.0311 0.00000
46 1.1484 0.00000
47 1.1755 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4425 2.00000
2 -20.4003 2.00000
3 -20.0989 2.00000
4 -19.6230 2.00000
5 -13.4902 2.00000
6 -12.9865 2.00000
7 -12.7984 2.00000
8 -12.6886 2.00000
9 -12.1404 2.00000
10 -11.4135 2.00000
11 -11.2416 2.00000
12 -10.7040 2.00000
13 -9.4015 2.00000
14 -9.2721 2.00000
15 -9.0517 2.00000
16 -8.8924 2.00000
17 -8.6645 2.00000
18 -8.4475 2.00000
19 -8.1438 2.00000
20 -8.0436 2.00000
21 -7.7962 2.00000
22 -7.6388 2.00000
23 -7.4104 2.00000
24 -7.3146 2.00000
25 -7.2705 2.00000
26 -7.2129 2.00000
27 -7.1396 2.00000
28 -6.9671 2.00000
29 -6.7986 2.00000
30 -5.7738 2.00001
31 -5.5016 2.01302
32 -5.2518 1.98654
33 -0.5779 -0.00000
34 -0.2066 -0.00000
35 0.0003 -0.00000
36 0.1019 -0.00000
37 0.2213 -0.00000
38 0.4156 0.00000
39 0.5016 0.00000
40 0.6143 0.00000
41 0.6733 0.00000
42 0.8306 0.00000
43 0.8520 0.00000
44 0.9433 0.00000
45 1.0087 0.00000
46 1.0212 0.00000
47 1.0772 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.526 -3.445 -0.020 0.007 0.008 0.004 -0.004 -0.003
-3.445 1.655 0.029 -0.002 -0.003 -0.004 0.002 0.002
-0.020 0.029 2.362 0.013 0.024 -0.434 -0.008 -0.006
0.007 -0.002 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.008 -0.003 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.46988 -224.62695 -236.96204 229.27240 -64.15592 12.82633
Hartree 2489.88554 485.51755 447.74963 131.17598 -50.81630 4.02943
E(xc) -230.20234 -230.93138 -230.83672 0.21180 -0.00909 0.11840
Local -5274.43847 -915.69259 -863.79942 -356.54785 116.32253 -11.53382
n-local 108.54720 106.85563 104.64801 1.33040 0.65882 0.25925
augment -20.32386 -20.08114 -20.94919 0.06049 0.18288 -0.27176
Kinetic 773.97407 790.14667 791.45776 -5.30737 -2.21936 -5.51713
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6186870 -3.3429122 -3.2226788 0.1958647 -0.0364414 -0.0892966
in kB -1.9424078 -2.4796010 -2.3904181 0.1452824 -0.0270304 -0.0662356
external PRESSURE = -2.2708090 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
-----------------------------------------------------------------------------------------------
0.351E+02 0.216E+02 -.153E+02 -.350E+02 -.202E+02 0.155E+02 -.884E-01 -.142E+01 -.155E+00 0.586E-02 -.415E-02 0.289E-02
-.320E+02 -.106E+02 -.257E+02 0.310E+02 0.115E+02 0.245E+02 0.103E+01 -.877E+00 0.126E+01 -.398E-02 0.291E-02 0.199E-02
0.599E+02 0.358E+02 0.599E+02 -.531E+02 -.366E+02 -.531E+02 -.685E+01 0.741E+00 -.685E+01 -.437E-02 0.424E-02 0.919E-02
0.107E+02 -.919E+02 -.995E+02 -.113E+02 0.930E+02 0.102E+03 0.556E+00 -.109E+01 -.218E+01 0.239E-02 -.473E-03 -.108E-02
0.991E+02 -.649E+01 0.233E+02 -.101E+03 0.677E+01 -.234E+02 0.238E+01 -.280E+00 0.809E-01 -.798E-03 -.102E-03 -.597E-03
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.516E+00 0.204E+01 -.201E+00 0.152E-02 0.655E-03 0.540E-04
-.545E+02 0.214E+01 0.120E+03 0.545E+02 -.252E+01 -.122E+03 0.191E-01 0.375E+00 0.209E+01 -.630E-03 0.138E-02 0.839E-03
-.864E+02 -.598E+02 -.366E+02 0.883E+02 0.602E+02 0.370E+02 -.185E+01 -.326E+00 -.400E+00 -.116E-02 0.786E-03 0.720E-03
0.443E+02 0.493E+02 -.123E+03 -.449E+02 -.500E+02 0.125E+03 0.523E+00 0.632E+00 -.235E+01 -.567E-03 0.963E-03 -.111E-02
-.113E+03 -.955E+02 0.782E+02 0.148E+03 0.904E+02 -.651E+02 -.352E+02 0.514E+01 -.131E+02 0.468E-02 0.189E-02 -.141E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.184E+01 -.249E+01 -.386E+00 0.858E-04 0.280E-03 -.839E-04
-.206E+02 -.693E+01 -.456E+02 0.225E+02 0.645E+01 0.481E+02 -.188E+01 0.479E+00 -.251E+01 0.205E-03 -.242E-03 0.134E-03
0.183E+02 -.382E+02 0.417E+01 -.191E+02 0.412E+02 -.421E+01 0.796E+00 -.299E+01 0.445E-01 -.117E-03 0.199E-04 -.148E-03
0.185E+02 0.180E+02 -.267E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.225E+01 0.959E-04 -.221E-04 0.517E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.798E+00 0.127E+01 0.267E+01 -.652E-05 0.455E-04 -.487E-04
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.556E+00 0.234E+01 0.180E-03 0.160E-03 0.170E-03
0.208E+02 0.408E+02 0.307E+00 -.231E+02 -.428E+02 -.459E+00 0.234E+01 0.200E+01 0.157E+00 0.124E-03 -.541E-04 -.517E-04
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 0.130E-03 0.183E-03 -.143E-03
0.233E+02 -.358E+02 0.963E+02 -.260E+02 0.378E+02 -.104E+03 0.273E+01 -.205E+01 0.753E+01 0.128E-02 -.537E-03 0.156E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.781E+00 -.250E+01 0.160E+01 -.211E-03 0.203E-03 0.994E-04
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.382E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 0.157E-03 0.328E-04 -.141E-03
-.191E+02 -.146E+02 0.281E+02 0.205E+02 0.150E+02 -.307E+02 -.144E+01 -.499E+00 0.261E+01 -.261E-03 0.358E-03 -.674E-04
-.223E+02 0.179E+02 -.282E+02 0.240E+02 -.198E+02 0.299E+02 -.171E+01 0.188E+01 -.175E+01 -.106E-03 0.502E-04 -.831E-05
-.431E+01 -.404E+02 -.222E+02 0.405E+01 0.431E+02 0.236E+02 0.253E+00 -.267E+01 -.145E+01 -.147E-03 -.208E-03 0.148E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.259E+01 -.158E+01 -.460E+00 -.385E-04 0.142E-03 -.196E-03
-.124E+02 0.366E+01 -.447E+02 0.140E+02 -.341E+01 0.472E+02 -.170E+01 -.260E+00 -.249E+01 0.719E-04 0.119E-03 -.557E-04
0.874E+01 0.443E+02 -.134E+02 -.946E+01 -.473E+02 0.130E+02 0.710E+00 0.296E+01 0.369E+00 -.207E-03 0.148E-03 0.250E-04
0.330E+02 0.699E+02 0.396E+02 -.358E+02 -.760E+02 -.425E+02 0.278E+01 0.608E+01 0.286E+01 -.412E-03 0.300E-03 0.565E-03
0.507E+02 -.479E+02 0.141E+01 -.557E+02 0.530E+02 -.426E+00 0.504E+01 -.513E+01 -.984E+00 0.242E-03 -.213E-03 0.484E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.435E+01 0.153E+02 -.213E-13 0.568E-13 0.121E-12 -.307E+02 0.433E+01 -.153E+02 0.401E-02 0.887E-02 0.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79518 5.86002 6.26428 0.029250 -0.000190 -0.011448
11.67829 5.60938 6.56574 -0.017652 0.002302 0.003877
9.41471 5.08788 4.96725 -0.029356 0.014054 -0.007729
4.82052 7.24146 6.51557 -0.001839 -0.004352 -0.005507
2.07027 5.98712 5.97675 0.004469 0.000436 0.000181
4.45921 4.23604 6.33545 0.005765 0.004826 0.001638
11.10537 5.38818 4.92932 -0.007042 -0.003625 0.002449
13.22299 6.33279 6.92006 -0.009809 0.003138 0.012832
10.72503 4.98351 7.89383 -0.010842 -0.003022 -0.000967
5.91101 7.48498 5.28320 0.043142 -0.002582 -0.004701
3.93150 8.42628 6.69203 0.007139 -0.003419 0.000756
5.70162 7.00847 7.69094 0.013367 -0.001773 -0.003337
1.70064 7.43232 5.95511 0.008942 0.000648 -0.004041
1.32218 5.28819 7.06000 0.004072 -0.001795 -0.005427
1.69350 5.36174 4.67226 0.009511 0.000368 -0.006186
5.38791 3.96583 5.19650 0.003495 -0.000741 -0.001230
3.31187 3.28272 6.25561 0.007812 -0.004740 0.004897
5.20282 4.02857 7.61313 0.010158 -0.001771 -0.001177
5.56119 7.72488 4.40987 0.004718 -0.001727 0.005754
11.48998 6.61295 4.16259 -0.003768 -0.001189 0.003675
11.71421 4.18474 4.28412 -0.010835 -0.001955 0.002500
13.93875 6.56614 5.62535 0.001144 -0.008356 0.007014
14.04523 5.42406 7.76976 -0.014846 0.006958 0.019813
13.09572 7.64257 7.63100 -0.010425 0.006604 -0.005318
9.46817 5.75636 8.11891 -0.013457 -0.004835 -0.004536
11.58198 5.12557 9.11430 -0.015999 -0.001457 0.002122
10.38285 3.54148 7.71308 -0.004077 -0.004960 -0.000361
9.02465 4.24297 4.56205 -0.003876 0.013653 -0.006340
8.70918 5.80843 5.09900 0.000843 -0.000496 0.000796
-----------------------------------------------------------------------------------
total drift: -0.005286 -0.004795 0.009293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5032681043 eV
energy without entropy= -134.5187307183 energy(sigma->0) = -134.50842231
d Force = 0.7792376E-03[ 0.741E-03, 0.817E-03] d Energy = 0.7972413E-03-0.180E-04
d Force =-0.6298598E-01[-0.617E-01,-0.643E-01] d Ewald =-0.6298546E-01-0.516E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.368E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.0350
eigenvalue spectrum of G is 26.2626 19.6929 13.9611 5.7733 2.8312 1.6954 3.2568 3.2568 3.4707 3.4707
1.7256 1.7256 1.2752 1.2752 0.8522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4052541E-04 (-0.2059820E-03)
number of electron 64.0000012 magnetization
augmentation part 0.4918987 magnetization
free energy = -0.134503311638E+03 energy without entropy= -0.134518760882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3321432E-05 (-0.4240647E-05)
number of electron 64.0000012 magnetization
augmentation part 0.4918987 magnetization
free energy = -0.134503314959E+03 energy without entropy= -0.134518757919E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3318 2 -71.9458 3 -72.2291 4 -93.2265 5 -92.8980
6 -93.0050 7 -92.7687 8 -92.6907 9 -92.6273 10 -80.0749
11 -40.0987 12 -40.0465 13 -40.1503 14 -40.0008 15 -40.0165
16 -40.1258 17 -40.2590 18 -40.1529 19 -44.4189 20 -39.6830
21 -39.7084 22 -39.9880 23 -39.8312 24 -39.8201 25 -39.7401
26 -39.7988 27 -39.7889 28 -42.9348 29 -42.8445
E-fermi : -5.0894 XC(G=0): -1.8762 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4449 2.00000
2 -20.4010 2.00000
3 -20.0989 2.00000
4 -19.6231 2.00000
5 -13.4913 2.00000
6 -12.9867 2.00000
7 -12.7986 2.00000
8 -12.6885 2.00000
9 -12.1409 2.00000
10 -11.4148 2.00000
11 -11.2419 2.00000
12 -10.7044 2.00000
13 -9.4018 2.00000
14 -9.2724 2.00000
15 -9.0520 2.00000
16 -8.8926 2.00000
17 -8.6651 2.00000
18 -8.4476 2.00000
19 -8.1443 2.00000
20 -8.0438 2.00000
21 -7.7962 2.00000
22 -7.6388 2.00000
23 -7.4108 2.00000
24 -7.3148 2.00000
25 -7.2707 2.00000
26 -7.2127 2.00000
27 -7.1400 2.00000
28 -6.9670 2.00000
29 -6.7991 2.00000
30 -5.7743 2.00001
31 -5.5028 2.01280
32 -5.2524 1.98757
33 -0.5677 -0.00000
34 -0.2945 -0.00000
35 -0.0459 -0.00000
36 0.0450 -0.00000
37 0.1368 -0.00000
38 0.4382 0.00000
39 0.5111 0.00000
40 0.6565 0.00000
41 0.7158 0.00000
42 0.8030 0.00000
43 0.8668 0.00000
44 0.9410 0.00000
45 1.0569 0.00000
46 1.1435 0.00000
47 1.2006 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4448 2.00000
2 -20.4009 2.00000
3 -20.0989 2.00000
4 -19.6231 2.00000
5 -13.4913 2.00000
6 -12.9867 2.00000
7 -12.7986 2.00000
8 -12.6884 2.00000
9 -12.1408 2.00000
10 -11.4145 2.00000
11 -11.2418 2.00000
12 -10.7043 2.00000
13 -9.4017 2.00000
14 -9.2722 2.00000
15 -9.0519 2.00000
16 -8.8925 2.00000
17 -8.6649 2.00000
18 -8.4475 2.00000
19 -8.1442 2.00000
20 -8.0438 2.00000
21 -7.7963 2.00000
22 -7.6389 2.00000
23 -7.4106 2.00000
24 -7.3147 2.00000
25 -7.2706 2.00000
26 -7.2125 2.00000
27 -7.1398 2.00000
28 -6.9668 2.00000
29 -6.7991 2.00000
30 -5.7742 2.00001
31 -5.5025 2.01287
32 -5.2522 1.98718
33 -0.5718 -0.00000
34 -0.2132 -0.00000
35 -0.0407 -0.00000
36 0.0779 -0.00000
37 0.1277 -0.00000
38 0.4502 0.00000
39 0.4892 0.00000
40 0.6599 0.00000
41 0.7401 0.00000
42 0.7991 0.00000
43 0.8930 0.00000
44 0.9374 0.00000
45 0.9688 0.00000
46 1.0196 0.00000
47 1.1207 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4449 2.00000
2 -20.4009 2.00000
3 -20.0989 2.00000
4 -19.6231 2.00000
5 -13.4912 2.00000
6 -12.9867 2.00000
7 -12.7985 2.00000
8 -12.6884 2.00000
9 -12.1408 2.00000
10 -11.4146 2.00000
11 -11.2418 2.00000
12 -10.7043 2.00000
13 -9.4017 2.00000
14 -9.2723 2.00000
15 -9.0519 2.00000
16 -8.8924 2.00000
17 -8.6650 2.00000
18 -8.4476 2.00000
19 -8.1443 2.00000
20 -8.0437 2.00000
21 -7.7961 2.00000
22 -7.6389 2.00000
23 -7.4107 2.00000
24 -7.3148 2.00000
25 -7.2707 2.00000
26 -7.2127 2.00000
27 -7.1399 2.00000
28 -6.9670 2.00000
29 -6.7990 2.00000
30 -5.7739 2.00001
31 -5.5022 2.01292
32 -5.2522 1.98703
33 -0.5749 -0.00000
34 -0.2751 -0.00000
35 0.0034 -0.00000
36 0.0928 -0.00000
37 0.1612 -0.00000
38 0.3675 0.00000
39 0.5407 0.00000
40 0.5992 0.00000
41 0.6927 0.00000
42 0.7537 0.00000
43 0.8828 0.00000
44 0.9817 0.00000
45 1.0309 0.00000
46 1.1487 0.00000
47 1.1749 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4447 2.00000
2 -20.4009 2.00000
3 -20.0989 2.00000
4 -19.6230 2.00000
5 -13.4912 2.00000
6 -12.9866 2.00000
7 -12.7985 2.00000
8 -12.6884 2.00000
9 -12.1408 2.00000
10 -11.4144 2.00000
11 -11.2417 2.00000
12 -10.7041 2.00000
13 -9.4016 2.00000
14 -9.2722 2.00000
15 -9.0518 2.00000
16 -8.8924 2.00000
17 -8.6649 2.00000
18 -8.4475 2.00000
19 -8.1441 2.00000
20 -8.0437 2.00000
21 -7.7963 2.00000
22 -7.6389 2.00000
23 -7.4105 2.00000
24 -7.3147 2.00000
25 -7.2706 2.00000
26 -7.2127 2.00000
27 -7.1398 2.00000
28 -6.9669 2.00000
29 -6.7990 2.00000
30 -5.7739 2.00001
31 -5.5021 2.01295
32 -5.2520 1.98662
33 -0.5781 -0.00000
34 -0.2067 -0.00000
35 0.0001 -0.00000
36 0.1018 -0.00000
37 0.2213 -0.00000
38 0.4150 0.00000
39 0.5017 0.00000
40 0.6137 0.00000
41 0.6732 0.00000
42 0.8303 0.00000
43 0.8519 0.00000
44 0.9428 0.00000
45 1.0087 0.00000
46 1.0208 0.00000
47 1.0770 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.525 -3.445 -0.020 0.008 0.008 0.004 -0.004 -0.003
-3.445 1.655 0.029 -0.003 -0.004 -0.004 0.003 0.002
-0.020 0.029 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.008 -0.003 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.41311 -224.61494 -236.92557 229.24424 -64.19506 12.84524
Hartree 2489.82955 485.53563 447.78740 131.15713 -50.85462 4.04099
E(xc) -230.20169 -230.93061 -230.83556 0.21168 -0.00914 0.11858
Local -5274.32239 -915.72091 -863.86693 -356.50345 116.40118 -11.56241
n-local 108.54618 106.85105 104.63951 1.33081 0.66058 0.25834
augment -20.32317 -20.08032 -20.94833 0.06044 0.18285 -0.27168
Kinetic 773.98066 790.15604 791.46121 -5.30455 -2.22095 -5.52090
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6084547 -3.3347580 -3.2189814 0.1963002 -0.0351590 -0.0918264
in kB -1.9348180 -2.4735526 -2.3876754 0.1456054 -0.0260791 -0.0681121
external PRESSURE = -2.2653487 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
-----------------------------------------------------------------------------------------------
0.351E+02 0.217E+02 -.154E+02 -.350E+02 -.202E+02 0.155E+02 -.805E-01 -.142E+01 -.161E+00 0.242E-02 -.121E-02 -.509E-02
-.320E+02 -.106E+02 -.257E+02 0.310E+02 0.115E+02 0.245E+02 0.102E+01 -.873E+00 0.126E+01 -.326E-02 0.536E-02 -.431E-02
0.599E+02 0.358E+02 0.599E+02 -.531E+02 -.366E+02 -.531E+02 -.685E+01 0.744E+00 -.685E+01 0.709E-04 -.263E-02 0.325E-02
0.107E+02 -.919E+02 -.995E+02 -.113E+02 0.930E+02 0.102E+03 0.558E+00 -.109E+01 -.218E+01 -.418E-05 -.628E-03 0.267E-03
0.991E+02 -.648E+01 0.234E+02 -.101E+03 0.676E+01 -.234E+02 0.238E+01 -.280E+00 0.843E-01 0.508E-04 -.445E-03 0.222E-03
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.517E+00 0.204E+01 -.199E+00 -.139E-02 0.472E-03 -.433E-03
-.545E+02 0.213E+01 0.120E+03 0.545E+02 -.251E+01 -.122E+03 0.215E-01 0.377E+00 0.209E+01 0.771E-03 0.694E-03 0.732E-04
-.864E+02 -.598E+02 -.366E+02 0.883E+02 0.602E+02 0.370E+02 -.185E+01 -.327E+00 -.401E+00 -.430E-03 0.469E-04 -.132E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.500E+02 0.125E+03 0.523E+00 0.631E+00 -.234E+01 0.656E-03 0.115E-02 -.252E-03
-.113E+03 -.955E+02 0.782E+02 0.148E+03 0.904E+02 -.651E+02 -.352E+02 0.514E+01 -.132E+02 0.163E-01 -.509E-02 0.485E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.184E+01 -.249E+01 -.386E+00 0.647E-05 -.443E-04 -.160E-03
-.206E+02 -.693E+01 -.456E+02 0.225E+02 0.645E+01 0.481E+02 -.188E+01 0.479E+00 -.251E+01 -.366E-03 0.371E-04 0.361E-03
0.183E+02 -.382E+02 0.417E+01 -.191E+02 0.412E+02 -.421E+01 0.795E+00 -.299E+01 0.444E-01 -.275E-03 -.455E-04 0.852E-04
0.185E+02 0.180E+02 -.267E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.225E+01 0.603E-03 -.132E-03 0.306E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.798E+00 0.127E+01 0.267E+01 -.443E-03 -.733E-04 0.173E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.556E+00 0.234E+01 -.458E-03 0.686E-04 -.129E-03
0.208E+02 0.408E+02 0.306E+00 -.231E+02 -.428E+02 -.457E+00 0.234E+01 0.200E+01 0.157E+00 -.548E-03 0.524E-03 -.117E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 -.905E-03 -.137E-04 0.367E-04
0.233E+02 -.358E+02 0.963E+02 -.260E+02 0.378E+02 -.104E+03 0.273E+01 -.205E+01 0.753E+01 0.597E-03 -.248E-03 -.101E-03
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.781E+00 -.250E+01 0.160E+01 0.110E-03 -.926E-04 -.127E-03
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.382E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 0.524E-03 0.277E-03 -.295E-03
-.191E+02 -.146E+02 0.281E+02 0.205E+02 0.150E+02 -.307E+02 -.144E+01 -.498E+00 0.261E+01 -.592E-03 0.393E-03 -.499E-03
-.223E+02 0.179E+02 -.282E+02 0.240E+02 -.198E+02 0.299E+02 -.171E+01 0.188E+01 -.176E+01 -.175E-03 -.550E-03 -.102E-02
-.430E+01 -.404E+02 -.222E+02 0.404E+01 0.431E+02 0.236E+02 0.253E+00 -.267E+01 -.145E+01 0.354E-03 -.252E-03 -.691E-04
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.259E+01 -.158E+01 -.460E+00 0.411E-03 0.675E-03 0.274E-03
-.124E+02 0.366E+01 -.447E+02 0.140E+02 -.340E+01 0.472E+02 -.170E+01 -.260E+00 -.249E+01 0.600E-03 0.102E-03 -.218E-03
0.874E+01 0.443E+02 -.134E+02 -.946E+01 -.473E+02 0.130E+02 0.710E+00 0.296E+01 0.369E+00 0.141E-03 0.153E-03 0.164E-03
0.330E+02 0.699E+02 0.397E+02 -.358E+02 -.760E+02 -.425E+02 0.278E+01 0.608E+01 0.286E+01 0.177E-04 -.269E-03 0.135E-03
0.507E+02 -.479E+02 0.141E+01 -.557E+02 0.530E+02 -.429E+00 0.504E+01 -.513E+01 -.984E+00 0.854E-05 -.103E-03 0.942E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.435E+01 0.153E+02 -.924E-13 0.497E-13 0.306E-13 -.307E+02 0.434E+01 -.153E+02 0.148E-01 -.187E-02 -.385E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79514 5.85997 6.26446 0.033719 -0.003915 -0.010344
11.67840 5.60924 6.56585 -0.020020 0.003850 0.002923
9.41467 5.08802 4.96719 -0.031230 0.014431 -0.000915
4.82041 7.24143 6.51548 -0.000805 -0.003725 -0.001992
2.07033 5.98710 5.97666 0.002041 0.000242 0.001476
4.45940 4.23602 6.33547 0.004724 0.005187 0.002946
11.10532 5.38818 4.92940 -0.005308 -0.002168 0.003260
13.22304 6.33274 6.92032 -0.010551 0.004535 0.010409
10.72493 4.98341 7.89375 -0.010333 -0.003503 0.000408
5.91068 7.48509 5.28305 0.048022 -0.001685 -0.012561
3.93148 8.42631 6.69216 0.007157 -0.003865 0.000416
5.70187 7.00847 7.69071 0.012159 -0.001719 -0.004534
1.70082 7.43233 5.95505 0.008873 0.000247 -0.004430
1.32185 5.28822 7.05976 0.005150 -0.001348 -0.006461
1.69381 5.36174 4.67216 0.009111 0.000284 -0.006910
5.38806 3.96587 5.19651 0.003883 -0.000616 -0.002043
3.31219 3.28250 6.25566 0.008077 -0.004377 0.004946
5.20325 4.02861 7.61309 0.009522 -0.001566 -0.001926
5.56095 7.72505 4.40969 0.004951 -0.002120 0.006658
11.48996 6.61296 4.16270 -0.003707 -0.001465 0.003653
11.71391 4.18465 4.28422 -0.010401 -0.002220 0.001962
13.93900 6.56588 5.62562 0.000355 -0.008405 0.008046
14.04531 5.42439 7.77034 -0.015264 0.006303 0.019840
13.09544 7.64272 7.63093 -0.010271 0.006024 -0.005567
9.46795 5.75609 8.11871 -0.013915 -0.004308 -0.004833
11.58162 5.12558 9.11445 -0.016317 -0.001734 0.001336
10.38282 3.54136 7.71296 -0.004121 -0.004945 -0.000396
9.02479 4.24316 4.56180 -0.005554 0.012352 -0.006446
8.70909 5.80851 5.09891 0.000052 0.000230 0.001079
-----------------------------------------------------------------------------------
total drift: -0.002000 -0.003796 0.013193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5033149594 eV
energy without entropy= -134.5187579193 energy(sigma->0) = -134.50846261
d Force = 0.4538117E-04[ 0.433E-04, 0.474E-04] d Energy = 0.4685502E-04-0.147E-05
d Force = 0.8287048E-02[ 0.832E-02, 0.825E-02] d Ewald = 0.8287040E-02 0.770E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.413E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.9109
eigenvalue spectrum of G is 37.3765 19.2771 11.7397 8.8137 6.3024 5.1932 3.4245 3.4245 0.6977 0.2036
1.9201 1.9201 0.8321 1.2695 1.2695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3167144E-03 (-0.1555085E-02)
number of electron 64.0000011 magnetization
augmentation part 0.4918938 magnetization
free energy = -0.134503628352E+03 energy without entropy= -0.134519074608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1538495E-04 (-0.2527057E-04)
number of electron 64.0000011 magnetization
augmentation part 0.4919852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
1.1605
free energy = -0.134503643737E+03 energy without entropy= -0.134519077791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) : 0.4456283E-05 (-0.5236614E-06)
number of electron 64.0000011 magnetization
augmentation part 0.4919852 magnetization
free energy = -0.134503639281E+03 energy without entropy= -0.134519088229E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3320 2 -71.9461 3 -72.2294 4 -93.2266 5 -92.8980
6 -93.0053 7 -92.7688 8 -92.6910 9 -92.6271 10 -80.0748
11 -40.0981 12 -40.0471 13 -40.1500 14 -40.0002 15 -40.0161
16 -40.1259 17 -40.2591 18 -40.1534 19 -44.4193 20 -39.6832
21 -39.7075 22 -39.9873 23 -39.8302 24 -39.8205 25 -39.7406
26 -39.7984 27 -39.7889 28 -42.9347 29 -42.8453
E-fermi : -5.0898 XC(G=0): -1.8764 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4447 2.00000
2 -20.4013 2.00000
3 -20.0989 2.00000
4 -19.6231 2.00000
5 -13.4917 2.00000
6 -12.9868 2.00000
7 -12.7987 2.00000
8 -12.6882 2.00000
9 -12.1409 2.00000
10 -11.4149 2.00000
11 -11.2415 2.00000
12 -10.7044 2.00000
13 -9.4014 2.00000
14 -9.2722 2.00000
15 -9.0520 2.00000
16 -8.8928 2.00000
17 -8.6650 2.00000
18 -8.4473 2.00000
19 -8.1443 2.00000
20 -8.0439 2.00000
21 -7.7963 2.00000
22 -7.6385 2.00000
23 -7.4109 2.00000
24 -7.3148 2.00000
25 -7.2706 2.00000
26 -7.2126 2.00000
27 -7.1402 2.00000
28 -6.9669 2.00000
29 -6.7990 2.00000
30 -5.7745 2.00001
31 -5.5031 2.01283
32 -5.2528 1.98754
33 -0.5678 -0.00000
34 -0.2948 -0.00000
35 -0.0463 -0.00000
36 0.0457 -0.00000
37 0.1366 -0.00000
38 0.4381 0.00000
39 0.5109 0.00000
40 0.6561 0.00000
41 0.7154 0.00000
42 0.8033 0.00000
43 0.8668 0.00000
44 0.9402 0.00000
45 1.0570 0.00000
46 1.1437 0.00000
47 1.2002 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4446 2.00000
2 -20.4012 2.00000
3 -20.0989 2.00000
4 -19.6231 2.00000
5 -13.4916 2.00000
6 -12.9868 2.00000
7 -12.7986 2.00000
8 -12.6882 2.00000
9 -12.1408 2.00000
10 -11.4146 2.00000
11 -11.2413 2.00000
12 -10.7043 2.00000
13 -9.4013 2.00000
14 -9.2721 2.00000
15 -9.0519 2.00000
16 -8.8927 2.00000
17 -8.6649 2.00000
18 -8.4472 2.00000
19 -8.1442 2.00000
20 -8.0439 2.00000
21 -7.7963 2.00000
22 -7.6385 2.00000
23 -7.4107 2.00000
24 -7.3147 2.00000
25 -7.2705 2.00000
26 -7.2124 2.00000
27 -7.1400 2.00000
28 -6.9667 2.00000
29 -6.7990 2.00000
30 -5.7743 2.00001
31 -5.5028 2.01289
32 -5.2526 1.98716
33 -0.5719 -0.00000
34 -0.2135 -0.00000
35 -0.0411 -0.00000
36 0.0778 -0.00000
37 0.1278 -0.00000
38 0.4500 0.00000
39 0.4890 0.00000
40 0.6596 0.00000
41 0.7398 0.00000
42 0.8000 0.00000
43 0.8928 0.00000
44 0.9379 0.00000
45 0.9687 0.00000
46 1.0198 0.00000
47 1.1199 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4446 2.00000
2 -20.4012 2.00000
3 -20.0989 2.00000
4 -19.6231 2.00000
5 -13.4916 2.00000
6 -12.9868 2.00000
7 -12.7986 2.00000
8 -12.6882 2.00000
9 -12.1408 2.00000
10 -11.4148 2.00000
11 -11.2414 2.00000
12 -10.7043 2.00000
13 -9.4013 2.00000
14 -9.2722 2.00000
15 -9.0519 2.00000
16 -8.8927 2.00000
17 -8.6649 2.00000
18 -8.4472 2.00000
19 -8.1442 2.00000
20 -8.0438 2.00000
21 -7.7962 2.00000
22 -7.6385 2.00000
23 -7.4108 2.00000
24 -7.3148 2.00000
25 -7.2706 2.00000
26 -7.2126 2.00000
27 -7.1401 2.00000
28 -6.9669 2.00000
29 -6.7989 2.00000
30 -5.7740 2.00001
31 -5.5025 2.01295
32 -5.2526 1.98701
33 -0.5750 -0.00000
34 -0.2753 -0.00000
35 0.0032 -0.00000
36 0.0931 -0.00000
37 0.1612 -0.00000
38 0.3664 0.00000
39 0.5408 0.00000
40 0.5994 0.00000
41 0.6924 0.00000
42 0.7536 0.00000
43 0.8827 0.00000
44 0.9825 0.00000
45 1.0307 0.00000
46 1.1488 0.00000
47 1.1740 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4445 2.00000
2 -20.4012 2.00000
3 -20.0989 2.00000
4 -19.6230 2.00000
5 -13.4915 2.00000
6 -12.9867 2.00000
7 -12.7985 2.00000
8 -12.6882 2.00000
9 -12.1408 2.00000
10 -11.4145 2.00000
11 -11.2413 2.00000
12 -10.7041 2.00000
13 -9.4012 2.00000
14 -9.2720 2.00000
15 -9.0519 2.00000
16 -8.8926 2.00000
17 -8.6648 2.00000
18 -8.4472 2.00000
19 -8.1440 2.00000
20 -8.0438 2.00000
21 -7.7963 2.00000
22 -7.6385 2.00000
23 -7.4106 2.00000
24 -7.3147 2.00000
25 -7.2705 2.00000
26 -7.2126 2.00000
27 -7.1400 2.00000
28 -6.9668 2.00000
29 -6.7989 2.00000
30 -5.7741 2.00001
31 -5.5024 2.01297
32 -5.2524 1.98660
33 -0.5782 -0.00000
34 -0.2069 -0.00000
35 -0.0001 -0.00000
36 0.1018 -0.00000
37 0.2215 -0.00000
38 0.4139 0.00000
39 0.5019 0.00000
40 0.6139 0.00000
41 0.6731 0.00000
42 0.8293 0.00000
43 0.8522 0.00000
44 0.9431 0.00000
45 1.0091 0.00000
46 1.0205 0.00000
47 1.0772 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.526 -3.445 -0.020 0.007 0.008 0.004 -0.004 -0.003
-3.445 1.655 0.029 -0.002 -0.004 -0.004 0.002 0.002
-0.020 0.029 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.007 -0.002 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.18470 -224.53943 -236.75761 229.10319 -64.27130 12.96500
Hartree 2489.67165 485.63307 447.87453 131.04894 -50.93168 4.10256
E(xc) -230.20114 -230.93024 -230.83431 0.21156 -0.00904 0.11883
Local -5273.94041 -915.90590 -864.10116 -356.25882 116.56158 -11.72929
n-local 108.54778 106.85145 104.63771 1.33199 0.66229 0.25928
augment -20.32288 -20.07967 -20.94850 0.06046 0.18257 -0.27200
Kinetic 773.98361 790.16467 791.44275 -5.29689 -2.23103 -5.53602
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6074001 -3.3367638 -3.2173056 0.2004328 -0.0366255 -0.0916564
in kB -1.9340358 -2.4750405 -2.3864324 0.1486708 -0.0271669 -0.0679860
external PRESSURE = -2.2651696 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
-----------------------------------------------------------------------------------------------
0.351E+02 0.217E+02 -.154E+02 -.350E+02 -.203E+02 0.156E+02 -.807E-01 -.142E+01 -.165E+00 -.109E-01 0.376E-02 -.838E-04
-.321E+02 -.106E+02 -.257E+02 0.310E+02 0.115E+02 0.245E+02 0.102E+01 -.875E+00 0.126E+01 0.982E-02 -.300E-03 -.471E-02
0.599E+02 0.358E+02 0.599E+02 -.531E+02 -.366E+02 -.530E+02 -.685E+01 0.759E+00 -.688E+01 0.962E-02 -.504E-02 -.778E-02
0.107E+02 -.919E+02 -.995E+02 -.113E+02 0.930E+02 0.102E+03 0.554E+00 -.109E+01 -.218E+01 -.265E-02 0.670E-03 0.965E-03
0.991E+02 -.647E+01 0.234E+02 -.102E+03 0.676E+01 -.234E+02 0.238E+01 -.283E+00 0.883E-01 -.169E-02 -.311E-04 0.137E-02
-.260E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.518E+00 0.204E+01 -.200E+00 -.372E-02 0.226E-03 0.182E-03
-.546E+02 0.213E+01 0.120E+03 0.545E+02 -.251E+01 -.122E+03 0.241E-01 0.377E+00 0.209E+01 0.329E-02 0.125E-03 -.161E-02
-.864E+02 -.598E+02 -.366E+02 0.883E+02 0.601E+02 0.371E+02 -.185E+01 -.333E+00 -.404E+00 0.212E-02 -.151E-02 -.270E-02
0.443E+02 0.494E+02 -.123E+03 -.449E+02 -.500E+02 0.125E+03 0.520E+00 0.632E+00 -.234E+01 0.338E-02 0.526E-03 0.518E-03
-.113E+03 -.956E+02 0.783E+02 0.148E+03 0.904E+02 -.652E+02 -.352E+02 0.514E+01 -.132E+02 -.198E-02 -.238E-02 0.102E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.184E+01 -.249E+01 -.387E+00 -.800E-03 -.414E-04 0.123E-03
-.206E+02 -.693E+01 -.456E+02 0.225E+02 0.645E+01 0.481E+02 -.188E+01 0.479E+00 -.251E+01 -.128E-02 0.258E-03 0.757E-03
0.183E+02 -.382E+02 0.417E+01 -.191E+02 0.412E+02 -.421E+01 0.795E+00 -.299E+01 0.442E-01 -.104E-02 -.225E-03 0.302E-03
0.185E+02 0.180E+02 -.267E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.225E+01 -.382E-03 0.256E-03 0.145E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.797E+00 0.127E+01 0.267E+01 -.130E-02 0.615E-04 0.669E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.557E+00 0.234E+01 -.923E-03 0.321E-03 -.281E-03
0.208E+02 0.408E+02 0.300E+00 -.231E+02 -.428E+02 -.450E+00 0.234E+01 0.200E+01 0.157E+00 -.120E-02 0.509E-03 -.115E-03
-.156E+02 0.226E+02 -.359E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.434E+00 -.264E+01 -.157E-02 0.382E-04 0.501E-03
0.233E+02 -.358E+02 0.963E+02 -.260E+02 0.378E+02 -.104E+03 0.273E+01 -.205E+01 0.753E+01 -.578E-03 0.675E-04 -.174E-03
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.781E+00 -.250E+01 0.160E+01 0.705E-03 -.132E-03 -.129E-03
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.382E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 0.118E-02 0.518E-03 -.416E-03
-.191E+02 -.145E+02 0.281E+02 0.205E+02 0.150E+02 -.307E+02 -.144E+01 -.496E+00 0.260E+01 -.135E-03 0.450E-03 -.637E-03
-.223E+02 0.179E+02 -.282E+02 0.240E+02 -.197E+02 0.300E+02 -.170E+01 0.188E+01 -.176E+01 0.106E-02 -.657E-03 -.210E-02
-.430E+01 -.404E+02 -.222E+02 0.403E+01 0.431E+02 0.236E+02 0.254E+00 -.267E+01 -.144E+01 0.134E-02 -.582E-03 0.291E-04
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.259E+01 -.158E+01 -.459E+00 0.116E-02 0.996E-03 0.507E-03
-.124E+02 0.366E+01 -.447E+02 0.140E+02 -.340E+01 0.472E+02 -.170E+01 -.261E+00 -.249E+01 0.126E-02 -.643E-04 -.118E-03
0.873E+01 0.444E+02 -.134E+02 -.944E+01 -.473E+02 0.130E+02 0.709E+00 0.296E+01 0.369E+00 0.865E-03 0.308E-04 0.302E-03
0.330E+02 0.699E+02 0.397E+02 -.358E+02 -.760E+02 -.426E+02 0.278E+01 0.607E+01 0.286E+01 0.107E-02 -.740E-03 -.769E-03
0.507E+02 -.479E+02 0.143E+01 -.557E+02 0.530E+02 -.451E+00 0.504E+01 -.513E+01 -.981E+00 0.165E-03 0.506E-03 -.731E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.434E+01 0.153E+02 0.711E-14 0.426E-13 0.431E-13 -.307E+02 0.434E+01 -.153E+02 0.687E-02 -.238E-02 -.583E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79581 5.85971 6.26451 0.035368 -0.004125 -0.009206
11.67788 5.60932 6.56606 -0.020172 0.002622 0.003369
9.41409 5.08836 4.96757 -0.033708 0.015574 -0.001011
4.82098 7.24134 6.51528 -0.001781 -0.004134 -0.002335
2.07103 5.98701 5.97645 0.000264 -0.000481 0.001574
4.46020 4.23581 6.33551 0.004678 0.006353 0.001933
11.10478 5.38832 4.92960 -0.003448 -0.003130 0.003376
13.22246 6.33290 6.92092 -0.009005 0.002931 0.009889
10.72415 4.98323 7.89368 -0.011952 -0.003598 0.002059
5.91084 7.48521 5.28257 0.048519 -0.001518 -0.014784
3.93211 8.42622 6.69217 0.007070 -0.004163 0.000657
5.70289 7.00841 7.69014 0.012581 -0.001898 -0.004197
1.70176 7.43227 5.95489 0.009019 0.000588 -0.004719
1.32203 5.28815 7.05928 0.005906 -0.001211 -0.006919
1.69484 5.36180 4.67178 0.009257 0.000217 -0.007115
5.38870 3.96551 5.19640 0.003671 -0.000238 -0.001746
3.31307 3.28221 6.25588 0.008140 -0.004740 0.005293
5.20447 4.02862 7.61289 0.009706 -0.001664 -0.001784
5.56113 7.72517 4.40924 0.004202 -0.001951 0.006580
11.48969 6.61286 4.16273 -0.003230 -0.000653 0.003607
11.71294 4.18447 4.28450 -0.010533 -0.001492 0.002315
13.93934 6.56502 5.62652 0.000024 -0.008325 0.008323
14.04426 5.42517 7.77223 -0.016210 0.007147 0.019282
13.09433 7.64332 7.63050 -0.010169 0.007114 -0.005288
9.46684 5.75546 8.11843 -0.013670 -0.004483 -0.005318
11.58050 5.12572 9.11455 -0.016382 -0.001974 0.001778
10.38249 3.54109 7.71271 -0.004139 -0.005058 -0.000407
9.02431 4.24395 4.56108 -0.005361 0.013030 -0.006019
8.70858 5.80899 5.09896 0.001353 -0.000739 0.000813
-----------------------------------------------------------------------------------
total drift: -0.006017 -0.003554 0.014643
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5036392810 eV
energy without entropy= -134.5190882293 energy(sigma->0) = -134.50878893
d Force = 0.3280207E-03[ 0.329E-03, 0.327E-03] d Energy = 0.3243216E-03 0.370E-05
d Force =-0.1505477E-01[-0.150E-01,-0.151E-01] d Ewald =-0.1505472E-01-0.497E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.435E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.9886
eigenvalue spectrum of G is 35.8662 18.6301 16.8748 6.9862 6.9862 5.8126 3.2357 3.2357 1.1961 0.0628
1.3983 1.3983 1.1992 1.1992 0.7482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.3377093E-03 (-0.1690875E-02)
number of electron 64.0000012 magnetization
augmentation part 0.4920266 magnetization
free energy = -0.134503306028E+03 energy without entropy= -0.134518786910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2916401E-04 (-0.3743318E-04)
number of electron 64.0000012 magnetization
augmentation part 0.4920173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9216
0.9216
free energy = -0.134503335192E+03 energy without entropy= -0.134518816662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) : 0.3527490E-05 (-0.5978231E-06)
number of electron 64.0000012 magnetization
augmentation part 0.4920173 magnetization
free energy = -0.134503331664E+03 energy without entropy= -0.134518792526E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3323 2 -71.9466 3 -72.2289 4 -93.2268 5 -92.8983
6 -93.0050 7 -92.7692 8 -92.6915 9 -92.6264 10 -80.0741
11 -40.0994 12 -40.0462 13 -40.1504 14 -40.0024 15 -40.0160
16 -40.1239 17 -40.2602 18 -40.1516 19 -44.4213 20 -39.6843
21 -39.7092 22 -39.9895 23 -39.8308 24 -39.8203 25 -39.7376
26 -39.7986 27 -39.7864 28 -42.9355 29 -42.8402
E-fermi : -5.0901 XC(G=0): -1.8779 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4456 2.00000
2 -20.4012 2.00000
3 -20.0996 2.00000
4 -19.6238 2.00000
5 -13.4924 2.00000
6 -12.9870 2.00000
7 -12.7989 2.00000
8 -12.6885 2.00000
9 -12.1412 2.00000
10 -11.4134 2.00000
11 -11.2416 2.00000
12 -10.7045 2.00000
13 -9.4018 2.00000
14 -9.2727 2.00000
15 -9.0521 2.00000
16 -8.8932 2.00000
17 -8.6648 2.00000
18 -8.4476 2.00000
19 -8.1442 2.00000
20 -8.0446 2.00000
21 -7.7964 2.00000
22 -7.6385 2.00000
23 -7.4109 2.00000
24 -7.3145 2.00000
25 -7.2704 2.00000
26 -7.2128 2.00000
27 -7.1398 2.00000
28 -6.9664 2.00000
29 -6.7987 2.00000
30 -5.7746 2.00001
31 -5.5032 2.01287
32 -5.2531 1.98749
33 -0.5675 -0.00000
34 -0.2944 -0.00000
35 -0.0463 -0.00000
36 0.0449 -0.00000
37 0.1364 -0.00000
38 0.4380 0.00000
39 0.5107 0.00000
40 0.6560 0.00000
41 0.7155 0.00000
42 0.8029 0.00000
43 0.8666 0.00000
44 0.9406 0.00000
45 1.0564 0.00000
46 1.1440 0.00000
47 1.1997 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4455 2.00000
2 -20.4012 2.00000
3 -20.0996 2.00000
4 -19.6238 2.00000
5 -13.4923 2.00000
6 -12.9870 2.00000
7 -12.7989 2.00000
8 -12.6884 2.00000
9 -12.1410 2.00000
10 -11.4131 2.00000
11 -11.2414 2.00000
12 -10.7043 2.00000
13 -9.4017 2.00000
14 -9.2725 2.00000
15 -9.0521 2.00000
16 -8.8931 2.00000
17 -8.6647 2.00000
18 -8.4475 2.00000
19 -8.1441 2.00000
20 -8.0446 2.00000
21 -7.7965 2.00000
22 -7.6386 2.00000
23 -7.4107 2.00000
24 -7.3144 2.00000
25 -7.2704 2.00000
26 -7.2126 2.00000
27 -7.1396 2.00000
28 -6.9662 2.00000
29 -6.7987 2.00000
30 -5.7744 2.00001
31 -5.5029 2.01294
32 -5.2529 1.98711
33 -0.5716 -0.00000
34 -0.2133 -0.00000
35 -0.0409 -0.00000
36 0.0780 -0.00000
37 0.1270 -0.00000
38 0.4500 0.00000
39 0.4890 0.00000
40 0.6594 0.00000
41 0.7395 0.00000
42 0.7988 0.00000
43 0.8927 0.00000
44 0.9372 0.00000
45 0.9683 0.00000
46 1.0202 0.00000
47 1.1193 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4456 2.00000
2 -20.4011 2.00000
3 -20.0996 2.00000
4 -19.6238 2.00000
5 -13.4923 2.00000
6 -12.9870 2.00000
7 -12.7988 2.00000
8 -12.6884 2.00000
9 -12.1411 2.00000
10 -11.4133 2.00000
11 -11.2415 2.00000
12 -10.7044 2.00000
13 -9.4017 2.00000
14 -9.2726 2.00000
15 -9.0521 2.00000
16 -8.8930 2.00000
17 -8.6647 2.00000
18 -8.4476 2.00000
19 -8.1442 2.00000
20 -8.0445 2.00000
21 -7.7963 2.00000
22 -7.6385 2.00000
23 -7.4108 2.00000
24 -7.3145 2.00000
25 -7.2705 2.00000
26 -7.2128 2.00000
27 -7.1397 2.00000
28 -6.9664 2.00000
29 -6.7986 2.00000
30 -5.7741 2.00001
31 -5.5026 2.01299
32 -5.2528 1.98696
33 -0.5747 -0.00000
34 -0.2749 -0.00000
35 0.0035 -0.00000
36 0.0929 -0.00000
37 0.1607 -0.00000
38 0.3665 0.00000
39 0.5397 0.00000
40 0.5992 0.00000
41 0.6922 0.00000
42 0.7536 0.00000
43 0.8824 0.00000
44 0.9808 0.00000
45 1.0303 0.00000
46 1.1490 0.00000
47 1.1740 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4454 2.00000
2 -20.4011 2.00000
3 -20.0996 2.00000
4 -19.6238 2.00000
5 -13.4922 2.00000
6 -12.9869 2.00000
7 -12.7987 2.00000
8 -12.6884 2.00000
9 -12.1410 2.00000
10 -11.4130 2.00000
11 -11.2413 2.00000
12 -10.7042 2.00000
13 -9.4016 2.00000
14 -9.2725 2.00000
15 -9.0520 2.00000
16 -8.8930 2.00000
17 -8.6646 2.00000
18 -8.4475 2.00000
19 -8.1440 2.00000
20 -8.0445 2.00000
21 -7.7965 2.00000
22 -7.6385 2.00000
23 -7.4106 2.00000
24 -7.3144 2.00000
25 -7.2704 2.00000
26 -7.2128 2.00000
27 -7.1396 2.00000
28 -6.9663 2.00000
29 -6.7986 2.00000
30 -5.7742 2.00001
31 -5.5025 2.01302
32 -5.2527 1.98655
33 -0.5779 -0.00000
34 -0.2067 -0.00000
35 0.0003 -0.00000
36 0.1018 -0.00000
37 0.2210 -0.00000
38 0.4142 0.00000
39 0.5022 0.00000
40 0.6127 0.00000
41 0.6727 0.00000
42 0.8296 0.00000
43 0.8521 0.00000
44 0.9418 0.00000
45 1.0091 0.00000
46 1.0198 0.00000
47 1.0763 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.525 -3.445 -0.020 0.006 0.009 0.004 -0.004 -0.003
-3.445 1.655 0.029 -0.001 -0.004 -0.004 0.002 0.002
-0.020 0.029 2.362 0.013 0.023 -0.433 -0.008 -0.006
0.006 -0.001 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.009 -0.004 0.023 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.23454 -224.55826 -236.76547 229.30586 -64.25653 12.86302
Hartree 2489.69930 485.63377 447.83453 131.19656 -50.89316 4.05051
E(xc) -230.20302 -230.93136 -230.83570 0.21165 -0.00900 0.11881
Local -5274.02715 -915.89158 -864.04703 -356.60117 116.50362 -11.57743
n-local 108.55285 106.84801 104.63423 1.33291 0.65925 0.25305
augment -20.32309 -20.07976 -20.94892 0.06018 0.18281 -0.27181
Kinetic 773.98739 790.16818 791.43839 -5.30727 -2.22815 -5.53122
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6098958 -3.3417110 -3.2206729 0.1987186 -0.0411502 -0.0950841
in kB -1.9358870 -2.4787100 -2.3889301 0.1473993 -0.0305231 -0.0705285
external PRESSURE = -2.2678424 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
-----------------------------------------------------------------------------------------------
0.350E+02 0.217E+02 -.154E+02 -.349E+02 -.202E+02 0.156E+02 -.811E-01 -.142E+01 -.170E+00 0.177E-01 0.441E-03 -.704E-02
-.320E+02 -.106E+02 -.257E+02 0.310E+02 0.115E+02 0.244E+02 0.102E+01 -.872E+00 0.126E+01 -.122E-01 0.282E-02 0.733E-03
0.600E+02 0.358E+02 0.598E+02 -.531E+02 -.366E+02 -.529E+02 -.684E+01 0.765E+00 -.690E+01 -.162E-01 0.159E-01 -.354E-02
0.107E+02 -.919E+02 -.995E+02 -.113E+02 0.930E+02 0.102E+03 0.552E+00 -.110E+01 -.218E+01 0.455E-02 -.163E-02 -.163E-02
0.991E+02 -.648E+01 0.234E+02 -.101E+03 0.676E+01 -.234E+02 0.237E+01 -.280E+00 0.829E-01 0.172E-02 0.443E-03 -.285E-02
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.515E+00 0.204E+01 -.197E+00 0.413E-02 0.535E-03 -.104E-02
-.545E+02 0.211E+01 0.120E+03 0.545E+02 -.250E+01 -.122E+03 0.331E-01 0.377E+00 0.210E+01 -.418E-02 0.183E-02 -.430E-03
-.864E+02 -.598E+02 -.366E+02 0.883E+02 0.602E+02 0.370E+02 -.185E+01 -.332E+00 -.407E+00 -.215E-02 0.209E-02 0.217E-02
0.444E+02 0.494E+02 -.123E+03 -.449E+02 -.500E+02 0.125E+03 0.519E+00 0.626E+00 -.234E+01 -.356E-02 0.398E-03 -.643E-03
-.113E+03 -.955E+02 0.783E+02 0.148E+03 0.904E+02 -.651E+02 -.352E+02 0.513E+01 -.132E+02 0.258E-01 -.854E-02 0.217E-03
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.184E+01 -.249E+01 -.386E+00 0.131E-02 -.163E-04 -.461E-03
-.206E+02 -.693E+01 -.456E+02 0.225E+02 0.645E+01 0.481E+02 -.188E+01 0.478E+00 -.251E+01 0.124E-02 -.320E-03 -.771E-03
0.183E+02 -.382E+02 0.417E+01 -.191E+02 0.412E+02 -.421E+01 0.795E+00 -.299E+01 0.445E-01 0.988E-03 0.254E-03 -.702E-03
0.185E+02 0.180E+02 -.267E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.225E+01 0.684E-03 -.301E-03 -.197E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.797E+00 0.127E+01 0.267E+01 0.122E-02 0.828E-04 -.796E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.556E+00 0.234E+01 0.857E-03 -.217E-03 0.951E-04
0.208E+02 0.408E+02 0.308E+00 -.231E+02 -.428E+02 -.459E+00 0.234E+01 0.200E+01 0.157E+00 0.915E-03 -.276E-03 -.235E-04
-.156E+02 0.226E+02 -.359E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.264E+01 0.117E-02 0.269E-03 -.578E-03
0.233E+02 -.358E+02 0.964E+02 -.260E+02 0.378E+02 -.104E+03 0.274E+01 -.205E+01 0.753E+01 0.187E-02 -.705E-03 0.473E-03
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.781E+00 -.250E+01 0.160E+01 -.110E-02 0.265E-03 0.702E-05
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.382E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 -.126E-02 -.992E-04 0.151E-03
-.191E+02 -.145E+02 0.281E+02 0.205E+02 0.150E+02 -.307E+02 -.144E+01 -.497E+00 0.260E+01 -.317E-03 -.192E-03 0.476E-03
-.223E+02 0.179E+02 -.282E+02 0.240E+02 -.197E+02 0.299E+02 -.171E+01 0.188E+01 -.176E+01 -.120E-02 0.395E-03 0.181E-02
-.430E+01 -.404E+02 -.222E+02 0.404E+01 0.431E+02 0.236E+02 0.254E+00 -.267E+01 -.145E+01 -.126E-02 0.539E-03 0.222E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.259E+01 -.158E+01 -.460E+00 -.129E-02 -.605E-03 -.418E-03
-.124E+02 0.366E+01 -.447E+02 0.140E+02 -.340E+01 0.472E+02 -.170E+01 -.260E+00 -.249E+01 -.119E-02 0.900E-04 0.178E-03
0.874E+01 0.443E+02 -.134E+02 -.946E+01 -.473E+02 0.130E+02 0.710E+00 0.296E+01 0.368E+00 -.910E-03 0.190E-04 -.205E-03
0.330E+02 0.699E+02 0.397E+02 -.358E+02 -.759E+02 -.426E+02 0.278E+01 0.607E+01 0.287E+01 -.156E-02 0.189E-02 -.297E-03
0.507E+02 -.479E+02 0.145E+01 -.557E+02 0.530E+02 -.466E+00 0.504E+01 -.513E+01 -.979E+00 0.579E-04 -.315E-03 -.684E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.436E+01 0.154E+02 0.142E-13 -.639E-13 0.355E-13 -.307E+02 0.434E+01 -.153E+02 0.159E-01 0.150E-01 -.158E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79512 5.85971 6.26482 0.033671 -0.000434 -0.009025
11.67837 5.60925 6.56594 -0.015566 0.004667 -0.003459
9.41474 5.08773 4.96781 -0.038974 0.017985 -0.001361
4.82034 7.24145 6.51543 -0.002042 -0.003920 -0.001715
2.07048 5.98696 5.97679 -0.000238 0.001298 0.000073
4.45959 4.23594 6.33558 0.008142 0.003252 0.003104
11.10517 5.38813 4.92941 -0.000110 -0.003847 0.005077
13.22295 6.33288 6.92040 -0.008477 0.001877 0.008958
10.72498 4.98348 7.89357 -0.015459 -0.006944 0.006976
5.91001 7.48543 5.28263 0.051609 -0.004329 -0.004092
3.93137 8.42631 6.69237 0.006875 -0.004797 0.000904
5.70222 7.00857 7.69036 0.011944 -0.001645 -0.004618
1.70106 7.43229 5.95518 0.009046 -0.000848 -0.004234
1.32164 5.28818 7.05972 0.005381 -0.001377 -0.006508
1.69413 5.36172 4.67210 0.009034 0.000606 -0.005807
5.38827 3.96598 5.19648 0.002696 -0.000060 -0.001224
3.31257 3.28226 6.25570 0.007401 -0.004581 0.005209
5.20381 4.02847 7.61307 0.008147 -0.001362 -0.002951
5.56041 7.72519 4.40942 0.000346 0.000890 -0.003084
11.48989 6.61280 4.16269 -0.003302 -0.000503 0.003287
11.71375 4.18453 4.28419 -0.010313 -0.001249 0.002601
13.93931 6.56563 5.62571 -0.000824 -0.008646 0.009438
14.04519 5.42478 7.77086 -0.016083 0.007222 0.018726
13.09512 7.64290 7.63058 -0.010042 0.008042 -0.004852
9.46779 5.75597 8.11854 -0.012303 -0.004673 -0.005134
11.58149 5.12573 9.11449 -0.016578 -0.001649 0.000288
10.38284 3.54131 7.71293 -0.003086 -0.003359 -0.000237
9.02479 4.24345 4.56126 -0.005117 0.011944 -0.007072
8.70913 5.80856 5.09901 0.004222 -0.003561 0.000732
-----------------------------------------------------------------------------------
total drift: -0.003659 -0.004799 0.012306
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5033316645 eV
energy without entropy= -134.5187925259 energy(sigma->0) = -134.50848528
d Force =-0.3076569E-03[-0.307E-03,-0.308E-03] d Energy =-0.3076165E-03-0.404E-07
d Force =-0.2315151E-01[-0.232E-01,-0.231E-01] d Ewald =-0.2315153E-01 0.135E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.449E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.0822
eigenvalue spectrum of G is 37.4803 16.2186 6.7602 7.2741 6.1585 3.4033 3.4033 1.1093 1.1093 2.1686
2.1686 0.2003 1.3821 1.3821 1.0141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1042739E-02 (-0.1423695E-01)
number of electron 64.0000014 magnetization
augmentation part 0.4922744 magnetization
free energy = -0.134502292453E+03 energy without entropy= -0.134517706328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1413469E-03 (-0.2205205E-03)
number of electron 64.0000014 magnetization
augmentation part 0.4919767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
1.1275
free energy = -0.134502433800E+03 energy without entropy= -0.134517901482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) : 0.3235588E-04 (-0.4965477E-05)
number of electron 64.0000014 magnetization
augmentation part 0.4919364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
1.0235 2.3923
free energy = -0.134502401444E+03 energy without entropy= -0.134517849395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.6517894E-05 (-0.5772560E-05)
number of electron 64.0000014 magnetization
augmentation part 0.4919364 magnetization
free energy = -0.134502394926E+03 energy without entropy= -0.134517785589E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3305 2 -71.9450 3 -72.2306 4 -93.2261 5 -92.8969
6 -93.0052 7 -92.7686 8 -92.6902 9 -92.6272 10 -80.0769
11 -40.0977 12 -40.0481 13 -40.1496 14 -39.9993 15 -40.0161
16 -40.1271 17 -40.2586 18 -40.1542 19 -44.4185 20 -39.6835
21 -39.7085 22 -39.9878 23 -39.8300 24 -39.8220 25 -39.7393
26 -39.7995 27 -39.7879 28 -42.9348 29 -42.8472
E-fermi : -5.0888 XC(G=0): -1.8758 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4461 2.00000
2 -20.4017 2.00000
3 -20.0980 2.00000
4 -19.6238 2.00000
5 -13.4907 2.00000
6 -12.9860 2.00000
7 -12.7991 2.00000
8 -12.6887 2.00000
9 -12.1408 2.00000
10 -11.4155 2.00000
11 -11.2433 2.00000
12 -10.7046 2.00000
13 -9.4032 2.00000
14 -9.2722 2.00000
15 -9.0521 2.00000
16 -8.8923 2.00000
17 -8.6656 2.00000
18 -8.4483 2.00000
19 -8.1452 2.00000
20 -8.0441 2.00000
21 -7.7962 2.00000
22 -7.6398 2.00000
23 -7.4105 2.00000
24 -7.3148 2.00000
25 -7.2704 2.00000
26 -7.2131 2.00000
27 -7.1394 2.00000
28 -6.9667 2.00000
29 -6.7995 2.00000
30 -5.7734 2.00001
31 -5.5032 2.01260
32 -5.2519 1.98777
33 -0.5676 -0.00000
34 -0.2929 -0.00000
35 -0.0449 -0.00000
36 0.0428 -0.00000
37 0.1363 -0.00000
38 0.4382 0.00000
39 0.5111 0.00000
40 0.6579 0.00000
41 0.7179 0.00000
42 0.8026 0.00000
43 0.8665 0.00000
44 0.9467 0.00000
45 1.0564 0.00000
46 1.1438 0.00000
47 1.2020 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4460 2.00000
2 -20.4016 2.00000
3 -20.0979 2.00000
4 -19.6238 2.00000
5 -13.4907 2.00000
6 -12.9860 2.00000
7 -12.7991 2.00000
8 -12.6887 2.00000
9 -12.1407 2.00000
10 -11.4153 2.00000
11 -11.2431 2.00000
12 -10.7044 2.00000
13 -9.4031 2.00000
14 -9.2721 2.00000
15 -9.0520 2.00000
16 -8.8922 2.00000
17 -8.6655 2.00000
18 -8.4482 2.00000
19 -8.1451 2.00000
20 -8.0441 2.00000
21 -7.7963 2.00000
22 -7.6398 2.00000
23 -7.4103 2.00000
24 -7.3147 2.00000
25 -7.2704 2.00000
26 -7.2130 2.00000
27 -7.1392 2.00000
28 -6.9665 2.00000
29 -6.7995 2.00000
30 -5.7732 2.00001
31 -5.5029 2.01266
32 -5.2518 1.98739
33 -0.5717 -0.00000
34 -0.2123 -0.00000
35 -0.0392 -0.00000
36 0.0782 -0.00000
37 0.1259 -0.00000
38 0.4525 0.00000
39 0.4894 0.00000
40 0.6602 0.00000
41 0.7406 0.00000
42 0.7942 0.00000
43 0.8931 0.00000
44 0.9354 0.00000
45 0.9689 0.00000
46 1.0210 0.00000
47 1.1232 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4461 2.00000
2 -20.4016 2.00000
3 -20.0979 2.00000
4 -19.6238 2.00000
5 -13.4906 2.00000
6 -12.9860 2.00000
7 -12.7991 2.00000
8 -12.6887 2.00000
9 -12.1407 2.00000
10 -11.4154 2.00000
11 -11.2431 2.00000
12 -10.7045 2.00000
13 -9.4031 2.00000
14 -9.2722 2.00000
15 -9.0520 2.00000
16 -8.8921 2.00000
17 -8.6655 2.00000
18 -8.4482 2.00000
19 -8.1452 2.00000
20 -8.0440 2.00000
21 -7.7961 2.00000
22 -7.6398 2.00000
23 -7.4104 2.00000
24 -7.3148 2.00000
25 -7.2705 2.00000
26 -7.2132 2.00000
27 -7.1393 2.00000
28 -6.9666 2.00000
29 -6.7994 2.00000
30 -5.7729 2.00001
31 -5.5026 2.01271
32 -5.2517 1.98724
33 -0.5746 -0.00000
34 -0.2743 -0.00000
35 0.0043 -0.00000
36 0.0925 -0.00000
37 0.1600 -0.00000
38 0.3722 0.00000
39 0.5385 0.00000
40 0.5982 0.00000
41 0.6927 0.00000
42 0.7543 0.00000
43 0.8827 0.00000
44 0.9766 0.00000
45 1.0327 0.00000
46 1.1488 0.00000
47 1.1776 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4459 2.00000
2 -20.4016 2.00000
3 -20.0979 2.00000
4 -19.6237 2.00000
5 -13.4906 2.00000
6 -12.9860 2.00000
7 -12.7990 2.00000
8 -12.6887 2.00000
9 -12.1407 2.00000
10 -11.4151 2.00000
11 -11.2430 2.00000
12 -10.7043 2.00000
13 -9.4030 2.00000
14 -9.2720 2.00000
15 -9.0520 2.00000
16 -8.8921 2.00000
17 -8.6654 2.00000
18 -8.4482 2.00000
19 -8.1450 2.00000
20 -8.0440 2.00000
21 -7.7963 2.00000
22 -7.6398 2.00000
23 -7.4102 2.00000
24 -7.3147 2.00000
25 -7.2704 2.00000
26 -7.2132 2.00000
27 -7.1392 2.00000
28 -6.9665 2.00000
29 -6.7994 2.00000
30 -5.7730 2.00001
31 -5.5025 2.01274
32 -5.2515 1.98683
33 -0.5780 -0.00000
34 -0.2060 -0.00000
35 0.0011 -0.00000
36 0.1015 -0.00000
37 0.2205 -0.00000
38 0.4191 0.00000
39 0.5030 0.00000
40 0.6114 0.00000
41 0.6722 0.00000
42 0.8371 0.00000
43 0.8508 0.00000
44 0.9398 0.00000
45 1.0087 0.00000
46 1.0230 0.00000
47 1.0752 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.526 -3.445 -0.021 0.009 0.009 0.005 -0.004 -0.003
-3.445 1.655 0.030 -0.003 -0.005 -0.004 0.003 0.002
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.009 -0.003 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.009 -0.005 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.97082 -224.78268 -237.33882 229.70097 -63.98285 12.56406
Hartree 2490.22659 485.36596 447.54469 131.48875 -50.62725 3.90848
E(xc) -230.20248 -230.93181 -230.83920 0.21214 -0.00895 0.11782
Local -5275.24528 -915.36605 -863.26438 -357.27354 115.94949 -11.18362
n-local 108.55553 106.84753 104.64923 1.33048 0.64692 0.25766
augment -20.32368 -20.08099 -20.94813 0.06004 0.18374 -0.27131
Kinetic 773.99099 790.14264 791.51222 -5.32728 -2.19623 -5.48782
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5582138 -3.3361156 -3.2150871 0.1915684 -0.0351242 -0.0947156
in kB -1.8975520 -2.4745596 -2.3847869 0.1420957 -0.0260533 -0.0702552
external PRESSURE = -2.2522995 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
-----------------------------------------------------------------------------------------------
0.350E+02 0.216E+02 -.152E+02 -.348E+02 -.202E+02 0.153E+02 -.768E-01 -.144E+01 -.128E+00 -.874E-02 0.475E-02 -.294E-02
-.319E+02 -.106E+02 -.257E+02 0.308E+02 0.115E+02 0.245E+02 0.103E+01 -.882E+00 0.127E+01 0.879E-02 -.118E-02 -.532E-02
0.600E+02 0.359E+02 0.601E+02 -.531E+02 -.365E+02 -.533E+02 -.687E+01 0.710E+00 -.675E+01 0.532E-02 -.521E-02 -.761E-02
0.107E+02 -.919E+02 -.995E+02 -.113E+02 0.930E+02 0.102E+03 0.557E+00 -.109E+01 -.218E+01 -.115E-02 0.100E-02 0.103E-02
0.990E+02 -.650E+01 0.233E+02 -.101E+03 0.678E+01 -.234E+02 0.237E+01 -.277E+00 0.741E-01 0.592E-03 -.869E-04 0.120E-02
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.521E+00 0.204E+01 -.201E+00 -.172E-02 -.135E-02 0.221E-03
-.544E+02 0.217E+01 0.120E+03 0.544E+02 -.254E+01 -.122E+03 0.231E-01 0.368E+00 0.209E+01 0.167E-02 -.135E-02 -.336E-03
-.864E+02 -.598E+02 -.366E+02 0.882E+02 0.602E+02 0.370E+02 -.185E+01 -.317E+00 -.397E+00 0.571E-03 -.152E-02 -.183E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.514E+00 0.625E+00 -.234E+01 0.872E-03 -.111E-02 0.159E-02
-.113E+03 -.955E+02 0.781E+02 0.148E+03 0.903E+02 -.650E+02 -.352E+02 0.514E+01 -.132E+02 0.220E-07 -.357E-02 0.168E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.385E+00 -.802E-04 -.262E-03 0.207E-03
-.206E+02 -.692E+01 -.456E+02 0.224E+02 0.644E+01 0.481E+02 -.188E+01 0.479E+00 -.251E+01 -.180E-03 0.319E-03 -.768E-04
0.183E+02 -.382E+02 0.417E+01 -.190E+02 0.412E+02 -.422E+01 0.797E+00 -.299E+01 0.448E-01 0.305E-05 -.400E-04 0.275E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.225E+01 -.812E-04 0.184E-04 -.911E-05
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.800E+00 0.128E+01 0.267E+01 -.149E-03 -.115E-03 0.160E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.555E+00 0.234E+01 -.255E-03 -.196E-03 -.139E-03
0.208E+02 0.408E+02 0.325E+00 -.231E+02 -.428E+02 -.478E+00 0.234E+01 0.200E+01 0.158E+00 -.179E-03 0.106E-03 0.117E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 -.293E-03 -.222E-03 0.221E-03
0.233E+02 -.358E+02 0.963E+02 -.260E+02 0.378E+02 -.104E+03 0.273E+01 -.205E+01 0.753E+01 -.782E-03 0.335E-03 -.778E-03
-.114E+02 -.335E+02 0.359E+02 0.121E+02 0.360E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.438E-03 -.319E-03 0.122E-03
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 0.746E-04 0.651E-05 0.211E-03
-.190E+02 -.146E+02 0.281E+02 0.204E+02 0.151E+02 -.307E+02 -.143E+01 -.504E+00 0.261E+01 -.195E-04 -.469E-03 0.602E-04
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.198E+02 0.299E+02 -.171E+01 0.188E+01 -.175E+01 0.112E-03 -.227E-03 -.319E-03
-.432E+01 -.404E+02 -.222E+02 0.406E+01 0.430E+02 0.237E+02 0.250E+00 -.267E+01 -.145E+01 0.198E-03 0.164E-03 -.251E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.461E+00 0.856E-04 -.258E-04 0.306E-03
-.124E+02 0.368E+01 -.447E+02 0.141E+02 -.342E+01 0.471E+02 -.170E+01 -.258E+00 -.249E+01 0.337E-05 -.191E-03 0.988E-04
0.878E+01 0.443E+02 -.134E+02 -.950E+01 -.473E+02 0.130E+02 0.713E+00 0.295E+01 0.367E+00 0.293E-03 -.316E-03 0.563E-04
0.331E+02 0.700E+02 0.394E+02 -.358E+02 -.761E+02 -.423E+02 0.279E+01 0.609E+01 0.284E+01 0.472E-03 -.581E-03 -.437E-03
0.508E+02 -.479E+02 0.136E+01 -.558E+02 0.530E+02 -.364E+00 0.505E+01 -.513E+01 -.990E+00 -.355E-03 0.278E-03 -.295E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.428E+01 0.152E+02 0.213E-13 -.782E-13 -.207E-13 -.307E+02 0.429E+01 -.152E+02 0.551E-02 -.114E-01 0.235E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79336 5.86066 6.26395 0.044413 -0.008534 -0.005520
11.67966 5.60939 6.56513 -0.022023 0.003174 0.005482
9.41624 5.08701 4.96630 -0.033409 0.009396 0.000476
4.81900 7.24179 6.51613 -0.008478 -0.005854 -0.003333
2.06853 5.98731 5.97722 -0.001565 -0.000392 0.000346
4.45725 4.23644 6.33550 -0.003413 0.009700 -0.000457
11.10665 5.38784 4.92876 0.002088 -0.001708 0.004568
13.22457 6.33254 6.91865 -0.008930 0.002854 0.008710
10.72737 4.98405 7.89385 -0.016591 -0.005623 0.003330
5.91013 7.48496 5.28449 0.047018 0.001937 -0.024172
3.92977 8.42656 6.69215 0.008395 -0.003107 0.000037
5.69914 7.00870 7.69216 0.014041 -0.002380 -0.003305
1.69831 7.43239 5.95547 0.009503 -0.000230 -0.004021
1.32155 5.28824 7.06130 0.005002 -0.000455 -0.008361
1.69095 5.36161 4.67314 0.010052 0.000218 -0.006265
5.38631 3.96683 5.19685 0.005574 -0.002547 -0.002284
3.30972 3.28333 6.25507 0.008770 -0.004936 0.004100
5.19988 4.02850 7.61360 0.011690 -0.001522 -0.000857
5.56023 7.72471 4.41102 0.008276 -0.003355 0.010304
11.49052 6.61299 4.16261 -0.004391 0.000400 0.001466
11.71672 4.18510 4.28337 -0.012433 -0.002094 0.002728
13.93804 6.56831 5.62304 0.001421 -0.008840 0.008919
14.04789 5.42205 7.76526 -0.014626 0.007733 0.020859
13.09849 7.64106 7.63203 -0.011659 0.006460 -0.004678
9.47109 5.75790 8.11962 -0.013077 -0.006047 -0.004835
11.58484 5.12528 9.11396 -0.014616 -0.000601 0.002442
10.38378 3.54209 7.71374 -0.003515 -0.002758 -0.001238
9.02595 4.24089 4.56379 -0.003373 0.015836 -0.005734
8.71059 5.80709 5.09889 -0.004142 0.003275 0.001294
-----------------------------------------------------------------------------------
total drift: -0.002104 -0.000486 0.014860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5023949260 eV
energy without entropy= -134.5177855891 energy(sigma->0) = -134.50752515
d Force =-0.9443921E-03[-0.995E-03,-0.894E-03] d Energy =-0.9367384E-03-0.765E-05
d Force = 0.6149971E-01[ 0.631E-01, 0.599E-01] d Ewald = 0.6149956E-01 0.149E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.507E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.2479
eigenvalue spectrum of G is 28.9356 13.6735 6.0757 6.0757 6.9527 3.5494 2.7095 2.7095 1.1030 0.6426
1.3744 1.3744 1.7078 0.6079 1.2258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1070992E-02 (-0.1291178E-01)
number of electron 64.0000016 magnetization
augmentation part 0.4922478 magnetization
free energy = -0.134501330452E+03 energy without entropy= -0.134516753516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.1398861E-03 (-0.2114772E-03)
number of electron 64.0000016 magnetization
augmentation part 0.4919831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1042
1.1042
free energy = -0.134501470338E+03 energy without entropy= -0.134516955442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.3067773E-04 (-0.4637915E-05)
number of electron 64.0000016 magnetization
augmentation part 0.4919456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7101
1.0257 2.3945
free energy = -0.134501439660E+03 energy without entropy= -0.134516892133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.5858479E-05 (-0.6425411E-05)
number of electron 64.0000016 magnetization
augmentation part 0.4919456 magnetization
free energy = -0.134501433802E+03 energy without entropy= -0.134516821200E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3296 2 -71.9445 3 -72.2308 4 -93.2262 5 -92.8964
6 -93.0051 7 -92.7688 8 -92.6894 9 -92.6281 10 -80.0784
11 -40.0970 12 -40.0485 13 -40.1491 14 -39.9986 15 -40.0163
16 -40.1277 17 -40.2586 18 -40.1537 19 -44.4171 20 -39.6839
21 -39.7087 22 -39.9872 23 -39.8296 24 -39.8223 25 -39.7398
26 -39.8004 27 -39.7890 28 -42.9371 29 -42.8461
E-fermi : -5.0883 XC(G=0): -1.8746 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4467 2.00000
2 -20.4011 2.00000
3 -20.0981 2.00000
4 -19.6245 2.00000
5 -13.4900 2.00000
6 -12.9856 2.00000
7 -12.7992 2.00000
8 -12.6896 2.00000
9 -12.1409 2.00000
10 -11.4153 2.00000
11 -11.2450 2.00000
12 -10.7046 2.00000
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k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
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4 -19.6245 2.00000
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31 -5.5024 2.01265
32 -5.2512 1.98741
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46 1.0203 0.00000
47 1.1256 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4466 2.00000
2 -20.4011 2.00000
3 -20.0980 2.00000
4 -19.6245 2.00000
5 -13.4898 2.00000
6 -12.9856 2.00000
7 -12.7991 2.00000
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k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4465 2.00000
2 -20.4011 2.00000
3 -20.0980 2.00000
4 -19.6245 2.00000
5 -13.4898 2.00000
6 -12.9855 2.00000
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19 -8.1454 2.00000
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30 -5.7725 2.00001
31 -5.5020 2.01272
32 -5.2510 1.98684
33 -0.5779 -0.00000
34 -0.2054 -0.00000
35 0.0017 -0.00000
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37 0.2203 -0.00000
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41 0.6724 0.00000
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45 1.0079 0.00000
46 1.0244 0.00000
47 1.0753 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.833 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.526 -3.445 -0.021 0.009 0.009 0.005 -0.005 -0.003
-3.445 1.655 0.030 -0.004 -0.005 -0.004 0.003 0.002
-0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006
0.009 -0.004 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.009 -0.005 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.61347 -224.95135 -237.86816 230.13928 -63.75902 12.24900
Hartree 2490.68808 485.11371 447.27781 131.79289 -50.39841 3.74408
E(xc) -230.20253 -230.93299 -230.84198 0.21234 -0.00905 0.11699
Local -5276.32696 -914.90872 -862.52868 -357.99182 115.47809 -10.74175
n-local 108.55059 106.85548 104.65169 1.33366 0.63719 0.25781
augment -20.32351 -20.08225 -20.94672 0.05964 0.18480 -0.27067
Kinetic 773.98802 790.11577 791.57277 -5.34647 -2.16472 -5.44682
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5435361 -3.3210552 -3.2139724 0.1995198 -0.0311170 -0.0913576
in kB -1.8866647 -2.4633886 -2.3839601 0.1479936 -0.0230810 -0.0677644
external PRESSURE = -2.2446711 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.215E+02 -.151E+02 -.348E+02 -.201E+02 0.152E+02 -.771E-01 -.144E+01 -.114E+00 -.104E-01 0.294E-02 0.908E-03
-.317E+02 -.106E+02 -.257E+02 0.306E+02 0.115E+02 0.245E+02 0.103E+01 -.879E+00 0.128E+01 0.107E-01 -.334E-02 -.383E-02
0.600E+02 0.358E+02 0.602E+02 -.532E+02 -.364E+02 -.536E+02 -.688E+01 0.669E+00 -.664E+01 0.740E-02 -.100E-01 -.711E-02
0.107E+02 -.919E+02 -.995E+02 -.112E+02 0.930E+02 0.102E+03 0.560E+00 -.109E+01 -.218E+01 -.317E-02 0.499E-03 0.200E-02
0.989E+02 -.653E+01 0.233E+02 -.101E+03 0.680E+01 -.234E+02 0.237E+01 -.272E+00 0.673E-01 0.877E-03 -.349E-03 0.178E-02
-.262E+02 0.135E+03 -.129E+02 0.267E+02 -.137E+03 0.132E+02 -.512E+00 0.203E+01 -.198E+00 -.260E-02 -.643E-03 0.470E-03
-.543E+02 0.218E+01 0.120E+03 0.543E+02 -.254E+01 -.122E+03 0.114E-01 0.364E+00 0.209E+01 0.266E-02 -.216E-02 0.147E-03
-.863E+02 -.599E+02 -.366E+02 0.881E+02 0.602E+02 0.370E+02 -.185E+01 -.303E+00 -.394E+00 0.304E-03 -.215E-02 -.189E-02
0.444E+02 0.493E+02 -.123E+03 -.450E+02 -.499E+02 0.125E+03 0.517E+00 0.626E+00 -.234E+01 0.148E-02 -.132E-02 0.998E-03
-.113E+03 -.954E+02 0.780E+02 0.149E+03 0.902E+02 -.648E+02 -.352E+02 0.515E+01 -.132E+02 -.606E-02 -.179E-02 0.133E-01
0.197E+02 -.457E+02 -.141E+02 -.215E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.384E+00 -.274E-03 -.230E-03 0.249E-03
-.205E+02 -.691E+01 -.456E+02 0.224E+02 0.643E+01 0.481E+02 -.187E+01 0.479E+00 -.252E+01 -.390E-03 0.256E-03 0.150E-03
0.182E+02 -.383E+02 0.417E+01 -.190E+02 0.412E+02 -.422E+01 0.798E+00 -.299E+01 0.451E-01 -.676E-04 -.726E-04 0.369E-03
0.184E+02 0.180E+02 -.268E+02 -.199E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 -.995E-04 0.413E-04 -.176E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.802E+00 0.128E+01 0.266E+01 -.254E-03 -.151E-03 0.255E-03
-.176E+02 0.264E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.554E+00 0.234E+01 -.331E-03 -.249E-03 -.121E-03
0.207E+02 0.408E+02 0.344E+00 -.231E+02 -.428E+02 -.499E+00 0.234E+01 0.200E+01 0.159E+00 -.304E-03 0.193E-03 0.129E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.437E+00 -.265E+01 -.394E-03 -.168E-03 0.246E-03
0.232E+02 -.357E+02 0.963E+02 -.260E+02 0.378E+02 -.104E+03 0.273E+01 -.205E+01 0.752E+01 -.140E-02 0.629E-03 -.160E-02
-.113E+02 -.335E+02 0.359E+02 0.121E+02 0.361E+02 -.375E+02 -.778E+00 -.251E+01 0.159E+01 0.583E-03 -.340E-03 0.797E-04
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.245E+01 0.133E+01 0.587E-04 -.477E-04 0.337E-03
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.509E+00 0.261E+01 0.579E-04 -.543E-03 0.948E-04
-.223E+02 0.180E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 0.154E-03 -.265E-03 -.407E-03
-.433E+01 -.403E+02 -.223E+02 0.407E+01 0.430E+02 0.238E+02 0.247E+00 -.266E+01 -.146E+01 0.267E-03 0.907E-04 -.251E-03
0.280E+02 -.151E+02 -.260E+02 -.306E+02 0.167E+02 0.264E+02 0.258E+01 -.159E+01 -.463E+00 0.164E-03 -.109E-03 0.321E-03
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.344E+01 0.471E+02 -.170E+01 -.256E+00 -.249E+01 0.745E-04 -.238E-03 0.893E-05
0.882E+01 0.443E+02 -.134E+02 -.954E+01 -.473E+02 0.130E+02 0.716E+00 0.295E+01 0.366E+00 0.369E-03 -.321E-03 -.369E-04
0.331E+02 0.701E+02 0.392E+02 -.359E+02 -.762E+02 -.420E+02 0.279E+01 0.610E+01 0.282E+01 0.659E-03 -.112E-02 -.427E-03
0.508E+02 -.478E+02 0.129E+01 -.558E+02 0.530E+02 -.299E+00 0.505E+01 -.512E+01 -.996E+00 -.658E-03 0.442E-03 -.138E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.427E+01 0.151E+02 0.782E-13 0.639E-13 0.116E-12 -.307E+02 0.429E+01 -.151E+02 -.657E-03 -.205E-01 0.600E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79150 5.86134 6.26370 0.044345 -0.007428 -0.007895
11.68118 5.60924 6.56455 -0.027148 0.002523 0.006854
9.41786 5.08600 4.96506 -0.030926 0.026255 0.006055
4.81743 7.24201 6.51674 -0.010449 -0.006619 -0.000394
2.06651 5.98760 5.97778 -0.004515 -0.000710 0.002371
4.45489 4.23704 6.33541 0.001172 0.005771 0.002900
11.10823 5.38759 4.92820 -0.003577 -0.002206 0.000851
13.22619 6.33210 6.91700 -0.005195 0.005917 0.006445
10.72960 4.98452 7.89402 -0.015331 -0.002987 0.002349
5.90976 7.48461 5.28597 0.045307 0.003977 -0.027775
3.92804 8.42690 6.69204 0.010229 -0.003626 -0.000680
5.69624 7.00884 7.69371 0.014742 -0.002483 -0.003172
1.69561 7.43256 5.95589 0.010370 -0.000985 -0.003654
1.32081 5.28851 7.06261 0.004525 -0.000608 -0.007958
1.68802 5.36143 4.67425 0.010709 -0.000008 -0.006974
5.38452 3.96780 5.19718 0.005878 -0.003616 -0.001703
3.30722 3.28415 6.25440 0.008695 -0.005074 0.003389
5.19643 4.02853 7.61414 0.012054 -0.001230 -0.002079
5.55985 7.72438 4.41240 0.011376 -0.004603 0.013836
11.49122 6.61325 4.16259 -0.005158 0.000983 0.000673
11.71942 4.18555 4.28263 -0.012995 -0.002563 0.002876
13.93711 6.57077 5.62045 0.001563 -0.009225 0.010164
14.05118 5.41985 7.75989 -0.014404 0.007599 0.022739
13.10162 7.63925 7.63332 -0.012949 0.004915 -0.004712
9.47418 5.75963 8.12045 -0.013216 -0.006851 -0.004423
11.58793 5.12489 9.11370 -0.014855 -0.000074 0.001437
10.38465 3.54285 7.71439 -0.003703 -0.002857 -0.001690
9.02742 4.23866 4.56592 -0.006467 0.008020 -0.009870
8.71189 5.80578 5.09866 -0.000075 -0.002208 0.000040
-----------------------------------------------------------------------------------
total drift: 0.001682 -0.000396 0.009495
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5014338017 eV
energy without entropy= -134.5168211996 energy(sigma->0) = -134.50656293
d Force =-0.9996132E-03[-0.102E-02,-0.980E-03] d Energy =-0.9611244E-03-0.385E-04
d Force = 0.5534494E-01[ 0.560E-01, 0.547E-01] d Ewald = 0.5534480E-01 0.144E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.553E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.3269
eigenvalue spectrum of G is 31.9458 14.2434 4.3883 4.8644 4.8644 5.0007 2.0876 1.4941 1.4941 2.3324
2.3324 2.5947 1.0508 0.6048 0.6048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5176502E-03 (-0.6302041E-02)
number of electron 64.0000015 magnetization
augmentation part 0.4918708 magnetization
free energy = -0.134501957310E+03 energy without entropy= -0.134517380563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.6706196E-04 (-0.1004730E-03)
number of electron 64.0000015 magnetization
augmentation part 0.4920903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
1.0658
free energy = -0.134502024372E+03 energy without entropy= -0.134517438568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.1233539E-04 (-0.2386801E-05)
number of electron 64.0000015 magnetization
augmentation part 0.4920768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6780
1.0193 2.3366
free energy = -0.134502012037E+03 energy without entropy= -0.134517445820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) : 0.3438772E-06 (-0.3031297E-05)
number of electron 64.0000015 magnetization
augmentation part 0.4920768 magnetization
free energy = -0.134502011693E+03 energy without entropy= -0.134517476008E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3310 2 -71.9463 3 -72.2279 4 -93.2255 5 -92.8974
6 -93.0058 7 -92.7693 8 -92.6896 9 -92.6284 10 -80.0739
11 -40.0957 12 -40.0471 13 -40.1488 14 -40.0007 15 -40.0152
16 -40.1270 17 -40.2601 18 -40.1532 19 -44.4166 20 -39.6854
21 -39.7091 22 -39.9858 23 -39.8295 24 -39.8210 25 -39.7404
26 -39.8026 27 -39.7875 28 -42.9376 29 -42.8436
E-fermi : -5.0892 XC(G=0): -1.8769 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4443 2.00000
2 -20.4006 2.00000
3 -20.0997 2.00000
4 -19.6251 2.00000
5 -13.4901 2.00000
6 -12.9862 2.00000
7 -12.7993 2.00000
8 -12.6895 2.00000
9 -12.1411 2.00000
10 -11.4141 2.00000
11 -11.2438 2.00000
12 -10.7039 2.00000
13 -9.4031 2.00000
14 -9.2726 2.00000
15 -9.0523 2.00000
16 -8.8925 2.00000
17 -8.6653 2.00000
18 -8.4491 2.00000
19 -8.1447 2.00000
20 -8.0446 2.00000
21 -7.7962 2.00000
22 -7.6400 2.00000
23 -7.4102 2.00000
24 -7.3144 2.00000
25 -7.2713 2.00000
26 -7.2127 2.00000
27 -7.1391 2.00000
28 -6.9675 2.00000
29 -6.7979 2.00000
30 -5.7740 2.00001
31 -5.5022 2.01289
32 -5.2522 1.98748
33 -0.5676 -0.00000
34 -0.2936 -0.00000
35 -0.0450 -0.00000
36 0.0433 -0.00000
37 0.1365 -0.00000
38 0.4381 0.00000
39 0.5105 0.00000
40 0.6570 0.00000
41 0.7173 0.00000
42 0.8022 0.00000
43 0.8664 0.00000
44 0.9440 0.00000
45 1.0568 0.00000
46 1.1435 0.00000
47 1.2017 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4441 2.00000
2 -20.4005 2.00000
3 -20.0997 2.00000
4 -19.6251 2.00000
5 -13.4900 2.00000
6 -12.9862 2.00000
7 -12.7993 2.00000
8 -12.6894 2.00000
9 -12.1410 2.00000
10 -11.4138 2.00000
11 -11.2436 2.00000
12 -10.7037 2.00000
13 -9.4030 2.00000
14 -9.2725 2.00000
15 -9.0523 2.00000
16 -8.8924 2.00000
17 -8.6652 2.00000
18 -8.4490 2.00000
19 -8.1446 2.00000
20 -8.0445 2.00000
21 -7.7963 2.00000
22 -7.6401 2.00000
23 -7.4100 2.00000
24 -7.3143 2.00000
25 -7.2713 2.00000
26 -7.2125 2.00000
27 -7.1389 2.00000
28 -6.9673 2.00000
29 -6.7979 2.00000
30 -5.7739 2.00001
31 -5.5019 2.01296
32 -5.2520 1.98710
33 -0.5717 -0.00000
34 -0.2125 -0.00000
35 -0.0397 -0.00000
36 0.0777 -0.00000
37 0.1267 -0.00000
38 0.4512 0.00000
39 0.4892 0.00000
40 0.6599 0.00000
41 0.7399 0.00000
42 0.7961 0.00000
43 0.8930 0.00000
44 0.9361 0.00000
45 0.9686 0.00000
46 1.0192 0.00000
47 1.1224 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4442 2.00000
2 -20.4005 2.00000
3 -20.0997 2.00000
4 -19.6251 2.00000
5 -13.4899 2.00000
6 -12.9862 2.00000
7 -12.7993 2.00000
8 -12.6894 2.00000
9 -12.1410 2.00000
10 -11.4139 2.00000
11 -11.2437 2.00000
12 -10.7038 2.00000
13 -9.4030 2.00000
14 -9.2726 2.00000
15 -9.0523 2.00000
16 -8.8924 2.00000
17 -8.6652 2.00000
18 -8.4490 2.00000
19 -8.1447 2.00000
20 -8.0445 2.00000
21 -7.7961 2.00000
22 -7.6400 2.00000
23 -7.4101 2.00000
24 -7.3144 2.00000
25 -7.2714 2.00000
26 -7.2127 2.00000
27 -7.1391 2.00000
28 -6.9675 2.00000
29 -6.7978 2.00000
30 -5.7736 2.00001
31 -5.5016 2.01301
32 -5.2519 1.98694
33 -0.5746 -0.00000
34 -0.2744 -0.00000
35 0.0041 -0.00000
36 0.0925 -0.00000
37 0.1604 -0.00000
38 0.3688 0.00000
39 0.5391 0.00000
40 0.5985 0.00000
41 0.6925 0.00000
42 0.7546 0.00000
43 0.8821 0.00000
44 0.9784 0.00000
45 1.0319 0.00000
46 1.1486 0.00000
47 1.1766 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4441 2.00000
2 -20.4005 2.00000
3 -20.0997 2.00000
4 -19.6250 2.00000
5 -13.4899 2.00000
6 -12.9862 2.00000
7 -12.7992 2.00000
8 -12.6894 2.00000
9 -12.1410 2.00000
10 -11.4137 2.00000
11 -11.2435 2.00000
12 -10.7036 2.00000
13 -9.4029 2.00000
14 -9.2724 2.00000
15 -9.0522 2.00000
16 -8.8923 2.00000
17 -8.6651 2.00000
18 -8.4490 2.00000
19 -8.1445 2.00000
20 -8.0444 2.00000
21 -7.7963 2.00000
22 -7.6400 2.00000
23 -7.4099 2.00000
24 -7.3143 2.00000
25 -7.2713 2.00000
26 -7.2127 2.00000
27 -7.1390 2.00000
28 -6.9674 2.00000
29 -6.7978 2.00000
30 -5.7736 2.00001
31 -5.5015 2.01303
32 -5.2518 1.98654
33 -0.5779 -0.00000
34 -0.2059 -0.00000
35 0.0010 -0.00000
36 0.1014 -0.00000
37 0.2207 -0.00000
38 0.4160 0.00000
39 0.5021 0.00000
40 0.6121 0.00000
41 0.6724 0.00000
42 0.8339 0.00000
43 0.8514 0.00000
44 0.9416 0.00000
45 1.0081 0.00000
46 1.0216 0.00000
47 1.0762 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.020 0.008 0.007 0.004 -0.004 -0.003
-3.446 1.655 0.029 -0.003 -0.003 -0.004 0.003 0.002
-0.020 0.029 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.008 -0.003 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.007 -0.003 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2145.10305 -224.72950 -237.47457 230.00710 -63.92980 12.47862
Hartree 2490.36283 485.35051 447.44624 131.66176 -50.57757 3.82502
E(xc) -230.20470 -230.93433 -230.84130 0.21182 -0.00904 0.11741
Local -5275.52620 -915.38802 -863.03804 -357.73856 115.84512 -11.01226
n-local 108.55705 106.85909 104.64792 1.34337 0.64208 0.26116
augment -20.32321 -20.08196 -20.94767 0.05928 0.18416 -0.27200
Kinetic 774.00213 790.12955 791.51641 -5.33647 -2.18725 -5.48326
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5597651 -3.3253624 -3.2217228 0.2082996 -0.0322864 -0.0853028
in kB -1.8987026 -2.4665835 -2.3897089 0.1545060 -0.0239484 -0.0632732
external PRESSURE = -2.2516650 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.216E+02 -.152E+02 -.348E+02 -.202E+02 0.153E+02 -.887E-01 -.143E+01 -.137E+00 0.730E-02 -.117E-02 0.234E-02
-.318E+02 -.106E+02 -.257E+02 0.307E+02 0.115E+02 0.245E+02 0.104E+01 -.873E+00 0.127E+01 -.461E-02 0.244E-02 0.188E-02
0.600E+02 0.359E+02 0.600E+02 -.531E+02 -.366E+02 -.533E+02 -.686E+01 0.714E+00 -.677E+01 -.555E-02 0.324E-02 0.836E-02
0.106E+02 -.919E+02 -.995E+02 -.112E+02 0.930E+02 0.102E+03 0.561E+00 -.108E+01 -.217E+01 -.503E-04 -.171E-02 -.475E-03
0.990E+02 -.649E+01 0.233E+02 -.101E+03 0.677E+01 -.234E+02 0.237E+01 -.276E+00 0.667E-01 0.128E-03 0.393E-04 -.478E-03
-.261E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.523E+00 0.204E+01 -.194E+00 0.128E-02 0.104E-02 0.442E-04
-.543E+02 0.218E+01 0.120E+03 0.543E+02 -.255E+01 -.122E+03 0.977E-02 0.359E+00 0.209E+01 -.595E-03 0.122E-02 0.100E-02
-.864E+02 -.599E+02 -.366E+02 0.882E+02 0.602E+02 0.370E+02 -.183E+01 -.308E+00 -.405E+00 -.118E-02 0.843E-03 0.106E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.520E+00 0.622E+00 -.235E+01 -.553E-03 0.911E-03 -.766E-03
-.113E+03 -.955E+02 0.781E+02 0.149E+03 0.903E+02 -.650E+02 -.352E+02 0.513E+01 -.132E+02 -.154E-02 0.104E-02 -.870E-02
0.197E+02 -.457E+02 -.141E+02 -.215E+02 0.482E+02 0.145E+02 0.184E+01 -.249E+01 -.384E+00 -.148E-05 -.264E-04 -.138E-03
-.206E+02 -.692E+01 -.456E+02 0.225E+02 0.644E+01 0.481E+02 -.188E+01 0.478E+00 -.251E+01 -.383E-05 -.374E-03 0.584E-04
0.182E+02 -.382E+02 0.417E+01 -.190E+02 0.412E+02 -.422E+01 0.797E+00 -.299E+01 0.454E-01 0.228E-04 0.402E-04 -.141E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.226E+01 0.610E-04 -.949E-04 0.150E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.800E+00 0.127E+01 0.266E+01 0.588E-04 0.186E-05 -.178E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.554E+00 0.234E+01 0.188E-03 0.936E-04 0.163E-03
0.208E+02 0.408E+02 0.333E+00 -.231E+02 -.428E+02 -.487E+00 0.234E+01 0.200E+01 0.158E+00 0.852E-04 -.154E-03 -.388E-04
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.437E+00 -.265E+01 0.215E-03 0.116E-03 -.112E-03
0.233E+02 -.358E+02 0.963E+02 -.260E+02 0.378E+02 -.104E+03 0.274E+01 -.205E+01 0.753E+01 0.277E-03 -.242E-03 0.352E-03
-.113E+02 -.335E+02 0.359E+02 0.121E+02 0.360E+02 -.375E+02 -.779E+00 -.251E+01 0.160E+01 -.150E-03 0.211E-03 0.118E-03
-.203E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.245E+01 0.133E+01 0.130E-03 -.272E-04 -.770E-04
-.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.505E+00 0.261E+01 -.229E-03 0.295E-03 -.560E-04
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.188E+01 -.175E+01 -.201E-03 0.781E-04 0.204E-03
-.432E+01 -.404E+02 -.223E+02 0.406E+01 0.430E+02 0.237E+02 0.248E+00 -.267E+01 -.145E+01 -.243E-03 -.163E-03 0.158E-03
0.280E+02 -.151E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.461E+00 0.290E-04 0.158E-04 -.182E-03
-.124E+02 0.369E+01 -.447E+02 0.141E+02 -.343E+01 0.471E+02 -.170E+01 -.257E+00 -.249E+01 -.114E-04 0.124E-03 -.372E-04
0.879E+01 0.443E+02 -.134E+02 -.951E+01 -.473E+02 0.130E+02 0.714E+00 0.295E+01 0.367E+00 -.185E-03 0.188E-03 0.188E-04
0.331E+02 0.700E+02 0.394E+02 -.359E+02 -.761E+02 -.423E+02 0.279E+01 0.609E+01 0.284E+01 -.421E-03 0.404E-03 0.653E-03
0.507E+02 -.479E+02 0.136E+01 -.558E+02 0.530E+02 -.369E+00 0.504E+01 -.513E+01 -.989E+00 0.370E-03 -.497E-03 0.472E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.432E+01 0.152E+02 0.995E-13 -.426E-13 -.657E-13 -.307E+02 0.431E+01 -.152E+02 -.539E-02 0.786E-02 0.564E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79275 5.86084 6.26434 0.030128 -0.011767 -0.010942
11.68046 5.60936 6.56479 -0.027637 -0.001855 0.007312
9.41677 5.08625 4.96655 -0.017810 0.024217 -0.002429
4.81822 7.24157 6.51633 -0.005397 0.005880 0.000455
2.06783 5.98724 5.97772 0.000283 0.002465 -0.003296
4.45645 4.23659 6.33560 -0.000771 0.005736 0.004006
11.10739 5.38772 4.92853 -0.008772 -0.006992 0.004206
13.22495 6.33247 6.91786 0.004263 0.006394 0.003633
10.72819 4.98442 7.89401 -0.017854 -0.010089 -0.003132
5.90939 7.48496 5.28472 0.047015 -0.001309 -0.013424
3.92899 8.42667 6.69225 0.010195 -0.006376 0.000151
5.69836 7.00886 7.69251 0.013260 -0.002507 -0.004000
1.69745 7.43236 5.95575 0.009545 -0.001185 -0.003246
1.32127 5.28828 7.06198 0.003815 -0.001545 -0.006609
1.68998 5.36149 4.67358 0.010910 0.000541 -0.004094
5.38564 3.96750 5.19702 0.005424 -0.003072 -0.002406
3.30897 3.28334 6.25493 0.009001 -0.003415 0.003973
5.19891 4.02819 7.61388 0.010107 -0.000937 -0.002744
5.55940 7.72471 4.41135 0.006970 -0.002382 0.007287
11.49068 6.61291 4.16268 -0.003717 0.003857 -0.001036
11.71776 4.18520 4.28296 -0.012432 -0.001716 0.003309
13.93786 6.56934 5.62159 -0.001908 -0.010205 0.014971
14.04908 5.42154 7.76315 -0.014115 0.007222 0.021683
13.09967 7.64054 7.63206 -0.012587 0.007659 -0.003578
9.47230 5.75872 8.11968 -0.013692 -0.005206 -0.003677
11.58591 5.12516 9.11381 -0.013050 0.000559 0.004287
10.38412 3.54240 7.71402 -0.002771 0.000457 -0.000660
9.02645 4.24032 4.56433 -0.006786 0.006455 -0.010340
8.71129 5.80667 5.09905 -0.001617 -0.000886 0.000341
-----------------------------------------------------------------------------------
total drift: 0.000949 -0.002849 0.006635
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5020116930 eV
energy without entropy= -134.5174760079 energy(sigma->0) = -134.50716646
d Force = 0.5778140E-03[ 0.538E-03, 0.617E-03] d Energy = 0.5778914E-03-0.774E-07
d Force =-0.1050108E+00[-0.104E+00,-0.106E+00] d Ewald =-0.1050107E+00-0.540E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.443E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.0212
eigenvalue spectrum of G is 27.3597 13.4416 6.6109 6.6109 5.1048 2.1710 3.2156 3.2156 2.0938 2.0938
0.1228 0.7120 0.7120 1.0557 0.7973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6068469E-04 (-0.1975129E-01)
number of electron 64.0000017 magnetization
augmentation part 0.4920745 magnetization
free energy = -0.134502072722E+03 energy without entropy= -0.134517456500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.2483018E-03 (-0.3275228E-03)
number of electron 64.0000017 magnetization
augmentation part 0.4920372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8363
0.8363
free energy = -0.134502321023E+03 energy without entropy= -0.134517684465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2671045E-04 (-0.6691090E-05)
number of electron 64.0000017 magnetization
augmentation part 0.4921127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
1.0283 1.9618
free energy = -0.134502294313E+03 energy without entropy= -0.134517659034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) : 0.3092629E-05 (-0.7888377E-05)
number of electron 64.0000017 magnetization
augmentation part 0.4921127 magnetization
free energy = -0.134502291220E+03 energy without entropy= -0.134517686458E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3325 2 -71.9470 3 -72.2288 4 -93.2261 5 -92.8972
6 -93.0066 7 -92.7681 8 -92.6899 9 -92.6297 10 -80.0701
11 -40.0976 12 -40.0478 13 -40.1475 14 -39.9988 15 -40.0159
16 -40.1276 17 -40.2617 18 -40.1529 19 -44.4144 20 -39.6822
21 -39.7081 22 -39.9863 23 -39.8296 24 -39.8202 25 -39.7423
26 -39.8020 27 -39.7914 28 -42.9357 29 -42.8438
E-fermi : -5.0876 XC(G=0): -1.8737 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4414 2.00000
2 -20.3985 2.00000
3 -20.1017 2.00000
4 -19.6241 2.00000
5 -13.4889 2.00000
6 -12.9861 2.00000
7 -12.7998 2.00000
8 -12.6892 2.00000
9 -12.1407 2.00000
10 -11.4153 2.00000
11 -11.2450 2.00000
12 -10.7038 2.00000
13 -9.4054 2.00000
14 -9.2724 2.00000
15 -9.0522 2.00000
16 -8.8918 2.00000
17 -8.6656 2.00000
18 -8.4488 2.00000
19 -8.1444 2.00000
20 -8.0433 2.00000
21 -7.7965 2.00000
22 -7.6397 2.00000
23 -7.4105 2.00000
24 -7.3152 2.00000
25 -7.2709 2.00000
26 -7.2139 2.00000
27 -7.1402 2.00000
28 -6.9674 2.00000
29 -6.7965 2.00000
30 -5.7751 2.00001
31 -5.5019 2.01262
32 -5.2507 1.98776
33 -0.5670 -0.00000
34 -0.2930 -0.00000
35 -0.0449 -0.00000
36 0.0442 -0.00000
37 0.1374 -0.00000
38 0.4380 0.00000
39 0.5121 0.00000
40 0.6579 0.00000
41 0.7188 0.00000
42 0.8024 0.00000
43 0.8668 0.00000
44 0.9448 0.00000
45 1.0573 0.00000
46 1.1424 0.00000
47 1.2029 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4413 2.00000
2 -20.3984 2.00000
3 -20.1016 2.00000
4 -19.6241 2.00000
5 -13.4888 2.00000
6 -12.9861 2.00000
7 -12.7998 2.00000
8 -12.6892 2.00000
9 -12.1406 2.00000
10 -11.4150 2.00000
11 -11.2448 2.00000
12 -10.7036 2.00000
13 -9.4052 2.00000
14 -9.2723 2.00000
15 -9.0521 2.00000
16 -8.8917 2.00000
17 -8.6655 2.00000
18 -8.4488 2.00000
19 -8.1443 2.00000
20 -8.0433 2.00000
21 -7.7966 2.00000
22 -7.6397 2.00000
23 -7.4103 2.00000
24 -7.3151 2.00000
25 -7.2708 2.00000
26 -7.2138 2.00000
27 -7.1400 2.00000
28 -6.9672 2.00000
29 -6.7966 2.00000
30 -5.7750 2.00001
31 -5.5016 2.01268
32 -5.2506 1.98737
33 -0.5712 -0.00000
34 -0.2122 -0.00000
35 -0.0394 -0.00000
36 0.0783 -0.00000
37 0.1275 -0.00000
38 0.4533 0.00000
39 0.4889 0.00000
40 0.6606 0.00000
41 0.7417 0.00000
42 0.7962 0.00000
43 0.8939 0.00000
44 0.9370 0.00000
45 0.9695 0.00000
46 1.0196 0.00000
47 1.1254 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4414 2.00000
2 -20.3984 2.00000
3 -20.1016 2.00000
4 -19.6241 2.00000
5 -13.4887 2.00000
6 -12.9861 2.00000
7 -12.7998 2.00000
8 -12.6892 2.00000
9 -12.1406 2.00000
10 -11.4152 2.00000
11 -11.2449 2.00000
12 -10.7037 2.00000
13 -9.4052 2.00000
14 -9.2724 2.00000
15 -9.0521 2.00000
16 -8.8916 2.00000
17 -8.6655 2.00000
18 -8.4488 2.00000
19 -8.1444 2.00000
20 -8.0433 2.00000
21 -7.7964 2.00000
22 -7.6397 2.00000
23 -7.4104 2.00000
24 -7.3152 2.00000
25 -7.2709 2.00000
26 -7.2140 2.00000
27 -7.1401 2.00000
28 -6.9673 2.00000
29 -6.7965 2.00000
30 -5.7747 2.00001
31 -5.5013 2.01273
32 -5.2505 1.98721
33 -0.5740 -0.00000
34 -0.2741 -0.00000
35 0.0043 -0.00000
36 0.0926 -0.00000
37 0.1614 -0.00000
38 0.3710 0.00000
39 0.5404 0.00000
40 0.5988 0.00000
41 0.6929 0.00000
42 0.7556 0.00000
43 0.8841 0.00000
44 0.9787 0.00000
45 1.0326 0.00000
46 1.1479 0.00000
47 1.1782 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4412 2.00000
2 -20.3984 2.00000
3 -20.1016 2.00000
4 -19.6240 2.00000
5 -13.4887 2.00000
6 -12.9861 2.00000
7 -12.7997 2.00000
8 -12.6892 2.00000
9 -12.1406 2.00000
10 -11.4149 2.00000
11 -11.2447 2.00000
12 -10.7034 2.00000
13 -9.4052 2.00000
14 -9.2722 2.00000
15 -9.0521 2.00000
16 -8.8915 2.00000
17 -8.6654 2.00000
18 -8.4487 2.00000
19 -8.1442 2.00000
20 -8.0432 2.00000
21 -7.7966 2.00000
22 -7.6397 2.00000
23 -7.4102 2.00000
24 -7.3151 2.00000
25 -7.2708 2.00000
26 -7.2140 2.00000
27 -7.1400 2.00000
28 -6.9672 2.00000
29 -6.7965 2.00000
30 -5.7747 2.00001
31 -5.5012 2.01276
32 -5.2503 1.98681
33 -0.5774 -0.00000
34 -0.2059 -0.00000
35 0.0011 -0.00000
36 0.1018 -0.00000
37 0.2209 -0.00000
38 0.4182 0.00000
39 0.5038 0.00000
40 0.6132 0.00000
41 0.6732 0.00000
42 0.8350 0.00000
43 0.8513 0.00000
44 0.9423 0.00000
45 1.0084 0.00000
46 1.0246 0.00000
47 1.0766 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.528 -3.447 -0.021 0.011 0.007 0.004 -0.005 -0.003
-3.447 1.656 0.030 -0.006 -0.003 -0.004 0.003 0.002
-0.021 0.030 2.363 0.013 0.024 -0.433 -0.008 -0.006
0.011 -0.006 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.007 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.95431 -224.77078 -237.64234 229.94315 -63.62910 12.62143
Hartree 2489.93615 485.25662 447.57788 131.53405 -50.40227 3.97244
E(xc) -230.20234 -230.93206 -230.84025 0.21274 -0.00885 0.11627
Local -5274.89621 -915.26064 -863.05806 -357.49737 115.39288 -11.36694
n-local 108.56834 106.85768 104.63436 1.33615 0.65182 0.26674
augment -20.32576 -20.08175 -20.94684 0.05765 0.18125 -0.27005
Kinetic 773.92283 790.12159 791.55793 -5.38506 -2.21488 -5.42451
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5733898 -3.3400571 -3.2480208 0.2013150 -0.0291411 -0.0846201
in kB -1.9088087 -2.4774832 -2.4092154 0.1493252 -0.0216154 -0.0627669
external PRESSURE = -2.2651691 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.216E+02 -.149E+02 -.348E+02 -.201E+02 0.150E+02 -.970E-01 -.144E+01 -.764E-01 0.115E-02 -.103E-02 -.268E-02
-.316E+02 -.107E+02 -.257E+02 0.306E+02 0.116E+02 0.245E+02 0.105E+01 -.896E+00 0.128E+01 -.191E-02 -.466E-04 0.301E-02
0.598E+02 0.356E+02 0.607E+02 -.530E+02 -.362E+02 -.542E+02 -.689E+01 0.583E+00 -.643E+01 -.108E-02 0.314E-04 0.684E-03
0.108E+02 -.918E+02 -.995E+02 -.114E+02 0.929E+02 0.102E+03 0.553E+00 -.108E+01 -.218E+01 0.289E-02 -.117E-02 -.167E-02
0.991E+02 -.648E+01 0.233E+02 -.101E+03 0.676E+01 -.234E+02 0.236E+01 -.277E+00 0.739E-01 0.136E-02 -.620E-03 -.601E-05
-.261E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.507E+00 0.204E+01 -.203E+00 0.566E-03 0.528E-03 -.342E-03
-.544E+02 0.219E+01 0.120E+03 0.544E+02 -.256E+01 -.122E+03 0.945E-02 0.373E+00 0.209E+01 -.910E-03 -.747E-03 0.117E-02
-.864E+02 -.598E+02 -.366E+02 0.882E+02 0.601E+02 0.370E+02 -.185E+01 -.311E+00 -.406E+00 0.989E-03 0.853E-04 0.146E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.520E+00 0.640E+00 -.235E+01 -.148E-02 -.119E-02 0.128E-02
-.113E+03 -.956E+02 0.779E+02 0.149E+03 0.906E+02 -.647E+02 -.352E+02 0.504E+01 -.132E+02 0.591E-02 -.252E-02 0.102E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.184E+01 -.249E+01 -.384E+00 0.174E-03 -.145E-03 0.339E-04
-.205E+02 -.689E+01 -.456E+02 0.224E+02 0.641E+01 0.482E+02 -.188E+01 0.480E+00 -.252E+01 0.436E-03 -.250E-04 -.614E-03
0.183E+02 -.382E+02 0.417E+01 -.190E+02 0.412E+02 -.422E+01 0.798E+00 -.298E+01 0.445E-01 0.126E-03 -.165E-03 0.630E-04
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.225E+01 -.613E-04 -.197E-04 0.786E-04
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.802E+00 0.127E+01 0.266E+01 0.337E-03 -.809E-04 0.226E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.558E+00 0.233E+01 -.693E-04 0.413E-03 0.251E-03
0.208E+02 0.408E+02 0.313E+00 -.231E+02 -.428E+02 -.466E+00 0.234E+01 0.200E+01 0.157E+00 0.267E-03 -.215E-04 -.664E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.434E+00 -.265E+01 0.259E-03 -.204E-03 -.209E-03
0.232E+02 -.356E+02 0.964E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.753E+01 0.794E-03 -.585E-03 0.202E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.779E+00 -.250E+01 0.160E+01 -.117E-03 0.194E-04 0.226E-03
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 -.441E-04 -.330E-03 0.192E-04
-.190E+02 -.146E+02 0.281E+02 0.204E+02 0.151E+02 -.307E+02 -.143E+01 -.505E+00 0.261E+01 0.207E-03 0.151E-03 0.369E-04
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.175E+01 0.232E-03 0.132E-03 -.185E-04
-.434E+01 -.403E+02 -.223E+02 0.408E+01 0.430E+02 0.237E+02 0.248E+00 -.267E+01 -.145E+01 0.561E-04 -.791E-04 0.904E-04
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.158E+01 -.464E+00 0.341E-04 -.201E-03 -.166E-03
-.124E+02 0.369E+01 -.446E+02 0.141E+02 -.343E+01 0.471E+02 -.170E+01 -.257E+00 -.249E+01 -.236E-03 -.170E-03 -.157E-03
0.879E+01 0.443E+02 -.134E+02 -.950E+01 -.473E+02 0.130E+02 0.712E+00 0.296E+01 0.367E+00 -.307E-03 0.209E-04 0.200E-03
0.331E+02 0.702E+02 0.391E+02 -.359E+02 -.763E+02 -.419E+02 0.279E+01 0.610E+01 0.280E+01 -.216E-03 -.183E-03 0.551E-03
0.508E+02 -.478E+02 0.110E+01 -.558E+02 0.529E+02 -.839E-01 0.505E+01 -.511E+01 -.102E+01 -.275E-03 -.124E-03 0.608E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.413E+01 0.150E+02 0.426E-13 0.568E-13 0.122E-12 -.308E+02 0.413E+01 -.150E+02 0.909E-02 -.827E-02 0.162E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79340 5.86125 6.26217 0.040549 -0.012081 -0.002607
11.67920 5.60992 6.56487 -0.023513 -0.000789 0.011042
9.41654 5.08811 4.96192 -0.035260 0.010985 0.011458
4.81855 7.24193 6.51662 -0.002085 0.001493 -0.004615
2.06864 5.98713 5.97653 -0.013052 0.005761 -0.000411
4.45644 4.23682 6.33497 0.007898 0.007123 0.004279
11.10705 5.38827 4.92827 -0.003329 -0.001248 -0.000518
13.22440 6.33195 6.91879 -0.003402 0.008824 0.004953
10.72745 4.98416 7.89424 -0.008546 0.000887 -0.000857
5.91135 7.48607 5.28644 0.033449 -0.003835 -0.030030
3.92946 8.42695 6.69240 0.007962 -0.004663 0.000313
5.69798 7.00832 7.69299 0.012935 -0.002446 -0.000934
1.69786 7.43225 5.95497 0.010092 -0.002164 -0.003789
1.32234 5.28788 7.06120 0.006239 0.000936 -0.010120
1.69016 5.36156 4.67265 0.011054 -0.000173 -0.006220
5.38622 3.96561 5.19712 0.003419 -0.000947 -0.001304
3.30865 3.28433 6.25497 0.005941 -0.006500 0.003145
5.19849 4.02947 7.61383 0.009498 -0.000528 -0.004648
5.56166 7.72399 4.41225 0.010472 -0.003400 0.012891
11.49094 6.61327 4.16194 -0.002699 0.000981 0.003033
11.71791 4.18549 4.28392 -0.012251 -0.002682 0.001280
13.93817 6.56851 5.62316 -0.000738 -0.009912 0.011949
14.04731 5.42062 7.76477 -0.013134 0.006588 0.020865
13.09941 7.64016 7.63305 -0.012123 0.006232 -0.005097
9.47121 5.75771 8.12131 -0.012685 -0.005295 -0.006617
11.58593 5.12520 9.11373 -0.015670 -0.000320 0.001629
10.38414 3.54241 7.71401 -0.004756 -0.006199 -0.002611
9.02574 4.23955 4.56520 -0.000781 0.016724 -0.005072
8.70993 5.80672 5.09877 0.004517 -0.003351 -0.001387
-----------------------------------------------------------------------------------
total drift: -0.008051 -0.013609 0.018658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5022912203 eV
energy without entropy= -134.5176864581 energy(sigma->0) = -134.50742297
d Force = 0.2469287E-03[ 0.148E-03, 0.346E-03] d Energy = 0.2795273E-03-0.326E-04
d Force = 0.3577855E+00[ 0.362E+00, 0.354E+00] d Ewald = 0.3577860E+00-0.421E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.479E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.7245
eigenvalue spectrum of G is 27.2189 11.1843 7.9326 5.2796 5.2796 1.8251 1.0118 2.6109 1.5894 1.5894
1.7331 1.1806 1.1806 0.5773 0.6746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2868463E-03 (-0.2442089E-02)
number of electron 64.0000016 magnetization
augmentation part 0.4918424 magnetization
free energy = -0.134502581159E+03 energy without entropy= -0.134517975812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.3017435E-04 (-0.4317113E-04)
number of electron 64.0000016 magnetization
augmentation part 0.4920255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
0.9331
free energy = -0.134502611334E+03 energy without entropy= -0.134517974324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 361
total energy-change (2. order) : 0.4127722E-05 (-0.1103687E-05)
number of electron 64.0000016 magnetization
augmentation part 0.4920255 magnetization
free energy = -0.134502607206E+03 energy without entropy= -0.134517976065E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3314 2 -71.9454 3 -72.2297 4 -93.2263 5 -92.8972
6 -93.0061 7 -92.7679 8 -92.6897 9 -92.6300 10 -80.0770
11 -40.0972 12 -40.0473 13 -40.1496 14 -39.9983 15 -40.0150
16 -40.1286 17 -40.2586 18 -40.1555 19 -44.4168 20 -39.6813
21 -39.7070 22 -39.9865 23 -39.8274 24 -39.8217 25 -39.7453
26 -39.8014 27 -39.7913 28 -42.9375 29 -42.8431
E-fermi : -5.0877 XC(G=0): -1.8732 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4464 2.00000
2 -20.3993 2.00000
3 -20.1000 2.00000
4 -19.6234 2.00000
5 -13.4905 2.00000
6 -12.9863 2.00000
7 -12.7994 2.00000
8 -12.6893 2.00000
9 -12.1414 2.00000
10 -11.4145 2.00000
11 -11.2451 2.00000
12 -10.7048 2.00000
13 -9.4047 2.00000
14 -9.2722 2.00000
15 -9.0523 2.00000
16 -8.8918 2.00000
17 -8.6665 2.00000
18 -8.4483 2.00000
19 -8.1458 2.00000
20 -8.0433 2.00000
21 -7.7971 2.00000
22 -7.6398 2.00000
23 -7.4104 2.00000
24 -7.3159 2.00000
25 -7.2711 2.00000
26 -7.2137 2.00000
27 -7.1408 2.00000
28 -6.9676 2.00000
29 -6.7987 2.00000
30 -5.7745 2.00001
31 -5.5024 2.01251
32 -5.2508 1.98786
33 -0.5678 -0.00000
34 -0.2935 -0.00000
35 -0.0450 -0.00000
36 0.0447 -0.00000
37 0.1371 -0.00000
38 0.4380 0.00000
39 0.5122 0.00000
40 0.6576 0.00000
41 0.7181 0.00000
42 0.8028 0.00000
43 0.8669 0.00000
44 0.9438 0.00000
45 1.0575 0.00000
46 1.1427 0.00000
47 1.2032 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4462 2.00000
2 -20.3992 2.00000
3 -20.0999 2.00000
4 -19.6234 2.00000
5 -13.4904 2.00000
6 -12.9863 2.00000
7 -12.7993 2.00000
8 -12.6893 2.00000
9 -12.1413 2.00000
10 -11.4143 2.00000
11 -11.2450 2.00000
12 -10.7046 2.00000
13 -9.4046 2.00000
14 -9.2720 2.00000
15 -9.0523 2.00000
16 -8.8918 2.00000
17 -8.6663 2.00000
18 -8.4483 2.00000
19 -8.1456 2.00000
20 -8.0433 2.00000
21 -7.7972 2.00000
22 -7.6398 2.00000
23 -7.4102 2.00000
24 -7.3158 2.00000
25 -7.2710 2.00000
26 -7.2136 2.00000
27 -7.1406 2.00000
28 -6.9674 2.00000
29 -6.7987 2.00000
30 -5.7743 2.00001
31 -5.5021 2.01258
32 -5.2506 1.98748
33 -0.5720 -0.00000
34 -0.2126 -0.00000
35 -0.0397 -0.00000
36 0.0782 -0.00000
37 0.1278 -0.00000
38 0.4527 0.00000
39 0.4889 0.00000
40 0.6605 0.00000
41 0.7416 0.00000
42 0.7973 0.00000
43 0.8936 0.00000
44 0.9373 0.00000
45 0.9707 0.00000
46 1.0191 0.00000
47 1.1245 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4463 2.00000
2 -20.3992 2.00000
3 -20.0999 2.00000
4 -19.6234 2.00000
5 -13.4903 2.00000
6 -12.9863 2.00000
7 -12.7993 2.00000
8 -12.6893 2.00000
9 -12.1413 2.00000
10 -11.4144 2.00000
11 -11.2450 2.00000
12 -10.7047 2.00000
13 -9.4046 2.00000
14 -9.2721 2.00000
15 -9.0523 2.00000
16 -8.8917 2.00000
17 -8.6664 2.00000
18 -8.4483 2.00000
19 -8.1457 2.00000
20 -8.0432 2.00000
21 -7.7970 2.00000
22 -7.6398 2.00000
23 -7.4103 2.00000
24 -7.3159 2.00000
25 -7.2711 2.00000
26 -7.2138 2.00000
27 -7.1408 2.00000
28 -6.9676 2.00000
29 -6.7986 2.00000
30 -5.7741 2.00001
31 -5.5019 2.01263
32 -5.2506 1.98732
33 -0.5748 -0.00000
34 -0.2745 -0.00000
35 0.0040 -0.00000
36 0.0929 -0.00000
37 0.1614 -0.00000
38 0.3700 0.00000
39 0.5410 0.00000
40 0.5992 0.00000
41 0.6927 0.00000
42 0.7551 0.00000
43 0.8837 0.00000
44 0.9802 0.00000
45 1.0324 0.00000
46 1.1483 0.00000
47 1.1776 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4462 2.00000
2 -20.3992 2.00000
3 -20.0999 2.00000
4 -19.6234 2.00000
5 -13.4903 2.00000
6 -12.9862 2.00000
7 -12.7992 2.00000
8 -12.6893 2.00000
9 -12.1412 2.00000
10 -11.4142 2.00000
11 -11.2449 2.00000
12 -10.7045 2.00000
13 -9.4045 2.00000
14 -9.2719 2.00000
15 -9.0522 2.00000
16 -8.8916 2.00000
17 -8.6663 2.00000
18 -8.4483 2.00000
19 -8.1455 2.00000
20 -8.0432 2.00000
21 -7.7972 2.00000
22 -7.6398 2.00000
23 -7.4101 2.00000
24 -7.3158 2.00000
25 -7.2710 2.00000
26 -7.2138 2.00000
27 -7.1406 2.00000
28 -6.9675 2.00000
29 -6.7986 2.00000
30 -5.7741 2.00001
31 -5.5018 2.01265
32 -5.2504 1.98692
33 -0.5782 -0.00000
34 -0.2061 -0.00000
35 0.0008 -0.00000
36 0.1019 -0.00000
37 0.2211 -0.00000
38 0.4168 0.00000
39 0.5030 0.00000
40 0.6137 0.00000
41 0.6735 0.00000
42 0.8346 0.00000
43 0.8515 0.00000
44 0.9432 0.00000
45 1.0089 0.00000
46 1.0248 0.00000
47 1.0772 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.528 -3.447 -0.021 0.009 0.007 0.004 -0.005 -0.003
-3.447 1.656 0.029 -0.003 -0.003 -0.004 0.003 0.002
-0.021 0.029 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.009 -0.003 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.007 -0.003 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.71192 -224.63629 -237.41160 229.79660 -63.73161 12.66564
Hartree 2489.86878 485.41989 447.64790 131.45331 -50.49592 4.00404
E(xc) -230.20129 -230.93162 -230.83864 0.21311 -0.00867 0.11725
Local -5274.59745 -915.56865 -863.32423 -357.27970 115.59825 -11.41695
n-local 108.55712 106.86052 104.63920 1.32498 0.65177 0.26153
augment -20.32364 -20.08040 -20.94648 0.05852 0.18143 -0.27045
Kinetic 773.95366 790.14231 791.53979 -5.36983 -2.21923 -5.44844
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5616115 -3.3249537 -3.2247629 0.1969952 -0.0239690 -0.0873837
in kB -1.9000722 -2.4662803 -2.3919639 0.1461209 -0.0177790 -0.0648167
external PRESSURE = -2.2527721 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
-----------------------------------------------------------------------------------------------
0.350E+02 0.216E+02 -.150E+02 -.348E+02 -.201E+02 0.151E+02 -.904E-01 -.144E+01 -.100E+00 -.162E-01 0.107E-01 -.732E-02
-.317E+02 -.107E+02 -.258E+02 0.307E+02 0.116E+02 0.245E+02 0.104E+01 -.886E+00 0.127E+01 0.105E-01 0.159E-03 -.254E-02
0.598E+02 0.357E+02 0.605E+02 -.530E+02 -.363E+02 -.539E+02 -.689E+01 0.637E+00 -.654E+01 0.113E-01 0.637E-02 -.260E-01
0.108E+02 -.918E+02 -.996E+02 -.114E+02 0.929E+02 0.102E+03 0.550E+00 -.109E+01 -.217E+01 -.356E-02 0.191E-02 0.124E-02
0.991E+02 -.649E+01 0.233E+02 -.101E+03 0.676E+01 -.234E+02 0.237E+01 -.284E+00 0.726E-01 -.161E-02 0.110E-02 0.185E-03
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.516E+00 0.204E+01 -.204E+00 -.386E-02 0.332E-03 -.342E-03
-.545E+02 0.219E+01 0.120E+03 0.544E+02 -.257E+01 -.122E+03 0.786E-02 0.371E+00 0.209E+01 0.291E-02 0.900E-03 -.246E-02
-.864E+02 -.598E+02 -.366E+02 0.883E+02 0.601E+02 0.370E+02 -.184E+01 -.314E+00 -.404E+00 0.274E-02 -.157E-02 -.153E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.524E+00 0.635E+00 -.235E+01 0.355E-02 0.834E-04 0.175E-02
-.113E+03 -.956E+02 0.780E+02 0.149E+03 0.906E+02 -.648E+02 -.352E+02 0.506E+01 -.132E+02 0.670E-03 0.802E-02 0.184E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.385E+00 -.925E-03 0.169E-03 0.723E-04
-.205E+02 -.690E+01 -.456E+02 0.224E+02 0.642E+01 0.481E+02 -.188E+01 0.480E+00 -.251E+01 -.153E-02 0.389E-03 0.606E-03
0.183E+02 -.382E+02 0.417E+01 -.191E+02 0.412E+02 -.421E+01 0.798E+00 -.299E+01 0.444E-01 -.118E-02 -.794E-04 0.116E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.146E+01 -.225E+01 -.120E-02 0.470E-03 -.143E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.801E+00 0.127E+01 0.266E+01 -.137E-02 0.356E-03 0.676E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.558E+00 0.234E+01 -.684E-03 0.117E-03 -.464E-03
0.208E+02 0.408E+02 0.308E+00 -.231E+02 -.428E+02 -.460E+00 0.234E+01 0.200E+01 0.157E+00 -.126E-02 0.676E-03 -.358E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 -.131E-02 0.360E-03 0.762E-03
0.232E+02 -.356E+02 0.964E+02 -.260E+02 0.377E+02 -.104E+03 0.273E+01 -.204E+01 0.753E+01 -.107E-02 0.847E-03 -.634E-03
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.635E-03 -.827E-04 -.745E-04
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 0.112E-02 0.563E-03 -.188E-03
-.190E+02 -.146E+02 0.281E+02 0.205E+02 0.151E+02 -.307E+02 -.143E+01 -.503E+00 0.261E+01 0.493E-03 0.356E-03 -.309E-03
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.198E+02 0.299E+02 -.171E+01 0.188E+01 -.175E+01 0.157E-02 -.620E-03 -.170E-02
-.434E+01 -.404E+02 -.222E+02 0.408E+01 0.430E+02 0.237E+02 0.248E+00 -.267E+01 -.145E+01 0.138E-02 -.913E-03 0.632E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.464E+00 0.110E-02 0.686E-03 0.980E-03
-.124E+02 0.369E+01 -.446E+02 0.141E+02 -.343E+01 0.471E+02 -.170E+01 -.258E+00 -.249E+01 0.126E-02 -.733E-04 -.915E-04
0.877E+01 0.443E+02 -.134E+02 -.948E+01 -.473E+02 0.130E+02 0.711E+00 0.296E+01 0.367E+00 0.101E-02 -.509E-04 0.496E-03
0.331E+02 0.701E+02 0.392E+02 -.359E+02 -.762E+02 -.420E+02 0.279E+01 0.610E+01 0.281E+01 0.112E-02 -.489E-03 -.221E-02
0.507E+02 -.478E+02 0.116E+01 -.558E+02 0.529E+02 -.153E+00 0.504E+01 -.512E+01 -.101E+01 0.207E-03 0.100E-02 -.211E-02
-----------------------------------------------------------------------------------------------
0.308E+02 -.422E+01 0.151E+02 0.000E+00 0.142E-13 0.917E-13 -.308E+02 0.418E+01 -.151E+02 0.571E-02 0.317E-01 -.226E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79417 5.86083 6.26257 0.040582 -0.004836 -0.006623
11.67872 5.60993 6.56505 -0.029632 0.000528 0.012112
9.41600 5.08788 4.96323 -0.037890 0.027258 0.007002
4.81935 7.24192 6.51624 -0.006379 -0.005256 0.002068
2.06925 5.98721 5.97646 -0.006402 -0.002762 0.000926
4.45742 4.23664 6.33519 -0.000492 0.004539 0.001381
11.10657 5.38824 4.92852 -0.003885 -0.003959 -0.000179
13.22366 6.33243 6.91892 -0.000561 0.002777 0.009060
10.72650 4.98416 7.89424 -0.002880 -0.003319 -0.004033
5.91138 7.48584 5.28574 0.043336 0.003116 -0.031822
3.93008 8.42664 6.69241 0.007701 -0.003877 0.000200
5.69919 7.00831 7.69253 0.011732 -0.002101 -0.003350
1.69888 7.43210 5.95493 0.008568 0.002319 -0.003686
1.32299 5.28778 7.06095 0.004505 0.000496 -0.009276
1.69117 5.36155 4.67240 0.010740 0.000395 -0.004868
5.38667 3.96558 5.19701 0.004768 -0.001831 -0.001971
3.30944 3.28385 6.25531 0.010196 -0.003831 0.003916
5.19963 4.02912 7.61361 0.011694 -0.001374 -0.001028
5.56148 7.72412 4.41174 0.011665 -0.004390 0.015613
11.49067 6.61309 4.16204 -0.003574 0.000807 0.003091
11.71705 4.18534 4.28396 -0.012449 -0.003158 0.002017
13.93821 6.56783 5.62367 -0.000690 -0.009712 0.010322
14.04597 5.42145 7.76615 -0.014228 0.008488 0.019973
13.09844 7.64100 7.63221 -0.012996 0.008119 -0.004301
9.47023 5.75748 8.12074 -0.015287 -0.004629 -0.005749
11.58483 5.12530 9.11381 -0.016983 -0.000428 0.002316
10.38375 3.54214 7.71386 -0.005382 -0.003745 -0.001722
9.02503 4.24058 4.56446 -0.003939 0.008665 -0.008806
8.70976 5.80727 5.09910 0.008162 -0.008300 -0.002585
-----------------------------------------------------------------------------------
total drift: 0.002634 -0.002211 0.011305
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5026072058 eV
energy without entropy= -134.5179760649 energy(sigma->0) = -134.50773016
d Force = 0.3251320E-03[ 0.309E-03, 0.341E-03] d Energy = 0.3159855E-03 0.915E-05
d Force =-0.1228440E+00[-0.123E+00,-0.123E+00] d Ewald =-0.1228441E+00 0.849E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.564E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.6159
eigenvalue spectrum of G is 19.6316 13.1434 11.3990 6.1946 6.1946 1.4454 0.9635 2.6070 1.4964 1.4964
1.8035 0.9452 0.9452 0.4860 0.4860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) :-0.1188674E-03 (-0.1392191E-02)
number of electron 64.0000016 magnetization
augmentation part 0.4920320 magnetization
free energy = -0.134502730201E+03 energy without entropy= -0.134518124159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2359558E-04 (-0.3072751E-04)
number of electron 64.0000016 magnetization
augmentation part 0.4920782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
1.0464
free energy = -0.134502753797E+03 energy without entropy= -0.134518162046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) : 0.2545389E-05 (-0.3969936E-06)
number of electron 64.0000016 magnetization
augmentation part 0.4920782 magnetization
free energy = -0.134502751251E+03 energy without entropy= -0.134518166867E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3321 2 -71.9463 3 -72.2282 4 -93.2265 5 -92.8973
6 -93.0057 7 -92.7684 8 -92.6900 9 -92.6298 10 -80.0759
11 -40.0983 12 -40.0481 13 -40.1495 14 -39.9967 15 -40.0174
16 -40.1269 17 -40.2601 18 -40.1533 19 -44.4176 20 -39.6830
21 -39.7082 22 -39.9866 23 -39.8286 24 -39.8219 25 -39.7432
26 -39.8010 27 -39.7914 28 -42.9376 29 -42.8448
E-fermi : -5.0879 XC(G=0): -1.8741 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4467 2.00000
2 -20.3992 2.00000
3 -20.1007 2.00000
4 -19.6242 2.00000
5 -13.4911 2.00000
6 -12.9865 2.00000
7 -12.7994 2.00000
8 -12.6897 2.00000
9 -12.1413 2.00000
10 -11.4149 2.00000
11 -11.2451 2.00000
12 -10.7050 2.00000
13 -9.4044 2.00000
14 -9.2722 2.00000
15 -9.0527 2.00000
16 -8.8922 2.00000
17 -8.6664 2.00000
18 -8.4487 2.00000
19 -8.1455 2.00000
20 -8.0438 2.00000
21 -7.7974 2.00000
22 -7.6392 2.00000
23 -7.4107 2.00000
24 -7.3160 2.00000
25 -7.2715 2.00000
26 -7.2138 2.00000
27 -7.1410 2.00000
28 -6.9677 2.00000
29 -6.7985 2.00000
30 -5.7746 2.00001
31 -5.5018 2.01270
32 -5.2509 1.98768
33 -0.5681 -0.00000
34 -0.2940 -0.00000
35 -0.0455 -0.00000
36 0.0452 -0.00000
37 0.1361 -0.00000
38 0.4380 0.00000
39 0.5117 0.00000
40 0.6568 0.00000
41 0.7173 0.00000
42 0.8027 0.00000
43 0.8668 0.00000
44 0.9421 0.00000
45 1.0568 0.00000
46 1.1428 0.00000
47 1.2022 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4466 2.00000
2 -20.3991 2.00000
3 -20.1007 2.00000
4 -19.6242 2.00000
5 -13.4910 2.00000
6 -12.9865 2.00000
7 -12.7994 2.00000
8 -12.6897 2.00000
9 -12.1412 2.00000
10 -11.4147 2.00000
11 -11.2450 2.00000
12 -10.7048 2.00000
13 -9.4043 2.00000
14 -9.2721 2.00000
15 -9.0526 2.00000
16 -8.8921 2.00000
17 -8.6663 2.00000
18 -8.4486 2.00000
19 -8.1454 2.00000
20 -8.0438 2.00000
21 -7.7975 2.00000
22 -7.6392 2.00000
23 -7.4105 2.00000
24 -7.3159 2.00000
25 -7.2714 2.00000
26 -7.2137 2.00000
27 -7.1408 2.00000
28 -6.9675 2.00000
29 -6.7985 2.00000
30 -5.7745 2.00001
31 -5.5015 2.01276
32 -5.2508 1.98729
33 -0.5722 -0.00000
34 -0.2128 -0.00000
35 -0.0403 -0.00000
36 0.0776 -0.00000
37 0.1275 -0.00000
38 0.4515 0.00000
39 0.4889 0.00000
40 0.6600 0.00000
41 0.7409 0.00000
42 0.7985 0.00000
43 0.8934 0.00000
44 0.9380 0.00000
45 0.9705 0.00000
46 1.0186 0.00000
47 1.1222 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4466 2.00000
2 -20.3991 2.00000
3 -20.1007 2.00000
4 -19.6242 2.00000
5 -13.4909 2.00000
6 -12.9865 2.00000
7 -12.7994 2.00000
8 -12.6896 2.00000
9 -12.1412 2.00000
10 -11.4148 2.00000
11 -11.2450 2.00000
12 -10.7048 2.00000
13 -9.4043 2.00000
14 -9.2722 2.00000
15 -9.0526 2.00000
16 -8.8920 2.00000
17 -8.6663 2.00000
18 -8.4486 2.00000
19 -8.1455 2.00000
20 -8.0437 2.00000
21 -7.7973 2.00000
22 -7.6392 2.00000
23 -7.4106 2.00000
24 -7.3160 2.00000
25 -7.2716 2.00000
26 -7.2139 2.00000
27 -7.1409 2.00000
28 -6.9676 2.00000
29 -6.7984 2.00000
30 -5.7742 2.00001
31 -5.5012 2.01281
32 -5.2507 1.98713
33 -0.5752 -0.00000
34 -0.2747 -0.00000
35 0.0036 -0.00000
36 0.0927 -0.00000
37 0.1607 -0.00000
38 0.3686 0.00000
39 0.5409 0.00000
40 0.5993 0.00000
41 0.6924 0.00000
42 0.7549 0.00000
43 0.8830 0.00000
44 0.9815 0.00000
45 1.0307 0.00000
46 1.1486 0.00000
47 1.1767 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4465 2.00000
2 -20.3991 2.00000
3 -20.1007 2.00000
4 -19.6241 2.00000
5 -13.4909 2.00000
6 -12.9864 2.00000
7 -12.7993 2.00000
8 -12.6896 2.00000
9 -12.1412 2.00000
10 -11.4145 2.00000
11 -11.2449 2.00000
12 -10.7046 2.00000
13 -9.4042 2.00000
14 -9.2720 2.00000
15 -9.0526 2.00000
16 -8.8919 2.00000
17 -8.6662 2.00000
18 -8.4486 2.00000
19 -8.1453 2.00000
20 -8.0436 2.00000
21 -7.7975 2.00000
22 -7.6392 2.00000
23 -7.4104 2.00000
24 -7.3158 2.00000
25 -7.2714 2.00000
26 -7.2139 2.00000
27 -7.1408 2.00000
28 -6.9675 2.00000
29 -6.7984 2.00000
30 -5.7742 2.00001
31 -5.5011 2.01284
32 -5.2505 1.98673
33 -0.5785 -0.00000
34 -0.2063 -0.00000
35 0.0004 -0.00000
36 0.1013 -0.00000
37 0.2211 -0.00000
38 0.4154 0.00000
39 0.5022 0.00000
40 0.6140 0.00000
41 0.6734 0.00000
42 0.8325 0.00000
43 0.8516 0.00000
44 0.9425 0.00000
45 1.0092 0.00000
46 1.0239 0.00000
47 1.0771 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.527 -3.446 -0.021 0.009 0.008 0.004 -0.004 -0.003
-3.446 1.655 0.030 -0.003 -0.003 -0.004 0.003 0.002
-0.021 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.009 -0.003 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.008 -0.003 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.30690 -224.39516 -237.25372 229.81169 -63.86173 12.82006
Hartree 2489.56866 485.57398 447.75223 131.46128 -50.60089 4.06618
E(xc) -230.20387 -230.93366 -230.84037 0.21303 -0.00875 0.11762
Local -5273.90432 -915.95964 -863.58259 -357.30714 115.83943 -11.61826
n-local 108.54363 106.86080 104.63099 1.32829 0.65443 0.26268
augment -20.32398 -20.08138 -20.94666 0.05842 0.18118 -0.27141
Kinetic 773.96786 790.13958 791.54196 -5.37384 -2.22157 -5.46887
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5758340 -3.3261946 -3.2288745 0.1917365 -0.0179081 -0.0919943
in kB -1.9106217 -2.4672007 -2.3950137 0.1422203 -0.0132833 -0.0682366
external PRESSURE = -2.2576120 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.216E+02 -.151E+02 -.348E+02 -.202E+02 0.152E+02 -.920E-01 -.144E+01 -.114E+00 -.202E-02 0.372E-02 -.391E-02
-.317E+02 -.107E+02 -.257E+02 0.307E+02 0.115E+02 0.245E+02 0.103E+01 -.883E+00 0.126E+01 0.434E-03 0.126E-02 -.636E-02
0.598E+02 0.357E+02 0.605E+02 -.529E+02 -.363E+02 -.540E+02 -.689E+01 0.638E+00 -.653E+01 0.585E-02 -.464E-02 0.357E-02
0.108E+02 -.918E+02 -.996E+02 -.114E+02 0.929E+02 0.102E+03 0.535E+00 -.109E+01 -.216E+01 0.225E-03 0.439E-03 0.112E-03
0.991E+02 -.646E+01 0.234E+02 -.102E+03 0.674E+01 -.235E+02 0.235E+01 -.286E+00 0.805E-01 -.189E-02 0.427E-03 0.490E-03
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.513E+00 0.204E+01 -.197E+00 -.223E-02 0.391E-03 -.381E-03
-.545E+02 0.221E+01 0.120E+03 0.544E+02 -.259E+01 -.122E+03 0.173E-02 0.366E+00 0.210E+01 0.172E-02 0.313E-03 0.331E-03
-.864E+02 -.598E+02 -.366E+02 0.883E+02 0.602E+02 0.370E+02 -.184E+01 -.314E+00 -.412E+00 0.105E-02 -.412E-03 -.195E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.519E+00 0.635E+00 -.235E+01 0.136E-02 0.763E-03 -.295E-03
-.113E+03 -.957E+02 0.780E+02 0.149E+03 0.906E+02 -.649E+02 -.352E+02 0.506E+01 -.132E+02 0.224E-01 -.135E-01 0.132E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.386E+00 0.126E-03 0.104E-03 -.572E-03
-.206E+02 -.690E+01 -.456E+02 0.224E+02 0.642E+01 0.481E+02 -.188E+01 0.480E+00 -.251E+01 -.676E-03 0.213E-03 0.638E-03
0.183E+02 -.382E+02 0.417E+01 -.191E+02 0.412E+02 -.422E+01 0.797E+00 -.299E+01 0.438E-01 -.883E-03 0.336E-04 0.356E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.290E+02 0.157E+01 0.145E+01 -.225E+01 -.364E-03 0.430E-03 0.172E-03
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.801E+00 0.127E+01 0.267E+01 -.104E-02 0.165E-03 0.531E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.557E+00 0.234E+01 -.577E-03 -.647E-04 -.336E-03
0.208E+02 0.408E+02 0.298E+00 -.231E+02 -.428E+02 -.449E+00 0.234E+01 0.200E+01 0.156E+00 -.111E-02 0.654E-03 -.528E-03
-.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 -.119E-02 0.260E-03 0.234E-03
0.233E+02 -.356E+02 0.963E+02 -.260E+02 0.377E+02 -.104E+03 0.274E+01 -.204E+01 0.752E+01 0.106E-02 -.645E-03 0.487E-03
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.351E-03 0.981E-04 -.192E-03
-.204E+02 0.357E+02 0.310E+02 0.216E+02 -.382E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 0.526E-03 0.340E-03 -.121E-03
-.190E+02 -.146E+02 0.281E+02 0.205E+02 0.151E+02 -.307E+02 -.144E+01 -.501E+00 0.260E+01 -.322E-03 0.344E-03 -.314E-03
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.198E+02 0.299E+02 -.170E+01 0.188E+01 -.175E+01 0.811E-03 -.577E-03 -.144E-02
-.433E+01 -.404E+02 -.222E+02 0.407E+01 0.431E+02 0.237E+02 0.249E+00 -.267E+01 -.145E+01 0.528E-03 -.633E-03 0.378E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.158E+01 -.463E+00 0.711E-03 0.603E-03 0.430E-03
-.124E+02 0.368E+01 -.446E+02 0.141E+02 -.342E+01 0.471E+02 -.170E+01 -.258E+00 -.249E+01 0.934E-03 0.171E-03 -.343E-03
0.876E+01 0.443E+02 -.134E+02 -.948E+01 -.473E+02 0.130E+02 0.710E+00 0.296E+01 0.367E+00 0.389E-03 0.852E-04 0.518E-04
0.331E+02 0.701E+02 0.392E+02 -.359E+02 -.762E+02 -.421E+02 0.280E+01 0.610E+01 0.282E+01 0.576E-03 -.450E-03 0.247E-03
0.507E+02 -.478E+02 0.114E+01 -.558E+02 0.530E+02 -.132E+00 0.505E+01 -.512E+01 -.101E+01 -.241E-03 0.211E-03 0.274E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.416E+01 0.150E+02 0.284E-13 0.355E-13 -.226E-13 -.308E+02 0.417E+01 -.150E+02 0.265E-01 -.986E-02 0.475E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79438 5.86057 6.26288 0.042163 -0.002439 -0.006643
11.67873 5.60989 6.56537 -0.030234 -0.000068 0.007129
9.41582 5.08810 4.96312 -0.022852 0.024563 0.007169
4.81938 7.24195 6.51630 -0.009559 -0.005514 0.002374
2.06980 5.98698 5.97595 -0.009654 -0.002097 0.008276
4.45779 4.23651 6.33536 0.007616 0.003459 0.004863
11.10665 5.38821 4.92870 -0.011448 -0.005986 0.002249
13.22348 6.33269 6.91924 0.000811 0.002209 0.007111
10.72614 4.98398 7.89408 -0.008208 -0.003727 -0.000824
5.91051 7.48636 5.28529 0.045802 0.003617 -0.033254
3.92989 8.42652 6.69298 0.007928 -0.004904 0.000874
5.69997 7.00828 7.69182 0.012319 -0.002293 -0.001029
1.69961 7.43194 5.95453 0.008181 0.002006 -0.004302
1.32311 5.28752 7.06051 0.005793 0.002390 -0.012955
1.69206 5.36148 4.67194 0.010068 -0.000842 -0.007573
5.38705 3.96578 5.19707 0.004058 -0.001857 -0.001996
3.31037 3.28328 6.25579 0.007577 -0.004738 0.003784
5.20076 4.02900 7.61359 0.009394 -0.000491 -0.003167
5.56017 7.72457 4.41147 0.011076 -0.003788 0.013228
11.49066 6.61298 4.16237 -0.002245 0.002797 0.001827
11.71670 4.18521 4.28410 -0.011159 -0.003658 0.001898
13.93865 6.56726 5.62404 -0.001671 -0.010182 0.012034
14.04513 5.42213 7.76747 -0.012622 0.008285 0.020283
13.09796 7.64168 7.63153 -0.012673 0.009236 -0.003610
9.46954 5.75714 8.12024 -0.013099 -0.005775 -0.006060
11.58387 5.12524 9.11412 -0.016982 -0.000518 0.001589
10.38360 3.54195 7.71374 -0.005257 -0.004421 -0.002144
9.02476 4.24101 4.56423 -0.005351 0.005224 -0.010286
8.70996 5.80744 5.09920 0.000227 -0.000485 -0.000847
-----------------------------------------------------------------------------------
total drift: 0.001467 -0.002492 0.009873
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5027512512 eV
energy without entropy= -134.5181668674 energy(sigma->0) = -134.50788979
d Force = 0.1513067E-03[ 0.145E-03, 0.158E-03] d Energy = 0.1440453E-03 0.726E-05
d Force = 0.6023303E-02[ 0.623E-02, 0.582E-02] d Ewald = 0.6023324E-02-0.210E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.539E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.9464
eigenvalue spectrum of G is 22.8160 9.1718 6.3593 6.3593 3.6384 1.8278 2.6250 1.7562 1.7562 0.9712
0.9712 0.5153 0.1965 0.1965 0.0362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.4970928E-03 (-0.1645639E-01)
number of electron 64.0000020 magnetization
augmentation part 0.4923323 magnetization
free energy = -0.134502256704E+03 energy without entropy= -0.134517615823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2088879E-03 (-0.2786183E-03)
number of electron 64.0000020 magnetization
augmentation part 0.4922606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8772
0.8772
free energy = -0.134502465592E+03 energy without entropy= -0.134517826454E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.2638972E-04 (-0.5357315E-05)
number of electron 64.0000020 magnetization
augmentation part 0.4922403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5917
0.9923 2.1911
free energy = -0.134502439202E+03 energy without entropy= -0.134517781680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.3152206E-05 (-0.7332859E-05)
number of electron 64.0000020 magnetization
augmentation part 0.4922403 magnetization
free energy = -0.134502436050E+03 energy without entropy= -0.134517751869E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3321 2 -71.9457 3 -72.2299 4 -93.2262 5 -92.8971
6 -93.0063 7 -92.7678 8 -92.6898 9 -92.6311 10 -80.0736
11 -40.0984 12 -40.0479 13 -40.1490 14 -39.9987 15 -40.0157
16 -40.1283 17 -40.2599 18 -40.1542 19 -44.4175 20 -39.6807
21 -39.7076 22 -39.9874 23 -39.8273 24 -39.8212 25 -39.7446
26 -39.8031 27 -39.7928 28 -42.9389 29 -42.8439
E-fermi : -5.0863 XC(G=0): -1.8723 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4463 2.00000
2 -20.3984 2.00000
3 -20.1011 2.00000
4 -19.6242 2.00000
5 -13.4903 2.00000
6 -12.9857 2.00000
7 -12.8002 2.00000
8 -12.6897 2.00000
9 -12.1418 2.00000
10 -11.4158 2.00000
11 -11.2477 2.00000
12 -10.7048 2.00000
13 -9.4071 2.00000
14 -9.2718 2.00000
15 -9.0525 2.00000
16 -8.8915 2.00000
17 -8.6665 2.00000
18 -8.4489 2.00000
19 -8.1462 2.00000
20 -8.0429 2.00000
21 -7.7979 2.00000
22 -7.6399 2.00000
23 -7.4101 2.00000
24 -7.3166 2.00000
25 -7.2710 2.00000
26 -7.2152 2.00000
27 -7.1422 2.00000
28 -6.9677 2.00000
29 -6.7970 2.00000
30 -5.7749 2.00001
31 -5.5020 2.01230
32 -5.2495 1.98808
33 -0.5673 -0.00000
34 -0.2925 -0.00000
35 -0.0448 -0.00000
36 0.0441 -0.00000
37 0.1372 -0.00000
38 0.4378 0.00000
39 0.5128 0.00000
40 0.6582 0.00000
41 0.7198 0.00000
42 0.8025 0.00000
43 0.8666 0.00000
44 0.9457 0.00000
45 1.0568 0.00000
46 1.1420 0.00000
47 1.2038 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4462 2.00000
2 -20.3983 2.00000
3 -20.1011 2.00000
4 -19.6242 2.00000
5 -13.4902 2.00000
6 -12.9857 2.00000
7 -12.8002 2.00000
8 -12.6896 2.00000
9 -12.1417 2.00000
10 -11.4155 2.00000
11 -11.2475 2.00000
12 -10.7046 2.00000
13 -9.4070 2.00000
14 -9.2716 2.00000
15 -9.0525 2.00000
16 -8.8914 2.00000
17 -8.6664 2.00000
18 -8.4488 2.00000
19 -8.1461 2.00000
20 -8.0429 2.00000
21 -7.7980 2.00000
22 -7.6399 2.00000
23 -7.4099 2.00000
24 -7.3165 2.00000
25 -7.2709 2.00000
26 -7.2150 2.00000
27 -7.1420 2.00000
28 -6.9675 2.00000
29 -6.7970 2.00000
30 -5.7747 2.00001
31 -5.5017 2.01237
32 -5.2493 1.98769
33 -0.5716 -0.00000
34 -0.2118 -0.00000
35 -0.0392 -0.00000
36 0.0790 -0.00000
37 0.1269 -0.00000
38 0.4541 0.00000
39 0.4886 0.00000
40 0.6608 0.00000
41 0.7425 0.00000
42 0.7954 0.00000
43 0.8940 0.00000
44 0.9371 0.00000
45 0.9708 0.00000
46 1.0194 0.00000
47 1.1254 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4462 2.00000
2 -20.3983 2.00000
3 -20.1011 2.00000
4 -19.6242 2.00000
5 -13.4901 2.00000
6 -12.9857 2.00000
7 -12.8002 2.00000
8 -12.6896 2.00000
9 -12.1417 2.00000
10 -11.4156 2.00000
11 -11.2476 2.00000
12 -10.7047 2.00000
13 -9.4070 2.00000
14 -9.2717 2.00000
15 -9.0525 2.00000
16 -8.8913 2.00000
17 -8.6664 2.00000
18 -8.4488 2.00000
19 -8.1462 2.00000
20 -8.0428 2.00000
21 -7.7978 2.00000
22 -7.6399 2.00000
23 -7.4100 2.00000
24 -7.3166 2.00000
25 -7.2710 2.00000
26 -7.2152 2.00000
27 -7.1421 2.00000
28 -6.9676 2.00000
29 -6.7969 2.00000
30 -5.7745 2.00001
31 -5.5014 2.01242
32 -5.2493 1.98752
33 -0.5743 -0.00000
34 -0.2738 -0.00000
35 0.0043 -0.00000
36 0.0926 -0.00000
37 0.1611 -0.00000
38 0.3729 0.00000
39 0.5407 0.00000
40 0.5986 0.00000
41 0.6926 0.00000
42 0.7562 0.00000
43 0.8839 0.00000
44 0.9781 0.00000
45 1.0322 0.00000
46 1.1480 0.00000
47 1.1793 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4461 2.00000
2 -20.3983 2.00000
3 -20.1011 2.00000
4 -19.6241 2.00000
5 -13.4901 2.00000
6 -12.9857 2.00000
7 -12.8001 2.00000
8 -12.6896 2.00000
9 -12.1417 2.00000
10 -11.4154 2.00000
11 -11.2474 2.00000
12 -10.7045 2.00000
13 -9.4069 2.00000
14 -9.2716 2.00000
15 -9.0524 2.00000
16 -8.8913 2.00000
17 -8.6663 2.00000
18 -8.4488 2.00000
19 -8.1460 2.00000
20 -8.0428 2.00000
21 -7.7980 2.00000
22 -7.6399 2.00000
23 -7.4098 2.00000
24 -7.3164 2.00000
25 -7.2709 2.00000
26 -7.2152 2.00000
27 -7.1420 2.00000
28 -6.9675 2.00000
29 -6.7969 2.00000
30 -5.7745 2.00001
31 -5.5013 2.01244
32 -5.2491 1.98713
33 -0.5778 -0.00000
34 -0.2056 -0.00000
35 0.0011 -0.00000
36 0.1020 -0.00000
37 0.2207 -0.00000
38 0.4195 0.00000
39 0.5038 0.00000
40 0.6139 0.00000
41 0.6729 0.00000
42 0.8374 0.00000
43 0.8507 0.00000
44 0.9406 0.00000
45 1.0087 0.00000
46 1.0275 0.00000
47 1.0761 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.528 -3.447 -0.022 0.013 0.007 0.005 -0.006 -0.003
-3.447 1.656 0.030 -0.007 -0.003 -0.004 0.004 0.002
-0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.013 -0.007 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.007 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.33251 -224.40129 -237.49428 230.19243 -63.43326 12.70951
Hartree 2489.37246 485.52569 447.73614 131.60894 -50.28257 4.09575
E(xc) -230.20477 -230.93392 -230.84344 0.21410 -0.00814 0.11645
Local -5273.68842 -915.90208 -863.37488 -357.76598 115.11594 -11.60964
n-local 108.55099 106.85097 104.63581 1.32938 0.64467 0.25718
augment -20.32511 -20.08061 -20.94666 0.05602 0.17907 -0.26920
Kinetic 773.93055 790.13412 791.58788 -5.44030 -2.23945 -5.39351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5625023 -3.3378295 -3.2301365 0.1945810 -0.0237464 -0.0934510
in kB -1.9007329 -2.4758309 -2.3959497 0.1443302 -0.0176139 -0.0693171
external PRESSURE = -2.2575045 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.215E+02 -.146E+02 -.347E+02 -.201E+02 0.147E+02 -.105E+00 -.145E+01 -.356E-01 -.126E-03 0.993E-03 -.656E-02
-.315E+02 -.108E+02 -.258E+02 0.304E+02 0.117E+02 0.245E+02 0.106E+01 -.916E+00 0.128E+01 -.808E-03 0.185E-02 0.558E-03
0.597E+02 0.355E+02 0.611E+02 -.528E+02 -.360E+02 -.548E+02 -.692E+01 0.535E+00 -.623E+01 0.695E-03 -.107E-02 -.747E-02
0.109E+02 -.918E+02 -.997E+02 -.115E+02 0.928E+02 0.102E+03 0.536E+00 -.109E+01 -.215E+01 0.300E-02 -.204E-03 -.151E-02
0.992E+02 -.645E+01 0.234E+02 -.102E+03 0.674E+01 -.234E+02 0.235E+01 -.282E+00 0.650E-01 0.131E-02 -.543E-03 0.918E-04
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.509E+00 0.204E+01 -.206E+00 0.423E-03 -.287E-03 -.350E-03
-.545E+02 0.227E+01 0.120E+03 0.545E+02 -.264E+01 -.122E+03 -.194E-02 0.370E+00 0.209E+01 -.263E-04 -.811E-03 0.113E-02
-.865E+02 -.598E+02 -.366E+02 0.883E+02 0.601E+02 0.370E+02 -.184E+01 -.306E+00 -.408E+00 -.443E-03 -.401E-03 0.569E-03
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.499E+02 0.125E+03 0.512E+00 0.640E+00 -.235E+01 -.588E-03 -.637E-03 0.129E-02
-.113E+03 -.959E+02 0.778E+02 0.149E+03 0.909E+02 -.646E+02 -.352E+02 0.495E+01 -.132E+02 0.888E-02 0.250E-03 0.175E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.385E+00 0.274E-03 -.183E-03 0.493E-04
-.205E+02 -.687E+01 -.456E+02 0.224E+02 0.638E+01 0.482E+02 -.188E+01 0.482E+00 -.251E+01 0.488E-03 0.798E-04 -.584E-03
0.183E+02 -.382E+02 0.417E+01 -.191E+02 0.412E+02 -.421E+01 0.798E+00 -.299E+01 0.442E-01 0.245E-03 -.592E-04 0.566E-04
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 0.283E-07 -.927E-04 -.159E-04
0.162E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.803E+00 0.127E+01 0.266E+01 0.399E-03 -.129E-03 0.834E-04
-.175E+02 0.264E+02 0.281E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.560E+00 0.233E+01 0.471E-04 0.156E-03 0.109E-03
0.208E+02 0.408E+02 0.290E+00 -.231E+02 -.428E+02 -.443E+00 0.234E+01 0.200E+01 0.155E+00 0.271E-03 0.545E-04 0.206E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.434E+00 -.265E+01 0.287E-03 -.151E-03 -.108E-03
0.232E+02 -.354E+02 0.964E+02 -.260E+02 0.375E+02 -.104E+03 0.273E+01 -.202E+01 0.753E+01 0.702E-03 -.238E-03 0.168E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.397E-04 -.100E-03 0.286E-03
-.204E+02 0.357E+02 0.309E+02 0.216E+02 -.381E+02 -.323E+02 -.127E+01 0.246E+01 0.133E+01 -.265E-03 -.178E-03 0.219E-03
-.190E+02 -.146E+02 0.281E+02 0.205E+02 0.151E+02 -.307E+02 -.143E+01 -.503E+00 0.260E+01 -.111E-05 -.170E-03 0.186E-03
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.298E+02 -.170E+01 0.189E+01 -.175E+01 -.104E-03 0.617E-04 0.208E-03
-.436E+01 -.403E+02 -.223E+02 0.411E+01 0.430E+02 0.237E+02 0.245E+00 -.267E+01 -.145E+01 -.252E-03 -.120E-05 -.392E-05
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.158E+01 -.466E+00 -.927E-04 -.215E-03 0.395E-04
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.344E+01 0.471E+02 -.171E+01 -.257E+00 -.249E+01 -.361E-03 -.109E-03 -.968E-04
0.877E+01 0.443E+02 -.134E+02 -.949E+01 -.473E+02 0.130E+02 0.710E+00 0.296E+01 0.366E+00 -.144E-03 -.860E-04 0.164E-03
0.332E+02 0.703E+02 0.389E+02 -.360E+02 -.764E+02 -.416E+02 0.280E+01 0.612E+01 0.278E+01 -.952E-04 -.319E-03 -.243E-03
0.508E+02 -.477E+02 0.895E+00 -.558E+02 0.528E+02 0.143E+00 0.505E+01 -.511E+01 -.104E+01 -.645E-03 0.268E-03 -.526E-04
-----------------------------------------------------------------------------------------------
0.309E+02 -.399E+01 0.148E+02 -.142E-12 -.853E-13 -.260E-13 -.309E+02 0.398E+01 -.148E+02 0.131E-01 -.228E-02 0.726E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79434 5.86132 6.26065 0.046590 -0.005425 0.001357
11.67796 5.61087 6.56483 -0.029810 -0.002530 0.010391
9.41634 5.08852 4.95920 -0.031350 0.026589 0.019410
4.81911 7.24238 6.51682 -0.009956 -0.008106 0.004752
2.06954 5.98688 5.97566 -0.014105 0.001810 -0.000602
4.45677 4.23687 6.33494 0.002453 0.003780 0.001971
11.10693 5.38832 4.92794 -0.006185 -0.001226 -0.003455
13.22332 6.33236 6.91862 0.003212 0.002810 0.010882
10.72689 4.98451 7.89449 -0.006128 -0.000215 -0.003399
5.91189 7.48739 5.28754 0.044329 -0.001998 -0.039641
3.92942 8.42676 6.69315 0.007280 -0.003624 0.000728
5.69832 7.00801 7.69338 0.010705 -0.001777 -0.001763
1.69870 7.43174 5.95428 0.007896 0.001307 -0.003422
1.32490 5.28701 7.06101 0.001839 0.001491 -0.010536
1.69053 5.36139 4.67173 0.011207 0.000321 -0.003685
5.38645 3.96462 5.19739 0.004725 -0.001973 -0.002420
3.30841 3.28467 6.25554 0.008723 -0.004499 0.002682
5.19831 4.02971 7.61392 0.011298 -0.000236 -0.002044
5.56181 7.72352 4.41305 0.011672 -0.002383 0.009863
11.49109 6.61310 4.16144 -0.002823 0.001336 0.003687
11.71873 4.18569 4.28421 -0.013268 -0.003333 0.001905
13.93808 6.56808 5.62346 -0.001220 -0.010443 0.010961
14.04420 5.41980 7.76558 -0.010950 0.010038 0.018490
13.09954 7.64070 7.63262 -0.013365 0.007776 -0.004544
9.47050 5.75774 8.12231 -0.012285 -0.006295 -0.007581
11.58600 5.12525 9.11341 -0.015917 0.000463 0.003618
10.38415 3.54251 7.71436 -0.005879 -0.004742 -0.003632
9.02440 4.23921 4.56610 -0.003514 0.005571 -0.010820
8.70990 5.80669 5.09942 0.004826 -0.004487 -0.003153
-----------------------------------------------------------------------------------
total drift: -0.001694 -0.011167 0.017713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5024360497 eV
energy without entropy= -134.5177518685 energy(sigma->0) = -134.50754132
d Force =-0.3570416E-03[-0.413E-03,-0.301E-03] d Energy =-0.3152014E-03-0.418E-04
d Force = 0.2210788E+00[ 0.225E+00, 0.217E+00] d Ewald = 0.2210785E+00 0.258E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.606E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.3240
eigenvalue spectrum of G is 26.2374 7.4386 7.4386 6.2694 6.2694 2.7522 1.7961 1.7917 1.7917 1.0278
1.0278 0.0431 0.2623 0.2623 0.4522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6386396E-03 (-0.1790721E-01)
number of electron 64.0000021 magnetization
augmentation part 0.4920188 magnetization
free energy = -0.134503077842E+03 energy without entropy= -0.134518314843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.2726195E-03 (-0.3565571E-03)
number of electron 64.0000021 magnetization
augmentation part 0.4923786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9239
0.9239
free energy = -0.134503350461E+03 energy without entropy= -0.134518547749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.2959017E-04 (-0.6952815E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4924076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6283
1.0167 2.2399
free energy = -0.134503320871E+03 energy without entropy= -0.134518540880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) : 0.6926854E-05 (-0.1128954E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4921316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
2.2423 0.9659 0.8313
free energy = -0.134503313944E+03 energy without entropy= -0.134518600077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2527486E-06 (-0.2444742E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4921316 magnetization
free energy = -0.134503314197E+03 energy without entropy= -0.134518591214E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3339 2 -71.9463 3 -72.2283 4 -93.2271 5 -92.8976
6 -93.0069 7 -92.7668 8 -92.6902 9 -92.6327 10 -80.0746
11 -40.0989 12 -40.0481 13 -40.1501 14 -39.9976 15 -40.0155
16 -40.1285 17 -40.2601 18 -40.1543 19 -44.4185 20 -39.6774
21 -39.7063 22 -39.9861 23 -39.8276 24 -39.8209 25 -39.7471
26 -39.8039 27 -39.7952 28 -42.9400 29 -42.8442
E-fermi : -5.0855 XC(G=0): -1.8669 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4481 2.00000
2 -20.3977 2.00000
3 -20.1030 2.00000
4 -19.6234 2.00000
5 -13.4909 2.00000
6 -12.9860 2.00000
7 -12.8004 2.00000
8 -12.6891 2.00000
9 -12.1426 2.00000
10 -11.4167 2.00000
11 -11.2484 2.00000
12 -10.7057 2.00000
13 -9.4074 2.00000
14 -9.2714 2.00000
15 -9.0530 2.00000
16 -8.8913 2.00000
17 -8.6676 2.00000
18 -8.4485 2.00000
19 -8.1469 2.00000
20 -8.0417 2.00000
21 -7.7988 2.00000
22 -7.6392 2.00000
23 -7.4102 2.00000
24 -7.3180 2.00000
25 -7.2707 2.00000
26 -7.2158 2.00000
27 -7.1446 2.00000
28 -6.9677 2.00000
29 -6.7971 2.00000
30 -5.7762 2.00001
31 -5.5019 2.01215
32 -5.2488 1.98823
33 -0.5673 -0.00000
34 -0.2930 -0.00000
35 -0.0452 -0.00000
36 0.0467 -0.00000
37 0.1381 -0.00000
38 0.4379 0.00000
39 0.5139 0.00000
40 0.6579 0.00000
41 0.7199 0.00000
42 0.8036 0.00000
43 0.8676 0.00000
44 0.9434 0.00000
45 1.0580 0.00000
46 1.1412 0.00000
47 1.2051 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4480 2.00000
2 -20.3977 2.00000
3 -20.1030 2.00000
4 -19.6234 2.00000
5 -13.4908 2.00000
6 -12.9860 2.00000
7 -12.8004 2.00000
8 -12.6891 2.00000
9 -12.1424 2.00000
10 -11.4164 2.00000
11 -11.2482 2.00000
12 -10.7056 2.00000
13 -9.4073 2.00000
14 -9.2713 2.00000
15 -9.0529 2.00000
16 -8.8912 2.00000
17 -8.6674 2.00000
18 -8.4484 2.00000
19 -8.1468 2.00000
20 -8.0417 2.00000
21 -7.7989 2.00000
22 -7.6392 2.00000
23 -7.4100 2.00000
24 -7.3180 2.00000
25 -7.2706 2.00000
26 -7.2156 2.00000
27 -7.1444 2.00000
28 -6.9675 2.00000
29 -6.7971 2.00000
30 -5.7760 2.00001
31 -5.5016 2.01222
32 -5.2486 1.98785
33 -0.5716 -0.00000
34 -0.2120 -0.00000
35 -0.0401 -0.00000
36 0.0792 -0.00000
37 0.1290 -0.00000
38 0.4553 0.00000
39 0.4884 0.00000
40 0.6611 0.00000
41 0.7428 0.00000
42 0.7999 0.00000
43 0.8946 0.00000
44 0.9395 0.00000
45 0.9724 0.00000
46 1.0191 0.00000
47 1.1263 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4481 2.00000
2 -20.3977 2.00000
3 -20.1030 2.00000
4 -19.6234 2.00000
5 -13.4907 2.00000
6 -12.9860 2.00000
7 -12.8003 2.00000
8 -12.6891 2.00000
9 -12.1425 2.00000
10 -11.4165 2.00000
11 -11.2483 2.00000
12 -10.7056 2.00000
13 -9.4073 2.00000
14 -9.2713 2.00000
15 -9.0529 2.00000
16 -8.8912 2.00000
17 -8.6675 2.00000
18 -8.4485 2.00000
19 -8.1469 2.00000
20 -8.0417 2.00000
21 -7.7987 2.00000
22 -7.6392 2.00000
23 -7.4101 2.00000
24 -7.3180 2.00000
25 -7.2707 2.00000
26 -7.2158 2.00000
27 -7.1446 2.00000
28 -6.9677 2.00000
29 -6.7970 2.00000
30 -5.7758 2.00001
31 -5.5014 2.01227
32 -5.2485 1.98767
33 -0.5744 -0.00000
34 -0.2741 -0.00000
35 0.0037 -0.00000
36 0.0934 -0.00000
37 0.1627 -0.00000
38 0.3713 0.00000
39 0.5439 0.00000
40 0.5997 0.00000
41 0.6929 0.00000
42 0.7568 0.00000
43 0.8848 0.00000
44 0.9830 0.00000
45 1.0325 0.00000
46 1.1473 0.00000
47 1.1795 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4479 2.00000
2 -20.3977 2.00000
3 -20.1030 2.00000
4 -19.6233 2.00000
5 -13.4907 2.00000
6 -12.9859 2.00000
7 -12.8002 2.00000
8 -12.6891 2.00000
9 -12.1424 2.00000
10 -11.4163 2.00000
11 -11.2481 2.00000
12 -10.7054 2.00000
13 -9.4072 2.00000
14 -9.2712 2.00000
15 -9.0529 2.00000
16 -8.8911 2.00000
17 -8.6674 2.00000
18 -8.4484 2.00000
19 -8.1467 2.00000
20 -8.0416 2.00000
21 -7.7989 2.00000
22 -7.6392 2.00000
23 -7.4099 2.00000
24 -7.3179 2.00000
25 -7.2706 2.00000
26 -7.2158 2.00000
27 -7.1444 2.00000
28 -6.9676 2.00000
29 -6.7970 2.00000
30 -5.7758 2.00001
31 -5.5013 2.01229
32 -5.2484 1.98728
33 -0.5779 -0.00000
34 -0.2057 -0.00000
35 0.0006 -0.00000
36 0.1025 -0.00000
37 0.2213 -0.00000
38 0.4174 0.00000
39 0.5046 0.00000
40 0.6170 0.00000
41 0.6739 0.00000
42 0.8358 0.00000
43 0.8518 0.00000
44 0.9450 0.00000
45 1.0094 0.00000
46 1.0298 0.00000
47 1.0782 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
-0.000 0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.529 -3.447 -0.022 0.014 0.004 0.005 -0.006 -0.002
-3.447 1.656 0.030 -0.008 -0.001 -0.004 0.004 0.001
-0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.014 -0.008 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.004 -0.001 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.001 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2143.63009 -224.08252 -237.17538 229.90804 -63.31432 13.11694
Hartree 2488.72022 485.76789 448.03093 131.33079 -50.28956 4.33138
E(xc) -230.20490 -230.93305 -230.84210 0.21487 -0.00786 0.11653
Local -5272.32837 -916.48166 -863.98200 -357.18397 115.04465 -12.24938
n-local 108.53922 106.84806 104.63113 1.32241 0.65589 0.26293
augment -20.32622 -20.08024 -20.94700 0.05528 0.17632 -0.26938
Kinetic 773.90367 790.13881 791.57612 -5.46337 -2.28415 -5.39910
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5969955 -3.3534257 -3.2390065 0.1840611 -0.0190201 -0.0900779
in kB -1.9263182 -2.4873993 -2.4025291 0.1365271 -0.0141081 -0.0668152
external PRESSURE = -2.2720822 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.215E+02 -.145E+02 -.348E+02 -.201E+02 0.145E+02 -.115E+00 -.145E+01 -.196E-01 0.887E-02 -.104E-02 -.490E-02
-.315E+02 -.109E+02 -.258E+02 0.305E+02 0.118E+02 0.245E+02 0.106E+01 -.930E+00 0.128E+01 -.802E-02 0.234E-02 0.319E-02
0.595E+02 0.354E+02 0.614E+02 -.526E+02 -.359E+02 -.552E+02 -.693E+01 0.502E+00 -.613E+01 -.555E-02 0.488E-02 -.371E-03
0.111E+02 -.917E+02 -.997E+02 -.116E+02 0.928E+02 0.102E+03 0.528E+00 -.109E+01 -.215E+01 0.453E-02 -.107E-02 -.286E-02
0.993E+02 -.645E+01 0.234E+02 -.102E+03 0.674E+01 -.234E+02 0.234E+01 -.288E+00 0.736E-01 0.733E-03 0.251E-04 -.121E-02
-.260E+02 0.135E+03 -.131E+02 0.266E+02 -.137E+03 0.133E+02 -.506E+00 0.204E+01 -.206E+00 0.224E-02 0.808E-03 -.332E-03
-.546E+02 0.233E+01 0.120E+03 0.546E+02 -.270E+01 -.122E+03 -.904E-02 0.373E+00 0.209E+01 -.239E-02 0.278E-03 0.119E-02
-.866E+02 -.598E+02 -.367E+02 0.884E+02 0.601E+02 0.371E+02 -.184E+01 -.307E+00 -.414E+00 -.157E-03 0.111E-02 0.203E-02
0.444E+02 0.494E+02 -.122E+03 -.449E+02 -.500E+02 0.125E+03 0.511E+00 0.646E+00 -.236E+01 -.203E-02 -.134E-03 0.534E-03
-.113E+03 -.961E+02 0.777E+02 0.149E+03 0.912E+02 -.645E+02 -.352E+02 0.489E+01 -.132E+02 0.125E-01 -.293E-03 0.492E-02
0.198E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.387E+00 0.278E-03 -.663E-04 -.117E-03
-.205E+02 -.686E+01 -.456E+02 0.224E+02 0.637E+01 0.482E+02 -.188E+01 0.483E+00 -.251E+01 0.391E-03 -.261E-03 -.444E-03
0.183E+02 -.382E+02 0.416E+01 -.191E+02 0.412E+02 -.421E+01 0.798E+00 -.299E+01 0.432E-01 0.167E-03 0.444E-04 -.199E-03
0.185E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.290E+02 0.156E+01 0.146E+01 -.225E+01 0.102E-03 -.996E-04 0.121E-03
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.164E+02 -.410E+02 0.803E+00 0.127E+01 0.266E+01 0.360E-03 0.471E-04 -.601E-04
-.175E+02 0.264E+02 0.281E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.564E+00 0.233E+01 0.178E-03 0.330E-03 0.328E-03
0.208E+02 0.408E+02 0.254E+00 -.231E+02 -.428E+02 -.404E+00 0.234E+01 0.200E+01 0.153E+00 0.298E-03 0.691E-05 -.974E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.433E+00 -.265E+01 0.386E-03 0.118E-03 -.229E-03
0.233E+02 -.354E+02 0.964E+02 -.260E+02 0.374E+02 -.104E+03 0.274E+01 -.201E+01 0.753E+01 0.156E-02 -.960E-03 0.312E-02
-.115E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.782E+00 -.250E+01 0.160E+01 -.237E-03 0.115E-03 0.279E-03
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.382E+02 -.322E+02 -.127E+01 0.246E+01 0.132E+01 -.465E-04 -.150E-03 0.999E-04
-.191E+02 -.145E+02 0.280E+02 0.205E+02 0.150E+02 -.306E+02 -.144E+01 -.498E+00 0.260E+01 -.530E-05 0.355E-03 0.455E-05
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.299E+02 -.170E+01 0.189E+01 -.175E+01 -.992E-04 0.254E-04 0.217E-03
-.438E+01 -.404E+02 -.222E+02 0.412E+01 0.430E+02 0.236E+02 0.245E+00 -.267E+01 -.145E+01 -.181E-03 -.123E-03 0.329E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.165E+02 0.264E+02 0.258E+01 -.158E+01 -.467E+00 -.150E-03 -.111E-03 -.591E-04
-.124E+02 0.369E+01 -.446E+02 0.141E+02 -.344E+01 0.471E+02 -.171E+01 -.258E+00 -.249E+01 -.154E-03 0.238E-04 -.102E-03
0.873E+01 0.443E+02 -.133E+02 -.945E+01 -.473E+02 0.130E+02 0.707E+00 0.296E+01 0.367E+00 -.420E-03 0.106E-03 0.175E-03
0.332E+02 0.703E+02 0.388E+02 -.360E+02 -.764E+02 -.416E+02 0.281E+01 0.612E+01 0.277E+01 -.178E-03 0.914E-03 0.711E-03
0.507E+02 -.477E+02 0.753E+00 -.558E+02 0.528E+02 0.300E+00 0.505E+01 -.511E+01 -.106E+01 0.451E-03 -.899E-03 0.164E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.391E+01 0.147E+02 -.284E-13 0.142E-13 0.355E-14 -.309E+02 0.390E+01 -.147E+02 0.135E-01 0.633E-02 0.643E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79663 5.86122 6.25922 0.046394 -0.002424 -0.000249
11.67565 5.61157 6.56517 -0.030688 -0.002173 0.016874
9.41482 5.09000 4.95728 -0.027215 0.022772 0.015149
4.82110 7.24236 6.51646 -0.011126 -0.009295 0.008621
2.07197 5.98684 5.97430 -0.019065 -0.001414 0.005188
4.45855 4.23672 6.33468 0.006896 -0.001102 0.004858
11.10551 5.38863 4.92815 -0.010154 -0.000237 -0.007927
13.22105 6.33272 6.92036 0.000510 0.002034 0.005162
10.72435 4.98411 7.89456 -0.000780 0.002706 -0.004659
5.91403 7.48823 5.28757 0.047754 -0.000830 -0.030092
3.93094 8.42640 6.69349 0.008751 -0.005019 0.000364
5.70043 7.00755 7.69290 0.009677 -0.001714 -0.001885
1.70115 7.43154 5.95337 0.007272 0.003627 -0.003659
1.32738 5.28635 7.05967 0.002345 0.003906 -0.013054
1.69291 5.36147 4.67034 0.011558 0.000266 -0.004158
5.38786 3.96286 5.19722 0.005044 -0.001382 -0.002924
3.30987 3.28467 6.25640 0.010068 -0.003217 0.002512
5.20037 4.03011 7.61363 0.011055 0.000397 -0.002583
5.56361 7.72311 4.41299 0.010766 -0.000365 0.002958
11.49081 6.61293 4.16116 -0.002112 -0.000244 0.005498
11.71714 4.18552 4.28512 -0.013481 -0.003904 0.002141
13.93836 6.56574 5.62597 -0.002301 -0.010871 0.012457
14.03955 5.42062 7.77011 -0.008371 0.010255 0.018445
13.09723 7.64242 7.63174 -0.013294 0.007843 -0.003863
9.46744 5.75634 8.12255 -0.012708 -0.006677 -0.008519
11.58356 5.12546 9.11349 -0.018054 -0.000319 0.002642
10.38332 3.54187 7.71405 -0.007069 -0.006179 -0.004138
9.02233 4.24049 4.56526 -0.002944 0.004001 -0.011455
8.70860 5.80775 5.09982 0.001272 -0.000441 -0.003703
-----------------------------------------------------------------------------------
total drift: -0.013792 -0.006516 0.019095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5033141968 eV
energy without entropy= -134.5185912135 energy(sigma->0) = -134.50840654
d Force = 0.8466589E-03[ 0.842E-03, 0.851E-03] d Energy = 0.8781470E-03-0.315E-04
d Force = 0.6474604E-01[ 0.648E-01, 0.647E-01] d Ewald = 0.6474560E-01 0.437E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.591E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.3885
eigenvalue spectrum of G is 27.6800 9.0607 9.0607 4.7724 4.7724 1.8552 1.8552 1.5592 1.5592 0.9403
0.9403 0.7441 0.3627 0.3326 0.3326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1554929E-02 (-0.2407361E-01)
number of electron 64.0000022 magnetization
augmentation part 0.4924892 magnetization
free energy = -0.134501759015E+03 energy without entropy= -0.134517020534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 383
total energy-change (2. order) :-0.3563543E-03 (-0.4744850E-03)
number of electron 64.0000022 magnetization
augmentation part 0.4922060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
0.9710
free energy = -0.134502115369E+03 energy without entropy= -0.134517434850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.4672294E-04 (-0.8996729E-05)
number of electron 64.0000022 magnetization
augmentation part 0.4921346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6775
1.0286 2.3264
free energy = -0.134502068646E+03 energy without entropy= -0.134517357695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1424175E-04 (-0.1527142E-04)
number of electron 64.0000022 magnetization
augmentation part 0.4923667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
2.2727 1.0221 0.7986
free energy = -0.134502054404E+03 energy without entropy= -0.134517263355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1246191E-05 (-0.3231012E-05)
number of electron 64.0000022 magnetization
augmentation part 0.4923667 magnetization
free energy = -0.134502055651E+03 energy without entropy= -0.134517275020E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3328 2 -71.9447 3 -72.2314 4 -93.2276 5 -92.8972
6 -93.0072 7 -92.7674 8 -92.6899 9 -92.6324 10 -80.0790
11 -40.1010 12 -40.0475 13 -40.1499 14 -39.9975 15 -40.0150
16 -40.1294 17 -40.2593 18 -40.1560 19 -44.4157 20 -39.6776
21 -39.7066 22 -39.9853 23 -39.8275 24 -39.8226 25 -39.7467
26 -39.8045 27 -39.7948 28 -42.9397 29 -42.8476
E-fermi : -5.0849 XC(G=0): -1.8714 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4483 2.00000
2 -20.3988 2.00000
3 -20.1034 2.00000
4 -19.6242 2.00000
5 -13.4906 2.00000
6 -12.9867 2.00000
7 -12.8007 2.00000
8 -12.6899 2.00000
9 -12.1423 2.00000
10 -11.4183 2.00000
11 -11.2497 2.00000
12 -10.7063 2.00000
13 -9.4090 2.00000
14 -9.2724 2.00000
15 -9.0535 2.00000
16 -8.8908 2.00000
17 -8.6686 2.00000
18 -8.4494 2.00000
19 -8.1474 2.00000
20 -8.0423 2.00000
21 -7.7991 2.00000
22 -7.6405 2.00000
23 -7.4106 2.00000
24 -7.3175 2.00000
25 -7.2706 2.00000
26 -7.2158 2.00000
27 -7.1433 2.00000
28 -6.9680 2.00000
29 -6.7986 2.00000
30 -5.7760 2.00001
31 -5.5024 2.01193
32 -5.2483 1.98846
33 -0.5677 -0.00000
34 -0.2924 -0.00000
35 -0.0449 -0.00000
36 0.0432 -0.00000
37 0.1363 -0.00000
38 0.4373 0.00000
39 0.5128 0.00000
40 0.6587 0.00000
41 0.7199 0.00000
42 0.8022 0.00000
43 0.8665 0.00000
44 0.9471 0.00000
45 1.0561 0.00000
46 1.1409 0.00000
47 1.2046 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4481 2.00000
2 -20.3988 2.00000
3 -20.1034 2.00000
4 -19.6242 2.00000
5 -13.4905 2.00000
6 -12.9867 2.00000
7 -12.8006 2.00000
8 -12.6898 2.00000
9 -12.1422 2.00000
10 -11.4180 2.00000
11 -11.2495 2.00000
12 -10.7062 2.00000
13 -9.4089 2.00000
14 -9.2723 2.00000
15 -9.0535 2.00000
16 -8.8908 2.00000
17 -8.6685 2.00000
18 -8.4493 2.00000
19 -8.1473 2.00000
20 -8.0423 2.00000
21 -7.7991 2.00000
22 -7.6406 2.00000
23 -7.4104 2.00000
24 -7.3174 2.00000
25 -7.2705 2.00000
26 -7.2156 2.00000
27 -7.1431 2.00000
28 -6.9678 2.00000
29 -6.7986 2.00000
30 -5.7758 2.00001
31 -5.5021 2.01199
32 -5.2481 1.98807
33 -0.5721 -0.00000
34 -0.2117 -0.00000
35 -0.0390 -0.00000
36 0.0781 -0.00000
37 0.1262 -0.00000
38 0.4540 0.00000
39 0.4883 0.00000
40 0.6608 0.00000
41 0.7426 0.00000
42 0.7939 0.00000
43 0.8941 0.00000
44 0.9362 0.00000
45 0.9716 0.00000
46 1.0186 0.00000
47 1.1258 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4482 2.00000
2 -20.3988 2.00000
3 -20.1034 2.00000
4 -19.6242 2.00000
5 -13.4904 2.00000
6 -12.9867 2.00000
7 -12.8006 2.00000
8 -12.6898 2.00000
9 -12.1422 2.00000
10 -11.4181 2.00000
11 -11.2496 2.00000
12 -10.7062 2.00000
13 -9.4089 2.00000
14 -9.2723 2.00000
15 -9.0535 2.00000
16 -8.8907 2.00000
17 -8.6685 2.00000
18 -8.4494 2.00000
19 -8.1474 2.00000
20 -8.0422 2.00000
21 -7.7990 2.00000
22 -7.6406 2.00000
23 -7.4105 2.00000
24 -7.3175 2.00000
25 -7.2706 2.00000
26 -7.2158 2.00000
27 -7.1432 2.00000
28 -6.9680 2.00000
29 -6.7985 2.00000
30 -5.7755 2.00001
31 -5.5019 2.01204
32 -5.2481 1.98790
33 -0.5747 -0.00000
34 -0.2740 -0.00000
35 0.0044 -0.00000
36 0.0914 -0.00000
37 0.1602 -0.00000
38 0.3748 0.00000
39 0.5401 0.00000
40 0.5982 0.00000
41 0.6920 0.00000
42 0.7559 0.00000
43 0.8829 0.00000
44 0.9771 0.00000
45 1.0325 0.00000
46 1.1475 0.00000
47 1.1802 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4481 2.00000
2 -20.3988 2.00000
3 -20.1034 2.00000
4 -19.6242 2.00000
5 -13.4904 2.00000
6 -12.9866 2.00000
7 -12.8005 2.00000
8 -12.6898 2.00000
9 -12.1422 2.00000
10 -11.4179 2.00000
11 -11.2494 2.00000
12 -10.7060 2.00000
13 -9.4088 2.00000
14 -9.2722 2.00000
15 -9.0534 2.00000
16 -8.8906 2.00000
17 -8.6684 2.00000
18 -8.4493 2.00000
19 -8.1472 2.00000
20 -8.0422 2.00000
21 -7.7991 2.00000
22 -7.6406 2.00000
23 -7.4103 2.00000
24 -7.3174 2.00000
25 -7.2705 2.00000
26 -7.2158 2.00000
27 -7.1431 2.00000
28 -6.9679 2.00000
29 -6.7985 2.00000
30 -5.7756 2.00001
31 -5.5018 2.01206
32 -5.2479 1.98751
33 -0.5782 -0.00000
34 -0.2056 -0.00000
35 0.0012 -0.00000
36 0.1011 -0.00000
37 0.2199 -0.00000
38 0.4211 0.00000
39 0.5030 0.00000
40 0.6130 0.00000
41 0.6727 0.00000
42 0.8394 0.00000
43 0.8498 0.00000
44 0.9397 0.00000
45 1.0080 0.00000
46 1.0282 0.00000
47 1.0758 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
13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.529 -3.448 -0.022 0.012 0.009 0.005 -0.005 -0.003
-3.448 1.656 0.030 -0.006 -0.005 -0.004 0.003 0.002
-0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.012 -0.006 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.009 -0.005 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.17111 -224.26483 -237.70229 230.38150 -63.34356 12.74709
Hartree 2489.11234 485.51671 447.80349 131.74826 -50.19837 4.12837
E(xc) -230.20333 -230.93300 -230.84317 0.21506 -0.00822 0.11568
Local -5273.21837 -915.98970 -863.28888 -358.06965 114.94074 -11.71394
n-local 108.54546 106.85517 104.61635 1.32311 0.63942 0.26256
augment -20.32307 -20.07832 -20.94186 0.05553 0.17851 -0.26891
Kinetic 773.92712 790.12518 791.66059 -5.46983 -2.22907 -5.36018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5194451 -3.2995094 -3.2264919 0.1839885 -0.0205491 -0.0893474
in kB -1.8687953 -2.4474070 -2.3932464 0.1364733 -0.0152423 -0.0662733
external PRESSURE = -2.2364829 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
-----------------------------------------------------------------------------------------------
0.348E+02 0.215E+02 -.145E+02 -.346E+02 -.201E+02 0.145E+02 -.107E+00 -.145E+01 -.198E-01 -.119E-01 0.867E-03 0.395E-02
-.314E+02 -.108E+02 -.257E+02 0.303E+02 0.118E+02 0.245E+02 0.106E+01 -.922E+00 0.129E+01 0.996E-02 -.345E-02 -.191E-02
0.597E+02 0.354E+02 0.615E+02 -.528E+02 -.358E+02 -.554E+02 -.694E+01 0.453E+00 -.603E+01 0.683E-02 -.674E-02 -.226E-02
0.110E+02 -.918E+02 -.997E+02 -.115E+02 0.928E+02 0.102E+03 0.543E+00 -.110E+01 -.215E+01 -.549E-02 0.427E-05 0.347E-02
0.992E+02 -.643E+01 0.234E+02 -.102E+03 0.672E+01 -.235E+02 0.233E+01 -.287E+00 0.593E-01 0.981E-03 -.342E-03 0.191E-02
-.262E+02 0.135E+03 -.131E+02 0.267E+02 -.137E+03 0.133E+02 -.509E+00 0.203E+01 -.211E+00 -.240E-02 -.320E-03 0.895E-03
-.545E+02 0.231E+01 0.120E+03 0.545E+02 -.268E+01 -.122E+03 -.200E-02 0.371E+00 0.209E+01 0.257E-02 -.148E-02 0.779E-03
-.865E+02 -.598E+02 -.366E+02 0.883E+02 0.601E+02 0.370E+02 -.183E+01 -.303E+00 -.418E+00 0.257E-03 -.195E-02 -.120E-02
0.445E+02 0.493E+02 -.122E+03 -.450E+02 -.499E+02 0.125E+03 0.511E+00 0.642E+00 -.235E+01 0.162E-02 -.956E-03 0.300E-03
-.114E+03 -.959E+02 0.776E+02 0.149E+03 0.910E+02 -.644E+02 -.352E+02 0.491E+01 -.132E+02 -.166E-01 0.229E-02 0.117E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.386E+00 -.316E-03 -.930E-04 0.209E-03
-.205E+02 -.685E+01 -.456E+02 0.224E+02 0.636E+01 0.482E+02 -.188E+01 0.483E+00 -.251E+01 -.424E-03 0.665E-04 0.471E-03
0.183E+02 -.382E+02 0.418E+01 -.191E+02 0.412E+02 -.422E+01 0.799E+00 -.299E+01 0.446E-01 0.499E-04 -.157E-03 0.339E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 0.661E-04 0.110E-03 -.908E-04
0.162E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.127E+01 0.266E+01 -.118E-03 -.375E-04 0.317E-03
-.176E+02 0.264E+02 0.281E+02 0.195E+02 -.270E+02 -.305E+02 -.190E+01 0.562E+00 0.233E+01 -.172E-03 -.345E-03 -.201E-04
0.208E+02 0.408E+02 0.287E+00 -.231E+02 -.428E+02 -.439E+00 0.234E+01 0.200E+01 0.155E+00 -.149E-03 0.189E-03 0.210E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.434E+00 -.265E+01 -.231E-03 -.151E-03 0.213E-03
0.233E+02 -.354E+02 0.964E+02 -.260E+02 0.374E+02 -.104E+03 0.274E+01 -.201E+01 0.753E+01 -.206E-02 0.991E-03 -.300E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.374E+02 -.780E+00 -.250E+01 0.160E+01 0.421E-03 -.288E-03 0.122E-03
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.381E+02 -.322E+02 -.128E+01 0.245E+01 0.132E+01 0.287E-04 -.591E-04 0.352E-03
-.190E+02 -.146E+02 0.281E+02 0.204E+02 0.151E+02 -.307E+02 -.143E+01 -.505E+00 0.260E+01 0.157E-03 -.493E-03 0.296E-03
-.223E+02 0.181E+02 -.281E+02 0.240E+02 -.199E+02 0.298E+02 -.170E+01 0.189E+01 -.175E+01 0.552E-04 -.576E-04 -.158E-03
-.438E+01 -.403E+02 -.223E+02 0.412E+01 0.430E+02 0.237E+02 0.243E+00 -.267E+01 -.146E+01 0.205E-03 0.396E-04 -.200E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.158E+01 -.468E+00 0.305E-04 -.173E-03 0.119E-03
-.124E+02 0.371E+01 -.446E+02 0.141E+02 -.345E+01 0.471E+02 -.171E+01 -.256E+00 -.249E+01 0.166E-04 -.184E-03 -.109E-03
0.879E+01 0.443E+02 -.134E+02 -.950E+01 -.473E+02 0.130E+02 0.711E+00 0.296E+01 0.366E+00 0.240E-03 -.232E-03 -.103E-03
0.332E+02 0.704E+02 0.385E+02 -.360E+02 -.765E+02 -.413E+02 0.280E+01 0.613E+01 0.275E+01 0.110E-03 -.131E-02 -.285E-03
0.508E+02 -.477E+02 0.729E+00 -.559E+02 0.528E+02 0.326E+00 0.505E+01 -.511E+01 -.106E+01 -.810E-03 0.775E-03 0.307E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.387E+01 0.146E+02 -.711E-13 0.711E-14 -.611E-13 -.309E+02 0.388E+01 -.146E+02 -.170E-01 -.135E-01 0.609E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79371 5.86155 6.25982 0.054127 0.000706 -0.002326
11.67819 5.61112 6.56462 -0.034672 -0.000437 0.012663
9.41710 5.08898 4.95639 -0.029052 0.019397 0.012128
4.81789 7.24282 6.51729 0.000234 -0.016277 0.006970
2.06912 5.98679 5.97515 -0.022389 -0.002593 -0.001479
4.45609 4.23729 6.33502 0.001698 -0.002523 -0.000713
11.10755 5.38832 4.92756 -0.001619 0.002300 -0.008097
13.22380 6.33212 6.91844 0.004594 0.002548 0.003744
10.72768 4.98473 7.89463 -0.005710 0.000126 -0.002732
5.91139 7.48834 5.28854 0.044610 0.003842 -0.034872
3.92824 8.42693 6.69395 0.004828 -0.001662 0.000773
5.69707 7.00786 7.69403 0.007499 -0.001179 -0.003851
1.69794 7.43143 5.95363 0.007202 0.003138 -0.002811
1.32526 5.28655 7.06098 0.001338 0.002821 -0.012314
1.68964 5.36113 4.67122 0.012199 0.001037 -0.000770
5.38602 3.96445 5.19775 0.004148 -0.001849 -0.001174
3.30749 3.28511 6.25561 0.010649 -0.003411 0.002865
5.19705 4.03031 7.61425 0.012063 -0.000168 -0.000708
5.56094 7.72356 4.41389 0.015781 -0.003670 0.014614
11.49177 6.61341 4.16128 -0.003890 -0.001117 0.005444
11.72046 4.18599 4.28425 -0.015360 -0.003913 0.002343
13.93821 6.56870 5.62285 -0.003833 -0.012093 0.016067
14.04436 5.41850 7.76439 -0.009585 0.009711 0.019757
13.10102 7.64002 7.63316 -0.014960 0.008610 -0.002954
9.47144 5.75802 8.12317 -0.012840 -0.006720 -0.008144
11.58722 5.12505 9.11336 -0.017030 0.000415 0.002979
10.38463 3.54283 7.71462 -0.006861 -0.005516 -0.004087
9.02481 4.23769 4.56792 -0.002376 0.007855 -0.009908
8.71041 5.80603 5.09926 -0.000795 0.000623 -0.003409
-----------------------------------------------------------------------------------
total drift: 0.008813 -0.003930 0.010485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5020556505 eV
energy without entropy= -134.5172750203 energy(sigma->0) = -134.50712877
d Force =-0.1271206E-02[-0.131E-02,-0.123E-02] d Energy =-0.1258546E-02-0.127E-04
d Force = 0.1681992E+00[ 0.167E+00, 0.169E+00] d Ewald = 0.1681996E+00-0.365E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.655E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.3822
eigenvalue spectrum of G is 24.8839 9.0280 9.0280 6.1321 6.1321 2.9767 1.0221 1.3145 1.3145 1.4241
0.5211 0.1885 0.5009 0.5009 0.7653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1100745E-03 (-0.1473387E-02)
number of electron 64.0000021 magnetization
augmentation part 0.4922068 magnetization
free energy = -0.134502164479E+03 energy without entropy= -0.134517377753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.1883377E-04 (-0.2481229E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4921948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
0.8399
free energy = -0.134502183313E+03 energy without entropy= -0.134517370793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1370981E-05 (-0.5201169E-06)
number of electron 64.0000021 magnetization
augmentation part 0.4921948 magnetization
free energy = -0.134502181942E+03 energy without entropy= -0.134517364321E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3332 2 -71.9451 3 -72.2320 4 -93.2272 5 -92.8975
6 -93.0071 7 -92.7680 8 -92.6889 9 -92.6325 10 -80.0760
11 -40.1002 12 -40.0474 13 -40.1509 14 -39.9978 15 -40.0150
16 -40.1303 17 -40.2602 18 -40.1548 19 -44.4159 20 -39.6752
21 -39.7083 22 -39.9847 23 -39.8260 24 -39.8215 25 -39.7465
26 -39.8034 27 -39.7963 28 -42.9415 29 -42.8485
E-fermi : -5.0855 XC(G=0): -1.8727 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4464 2.00000
2 -20.4007 2.00000
3 -20.1030 2.00000
4 -19.6247 2.00000
5 -13.4896 2.00000
6 -12.9865 2.00000
7 -12.8006 2.00000
8 -12.6897 2.00000
9 -12.1421 2.00000
10 -11.4188 2.00000
11 -11.2495 2.00000
12 -10.7059 2.00000
13 -9.4091 2.00000
14 -9.2722 2.00000
15 -9.0532 2.00000
16 -8.8908 2.00000
17 -8.6679 2.00000
18 -8.4494 2.00000
19 -8.1468 2.00000
20 -8.0432 2.00000
21 -7.7990 2.00000
22 -7.6404 2.00000
23 -7.4103 2.00000
24 -7.3173 2.00000
25 -7.2707 2.00000
26 -7.2145 2.00000
27 -7.1430 2.00000
28 -6.9676 2.00000
29 -6.7983 2.00000
30 -5.7758 2.00001
31 -5.5037 2.01178
32 -5.2489 1.98860
33 -0.5683 -0.00000
34 -0.2932 -0.00000
35 -0.0449 -0.00000
36 0.0436 -0.00000
37 0.1359 -0.00000
38 0.4373 0.00000
39 0.5122 0.00000
40 0.6586 0.00000
41 0.7192 0.00000
42 0.8019 0.00000
43 0.8662 0.00000
44 0.9459 0.00000
45 1.0561 0.00000
46 1.1410 0.00000
47 1.2038 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4463 2.00000
2 -20.4007 2.00000
3 -20.1030 2.00000
4 -19.6247 2.00000
5 -13.4895 2.00000
6 -12.9865 2.00000
7 -12.8006 2.00000
8 -12.6897 2.00000
9 -12.1420 2.00000
10 -11.4185 2.00000
11 -11.2493 2.00000
12 -10.7057 2.00000
13 -9.4090 2.00000
14 -9.2720 2.00000
15 -9.0532 2.00000
16 -8.8907 2.00000
17 -8.6678 2.00000
18 -8.4493 2.00000
19 -8.1467 2.00000
20 -8.0432 2.00000
21 -7.7991 2.00000
22 -7.6404 2.00000
23 -7.4101 2.00000
24 -7.3173 2.00000
25 -7.2706 2.00000
26 -7.2144 2.00000
27 -7.1428 2.00000
28 -6.9674 2.00000
29 -6.7983 2.00000
30 -5.7757 2.00001
31 -5.5034 2.01184
32 -5.2488 1.98822
33 -0.5725 -0.00000
34 -0.2123 -0.00000
35 -0.0391 -0.00000
36 0.0774 -0.00000
37 0.1267 -0.00000
38 0.4532 0.00000
39 0.4883 0.00000
40 0.6607 0.00000
41 0.7421 0.00000
42 0.7941 0.00000
43 0.8937 0.00000
44 0.9362 0.00000
45 0.9710 0.00000
46 1.0180 0.00000
47 1.1246 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4463 2.00000
2 -20.4006 2.00000
3 -20.1030 2.00000
4 -19.6247 2.00000
5 -13.4894 2.00000
6 -12.9865 2.00000
7 -12.8005 2.00000
8 -12.6897 2.00000
9 -12.1420 2.00000
10 -11.4187 2.00000
11 -11.2494 2.00000
12 -10.7058 2.00000
13 -9.4090 2.00000
14 -9.2721 2.00000
15 -9.0532 2.00000
16 -8.8907 2.00000
17 -8.6678 2.00000
18 -8.4493 2.00000
19 -8.1467 2.00000
20 -8.0431 2.00000
21 -7.7989 2.00000
22 -7.6404 2.00000
23 -7.4102 2.00000
24 -7.3173 2.00000
25 -7.2707 2.00000
26 -7.2145 2.00000
27 -7.1429 2.00000
28 -6.9675 2.00000
29 -6.7982 2.00000
30 -5.7754 2.00001
31 -5.5032 2.01189
32 -5.2487 1.98805
33 -0.5752 -0.00000
34 -0.2746 -0.00000
35 0.0045 -0.00000
36 0.0915 -0.00000
37 0.1601 -0.00000
38 0.3728 0.00000
39 0.5403 0.00000
40 0.5982 0.00000
41 0.6918 0.00000
42 0.7555 0.00000
43 0.8823 0.00000
44 0.9777 0.00000
45 1.0325 0.00000
46 1.1472 0.00000
47 1.1791 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4462 2.00000
2 -20.4006 2.00000
3 -20.1030 2.00000
4 -19.6246 2.00000
5 -13.4894 2.00000
6 -12.9865 2.00000
7 -12.8004 2.00000
8 -12.6897 2.00000
9 -12.1420 2.00000
10 -11.4184 2.00000
11 -11.2493 2.00000
12 -10.7056 2.00000
13 -9.4089 2.00000
14 -9.2719 2.00000
15 -9.0531 2.00000
16 -8.8906 2.00000
17 -8.6677 2.00000
18 -8.4493 2.00000
19 -8.1465 2.00000
20 -8.0431 2.00000
21 -7.7991 2.00000
22 -7.6404 2.00000
23 -7.4100 2.00000
24 -7.3172 2.00000
25 -7.2706 2.00000
26 -7.2145 2.00000
27 -7.1428 2.00000
28 -6.9674 2.00000
29 -6.7982 2.00000
30 -5.7754 2.00001
31 -5.5031 2.01191
32 -5.2486 1.98765
33 -0.5787 -0.00000
34 -0.2061 -0.00000
35 0.0013 -0.00000
36 0.1006 -0.00000
37 0.2203 -0.00000
38 0.4190 0.00000
39 0.5024 0.00000
40 0.6130 0.00000
41 0.6729 0.00000
42 0.8375 0.00000
43 0.8500 0.00000
44 0.9403 0.00000
45 1.0080 0.00000
46 1.0268 0.00000
47 1.0763 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
13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.012 0.006 0.005 -0.005 -0.003
-3.448 1.656 0.030 -0.006 -0.003 -0.004 0.003 0.002
-0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.012 -0.006 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.006 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.24125 -224.23010 -237.70741 230.36618 -63.27709 12.73145
Hartree 2489.18253 485.53904 447.78607 131.72141 -50.20767 4.10672
E(xc) -230.20422 -230.93417 -230.84243 0.21449 -0.00831 0.11621
Local -5273.37200 -916.06640 -863.25678 -358.03970 114.89750 -11.65500
n-local 108.55403 106.86439 104.60750 1.33168 0.64821 0.25623
augment -20.32578 -20.08082 -20.94368 0.05551 0.17794 -0.26916
Kinetic 773.92443 790.12700 791.63386 -5.45977 -2.24454 -5.37671
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5304653 -3.3117729 -3.2535749 0.1898091 -0.0139588 -0.0902518
in kB -1.8769695 -2.4565035 -2.4133351 0.1407906 -0.0103539 -0.0669442
external PRESSURE = -2.2489360 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
-----------------------------------------------------------------------------------------------
0.348E+02 0.215E+02 -.145E+02 -.347E+02 -.201E+02 0.146E+02 -.109E+00 -.145E+01 -.393E-01 -.147E-01 -.121E-04 -.106E-01
-.314E+02 -.108E+02 -.257E+02 0.303E+02 0.118E+02 0.244E+02 0.106E+01 -.925E+00 0.128E+01 -.181E-02 -.458E-02 -.619E-02
0.597E+02 0.354E+02 0.613E+02 -.528E+02 -.359E+02 -.552E+02 -.693E+01 0.493E+00 -.613E+01 0.663E-02 0.689E-02 -.288E-01
0.109E+02 -.918E+02 -.996E+02 -.115E+02 0.929E+02 0.102E+03 0.550E+00 -.108E+01 -.216E+01 -.591E-03 0.262E-02 -.127E-02
0.992E+02 -.644E+01 0.234E+02 -.102E+03 0.673E+01 -.235E+02 0.235E+01 -.289E+00 0.615E-01 -.204E-03 -.582E-03 -.167E-02
-.261E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.508E+00 0.203E+01 -.206E+00 -.192E-02 -.109E-02 -.907E-03
-.545E+02 0.231E+01 0.120E+03 0.545E+02 -.268E+01 -.122E+03 0.111E-01 0.383E+00 0.210E+01 -.572E-03 -.296E-03 -.370E-02
-.865E+02 -.598E+02 -.366E+02 0.883E+02 0.601E+02 0.370E+02 -.182E+01 -.294E+00 -.413E+00 0.182E-02 -.863E-03 -.114E-02
0.444E+02 0.493E+02 -.122E+03 -.450E+02 -.499E+02 0.125E+03 0.511E+00 0.647E+00 -.235E+01 0.614E-03 -.972E-03 0.591E-03
-.113E+03 -.959E+02 0.777E+02 0.149E+03 0.910E+02 -.645E+02 -.352E+02 0.493E+01 -.132E+02 -.107E-01 0.126E-01 0.169E-01
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.387E+00 -.387E-03 0.338E-03 0.238E-04
-.205E+02 -.686E+01 -.456E+02 0.224E+02 0.638E+01 0.482E+02 -.187E+01 0.482E+00 -.251E+01 -.422E-03 0.102E-03 0.342E-03
0.183E+02 -.382E+02 0.417E+01 -.191E+02 0.412E+02 -.422E+01 0.799E+00 -.299E+01 0.443E-01 -.325E-03 -.196E-03 -.564E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 -.381E-03 -.166E-03 -.544E-03
0.162E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.127E+01 0.266E+01 -.369E-03 -.925E-04 -.140E-03
-.175E+02 0.264E+02 0.281E+02 0.195E+02 -.270E+02 -.305E+02 -.190E+01 0.561E+00 0.233E+01 -.177E-03 -.280E-03 -.241E-03
0.208E+02 0.408E+02 0.286E+00 -.231E+02 -.428E+02 -.438E+00 0.234E+01 0.200E+01 0.155E+00 -.551E-03 0.148E-03 -.182E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.434E+00 -.265E+01 -.500E-03 0.169E-03 0.175E-03
0.233E+02 -.354E+02 0.964E+02 -.260E+02 0.374E+02 -.104E+03 0.274E+01 -.201E+01 0.753E+01 -.745E-03 0.717E-03 0.529E-03
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.374E+02 -.780E+00 -.250E+01 0.159E+01 -.160E-03 -.484E-03 -.786E-04
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.381E+02 -.322E+02 -.128E+01 0.245E+01 0.133E+01 0.179E-03 0.272E-03 -.962E-04
-.190E+02 -.146E+02 0.281E+02 0.205E+02 0.151E+02 -.307E+02 -.143E+01 -.504E+00 0.260E+01 0.525E-03 -.932E-06 -.443E-03
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.298E+02 -.170E+01 0.189E+01 -.175E+01 0.902E-03 -.558E-03 -.483E-03
-.438E+01 -.403E+02 -.223E+02 0.412E+01 0.430E+02 0.237E+02 0.243E+00 -.267E+01 -.145E+01 0.740E-03 -.166E-03 0.403E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.158E+01 -.468E+00 0.331E-03 -.241E-04 0.436E-03
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.345E+01 0.471E+02 -.171E+01 -.256E+00 -.248E+01 0.107E-03 -.389E-03 0.210E-03
0.878E+01 0.443E+02 -.134E+02 -.950E+01 -.473E+02 0.130E+02 0.711E+00 0.296E+01 0.366E+00 0.385E-03 -.364E-03 0.125E-04
0.332E+02 0.703E+02 0.387E+02 -.360E+02 -.765E+02 -.415E+02 0.281E+01 0.612E+01 0.276E+01 0.911E-03 0.398E-03 -.228E-02
0.508E+02 -.477E+02 0.791E+00 -.559E+02 0.528E+02 0.260E+00 0.505E+01 -.511E+01 -.105E+01 0.459E-03 0.654E-03 -.267E-02
-----------------------------------------------------------------------------------------------
0.309E+02 -.398E+01 0.148E+02 -.497E-13 -.995E-13 0.755E-13 -.308E+02 0.396E+01 -.147E+02 -.209E-01 0.138E-01 -.424E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79418 5.86151 6.26031 0.043428 -0.002253 -0.005045
11.67821 5.61119 6.56469 -0.044380 -0.006257 0.006133
9.41685 5.08858 4.95769 -0.031432 0.017987 0.013411
4.81829 7.24272 6.51709 0.000938 -0.012304 0.005991
2.06930 5.98692 5.97533 -0.015491 -0.005054 0.001114
4.45630 4.23712 6.33491 0.002890 -0.000087 0.004670
11.10709 5.38801 4.92752 0.009832 0.012517 -0.003569
13.22334 6.33223 6.91840 0.012365 0.004649 0.006322
10.72739 4.98464 7.89452 -0.002110 0.005522 -0.000861
5.91172 7.48792 5.28802 0.041084 0.003431 -0.031255
3.92842 8.42674 6.69387 0.006304 -0.002278 -0.000064
5.69742 7.00801 7.69386 0.008673 -0.000949 -0.003796
1.69821 7.43147 5.95399 0.007062 0.004855 -0.002936
1.32549 5.28662 7.06113 0.001269 0.002767 -0.012131
1.68990 5.36126 4.67147 0.012292 0.000701 -0.001964
5.38608 3.96459 5.19761 0.005263 -0.002588 -0.002806
3.30772 3.28501 6.25566 0.009925 -0.003829 0.002356
5.19739 4.02998 7.61422 0.011167 -0.000367 -0.003223
5.56107 7.72345 4.41353 0.014325 -0.003033 0.012356
11.49166 6.61332 4.16117 -0.005716 -0.004887 0.007214
11.72007 4.18597 4.28412 -0.014940 -0.006517 0.001776
13.93813 6.56844 5.62297 -0.003687 -0.012015 0.015606
14.04385 5.41883 7.76472 -0.009577 0.010547 0.019472
13.10056 7.64039 7.63274 -0.014787 0.008292 -0.003324
9.47118 5.75814 8.12292 -0.011928 -0.007792 -0.008264
11.58708 5.12522 9.11330 -0.018816 -0.000152 0.001390
10.38457 3.54284 7.71467 -0.007459 -0.007977 -0.004632
9.02453 4.23833 4.56709 -0.003598 0.004387 -0.010876
8.71051 5.80615 5.09951 -0.002898 0.002684 -0.003066
-----------------------------------------------------------------------------------
total drift: 0.005392 -0.003175 0.012202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5021819416 eV
energy without entropy= -134.5173643211 energy(sigma->0) = -134.50724273
d Force = 0.1266697E-03[ 0.117E-03, 0.137E-03] d Energy = 0.1262911E-03 0.379E-06
d Force =-0.9974964E-01[-0.994E-01,-0.100E+00] d Ewald =-0.9974967E-01 0.246E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.624E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.1538
eigenvalue spectrum of G is 21.1092 8.8620 8.8620 6.2774 6.2774 3.1035 1.0069 0.5753 1.6419 1.1591
1.1591 1.1028 0.4042 0.4042 0.3615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) :-0.1556854E-03 (-0.6177244E-03)
number of electron 64.0000021 magnetization
augmentation part 0.4920774 magnetization
free energy = -0.134502338998E+03 energy without entropy= -0.134517581969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8823553E-05 (-0.1193584E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4921517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
0.9952
free energy = -0.134502347821E+03 energy without entropy= -0.134517589913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8999359E-06 (-0.2921410E-06)
number of electron 64.0000021 magnetization
augmentation part 0.4921517 magnetization
free energy = -0.134502346922E+03 energy without entropy= -0.134517584031E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3331 2 -71.9457 3 -72.2307 4 -93.2272 5 -92.8974
6 -93.0069 7 -92.7680 8 -92.6891 9 -92.6323 10 -80.0774
11 -40.1005 12 -40.0464 13 -40.1498 14 -39.9978 15 -40.0149
16 -40.1294 17 -40.2596 18 -40.1547 19 -44.4143 20 -39.6777
21 -39.7076 22 -39.9848 23 -39.8269 24 -39.8213 25 -39.7465
26 -39.8041 27 -39.7945 28 -42.9395 29 -42.8477
E-fermi : -5.0857 XC(G=0): -1.8749 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4473 2.00000
2 -20.3992 2.00000
3 -20.1033 2.00000
4 -19.6247 2.00000
5 -13.4896 2.00000
6 -12.9863 2.00000
7 -12.8008 2.00000
8 -12.6897 2.00000
9 -12.1420 2.00000
10 -11.4173 2.00000
11 -11.2488 2.00000
12 -10.7062 2.00000
13 -9.4084 2.00000
14 -9.2722 2.00000
15 -9.0532 2.00000
16 -8.8912 2.00000
17 -8.6683 2.00000
18 -8.4494 2.00000
19 -8.1472 2.00000
20 -8.0426 2.00000
21 -7.7991 2.00000
22 -7.6400 2.00000
23 -7.4101 2.00000
24 -7.3172 2.00000
25 -7.2709 2.00000
26 -7.2154 2.00000
27 -7.1433 2.00000
28 -6.9677 2.00000
29 -6.7986 2.00000
30 -5.7758 2.00001
31 -5.5029 2.01200
32 -5.2491 1.98839
33 -0.5690 -0.00000
34 -0.2940 -0.00000
35 -0.0455 -0.00000
36 0.0440 -0.00000
37 0.1353 -0.00000
38 0.4369 0.00000
39 0.5115 0.00000
40 0.6579 0.00000
41 0.7181 0.00000
42 0.8017 0.00000
43 0.8662 0.00000
44 0.9432 0.00000
45 1.0558 0.00000
46 1.1410 0.00000
47 1.2025 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4472 2.00000
2 -20.3992 2.00000
3 -20.1033 2.00000
4 -19.6247 2.00000
5 -13.4896 2.00000
6 -12.9863 2.00000
7 -12.8008 2.00000
8 -12.6897 2.00000
9 -12.1419 2.00000
10 -11.4170 2.00000
11 -11.2487 2.00000
12 -10.7060 2.00000
13 -9.4083 2.00000
14 -9.2720 2.00000
15 -9.0531 2.00000
16 -8.8912 2.00000
17 -8.6682 2.00000
18 -8.4493 2.00000
19 -8.1471 2.00000
20 -8.0426 2.00000
21 -7.7991 2.00000
22 -7.6401 2.00000
23 -7.4098 2.00000
24 -7.3172 2.00000
25 -7.2708 2.00000
26 -7.2153 2.00000
27 -7.1431 2.00000
28 -6.9675 2.00000
29 -6.7986 2.00000
30 -5.7756 2.00001
31 -5.5026 2.01206
32 -5.2489 1.98800
33 -0.5732 -0.00000
34 -0.2129 -0.00000
35 -0.0399 -0.00000
36 0.0764 -0.00000
37 0.1270 -0.00000
38 0.4523 0.00000
39 0.4880 0.00000
40 0.6603 0.00000
41 0.7411 0.00000
42 0.7947 0.00000
43 0.8935 0.00000
44 0.9366 0.00000
45 0.9693 0.00000
46 1.0181 0.00000
47 1.1226 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4472 2.00000
2 -20.3992 2.00000
3 -20.1033 2.00000
4 -19.6247 2.00000
5 -13.4895 2.00000
6 -12.9863 2.00000
7 -12.8007 2.00000
8 -12.6897 2.00000
9 -12.1419 2.00000
10 -11.4171 2.00000
11 -11.2487 2.00000
12 -10.7061 2.00000
13 -9.4083 2.00000
14 -9.2721 2.00000
15 -9.0531 2.00000
16 -8.8911 2.00000
17 -8.6682 2.00000
18 -8.4493 2.00000
19 -8.1471 2.00000
20 -8.0425 2.00000
21 -7.7990 2.00000
22 -7.6400 2.00000
23 -7.4099 2.00000
24 -7.3172 2.00000
25 -7.2709 2.00000
26 -7.2155 2.00000
27 -7.1433 2.00000
28 -6.9677 2.00000
29 -6.7985 2.00000
30 -5.7754 2.00001
31 -5.5024 2.01211
32 -5.2488 1.98783
33 -0.5761 -0.00000
34 -0.2750 -0.00000
35 0.0042 -0.00000
36 0.0918 -0.00000
37 0.1599 -0.00000
38 0.3692 0.00000
39 0.5402 0.00000
40 0.5982 0.00000
41 0.6918 0.00000
42 0.7553 0.00000
43 0.8816 0.00000
44 0.9780 0.00000
45 1.0317 0.00000
46 1.1473 0.00000
47 1.1768 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4471 2.00000
2 -20.3992 2.00000
3 -20.1033 2.00000
4 -19.6246 2.00000
5 -13.4894 2.00000
6 -12.9863 2.00000
7 -12.8006 2.00000
8 -12.6897 2.00000
9 -12.1419 2.00000
10 -11.4169 2.00000
11 -11.2486 2.00000
12 -10.7059 2.00000
13 -9.4082 2.00000
14 -9.2719 2.00000
15 -9.0531 2.00000
16 -8.8910 2.00000
17 -8.6682 2.00000
18 -8.4493 2.00000
19 -8.1469 2.00000
20 -8.0425 2.00000
21 -7.7991 2.00000
22 -7.6400 2.00000
23 -7.4098 2.00000
24 -7.3171 2.00000
25 -7.2708 2.00000
26 -7.2155 2.00000
27 -7.1432 2.00000
28 -6.9676 2.00000
29 -6.7985 2.00000
30 -5.7754 2.00001
31 -5.5023 2.01213
32 -5.2487 1.98744
33 -0.5795 -0.00000
34 -0.2064 -0.00000
35 0.0009 -0.00000
36 0.1001 -0.00000
37 0.2205 -0.00000
38 0.4155 0.00000
39 0.5023 0.00000
40 0.6128 0.00000
41 0.6727 0.00000
42 0.8344 0.00000
43 0.8505 0.00000
44 0.9408 0.00000
45 1.0081 0.00000
46 1.0246 0.00000
47 1.0759 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
13.788 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.012 0.006 0.005 -0.005 -0.003
-3.448 1.656 0.030 -0.006 -0.002 -0.004 0.003 0.002
-0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.012 -0.006 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.006 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.08046 -224.22039 -237.51637 230.27927 -63.30149 12.75388
Hartree 2489.11434 485.59685 447.83824 131.66824 -50.21567 4.13691
E(xc) -230.20290 -230.93268 -230.84183 0.21493 -0.00770 0.11654
Local -5273.14722 -916.14440 -863.48840 -357.90008 114.93777 -11.70374
n-local 108.54372 106.86192 104.62772 1.32334 0.64235 0.25437
augment -20.32504 -20.08009 -20.94456 0.05589 0.17805 -0.26918
Kinetic 773.92688 790.12990 791.60969 -5.45745 -2.25241 -5.38087
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5404709 -3.3195986 -3.2462054 0.1841417 -0.0190999 -0.0920990
in kB -1.8843911 -2.4623082 -2.4078688 0.1365869 -0.0141674 -0.0683143
external PRESSURE = -2.2515227 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
-----------------------------------------------------------------------------------------------
0.348E+02 0.215E+02 -.146E+02 -.347E+02 -.201E+02 0.146E+02 -.111E+00 -.145E+01 -.438E-01 -.515E-02 0.359E-02 0.548E-03
-.315E+02 -.109E+02 -.257E+02 0.303E+02 0.118E+02 0.245E+02 0.106E+01 -.922E+00 0.128E+01 0.160E-01 0.260E-02 0.331E-02
0.597E+02 0.355E+02 0.613E+02 -.528E+02 -.360E+02 -.551E+02 -.693E+01 0.509E+00 -.615E+01 0.742E-02 -.533E-03 -.625E-02
0.110E+02 -.918E+02 -.996E+02 -.115E+02 0.929E+02 0.102E+03 0.546E+00 -.109E+01 -.216E+01 -.192E-02 0.915E-03 -.194E-03
0.992E+02 -.645E+01 0.234E+02 -.102E+03 0.673E+01 -.235E+02 0.234E+01 -.285E+00 0.554E-01 -.196E-02 0.657E-03 0.300E-03
-.261E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.506E+00 0.203E+01 -.209E+00 -.169E-02 0.244E-03 -.301E-03
-.545E+02 0.232E+01 0.120E+03 0.545E+02 -.269E+01 -.122E+03 -.533E-02 0.374E+00 0.209E+01 0.218E-02 0.495E-03 -.177E-02
-.865E+02 -.598E+02 -.366E+02 0.883E+02 0.601E+02 0.370E+02 -.183E+01 -.296E+00 -.417E+00 0.171E-02 -.600E-03 -.667E-03
0.444E+02 0.493E+02 -.123E+03 -.450E+02 -.499E+02 0.125E+03 0.507E+00 0.643E+00 -.235E+01 0.285E-02 0.256E-03 0.128E-02
-.113E+03 -.959E+02 0.777E+02 0.149E+03 0.910E+02 -.645E+02 -.352E+02 0.493E+01 -.132E+02 -.907E-02 0.102E-02 -.203E-02
0.198E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.387E+00 -.440E-03 0.132E-03 -.111E-03
-.205E+02 -.686E+01 -.456E+02 0.224E+02 0.638E+01 0.482E+02 -.187E+01 0.482E+00 -.251E+01 -.797E-03 0.176E-03 0.913E-04
0.183E+02 -.382E+02 0.417E+01 -.191E+02 0.412E+02 -.422E+01 0.799E+00 -.299E+01 0.441E-01 -.740E-03 -.168E-03 0.850E-04
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 -.123E-02 0.353E-03 -.182E-04
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.164E+02 -.410E+02 0.804E+00 0.127E+01 0.266E+01 -.753E-03 0.145E-03 0.329E-03
-.175E+02 0.264E+02 0.281E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.561E+00 0.233E+01 -.493E-03 0.258E-03 -.128E-03
0.208E+02 0.408E+02 0.281E+00 -.231E+02 -.428E+02 -.433E+00 0.234E+01 0.200E+01 0.155E+00 -.505E-03 0.103E-03 -.206E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.435E+00 -.265E+01 -.630E-03 0.179E-03 0.196E-03
0.233E+02 -.354E+02 0.964E+02 -.260E+02 0.374E+02 -.104E+03 0.274E+01 -.201E+01 0.752E+01 -.764E-03 0.169E-03 -.119E-03
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.511E-03 0.236E-03 0.246E-04
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.381E+02 -.322E+02 -.128E+01 0.245E+01 0.133E+01 0.600E-03 0.211E-03 -.138E-03
-.190E+02 -.146E+02 0.281E+02 0.205E+02 0.151E+02 -.307E+02 -.143E+01 -.503E+00 0.260E+01 0.172E-03 0.184E-03 0.120E-03
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.298E+02 -.170E+01 0.189E+01 -.175E+01 0.114E-02 0.187E-04 -.926E-03
-.438E+01 -.403E+02 -.223E+02 0.412E+01 0.430E+02 0.237E+02 0.243E+00 -.267E+01 -.145E+01 0.755E-03 -.738E-03 0.187E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.158E+01 -.467E+00 0.704E-03 0.366E-03 0.289E-03
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.345E+01 0.471E+02 -.171E+01 -.256E+00 -.248E+01 0.758E-03 -.282E-05 0.297E-04
0.877E+01 0.443E+02 -.134E+02 -.949E+01 -.473E+02 0.130E+02 0.710E+00 0.296E+01 0.366E+00 0.681E-03 -.603E-04 0.178E-03
0.332E+02 0.703E+02 0.387E+02 -.360E+02 -.764E+02 -.415E+02 0.281E+01 0.612E+01 0.276E+01 0.911E-03 -.177E-03 -.568E-03
0.508E+02 -.477E+02 0.791E+00 -.558E+02 0.528E+02 0.258E+00 0.505E+01 -.511E+01 -.105E+01 0.204E-03 0.457E-03 -.664E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.396E+01 0.148E+02 0.213E-13 0.142E-12 -.107E-12 -.309E+02 0.395E+01 -.148E+02 0.105E-01 0.105E-01 -.711E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79459 5.86141 6.26031 0.045675 0.000474 -0.005499
11.67757 5.61120 6.56460 -0.035301 -0.001758 0.010517
9.41651 5.08858 4.95799 -0.028979 0.016050 0.009354
4.81879 7.24276 6.51689 -0.000192 -0.014163 0.010109
2.06989 5.98684 5.97531 -0.019277 -0.002658 -0.001243
4.45660 4.23710 6.33496 0.003581 -0.003121 0.003088
11.10706 5.38816 4.92760 -0.002630 0.004727 -0.005103
13.22297 6.33238 6.91851 0.007403 0.004384 0.004920
10.72703 4.98475 7.89455 -0.005884 0.000488 -0.002426
5.91208 7.48792 5.28793 0.040339 0.005403 -0.038771
3.92869 8.42655 6.69395 0.006693 -0.001655 -0.000666
5.69790 7.00800 7.69379 0.008182 -0.000579 -0.005048
1.69870 7.43148 5.95398 0.007635 0.003040 -0.002907
1.32618 5.28651 7.06103 -0.000100 0.001968 -0.011004
1.69033 5.36129 4.67133 0.012866 0.001090 -0.000780
5.38631 3.96439 5.19751 0.004392 -0.002383 -0.001553
3.30797 3.28497 6.25586 0.010490 -0.003160 0.002365
5.19777 4.02983 7.61418 0.011570 -0.000178 -0.002680
5.56122 7.72334 4.41335 0.017292 -0.004544 0.017712
11.49156 6.61314 4.16111 -0.004860 -0.002038 0.005720
11.71982 4.18591 4.28416 -0.015190 -0.005095 0.002339
13.93809 6.56804 5.62323 -0.003326 -0.012068 0.014799
14.04276 5.41907 7.76535 -0.007424 0.009028 0.020988
13.10014 7.64087 7.63231 -0.014984 0.007795 -0.003381
9.47066 5.75807 8.12286 -0.011432 -0.007986 -0.007788
11.58666 5.12530 9.11324 -0.017749 0.000531 0.002679
10.38439 3.54273 7.71468 -0.007019 -0.005192 -0.003926
9.02390 4.23860 4.56666 -0.000146 0.010862 -0.008516
8.71037 5.80644 5.09979 -0.001626 0.000739 -0.003300
-----------------------------------------------------------------------------------
total drift: 0.003944 -0.003481 0.010221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5023469216 eV
energy without entropy= -134.5175840309 energy(sigma->0) = -134.50742596
d Force = 0.1641978E-03[ 0.156E-03, 0.173E-03] d Energy = 0.1649800E-03-0.782E-06
d Force =-0.3996664E-01[-0.400E-01,-0.399E-01] d Ewald =-0.3996664E-01-0.152E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.608E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.1626
eigenvalue spectrum of G is 10.0796 10.0796 5.5600 5.5600 4.1525 2.3913 1.6726 1.6726 1.7108 1.7108
0.6093 0.6093 0.2701 0.6800 0.6800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 383
total energy-change (2. order) :-0.3997661E-03 (-0.3564333E-02)
number of electron 64.0000021 magnetization
augmentation part 0.4920339 magnetization
free energy = -0.134502747588E+03 energy without entropy= -0.134517994292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5685318E-04 (-0.7328976E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4921485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
0.9407
free energy = -0.134502804441E+03 energy without entropy= -0.134518038312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 338
total energy-change (2. order) : 0.5612776E-05 (-0.1283130E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4921485 magnetization
free energy = -0.134502798828E+03 energy without entropy= -0.134518051365E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3331 2 -71.9456 3 -72.2310 4 -93.2277 5 -92.8972
6 -93.0070 7 -92.7678 8 -92.6895 9 -92.6322 10 -80.0786
11 -40.0999 12 -40.0471 13 -40.1497 14 -39.9966 15 -40.0148
16 -40.1303 17 -40.2590 18 -40.1552 19 -44.4166 20 -39.6773
21 -39.7066 22 -39.9844 23 -39.8272 24 -39.8215 25 -39.7469
26 -39.8032 27 -39.7947 28 -42.9397 29 -42.8486
E-fermi : -5.0861 XC(G=0): -1.8761 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4483 2.00000
2 -20.3997 2.00000
3 -20.1029 2.00000
4 -19.6246 2.00000
5 -13.4898 2.00000
6 -12.9861 2.00000
7 -12.8007 2.00000
8 -12.6895 2.00000
9 -12.1421 2.00000
10 -11.4174 2.00000
11 -11.2485 2.00000
12 -10.7065 2.00000
13 -9.4076 2.00000
14 -9.2719 2.00000
15 -9.0531 2.00000
16 -8.8915 2.00000
17 -8.6688 2.00000
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30 -5.7758 2.00001
31 -5.5030 2.01206
32 -5.2494 1.98833
33 -0.5694 -0.00000
34 -0.2948 -0.00000
35 -0.0458 -0.00000
36 0.0449 -0.00000
37 0.1359 -0.00000
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39 0.5111 0.00000
40 0.6572 0.00000
41 0.7173 0.00000
42 0.8020 0.00000
43 0.8663 0.00000
44 0.9402 0.00000
45 1.0560 0.00000
46 1.1409 0.00000
47 1.2010 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4481 2.00000
2 -20.3996 2.00000
3 -20.1029 2.00000
4 -19.6246 2.00000
5 -13.4898 2.00000
6 -12.9861 2.00000
7 -12.8006 2.00000
8 -12.6895 2.00000
9 -12.1419 2.00000
10 -11.4172 2.00000
11 -11.2483 2.00000
12 -10.7064 2.00000
13 -9.4075 2.00000
14 -9.2718 2.00000
15 -9.0531 2.00000
16 -8.8914 2.00000
17 -8.6687 2.00000
18 -8.4490 2.00000
19 -8.1473 2.00000
20 -8.0425 2.00000
21 -7.7989 2.00000
22 -7.6398 2.00000
23 -7.4098 2.00000
24 -7.3173 2.00000
25 -7.2706 2.00000
26 -7.2154 2.00000
27 -7.1435 2.00000
28 -6.9674 2.00000
29 -6.7995 2.00000
30 -5.7757 2.00001
31 -5.5027 2.01212
32 -5.2493 1.98794
33 -0.5736 -0.00000
34 -0.2134 -0.00000
35 -0.0403 -0.00000
36 0.0764 -0.00000
37 0.1275 -0.00000
38 0.4512 0.00000
39 0.4879 0.00000
40 0.6602 0.00000
41 0.7407 0.00000
42 0.7965 0.00000
43 0.8933 0.00000
44 0.9374 0.00000
45 0.9678 0.00000
46 1.0183 0.00000
47 1.1216 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4482 2.00000
2 -20.3996 2.00000
3 -20.1029 2.00000
4 -19.6246 2.00000
5 -13.4897 2.00000
6 -12.9861 2.00000
7 -12.8006 2.00000
8 -12.6894 2.00000
9 -12.1420 2.00000
10 -11.4173 2.00000
11 -11.2483 2.00000
12 -10.7064 2.00000
13 -9.4075 2.00000
14 -9.2719 2.00000
15 -9.0530 2.00000
16 -8.8913 2.00000
17 -8.6687 2.00000
18 -8.4491 2.00000
19 -8.1474 2.00000
20 -8.0425 2.00000
21 -7.7987 2.00000
22 -7.6398 2.00000
23 -7.4099 2.00000
24 -7.3174 2.00000
25 -7.2707 2.00000
26 -7.2155 2.00000
27 -7.1437 2.00000
28 -6.9676 2.00000
29 -6.7994 2.00000
30 -5.7754 2.00001
31 -5.5025 2.01217
32 -5.2492 1.98777
33 -0.5766 -0.00000
34 -0.2753 -0.00000
35 0.0039 -0.00000
36 0.0923 -0.00000
37 0.1606 -0.00000
38 0.3666 0.00000
39 0.5409 0.00000
40 0.5984 0.00000
41 0.6919 0.00000
42 0.7552 0.00000
43 0.8821 0.00000
44 0.9795 0.00000
45 1.0306 0.00000
46 1.1475 0.00000
47 1.1748 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4481 2.00000
2 -20.3996 2.00000
3 -20.1029 2.00000
4 -19.6246 2.00000
5 -13.4897 2.00000
6 -12.9861 2.00000
7 -12.8005 2.00000
8 -12.6894 2.00000
9 -12.1419 2.00000
10 -11.4170 2.00000
11 -11.2482 2.00000
12 -10.7062 2.00000
13 -9.4074 2.00000
14 -9.2717 2.00000
15 -9.0530 2.00000
16 -8.8912 2.00000
17 -8.6686 2.00000
18 -8.4490 2.00000
19 -8.1472 2.00000
20 -8.0424 2.00000
21 -7.7989 2.00000
22 -7.6398 2.00000
23 -7.4098 2.00000
24 -7.3173 2.00000
25 -7.2706 2.00000
26 -7.2155 2.00000
27 -7.1435 2.00000
28 -6.9675 2.00000
29 -6.7994 2.00000
30 -5.7754 2.00001
31 -5.5024 2.01219
32 -5.2491 1.98738
33 -0.5799 -0.00000
34 -0.2066 -0.00000
35 0.0007 -0.00000
36 0.1005 -0.00000
37 0.2207 -0.00000
38 0.4134 0.00000
39 0.5025 0.00000
40 0.6138 0.00000
41 0.6726 0.00000
42 0.8307 0.00000
43 0.8511 0.00000
44 0.9419 0.00000
45 1.0084 0.00000
46 1.0221 0.00000
47 1.0759 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
13.788 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.530 -3.448 -0.022 0.013 0.006 0.005 -0.005 -0.002
-3.448 1.656 0.030 -0.007 -0.002 -0.004 0.003 0.002
-0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.013 -0.007 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.006 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.07051 -224.23900 -237.38779 230.02482 -63.31575 12.86184
Hartree 2489.14288 485.63276 447.89097 131.48101 -50.26093 4.18239
E(xc) -230.20221 -230.93187 -230.84039 0.21468 -0.00763 0.11681
Local -5273.17198 -916.17237 -863.64113 -357.47276 115.00608 -11.83269
n-local 108.53588 106.85492 104.62539 1.32113 0.64669 0.25341
augment -20.32506 -20.07925 -20.94476 0.05644 0.17789 -0.26962
Kinetic 773.92884 790.14395 791.59443 -5.44162 -2.26574 -5.39898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5518540 -3.3215729 -3.2339828 0.1837039 -0.0193874 -0.0868436
in kB -1.8928346 -2.4637726 -2.3988027 0.1362622 -0.0143806 -0.0644161
external PRESSURE = -2.2518033 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.215E+02 -.146E+02 -.347E+02 -.201E+02 0.146E+02 -.110E+00 -.145E+01 -.439E-01 -.197E-01 0.214E-02 0.433E-02
-.315E+02 -.109E+02 -.257E+02 0.304E+02 0.118E+02 0.245E+02 0.106E+01 -.924E+00 0.128E+01 0.180E-01 -.172E-02 -.626E-02
0.596E+02 0.355E+02 0.612E+02 -.527E+02 -.361E+02 -.549E+02 -.692E+01 0.539E+00 -.622E+01 0.187E-01 -.481E-02 -.172E-01
0.110E+02 -.918E+02 -.996E+02 -.115E+02 0.929E+02 0.102E+03 0.551E+00 -.109E+01 -.216E+01 -.560E-02 0.245E-02 0.179E-02
0.993E+02 -.646E+01 0.234E+02 -.102E+03 0.674E+01 -.234E+02 0.234E+01 -.285E+00 0.637E-01 -.228E-02 -.110E-03 0.198E-02
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.133E+02 -.507E+00 0.203E+01 -.208E+00 -.540E-02 0.433E-03 0.889E-03
-.545E+02 0.232E+01 0.120E+03 0.545E+02 -.269E+01 -.122E+03 -.884E-02 0.373E+00 0.209E+01 0.553E-02 -.393E-04 -.286E-02
-.865E+02 -.598E+02 -.366E+02 0.884E+02 0.601E+02 0.370E+02 -.183E+01 -.297E+00 -.415E+00 0.394E-02 -.205E-02 -.305E-02
0.444E+02 0.493E+02 -.123E+03 -.449E+02 -.500E+02 0.125E+03 0.504E+00 0.641E+00 -.235E+01 0.533E-02 0.456E-04 0.129E-02
-.113E+03 -.959E+02 0.777E+02 0.149E+03 0.910E+02 -.645E+02 -.352E+02 0.494E+01 -.132E+02 -.329E-01 0.150E-01 0.158E-01
0.198E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.388E+00 -.167E-02 0.263E-04 0.647E-03
-.205E+02 -.687E+01 -.456E+02 0.224E+02 0.638E+01 0.482E+02 -.187E+01 0.482E+00 -.251E+01 -.212E-02 0.444E-03 0.837E-03
0.183E+02 -.382E+02 0.416E+01 -.191E+02 0.412E+02 -.421E+01 0.799E+00 -.299E+01 0.437E-01 -.131E-02 -.408E-03 0.302E-03
0.185E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 -.111E-02 0.370E-03 -.193E-03
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.164E+02 -.410E+02 0.804E+00 0.127E+01 0.266E+01 -.164E-02 -.786E-05 0.674E-03
-.175E+02 0.264E+02 0.281E+02 0.194E+02 -.270E+02 -.305E+02 -.190E+01 0.562E+00 0.233E+01 -.119E-02 0.425E-03 -.239E-03
0.208E+02 0.408E+02 0.272E+00 -.231E+02 -.428E+02 -.423E+00 0.234E+01 0.200E+01 0.154E+00 -.133E-02 0.522E-03 -.484E-04
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.434E+00 -.265E+01 -.189E-02 0.246E-03 0.684E-03
0.233E+02 -.354E+02 0.964E+02 -.261E+02 0.374E+02 -.104E+03 0.274E+01 -.202E+01 0.753E+01 -.279E-02 0.133E-02 -.695E-03
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.781E+00 -.250E+01 0.160E+01 0.133E-02 -.143E-03 -.119E-03
-.204E+02 0.357E+02 0.309E+02 0.217E+02 -.381E+02 -.322E+02 -.128E+01 0.246E+01 0.133E+01 0.189E-02 0.644E-03 -.447E-03
-.191E+02 -.146E+02 0.281E+02 0.205E+02 0.151E+02 -.306E+02 -.144E+01 -.501E+00 0.260E+01 0.471E-03 0.411E-03 -.584E-03
-.223E+02 0.180E+02 -.281E+02 0.240E+02 -.199E+02 0.299E+02 -.170E+01 0.189E+01 -.175E+01 0.190E-02 -.567E-03 -.243E-02
-.438E+01 -.404E+02 -.222E+02 0.412E+01 0.430E+02 0.237E+02 0.243E+00 -.267E+01 -.145E+01 0.204E-02 -.922E-03 0.592E-04
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.158E+01 -.467E+00 0.156E-02 0.106E-02 0.770E-03
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.344E+01 0.471E+02 -.171E+01 -.257E+00 -.249E+01 0.177E-02 -.168E-03 0.466E-04
0.875E+01 0.443E+02 -.134E+02 -.947E+01 -.473E+02 0.130E+02 0.709E+00 0.296E+01 0.366E+00 0.148E-02 -.138E-03 0.384E-03
0.332E+02 0.703E+02 0.389E+02 -.360E+02 -.764E+02 -.416E+02 0.280E+01 0.611E+01 0.278E+01 0.193E-02 -.141E-02 -.181E-02
0.507E+02 -.478E+02 0.827E+00 -.558E+02 0.529E+02 0.219E+00 0.505E+01 -.512E+01 -.105E+01 0.447E-03 0.106E-02 -.155E-02
-----------------------------------------------------------------------------------------------
0.309E+02 -.400E+01 0.148E+02 0.426E-13 -.711E-14 -.586E-13 -.309E+02 0.399E+01 -.148E+02 -.146E-01 0.142E-01 -.698E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79554 5.86130 6.26015 0.049166 -0.000790 -0.005345
11.67676 5.61132 6.56481 -0.033792 -0.000692 0.010815
9.41558 5.08886 4.95878 -0.028218 0.020366 0.011698
4.81992 7.24259 6.51654 -0.000878 -0.015163 0.009130
2.07084 5.98688 5.97517 -0.018259 -0.001369 0.001233
4.45746 4.23685 6.33487 0.002950 -0.000207 0.003645
11.10622 5.38827 4.92783 -0.006177 0.002287 -0.005338
13.22212 6.33255 6.91907 0.006772 0.004969 0.005232
10.72601 4.98461 7.89446 -0.006478 -0.000026 -0.002447
5.91327 7.48746 5.28737 0.040338 0.003813 -0.033544
3.92983 8.42634 6.69359 0.007099 -0.000988 -0.001236
5.69911 7.00794 7.69342 0.008384 -0.000833 -0.005527
1.69976 7.43154 5.95400 0.007584 0.003178 -0.003183
1.32682 5.28648 7.06076 0.000439 0.002536 -0.011608
1.69142 5.36145 4.67120 0.012428 0.000686 -0.002025
5.38689 3.96389 5.19730 0.004842 -0.002425 -0.002077
3.30871 3.28481 6.25607 0.010800 -0.003125 0.002388
5.19886 4.02966 7.61393 0.011858 -0.000200 -0.002400
5.56229 7.72315 4.41304 0.015351 -0.003447 0.013044
11.49107 6.61297 4.16109 -0.004825 -0.001517 0.005624
11.71850 4.18575 4.28441 -0.015191 -0.005088 0.002472
13.93803 6.56715 5.62412 -0.003007 -0.011892 0.014018
14.04128 5.41983 7.76719 -0.007395 0.009116 0.020949
13.09880 7.64168 7.63181 -0.014645 0.006399 -0.004092
9.46937 5.75756 8.12257 -0.011329 -0.008286 -0.007917
11.58538 5.12547 9.11326 -0.017862 0.000313 0.003293
10.38387 3.54245 7.71449 -0.007107 -0.004773 -0.003803
9.02309 4.23970 4.56572 -0.002199 0.008097 -0.009487
8.70970 5.80711 5.10001 -0.000654 -0.000938 -0.003513
-----------------------------------------------------------------------------------
total drift: 0.004396 -0.001031 0.011725
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5027988280 eV
energy without entropy= -134.5180513651 energy(sigma->0) = -134.50788301
d Force = 0.4599002E-03[ 0.461E-03, 0.459E-03] d Energy = 0.4519065E-03 0.799E-05
d Force =-0.1000109E+00[-0.100E+00,-0.100E+00] d Ewald =-0.1000109E+00 0.484E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.595E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.4182
eigenvalue spectrum of G is 10.7516 9.5120 9.5120 5.7328 5.7328 2.8866 1.8033 1.8033 1.0224 0.7250
0.7250 0.5845 0.3709 0.0552 0.0552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.8789265E-03 (-0.1119168E-01)
number of electron 64.0000020 magnetization
augmentation part 0.4922151 magnetization
free energy = -0.134501925514E+03 energy without entropy= -0.134517200097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1514143E-03 (-0.2098853E-03)
number of electron 64.0000020 magnetization
augmentation part 0.4918907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9459
0.9459
free energy = -0.134502076929E+03 energy without entropy= -0.134517405670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.2158338E-04 (-0.5015710E-05)
number of electron 64.0000020 magnetization
augmentation part 0.4919142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6022
1.0116 2.1929
free energy = -0.134502055345E+03 energy without entropy= -0.134517401194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.3921334E-05 (-0.6339694E-05)
number of electron 64.0000020 magnetization
augmentation part 0.4919142 magnetization
free energy = -0.134502051424E+03 energy without entropy= -0.134517372137E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3324 2 -71.9454 3 -72.2290 4 -93.2261 5 -92.8992
6 -93.0069 7 -92.7675 8 -92.6924 9 -92.6294 10 -80.0797
11 -40.1023 12 -40.0427 13 -40.1534 14 -39.9991 15 -40.0175
16 -40.1285 17 -40.2588 18 -40.1567 19 -44.4093 20 -39.6785
21 -39.7063 22 -39.9873 23 -39.8323 24 -39.8272 25 -39.7416
26 -39.8012 27 -39.7917 28 -42.9452 29 -42.8467
E-fermi : -5.0866 XC(G=0): -1.8787 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4451 2.00000
2 -20.4011 2.00000
3 -20.1021 2.00000
4 -19.6248 2.00000
5 -13.4868 2.00000
6 -12.9869 2.00000
7 -12.8004 2.00000
8 -12.6896 2.00000
9 -12.1415 2.00000
10 -11.4178 2.00000
11 -11.2495 2.00000
12 -10.7062 2.00000
13 -9.4060 2.00000
14 -9.2729 2.00000
15 -9.0521 2.00000
16 -8.8916 2.00000
17 -8.6692 2.00000
18 -8.4495 2.00000
19 -8.1465 2.00000
20 -8.0427 2.00000
21 -7.7988 2.00000
22 -7.6415 2.00000
23 -7.4109 2.00000
24 -7.3180 2.00000
25 -7.2697 2.00000
26 -7.2159 2.00000
27 -7.1423 2.00000
28 -6.9669 2.00000
29 -6.8004 2.00000
30 -5.7757 2.00001
31 -5.5022 2.01232
32 -5.2498 1.98806
33 -0.5702 -0.00000
34 -0.2944 -0.00000
35 -0.0461 -0.00000
36 0.0429 -0.00000
37 0.1355 -0.00000
38 0.4371 0.00000
39 0.5099 0.00000
40 0.6564 0.00000
41 0.7164 0.00000
42 0.8012 0.00000
43 0.8663 0.00000
44 0.9396 0.00000
45 1.0553 0.00000
46 1.1416 0.00000
47 1.1994 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4449 2.00000
2 -20.4011 2.00000
3 -20.1020 2.00000
4 -19.6248 2.00000
5 -13.4868 2.00000
6 -12.9869 2.00000
7 -12.8003 2.00000
8 -12.6896 2.00000
9 -12.1414 2.00000
10 -11.4175 2.00000
11 -11.2493 2.00000
12 -10.7060 2.00000
13 -9.4059 2.00000
14 -9.2728 2.00000
15 -9.0521 2.00000
16 -8.8916 2.00000
17 -8.6691 2.00000
18 -8.4494 2.00000
19 -8.1464 2.00000
20 -8.0427 2.00000
21 -7.7989 2.00000
22 -7.6415 2.00000
23 -7.4107 2.00000
24 -7.3179 2.00000
25 -7.2697 2.00000
26 -7.2158 2.00000
27 -7.1421 2.00000
28 -6.9667 2.00000
29 -6.8004 2.00000
30 -5.7755 2.00001
31 -5.5019 2.01239
32 -5.2496 1.98767
33 -0.5743 -0.00000
34 -0.2132 -0.00000
35 -0.0404 -0.00000
36 0.0764 -0.00000
37 0.1257 -0.00000
38 0.4501 0.00000
39 0.4885 0.00000
40 0.6595 0.00000
41 0.7392 0.00000
42 0.7947 0.00000
43 0.8932 0.00000
44 0.9358 0.00000
45 0.9664 0.00000
46 1.0191 0.00000
47 1.1204 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4450 2.00000
2 -20.4010 2.00000
3 -20.1020 2.00000
4 -19.6248 2.00000
5 -13.4867 2.00000
6 -12.9869 2.00000
7 -12.8003 2.00000
8 -12.6896 2.00000
9 -12.1414 2.00000
10 -11.4176 2.00000
11 -11.2494 2.00000
12 -10.7061 2.00000
13 -9.4059 2.00000
14 -9.2728 2.00000
15 -9.0520 2.00000
16 -8.8915 2.00000
17 -8.6691 2.00000
18 -8.4495 2.00000
19 -8.1464 2.00000
20 -8.0426 2.00000
21 -7.7987 2.00000
22 -7.6415 2.00000
23 -7.4108 2.00000
24 -7.3179 2.00000
25 -7.2698 2.00000
26 -7.2160 2.00000
27 -7.1423 2.00000
28 -6.9668 2.00000
29 -6.8003 2.00000
30 -5.7753 2.00001
31 -5.5016 2.01244
32 -5.2495 1.98750
33 -0.5772 -0.00000
34 -0.2751 -0.00000
35 0.0037 -0.00000
36 0.0916 -0.00000
37 0.1595 -0.00000
38 0.3672 0.00000
39 0.5392 0.00000
40 0.5974 0.00000
41 0.6914 0.00000
42 0.7542 0.00000
43 0.8811 0.00000
44 0.9767 0.00000
45 1.0307 0.00000
46 1.1481 0.00000
47 1.1741 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4449 2.00000
2 -20.4010 2.00000
3 -20.1020 2.00000
4 -19.6247 2.00000
5 -13.4867 2.00000
6 -12.9868 2.00000
7 -12.8002 2.00000
8 -12.6896 2.00000
9 -12.1414 2.00000
10 -11.4174 2.00000
11 -11.2492 2.00000
12 -10.7059 2.00000
13 -9.4058 2.00000
14 -9.2727 2.00000
15 -9.0520 2.00000
16 -8.8914 2.00000
17 -8.6690 2.00000
18 -8.4494 2.00000
19 -8.1462 2.00000
20 -8.0426 2.00000
21 -7.7989 2.00000
22 -7.6415 2.00000
23 -7.4106 2.00000
24 -7.3178 2.00000
25 -7.2697 2.00000
26 -7.2160 2.00000
27 -7.1422 2.00000
28 -6.9667 2.00000
29 -6.8003 2.00000
30 -5.7753 2.00001
31 -5.5015 2.01246
32 -5.2494 1.98711
33 -0.5806 -0.00000
34 -0.2067 -0.00000
35 0.0004 -0.00000
36 0.1011 -0.00000
37 0.2194 -0.00000
38 0.4148 0.00000
39 0.5022 0.00000
40 0.6120 0.00000
41 0.6712 0.00000
42 0.8302 0.00000
43 0.8502 0.00000
44 0.9398 0.00000
45 1.0079 0.00000
46 1.0192 0.00000
47 1.0737 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
13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002
-0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021
-0.000 -0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.951
total augmentation occupancy for first ion, spin component: 1
7.528 -3.447 -0.021 0.011 0.008 0.005 -0.005 -0.003
-3.447 1.656 0.030 -0.005 -0.004 -0.004 0.003 0.002
-0.021 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006
0.011 -0.005 0.013 2.060 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2144.60940 -224.34873 -237.75213 230.19526 -63.26463 12.54586
Hartree 2489.75284 485.41962 447.60364 131.67794 -50.18634 3.98873
E(xc) -230.20010 -230.93222 -230.84096 0.21434 -0.00814 0.11678
Local -5274.34597 -915.79404 -863.01186 -357.86137 114.86656 -11.31752
n-local 108.52025 106.87070 104.64115 1.32142 0.63939 0.24994
augment -20.32405 -20.08171 -20.94474 0.05793 0.17965 -0.26971
Kinetic 773.94941 790.13256 791.61463 -5.41409 -2.23448 -5.41074
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5689356 -3.2645424 -3.2209831 0.1914374 -0.0079884 -0.0966749
in kB -1.9055048 -2.4214703 -2.3891603 0.1419985 -0.0059254 -0.0717085
external PRESSURE = -2.2387118 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
-----------------------------------------------------------------------------------------------
0.349E+02 0.215E+02 -.147E+02 -.347E+02 -.201E+02 0.147E+02 -.105E+00 -.144E+01 -.624E-01 -.689E-02 0.310E-02 0.584E-02
-.316E+02 -.108E+02 -.257E+02 0.305E+02 0.118E+02 0.245E+02 0.106E+01 -.905E+00 0.128E+01 0.473E-02 -.409E-02 -.296E-02
0.597E+02 0.356E+02 0.609E+02 -.528E+02 -.361E+02 -.546E+02 -.691E+01 0.581E+00 -.633E+01 0.418E-02 -.683E-02 0.573E-03
0.109E+02 -.919E+02 -.995E+02 -.114E+02 0.930E+02 0.102E+03 0.574E+00 -.108E+01 -.217E+01 -.697E-02 -.212E-03 0.349E-02
0.991E+02 -.647E+01 0.233E+02 -.101E+03 0.675E+01 -.234E+02 0.237E+01 -.291E+00 0.642E-01 -.898E-03 0.673E-03 0.177E-02
-.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.519E+00 0.203E+01 -.213E+00 -.275E-02 -.260E-03 0.819E-03
-.544E+02 0.227E+01 0.120E+03 0.544E+02 -.264E+01 -.122E+03 -.260E-02 0.370E+00 0.207E+01 0.179E-02 -.107E-02 -.601E-03
-.863E+02 -.598E+02 -.365E+02 0.882E+02 0.601E+02 0.370E+02 -.187E+01 -.315E+00 -.426E+00 0.271E-02 -.654E-04 -.104E-02
0.444E+02 0.493E+02 -.123E+03 -.450E+02 -.499E+02 0.125E+03 0.498E+00 0.633E+00 -.232E+01 0.198E-02 -.392E-03 -.306E-03
-.113E+03 -.957E+02 0.778E+02 0.149E+03 0.907E+02 -.646E+02 -.352E+02 0.502E+01 -.132E+02 -.145E-01 -.329E-02 -.129E-02
0.197E+02 -.457E+02 -.141E+02 -.216E+02 0.482E+02 0.145E+02 0.185E+01 -.249E+01 -.387E+00 -.678E-03 -.217E-03 0.193E-03
-.205E+02 -.688E+01 -.456E+02 0.224E+02 0.640E+01 0.481E+02 -.187E+01 0.481E+00 -.251E+01 -.827E-03 0.790E-04 0.402E-03
0.183E+02 -.382E+02 0.416E+01 -.191E+02 0.412E+02 -.421E+01 0.799E+00 -.299E+01 0.441E-01 -.259E-03 -.198E-04 0.358E-03
0.184E+02 0.180E+02 -.268E+02 -.200E+02 -.194E+02 0.291E+02 0.156E+01 0.146E+01 -.226E+01 -.242E-03 0.243E-03 0.571E-05
0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.804E+00 0.128E+01 0.266E+01 -.415E-03 0.717E-04 0.151E-03
-.175E+02 0.264E+02 0.282E+02 0.194E+02 -.269E+02 -.305E+02 -.190E+01 0.559E+00 0.233E+01 -.384E-03 -.366E-03 -.139E-03
0.208E+02 0.408E+02 0.306E+00 -.231E+02 -.428E+02 -.459E+00 0.234E+01 0.200E+01 0.156E+00 -.360E-03 0.601E-04 0.204E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 -.526E-03 -.786E-04 0.213E-03
0.233E+02 -.355E+02 0.963E+02 -.260E+02 0.375E+02 -.104E+03 0.274E+01 -.202E+01 0.751E+01 -.239E-02 0.899E-03 -.363E-02
-.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.528E-03 -.586E-04 -.142E-03
-.204E+02 0.357E+02 0.309E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 0.738E-04 0.468E-04 0.175E-03
-.190E+02 -.146E+02 0.281E+02 0.204E+02 0.151E+02 -.307E+02 -.143E+01 -.505E+00 0.261E+01 0.565E-03 -.256E-03 0.220E-03
-.223E+02 0.180E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.170E+01 0.189E+01 -.175E+01 0.455E-03 0.109E-03 -.352E-04
-.436E+01 -.403E+02 -.223E+02 0.410E+01 0.430E+02 0.237E+02 0.245E+00 -.267E+01 -.146E+01 0.573E-03 0.339E-03 -.242E-03
0.280E+02 -.150E+02 -.260E+02 -.306E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.466E+00 0.189E-03 -.414E-04 0.690E-04
-.124E+02 0.370E+01 -.446E+02 0.141E+02 -.345E+01 0.471E+02 -.171E+01 -.256E+00 -.248E+01 0.339E-03 0.283E-05 0.812E-04
0.879E+01 0.443E+02 -.134E+02 -.951E+01 -.473E+02 0.130E+02 0.712E+00 0.296E+01 0.365E+00 0.467E-03 -.114E-03 -.236E-03
0.332E+02 0.703E+02 0.390E+02 -.360E+02 -.764E+02 -.418E+02 0.281E+01 0.613E+01 0.279E+01 0.522E-03 -.301E-03 -.113E-03
0.508E+02 -.478E+02 0.937E+00 -.558E+02 0.529E+02 0.971E-01 0.505E+01 -.512E+01 -.104E+01 0.159E-03 -.139E-03 -.143E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.408E+01 0.149E+02 0.000E+00 0.711E-14 0.286E-13 -.309E+02 0.410E+01 -.149E+02 -.188E-01 -.122E-01 0.368E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79392 5.86163 6.26124 0.031921 -0.010616 -0.012743
11.67818 5.61049 6.56441 -0.007848 0.014735 0.011391
9.41665 5.08727 4.96031 -0.008410 0.048370 0.016674
4.81809 7.24257 6.51672 0.016975 -0.013077 0.011852
2.06864 5.98731 5.97624 -0.005237 -0.009858 0.002510
4.45601 4.23707 6.33526 -0.002337 -0.000209 -0.004594
11.10721 5.38786 4.92778 -0.004145 -0.000238 -0.010677
13.22427 6.33256 6.91806 -0.015840 -0.007321 -0.006355
10.72807 4.98482 7.89412 -0.018556 -0.003436 0.011644
5.91222 7.48645 5.28760 0.032451 0.018124 -0.047042
3.92849 8.42656 6.69328 0.005374 0.001235 -0.001630
5.69736 7.00832 7.69397 0.005539 -0.000046 -0.008526
1.69758 7.43176 5.95492 0.007240 0.006007 -0.003123
1.32456 5.28712 7.06194 0.002966 0.002493 -0.011913
1.68933 5.36138 4.67256 0.011895 0.000619 -0.002829
5.38553 3.96558 5.19737 0.004645 -0.003783 -0.000367
3.30738 3.28472 6.25531 0.012303 -0.001268 0.003441
5.19695 4.02921 7.61409 0.014063 -0.001361 0.002463
5.56098 7.72342 4.41322 0.024674 -0.009441 0.033077
11.49135 6.61310 4.16141 -0.006397 -0.002907 0.005565
11.71985 4.18575 4.28351 -0.016026 -0.002942 0.003867
13.93764 6.56910 5.62197 -0.003121 -0.011668 0.016313
14.04537 5.41922 7.76310 -0.007804 0.006186 0.024239
13.10074 7.64021 7.63248 -0.015288 0.011804 -0.000085
9.47199 5.75887 8.12224 -0.010553 -0.009704 -0.006380
11.58744 5.12527 9.11328 -0.018396 0.000009 -0.000108
10.38459 3.54292 7.71479 -0.006675 -0.005570 -0.002959
9.02509 4.23902 4.56620 -0.016856 -0.018082 -0.022113
8.71104 5.80604 5.09966 -0.006557 0.001945 -0.001591
-----------------------------------------------------------------------------------
total drift: 0.013218 0.008769 0.000626
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5020514239 eV
energy without entropy= -134.5173721366 energy(sigma->0) = -134.50715833
d Force =-0.7840925E-03[-0.875E-03,-0.694E-03] d Energy =-0.7474041E-03-0.367E-04
d Force =-0.6482640E-01[-0.648E-01,-0.648E-01] d Ewald =-0.6482620E-01-0.199E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.777E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.4451
eigenvalue spectrum of G is 12.9471 8.1828 8.1828 5.5135 5.5135 3.1054 1.8552 1.8552 0.9167 0.5076
0.7385 0.7385 0.1763 0.7217 0.7217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1658474E-02 (-0.1055386E+00)
number of electron 64.0000018 magnetization
augmentation part 0.4911778 magnetization
free energy = -0.134503713820E+03 energy without entropy= -0.134519084823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1317622E-02 (-0.1869189E-02)
number of electron 64.0000018 magnetization
augmentation part 0.4919281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0288
1.0288
free energy = -0.134505031442E+03 energy without entropy= -0.134520251698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.2244754E-03 (-0.3825234E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4920640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6954
1.0263 2.3645
free energy = -0.134504806967E+03 energy without entropy= -0.134520085063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.5571808E-04 (-0.5482986E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4916792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
2.2757 1.0495 0.9241
free energy = -0.134504751249E+03 energy without entropy= -0.134520191968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3957811E-05 (-0.1055943E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4916412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
2.4081 0.8715 1.0629 1.0629
free energy = -0.134504755206E+03 energy without entropy= -0.134520175196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5971060E-06 (-0.2270996E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4916412 magnetization
free energy = -0.134504755804E+03 energy without entropy= -0.134520144903E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3337 2 -71.9468 3 -72.2286 4 -93.2307 5 -92.8995
6 -93.0047 7 -92.7680 8 -92.6917 9 -92.6303 10 -80.0773
11 -40.1070 12 -40.0498 13 -40.1535 14 -40.0006 15 -40.0151
16 -40.1232 17 -40.2578 18 -40.1541 19 -44.4140 20 -39.6785
21 -39.7064 22 -39.9874 23 -39.8296 24 -39.8202 25 -39.7418
26 -39.8020 27 -39.7926 28 -42.9386 29 -42.8439
E-fermi : -5.0884 XC(G=0): -1.8749 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4445 2.00000
2 -20.4000 2.00000
3 -20.1018 2.00000
4 -19.6240 2.00000
5 -13.4882 2.00000
6 -12.9868 2.00000
7 -12.7999 2.00000
8 -12.6878 2.00000
9 -12.1396 2.00000
10 -11.4161 2.00000
11 -11.2447 2.00000
12 -10.7076 2.00000
13 -9.4031 2.00000
14 -9.2715 2.00000
15 -9.0522 2.00000
16 -8.8928 2.00000
17 -8.6683 2.00000
18 -8.4475 2.00000
19 -8.1463 2.00000
20 -8.0425 2.00000
21 -7.7984 2.00000
22 -7.6377 2.00000
23 -7.4102 2.00000
24 -7.3174 2.00000
25 -7.2700 2.00000
26 -7.2153 2.00000
27 -7.1451 2.00000
28 -6.9670 2.00000
29 -6.8019 2.00000
30 -5.7759 2.00001
31 -5.5028 2.01259
32 -5.2515 1.98778
33 -0.5698 -0.00000
34 -0.2952 -0.00000
35 -0.0479 -0.00000
36 0.0477 -0.00000
37 0.1370 -0.00000
38 0.4374 0.00000
39 0.5112 0.00000
40 0.6553 0.00000
41 0.7148 0.00000
42 0.8036 0.00000
43 0.8668 0.00000
44 0.9345 0.00000
45 1.0565 0.00000
46 1.1448 0.00000
47 1.1988 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4444 2.00000
2 -20.4000 2.00000
3 -20.1018 2.00000
4 -19.6240 2.00000
5 -13.4882 2.00000
6 -12.9868 2.00000
7 -12.7999 2.00000
8 -12.6878 2.00000
9 -12.1395 2.00000
10 -11.4159 2.00000
11 -11.2445 2.00000
12 -10.7075 2.00000
13 -9.4030 2.00000
14 -9.2713 2.00000
15 -9.0521 2.00000
16 -8.8927 2.00000
17 -8.6682 2.00000
18 -8.4474 2.00000
19 -8.1462 2.00000
20 -8.0425 2.00000
21 -7.7985 2.00000
22 -7.6377 2.00000
23 -7.4100 2.00000
24 -7.3174 2.00000
25 -7.2699 2.00000
26 -7.2152 2.00000
27 -7.1449 2.00000
28 -6.9668 2.00000
29 -6.8020 2.00000
30 -5.7758 2.00001
31 -5.5025 2.01266
32 -5.2513 1.98740
33 -0.5739 -0.00000
34 -0.2142 -0.00000
35 -0.0429 -0.00000
36 0.0783 -0.00000
37 0.1292 -0.00000
38 0.4499 0.00000
39 0.4879 0.00000
40 0.6595 0.00000
41 0.7390 0.00000
42 0.8031 0.00000
43 0.8927 0.00000
44 0.9396 0.00000
45 0.9689 0.00000
46 1.0204 0.00000
47 1.1164 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4444 2.00000
2 -20.4000 2.00000
3 -20.1018 2.00000
4 -19.6240 2.00000
5 -13.4881 2.00000
6 -12.9868 2.00000
7 -12.7999 2.00000
8 -12.6878 2.00000
9 -12.1395 2.00000
10 -11.4160 2.00000
11 -11.2446 2.00000
12 -10.7075 2.00000
13 -9.4030 2.00000
14 -9.2714 2.00000
15 -9.0521 2.00000
16 -8.8927 2.00000
17 -8.6682 2.00000
18 -8.4475 2.00000
19 -8.1463 2.00000
20 -8.0425 2.00000
21 -7.7983 2.00000
22 -7.6377 2.00000
23 -7.4101 2.00000
24 -7.3174 2.00000
25 -7.2700 2.00000
26 -7.2154 2.00000
27 -7.1451 2.00000
28 -6.9669 2.00000
29 -6.8019 2.00000
30 -5.7755 2.00001
31 -5.5022 2.01271
32 -5.2513 1.98724
33 -0.5773 -0.00000
34 -0.2751 -0.00000
35 0.0025 -0.00000
36 0.0936 -0.00000
37 0.1623 -0.00000
38 0.3613 0.00000
39 0.5427 0.00000
40 0.6003 0.00000
41 0.6922 0.00000
42 0.7541 0.00000
43 0.8828 0.00000
44 0.9843 0.00000
45 1.0284 0.00000
46 1.1495 0.00000
47 1.1712 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4443 2.00000
2 -20.4000 2.00000
3 -20.1018 2.00000
4 -19.6240 2.00000
5 -13.4880 2.00000
6 -12.9868 2.00000
7 -12.7998 2.00000
8 -12.6878 2.00000
9 -12.1395 2.00000
10 -11.4157 2.00000
11 -11.2444 2.00000
12 -10.7073 2.00000
13 -9.4029 2.00000
14 -9.2713 2.00000
15 -9.0520 2.00000
16 -8.8926 2.00000
17 -8.6681 2.00000
18 -8.4474 2.00000
19 -8.1461 2.00000
20 -8.0424 2.00000
21 -7.7985 2.00000
22 -7.6377 2.00000
23 -7.4099 2.00000
24 -7.3173 2.00000
25 -7.2699 2.00000
26 -7.2153 2.00000
27 -7.1450 2.00000
28 -6.9669 2.00000
29 -6.8019 2.00000
30 -5.7755 2.00001
31 -5.5021 2.01273
32 -5.2511 1.98684
33 -0.5805 -0.00000
34 -0.2075 -0.00000
35 -0.0008 -0.00000
36 0.1029 -0.00000
37 0.2215 -0.00000
38 0.4087 0.00000
39 0.5037 0.00000
40 0.6165 0.00000
41 0.6725 0.00000
42 0.8241 0.00000
43 0.8535 0.00000
44 0.9436 0.00000
45 1.0108 0.00000
46 1.0223 0.00000
47 1.0771 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
13.788 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
-0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.526 -3.445 -0.022 0.010 0.006 0.005 -0.005 -0.003
-3.445 1.655 0.030 -0.004 -0.003 -0.004 0.003 0.002
-0.022 0.030 2.363 0.013 0.023 -0.434 -0.008 -0.006
0.010 -0.004 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.006 -0.003 0.023 0.055 2.353 -0.006 -0.034 -0.430
0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2143.02709 -223.96335 -236.49769 228.83595 -63.49675 13.58670
Hartree 2488.57377 486.03495 448.20662 130.74837 -50.62095 4.44124
E(xc) -230.19753 -230.92609 -230.83033 0.21421 -0.00704 0.11798
Local -5271.64054 -916.91326 -864.70078 -355.63608 115.61951 -12.67454
n-local 108.53491 106.84976 104.63344 1.30484 0.66122 0.27054
augment -20.32738 -20.07854 -20.94856 0.05956 0.17541 -0.27372
Kinetic 773.91519 790.20212 791.43795 -5.36321 -2.35984 -5.52557
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6452012 -3.3251293 -3.2300535 0.1636437 -0.0284423 -0.0573863
in kB -1.9620747 -2.4664105 -2.3958882 0.1213825 -0.0210970 -0.0425662
external PRESSURE = -2.2747911 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
-----------------------------------------------------------------------------------------------
0.350E+02 0.216E+02 -.149E+02 -.349E+02 -.201E+02 0.150E+02 -.111E+00 -.142E+01 -.865E-01 0.909E-02 -.228E-02 -.167E-02
-.319E+02 -.109E+02 -.257E+02 0.309E+02 0.118E+02 0.245E+02 0.104E+01 -.926E+00 0.127E+01 -.875E-02 0.426E-02 0.307E-02
0.595E+02 0.358E+02 0.605E+02 -.527E+02 -.365E+02 -.538E+02 -.687E+01 0.707E+00 -.662E+01 -.788E-02 0.821E-02 0.350E-02
0.110E+02 -.919E+02 -.994E+02 -.115E+02 0.929E+02 0.102E+03 0.549E+00 -.110E+01 -.221E+01 -.668E-03 -.544E-03 0.111E-02
0.994E+02 -.648E+01 0.234E+02 -.102E+03 0.677E+01 -.234E+02 0.235E+01 -.293E+00 0.813E-01 0.153E-02 0.736E-03 -.128E-02
-.259E+02 0.135E+03 -.131E+02 0.265E+02 -.137E+03 0.133E+02 -.509E+00 0.202E+01 -.214E+00 0.119E-02 0.218E-02 -.282E-03
-.547E+02 0.232E+01 0.120E+03 0.547E+02 -.269E+01 -.122E+03 -.406E-02 0.375E+00 0.208E+01 -.983E-03 0.187E-02 -.513E-03
-.867E+02 -.598E+02 -.367E+02 0.885E+02 0.601E+02 0.371E+02 -.184E+01 -.321E+00 -.419E+00 -.121E-02 0.176E-02 0.163E-02
0.443E+02 0.494E+02 -.122E+03 -.448E+02 -.501E+02 0.125E+03 0.499E+00 0.648E+00 -.236E+01 -.127E-02 0.146E-02 -.161E-03
-.113E+03 -.959E+02 0.780E+02 0.148E+03 0.910E+02 -.648E+02 -.352E+02 0.498E+01 -.132E+02 0.294E-02 0.194E-02 -.842E-02
0.198E+02 -.457E+02 -.142E+02 -.216E+02 0.482E+02 0.146E+02 0.185E+01 -.249E+01 -.390E+00 0.203E-03 -.116E-04 -.505E-04
-.205E+02 -.690E+01 -.456E+02 0.224E+02 0.642E+01 0.481E+02 -.188E+01 0.482E+00 -.251E+01 0.153E-04 0.256E-04 0.295E-04
0.183E+02 -.382E+02 0.414E+01 -.191E+02 0.412E+02 -.419E+01 0.797E+00 -.299E+01 0.426E-01 0.553E-03 0.214E-03 -.239E-03
0.186E+02 0.180E+02 -.267E+02 -.201E+02 -.194E+02 0.290E+02 0.157E+01 0.146E+01 -.225E+01 0.471E-03 0.872E-06 0.744E-04
0.162E+02 0.151E+02 0.383E+02 -.170E+02 -.163E+02 -.410E+02 0.799E+00 0.127E+01 0.266E+01 0.542E-03 0.191E-03 -.183E-03
-.175E+02 0.264E+02 0.282E+02 0.193E+02 -.270E+02 -.305E+02 -.189E+01 0.562E+00 0.233E+01 0.878E-04 0.339E-03 0.804E-04
0.208E+02 0.408E+02 0.244E+00 -.231E+02 -.428E+02 -.391E+00 0.234E+01 0.200E+01 0.153E+00 0.182E-03 0.589E-04 -.101E-03
-.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.434E+00 -.265E+01 0.213E-03 0.350E-03 -.107E-03
0.235E+02 -.355E+02 0.963E+02 -.262E+02 0.375E+02 -.104E+03 0.275E+01 -.202E+01 0.752E+01 -.338E-03 0.184E-03 -.884E-03
-.115E+02 -.335E+02 0.359E+02 0.123E+02 0.360E+02 -.375E+02 -.784E+00 -.250E+01 0.160E+01 -.469E-03 0.277E-03 -.176E-03
-.204E+02 0.357E+02 0.309E+02 0.216E+02 -.382E+02 -.322E+02 -.127E+01 0.246E+01 0.132E+01 -.909E-04 0.952E-04 -.392E-03
-.192E+02 -.144E+02 0.280E+02 0.206E+02 0.149E+02 -.306E+02 -.145E+01 -.489E+00 0.260E+01 -.212E-03 0.482E-03 -.213E-03
-.224E+02 0.179E+02 -.283E+02 0.240E+02 -.197E+02 0.300E+02 -.169E+01 0.188E+01 -.177E+01 -.291E-03 0.151E-03 0.442E-03
-.435E+01 -.404E+02 -.221E+02 0.409E+01 0.431E+02 0.235E+02 0.251E+00 -.268E+01 -.144E+01 -.380E-03 -.993E-04 0.246E-03
0.280E+02 -.149E+02 -.260E+02 -.305E+02 0.165E+02 0.264E+02 0.259E+01 -.158E+01 -.463E+00 -.191E-03 0.141E-03 0.698E-04
-.124E+02 0.366E+01 -.447E+02 0.141E+02 -.340E+01 0.472E+02 -.170E+01 -.261E+00 -.249E+01 -.145E-03 0.235E-03 0.118E-03
0.867E+01 0.444E+02 -.133E+02 -.938E+01 -.473E+02 0.130E+02 0.704E+00 0.296E+01 0.368E+00 -.289E-03 0.309E-03 0.252E-03
0.331E+02 0.699E+02 0.396E+02 -.359E+02 -.760E+02 -.425E+02 0.280E+01 0.608E+01 0.285E+01 -.605E-03 0.502E-03 -.269E-03
0.506E+02 -.479E+02 0.104E+01 -.557E+02 0.530E+02 -.198E-01 0.504E+01 -.513E+01 -.102E+01 0.344E-03 -.188E-03 -.167E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.415E+01 0.152E+02 -.568E-13 -.135E-12 0.646E-13 -.309E+02 0.412E+01 -.152E+02 -.640E-02 0.229E-01 -.449E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79953 5.85961 6.26127 0.040451 0.023288 -0.003992
11.67375 5.61147 6.56573 -0.024912 -0.000970 0.013061
9.41172 5.08962 4.96334 -0.011563 0.020815 0.008956
4.82376 7.24225 6.51527 0.010591 -0.028194 -0.010185
2.07477 5.98681 5.97481 -0.013318 -0.008131 0.001490
4.46191 4.23584 6.33521 0.006265 -0.011308 -0.006296
11.10284 5.38849 4.92914 -0.007922 -0.001290 -0.007941
13.21861 6.33352 6.92212 0.000056 0.002048 0.003614
10.72154 4.98348 7.89401 -0.014152 0.003816 -0.001685
5.91584 7.48711 5.28381 0.029290 0.002556 -0.016133
3.93336 8.42540 6.69343 0.006181 0.000777 -0.002191
5.70493 7.00800 7.69014 0.012395 -0.000926 0.001030
1.70493 7.43164 5.95415 0.007034 0.004882 -0.004013
1.32799 5.28647 7.05854 0.001179 0.002119 -0.009403
1.69714 5.36203 4.66998 0.010235 0.002053 -0.001989
5.39012 3.96260 5.19625 0.001437 -0.000357 0.001211
3.31361 3.28306 6.25725 0.011029 -0.001315 0.004274
5.20553 4.02891 7.61269 0.012181 -0.000682 0.002456
5.56374 7.72341 4.41007 0.014636 -0.003679 0.013409
11.48944 6.61206 4.16122 -0.004266 -0.001778 0.006152
11.71263 4.18456 4.28550 -0.014480 -0.002152 0.003726
13.93946 6.56212 5.62903 -0.003064 -0.010052 0.010868
14.03523 5.42470 7.77731 -0.009788 0.009673 0.017054
13.09220 7.64562 7.62871 -0.011809 0.007450 -0.004341
9.46332 5.75456 8.12046 -0.008450 -0.008956 -0.008131
11.57915 5.12643 9.11372 -0.016828 -0.000951 0.004619
10.38212 3.54094 7.71342 -0.006779 -0.007329 -0.003002
9.02013 4.24510 4.55960 -0.007905 0.004407 -0.011256
8.70720 5.80982 5.10088 -0.007725 0.004186 -0.001362
-----------------------------------------------------------------------------------
total drift: 0.001463 -0.002120 0.017488
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5047558035 eV
energy without entropy= -134.5201449025 energy(sigma->0) = -134.50988550
d Force = 0.2771108E-02[ 0.257E-02, 0.297E-02] d Energy = 0.2704380E-02 0.667E-04
d Force =-0.5750725E-01[-0.557E-01,-0.594E-01] d Ewald =-0.5750483E-01-0.242E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.478E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.5300
eigenvalue spectrum of G is 11.4022 11.4022 9.3889 5.3361 5.3361 1.8525 1.6627 1.6627 0.6214 0.7846
0.7846 0.1854 1.0107 0.9036 0.6158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1041507E-02 (-0.1563525E+00)
number of electron 64.0000021 magnetization
augmentation part 0.4905532 magnetization
free energy = -0.134505796714E+03 energy without entropy= -0.134521222736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2156531E-02 (-0.2950908E-02)
number of electron 64.0000021 magnetization
augmentation part 0.4916969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
0.9706
free energy = -0.134507953245E+03 energy without entropy= -0.134523152512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.2896516E-03 (-0.6137531E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4918744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6601
1.0206 2.2996
free energy = -0.134507663593E+03 energy without entropy= -0.134522936098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.7896178E-04 (-0.9639924E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4911431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
2.2751 0.9958 0.8389
free energy = -0.134507584632E+03 energy without entropy= -0.134523093737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6002605E-05 (-0.1997027E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4911177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
2.4152 0.8701 1.0198 1.0198
free energy = -0.134507590634E+03 energy without entropy= -0.134523069511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1221023E-05 (-0.6522230E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4911177 magnetization
free energy = -0.134507591855E+03 energy without entropy= -0.134523017282E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3347 2 -71.9463 3 -72.2287 4 -93.2302 5 -92.9010
6 -93.0060 7 -92.7682 8 -92.6924 9 -92.6280 10 -80.0822
11 -40.1047 12 -40.0447 13 -40.1519 14 -40.0029 15 -40.0156
16 -40.1239 17 -40.2605 18 -40.1525 19 -44.4172 20 -39.6780
21 -39.7069 22 -39.9871 23 -39.8302 24 -39.8167 25 -39.7439
26 -39.7971 27 -39.7893 28 -42.9330 29 -42.8408
E-fermi : -5.0905 XC(G=0): -1.8733 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4493 2.00000
2 -20.4006 2.00000
3 -20.1016 2.00000
4 -19.6216 2.00000
5 -13.4897 2.00000
6 -12.9861 2.00000
7 -12.7989 2.00000
8 -12.6849 2.00000
9 -12.1417 2.00000
10 -11.4128 2.00000
11 -11.2389 2.00000
12 -10.7084 2.00000
13 -9.3980 2.00000
14 -9.2703 2.00000
15 -9.0513 2.00000
16 -8.8936 2.00000
17 -8.6691 2.00000
18 -8.4452 2.00000
19 -8.1472 2.00000
20 -8.0419 2.00000
21 -7.7991 2.00000
22 -7.6356 2.00000
23 -7.4095 2.00000
24 -7.3183 2.00000
25 -7.2703 2.00000
26 -7.2146 2.00000
27 -7.1483 2.00000
28 -6.9645 2.00000
29 -6.8030 2.00000
30 -5.7777 2.00001
31 -5.5042 2.01274
32 -5.2536 1.98763
33 -0.5709 -0.00000
34 -0.2960 -0.00000
35 -0.0494 -0.00000
36 0.0511 -0.00000
37 0.1380 -0.00000
38 0.4381 0.00000
39 0.5110 0.00000
40 0.6548 0.00000
41 0.7140 0.00000
42 0.8055 0.00000
43 0.8674 0.00000
44 0.9303 0.00000
45 1.0579 0.00000
46 1.1484 0.00000
47 1.1984 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4492 2.00000
2 -20.4005 2.00000
3 -20.1016 2.00000
4 -19.6216 2.00000
5 -13.4896 2.00000
6 -12.9861 2.00000
7 -12.7989 2.00000
8 -12.6849 2.00000
9 -12.1415 2.00000
10 -11.4125 2.00000
11 -11.2387 2.00000
12 -10.7082 2.00000
13 -9.3979 2.00000
14 -9.2702 2.00000
15 -9.0513 2.00000
16 -8.8935 2.00000
17 -8.6690 2.00000
18 -8.4451 2.00000
19 -8.1471 2.00000
20 -8.0418 2.00000
21 -7.7992 2.00000
22 -7.6357 2.00000
23 -7.4093 2.00000
24 -7.3182 2.00000
25 -7.2703 2.00000
26 -7.2145 2.00000
27 -7.1481 2.00000
28 -6.9643 2.00000
29 -6.8030 2.00000
30 -5.7776 2.00001
31 -5.5039 2.01280
32 -5.2534 1.98725
33 -0.5750 -0.00000
34 -0.2154 -0.00000
35 -0.0449 -0.00000
36 0.0799 -0.00000
37 0.1310 -0.00000
38 0.4510 0.00000
39 0.4880 0.00000
40 0.6594 0.00000
41 0.7380 0.00000
42 0.8079 0.00000
43 0.8920 0.00000
44 0.9419 0.00000
45 0.9709 0.00000
46 1.0231 0.00000
47 1.1145 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4492 2.00000
2 -20.4005 2.00000
3 -20.1016 2.00000
4 -19.6216 2.00000
5 -13.4896 2.00000
6 -12.9861 2.00000
7 -12.7989 2.00000
8 -12.6849 2.00000
9 -12.1416 2.00000
10 -11.4126 2.00000
11 -11.2388 2.00000
12 -10.7083 2.00000
13 -9.3979 2.00000
14 -9.2702 2.00000
15 -9.0513 2.00000
16 -8.8935 2.00000
17 -8.6690 2.00000
18 -8.4451 2.00000
19 -8.1472 2.00000
20 -8.0418 2.00000
21 -7.7990 2.00000
22 -7.6356 2.00000
23 -7.4094 2.00000
24 -7.3183 2.00000
25 -7.2704 2.00000
26 -7.2147 2.00000
27 -7.1482 2.00000
28 -6.9644 2.00000
29 -6.8029 2.00000
30 -5.7773 2.00001
31 -5.5037 2.01285
32 -5.2533 1.98711
33 -0.5785 -0.00000
34 -0.2755 -0.00000
35 0.0012 -0.00000
36 0.0973 -0.00000
37 0.1639 -0.00000
38 0.3569 0.00000
39 0.5439 0.00000
40 0.6021 0.00000
41 0.6914 0.00000
42 0.7541 0.00000
43 0.8827 0.00000
44 0.9878 0.00000
45 1.0312 0.00000
46 1.1507 0.00000
47 1.1673 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4491 2.00000
2 -20.4005 2.00000
3 -20.1016 2.00000
4 -19.6216 2.00000
5 -13.4895 2.00000
6 -12.9861 2.00000
7 -12.7988 2.00000
8 -12.6849 2.00000
9 -12.1415 2.00000
10 -11.4124 2.00000
11 -11.2386 2.00000
12 -10.7081 2.00000
13 -9.3978 2.00000
14 -9.2701 2.00000
15 -9.0512 2.00000
16 -8.8934 2.00000
17 -8.6689 2.00000
18 -8.4451 2.00000
19 -8.1470 2.00000
20 -8.0417 2.00000
21 -7.7992 2.00000
22 -7.6356 2.00000
23 -7.4093 2.00000
24 -7.3182 2.00000
25 -7.2703 2.00000
26 -7.2146 2.00000
27 -7.1481 2.00000
28 -6.9644 2.00000
29 -6.8029 2.00000
30 -5.7773 2.00001
31 -5.5036 2.01288
32 -5.2532 1.98669
33 -0.5816 -0.00000
34 -0.2083 -0.00000
35 -0.0020 -0.00000
36 0.1051 -0.00000
37 0.2230 -0.00000
38 0.4040 0.00000
39 0.5069 0.00000
40 0.6176 0.00000
41 0.6728 0.00000
42 0.8195 0.00000
43 0.8562 0.00000
44 0.9459 0.00000
45 1.0124 0.00000
46 1.0238 0.00000
47 1.0790 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.003 -0.001 -12.954 -0.005 -0.002
-0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.835 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.524 -3.444 -0.021 0.008 0.006 0.004 -0.004 -0.003
-3.444 1.654 0.030 -0.003 -0.002 -0.004 0.003 0.002
-0.021 0.030 2.363 0.013 0.023 -0.434 -0.008 -0.006
0.008 -0.003 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.006 -0.002 0.023 0.055 2.353 -0.006 -0.034 -0.430
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2141.87708 -223.73808 -235.05043 227.58419 -63.53776 14.27146
Hartree 2487.82286 486.71952 448.81019 129.72212 -50.97174 4.83217
E(xc) -230.19329 -230.91851 -230.81665 0.21319 -0.00568 0.12156
Local -5269.81071 -917.98473 -866.52415 -353.41488 116.13504 -13.60898
n-local 108.56401 106.83852 104.64295 1.31659 0.69023 0.25293
augment -20.33011 -20.07428 -20.95466 0.06023 0.17061 -0.27549
Kinetic 773.90022 790.32859 791.18862 -5.30839 -2.51590 -5.65616
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7006560 -3.3596639 -3.2348453 0.1730575 -0.0351896 -0.0624982
in kB -2.0032083 -2.4920265 -2.3994425 0.1283652 -0.0261019 -0.0463579
external PRESSURE = -2.2982258 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
-----------------------------------------------------------------------------------------------
0.354E+02 0.217E+02 -.153E+02 -.352E+02 -.202E+02 0.154E+02 -.113E+00 -.142E+01 -.148E+00 0.145E-01 0.601E-03 -.227E-02
-.325E+02 -.110E+02 -.257E+02 0.314E+02 0.120E+02 0.244E+02 0.103E+01 -.934E+00 0.124E+01 -.147E-01 0.487E-02 0.363E-02
0.594E+02 0.362E+02 0.596E+02 -.525E+02 -.372E+02 -.525E+02 -.681E+01 0.952E+00 -.714E+01 -.122E-01 0.810E-02 0.789E-02
0.111E+02 -.919E+02 -.993E+02 -.116E+02 0.930E+02 0.102E+03 0.561E+00 -.109E+01 -.221E+01 -.110E-02 -.203E-02 0.190E-03
0.998E+02 -.648E+01 0.233E+02 -.102E+03 0.677E+01 -.234E+02 0.235E+01 -.298E+00 0.967E-01 0.211E-02 0.589E-03 -.191E-02
-.256E+02 0.135E+03 -.131E+02 0.261E+02 -.137E+03 0.133E+02 -.517E+00 0.204E+01 -.209E+00 0.174E-02 0.241E-02 -.123E-02
-.550E+02 0.237E+01 0.120E+03 0.550E+02 -.275E+01 -.122E+03 0.500E-02 0.390E+00 0.207E+01 -.155E-02 0.260E-02 -.876E-03
-.870E+02 -.598E+02 -.368E+02 0.888E+02 0.602E+02 0.372E+02 -.185E+01 -.326E+00 -.425E+00 -.138E-02 0.253E-02 0.182E-02
0.442E+02 0.496E+02 -.122E+03 -.447E+02 -.502E+02 0.125E+03 0.495E+00 0.647E+00 -.237E+01 -.151E-02 0.272E-02 -.114E-02
-.112E+03 -.961E+02 0.783E+02 0.148E+03 0.912E+02 -.652E+02 -.353E+02 0.496E+01 -.131E+02 0.743E-02 -.233E-02 -.116E-01
0.198E+02 -.456E+02 -.142E+02 -.217E+02 0.481E+02 0.146E+02 0.185E+01 -.248E+01 -.395E+00 0.311E-03 -.295E-03 -.274E-03
-.205E+02 -.695E+01 -.456E+02 0.224E+02 0.647E+01 0.481E+02 -.188E+01 0.479E+00 -.251E+01 -.146E-04 -.155E-03 -.203E-03
0.184E+02 -.382E+02 0.410E+01 -.192E+02 0.412E+02 -.415E+01 0.794E+00 -.299E+01 0.400E-01 0.741E-03 0.979E-04 -.377E-03
0.187E+02 0.180E+02 -.267E+02 -.203E+02 -.194E+02 0.289E+02 0.157E+01 0.146E+01 -.225E+01 0.689E-03 -.773E-04 0.149E-04
0.163E+02 0.150E+02 0.383E+02 -.171E+02 -.163E+02 -.410E+02 0.796E+00 0.127E+01 0.267E+01 0.808E-03 0.130E-03 -.333E-03
-.173E+02 0.265E+02 0.282E+02 0.192E+02 -.270E+02 -.305E+02 -.189E+01 0.565E+00 0.234E+01 0.864E-04 0.449E-03 -.165E-03
0.209E+02 0.408E+02 0.175E+00 -.232E+02 -.428E+02 -.318E+00 0.234E+01 0.200E+01 0.148E+00 0.307E-03 -.362E-04 -.260E-03
-.156E+02 0.226E+02 -.359E+02 0.171E+02 -.230E+02 0.386E+02 -.154E+01 0.433E+00 -.264E+01 0.194E-03 0.328E-03 -.299E-03
0.236E+02 -.355E+02 0.963E+02 -.264E+02 0.375E+02 -.104E+03 0.276E+01 -.202E+01 0.752E+01 -.260E-03 -.318E-04 -.148E-02
-.116E+02 -.334E+02 0.359E+02 0.124E+02 0.359E+02 -.375E+02 -.789E+00 -.249E+01 0.160E+01 -.661E-03 0.391E-03 -.357E-03
-.204E+02 0.358E+02 0.309E+02 0.216E+02 -.382E+02 -.322E+02 -.126E+01 0.246E+01 0.132E+01 -.150E-03 0.173E-03 -.677E-03
-.193E+02 -.141E+02 0.279E+02 0.208E+02 0.146E+02 -.305E+02 -.146E+01 -.470E+00 0.260E+01 -.239E-03 0.616E-03 -.367E-03
-.224E+02 0.177E+02 -.285E+02 0.241E+02 -.196E+02 0.303E+02 -.168E+01 0.187E+01 -.179E+01 -.309E-03 0.233E-03 0.529E-03
-.435E+01 -.405E+02 -.219E+02 0.408E+01 0.432E+02 0.233E+02 0.258E+00 -.268E+01 -.142E+01 -.544E-03 -.478E-04 0.265E-03
0.279E+02 -.148E+02 -.260E+02 -.306E+02 0.164E+02 0.265E+02 0.259E+01 -.157E+01 -.460E+00 -.227E-03 0.297E-03 -.786E-04
-.124E+02 0.361E+01 -.447E+02 0.141E+02 -.335E+01 0.472E+02 -.170E+01 -.266E+00 -.249E+01 -.157E-03 0.454E-03 0.186E-03
0.853E+01 0.444E+02 -.133E+02 -.923E+01 -.474E+02 0.130E+02 0.694E+00 0.296E+01 0.370E+00 -.378E-03 0.490E-03 0.191E-03
0.330E+02 0.694E+02 0.406E+02 -.358E+02 -.754E+02 -.435E+02 0.280E+01 0.602E+01 0.295E+01 -.102E-02 0.797E-03 -.307E-03
0.504E+02 -.481E+02 0.126E+01 -.554E+02 0.532E+02 -.255E+00 0.502E+01 -.515E+01 -.100E+01 0.202E-03 -.392E-03 -.248E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.433E+01 0.156E+02 -.149E-12 -.711E-14 -.107E-13 -.309E+02 0.431E+01 -.156E+02 -.723E-02 0.235E-01 -.978E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80652 5.85861 6.26156 0.036451 0.006331 -0.008605
11.66776 5.61235 6.56714 -0.022273 -0.000595 0.008408
9.40565 5.09089 4.96916 -0.019422 0.009003 -0.001201
4.83102 7.24126 6.51241 0.014552 -0.024681 0.007799
2.08189 5.98646 5.97400 -0.017557 -0.001329 0.000135
4.46841 4.23402 6.33476 0.007859 -0.003706 0.000602
11.09735 5.38873 4.93053 -0.000820 0.005019 -0.006330
13.21201 6.33508 6.92626 -0.001575 0.004505 0.005995
10.71379 4.98254 7.89364 -0.004406 0.000480 -0.000115
5.92142 7.48642 5.27991 0.035818 0.002944 -0.023903
3.93974 8.42370 6.69270 0.010275 -0.000278 -0.005727
5.71407 7.00792 7.68671 0.008218 -0.000477 -0.006331
1.71319 7.43184 5.95441 0.006099 0.000412 -0.004730
1.33291 5.28590 7.05599 -0.000678 0.000399 -0.006118
1.70551 5.36313 4.66817 0.008651 0.001474 -0.002320
5.39476 3.95947 5.19472 0.001027 0.000762 -0.000932
3.32000 3.28156 6.25924 0.007008 -0.002257 0.004307
5.21455 4.02761 7.61116 0.008540 -0.000026 -0.000780
5.56833 7.72252 4.40645 0.016092 -0.004356 0.015643
11.48681 6.61043 4.16057 -0.005094 -0.002706 0.008528
11.70432 4.18326 4.28722 -0.013671 -0.003823 0.003801
13.94052 6.55461 5.63607 -0.004774 -0.009078 0.008470
14.02288 5.43087 7.79193 -0.007102 0.009811 0.015014
13.08241 7.65202 7.62385 -0.009264 0.003420 -0.006741
9.45399 5.75053 8.11846 -0.014506 -0.005674 -0.006907
11.57051 5.12805 9.11381 -0.020850 -0.002057 0.006495
10.37928 3.53884 7.71235 -0.008874 -0.004877 -0.000897
9.01380 4.25304 4.55078 -0.002747 0.017878 -0.003268
8.70313 5.81396 5.10307 -0.006979 0.003482 -0.000297
-----------------------------------------------------------------------------------
total drift: 0.007909 0.001388 0.013411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5075918553 eV
energy without entropy= -134.5230172820 energy(sigma->0) = -134.51273366
d Force = 0.2910418E-02[ 0.277E-02, 0.305E-02] d Energy = 0.2836052E-02 0.744E-04
d Force =-0.5225276E+00[-0.519E+00,-0.526E+00] d Ewald =-0.5225242E+00-0.339E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.440E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.1019
eigenvalue spectrum of G is 14.8165 14.8165 10.1471 4.8875 4.8875 1.8911 2.2463 2.2463 0.3311 1.3265
1.3265 0.6715 0.6715 0.6314 0.6314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1049874E-02 (-0.5373412E-01)
number of electron 64.0000019 magnetization
augmentation part 0.4908445 magnetization
free energy = -0.134508640509E+03 energy without entropy= -0.134524065910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6977452E-03 (-0.9712814E-03)
number of electron 64.0000019 magnetization
augmentation part 0.4913391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0187
1.0187
free energy = -0.134509338254E+03 energy without entropy= -0.134524652147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1091912E-03 (-0.1961088E-04)
number of electron 64.0000019 magnetization
augmentation part 0.4914423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6916
1.0221 2.3611
free energy = -0.134509229063E+03 energy without entropy= -0.134524612230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2166927E-04 (-0.3031292E-04)
number of electron 64.0000019 magnetization
augmentation part 0.4911604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
2.2849 1.0279 0.8735
free energy = -0.134509207393E+03 energy without entropy= -0.134524744603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5774998E-05 (-0.6063472E-05)
number of electron 64.0000019 magnetization
augmentation part 0.4911604 magnetization
free energy = -0.134509213168E+03 energy without entropy= -0.134524725675E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3370 2 -71.9481 3 -72.2264 4 -93.2315 5 -92.9026
6 -93.0057 7 -92.7686 8 -92.6938 9 -92.6260 10 -80.0775
11 -40.1040 12 -40.0469 13 -40.1531 14 -40.0043 15 -40.0155
16 -40.1230 17 -40.2594 18 -40.1524 19 -44.4179 20 -39.6798
21 -39.7063 22 -39.9856 23 -39.8311 24 -39.8165 25 -39.7424
26 -39.7943 27 -39.7859 28 -42.9300 29 -42.8386
E-fermi : -5.0924 XC(G=0): -1.8738 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4463 2.00000
2 -20.4005 2.00000
3 -20.1016 2.00000
4 -19.6206 2.00000
5 -13.4894 2.00000
6 -12.9867 2.00000
7 -12.7985 2.00000
8 -12.6829 2.00000
9 -12.1408 2.00000
10 -11.4106 2.00000
11 -11.2346 2.00000
12 -10.7082 2.00000
13 -9.3945 2.00000
14 -9.2697 2.00000
15 -9.0512 2.00000
16 -8.8944 2.00000
17 -8.6683 2.00000
18 -8.4436 2.00000
19 -8.1464 2.00000
20 -8.0419 2.00000
21 -7.7980 2.00000
22 -7.6344 2.00000
23 -7.4097 2.00000
24 -7.3178 2.00000
25 -7.2701 2.00000
26 -7.2137 2.00000
27 -7.1491 2.00000
28 -6.9631 2.00000
29 -6.8025 2.00000
30 -5.7788 2.00001
31 -5.5045 2.01308
32 -5.2553 1.98728
33 -0.5707 -0.00000
34 -0.2963 -0.00000
35 -0.0508 -0.00000
36 0.0518 -0.00000
37 0.1385 -0.00000
38 0.4381 0.00000
39 0.5106 0.00000
40 0.6539 0.00000
41 0.7132 0.00000
42 0.8066 0.00000
43 0.8671 0.00000
44 0.9296 0.00000
45 1.0579 0.00000
46 1.1489 0.00000
47 1.1980 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4461 2.00000
2 -20.4005 2.00000
3 -20.1015 2.00000
4 -19.6206 2.00000
5 -13.4893 2.00000
6 -12.9867 2.00000
7 -12.7985 2.00000
8 -12.6829 2.00000
9 -12.1406 2.00000
10 -11.4103 2.00000
11 -11.2345 2.00000
12 -10.7081 2.00000
13 -9.3944 2.00000
14 -9.2696 2.00000
15 -9.0511 2.00000
16 -8.8944 2.00000
17 -8.6681 2.00000
18 -8.4435 2.00000
19 -8.1463 2.00000
20 -8.0419 2.00000
21 -7.7981 2.00000
22 -7.6344 2.00000
23 -7.4095 2.00000
24 -7.3177 2.00000
25 -7.2700 2.00000
26 -7.2136 2.00000
27 -7.1489 2.00000
28 -6.9629 2.00000
29 -6.8026 2.00000
30 -5.7786 2.00001
31 -5.5042 2.01315
32 -5.2551 1.98689
33 -0.5748 -0.00000
34 -0.2157 -0.00000
35 -0.0462 -0.00000
36 0.0807 -0.00000
37 0.1307 -0.00000
38 0.4508 0.00000
39 0.4881 0.00000
40 0.6590 0.00000
41 0.7374 0.00000
42 0.8099 0.00000
43 0.8908 0.00000
44 0.9422 0.00000
45 0.9708 0.00000
46 1.0243 0.00000
47 1.1129 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4462 2.00000
2 -20.4005 2.00000
3 -20.1015 2.00000
4 -19.6206 2.00000
5 -13.4892 2.00000
6 -12.9867 2.00000
7 -12.7984 2.00000
8 -12.6829 2.00000
9 -12.1407 2.00000
10 -11.4104 2.00000
11 -11.2345 2.00000
12 -10.7081 2.00000
13 -9.3944 2.00000
14 -9.2696 2.00000
15 -9.0511 2.00000
16 -8.8943 2.00000
17 -8.6682 2.00000
18 -8.4436 2.00000
19 -8.1463 2.00000
20 -8.0418 2.00000
21 -7.7979 2.00000
22 -7.6344 2.00000
23 -7.4096 2.00000
24 -7.3178 2.00000
25 -7.2701 2.00000
26 -7.2137 2.00000
27 -7.1490 2.00000
28 -6.9631 2.00000
29 -6.8024 2.00000
30 -5.7784 2.00001
31 -5.5040 2.01320
32 -5.2551 1.98676
33 -0.5784 -0.00000
34 -0.2759 -0.00000
35 0.0002 -0.00000
36 0.0980 -0.00000
37 0.1644 -0.00000
38 0.3569 0.00000
39 0.5434 0.00000
40 0.6022 0.00000
41 0.6908 0.00000
42 0.7533 0.00000
43 0.8821 0.00000
44 0.9886 0.00000
45 1.0316 0.00000
46 1.1504 0.00000
47 1.1660 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4461 2.00000
2 -20.4005 2.00000
3 -20.1015 2.00000
4 -19.6206 2.00000
5 -13.4892 2.00000
6 -12.9867 2.00000
7 -12.7983 2.00000
8 -12.6829 2.00000
9 -12.1406 2.00000
10 -11.4102 2.00000
11 -11.2344 2.00000
12 -10.7079 2.00000
13 -9.3944 2.00000
14 -9.2695 2.00000
15 -9.0511 2.00000
16 -8.8942 2.00000
17 -8.6681 2.00000
18 -8.4435 2.00000
19 -8.1461 2.00000
20 -8.0418 2.00000
21 -7.7981 2.00000
22 -7.6344 2.00000
23 -7.4094 2.00000
24 -7.3177 2.00000
25 -7.2700 2.00000
26 -7.2137 2.00000
27 -7.1489 2.00000
28 -6.9630 2.00000
29 -6.8025 2.00000
30 -5.7784 2.00001
31 -5.5039 2.01323
32 -5.2549 1.98634
33 -0.5815 -0.00000
34 -0.2089 -0.00000
35 -0.0029 -0.00000
36 0.1059 -0.00000
37 0.2230 -0.00000
38 0.4039 0.00000
39 0.5073 0.00000
40 0.6173 0.00000
41 0.6723 0.00000
42 0.8193 0.00000
43 0.8566 0.00000
44 0.9453 0.00000
45 1.0120 0.00000
46 1.0241 0.00000
47 1.0786 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002
-0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.836 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.953
total augmentation occupancy for first ion, spin component: 1
7.523 -3.444 -0.019 0.006 0.004 0.004 -0.004 -0.002
-3.444 1.654 0.028 -0.001 -0.000 -0.004 0.002 0.001
-0.019 0.028 2.363 0.013 0.023 -0.434 -0.008 -0.006
0.006 -0.001 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.004 -0.000 0.023 0.055 2.352 -0.006 -0.034 -0.430
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.001 -0.006 -0.034 -0.430 0.002 0.010 0.086
------------------------ 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 2141.16391 -223.67760 -234.18089 226.57262 -63.89359 14.82627
Hartree 2487.36383 486.99635 449.18909 129.01342 -51.34940 5.09119
E(xc) -230.18936 -230.91368 -230.80816 0.21225 -0.00541 0.12314
Local -5268.69693 -918.40563 -867.65890 -351.75432 116.89809 -14.32893
n-local 108.58131 106.84490 104.64956 1.31377 0.70308 0.25458
augment -20.33331 -20.07502 -20.95956 0.06198 0.16951 -0.27741
Kinetic 773.86232 790.36431 791.03362 -5.24838 -2.56921 -5.74937
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7789406 -3.3970754 -3.2659563 0.1713506 -0.0469153 -0.0605425
in kB -2.0612758 -2.5197765 -2.4225190 0.1270991 -0.0347994 -0.0449073
external PRESSURE = -2.3345238 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
-----------------------------------------------------------------------------------------------
0.356E+02 0.217E+02 -.155E+02 -.355E+02 -.203E+02 0.157E+02 -.107E+00 -.141E+01 -.184E+00 0.137E-01 -.322E-02 -.780E-03
-.329E+02 -.110E+02 -.256E+02 0.319E+02 0.119E+02 0.244E+02 0.101E+01 -.924E+00 0.123E+01 -.117E-01 0.343E-02 0.414E-02
0.593E+02 0.364E+02 0.591E+02 -.525E+02 -.375E+02 -.517E+02 -.678E+01 0.108E+01 -.744E+01 -.932E-02 0.108E-01 0.653E-02
0.111E+02 -.919E+02 -.993E+02 -.117E+02 0.930E+02 0.102E+03 0.550E+00 -.110E+01 -.221E+01 0.522E-02 0.106E-03 -.336E-02
0.100E+03 -.647E+01 0.233E+02 -.102E+03 0.678E+01 -.234E+02 0.235E+01 -.311E+00 0.112E+00 -.132E-02 0.678E-03 -.213E-02
-.254E+02 0.135E+03 -.131E+02 0.260E+02 -.137E+03 0.133E+02 -.522E+00 0.204E+01 -.209E+00 0.259E-02 0.101E-02 -.876E-03
-.552E+02 0.233E+01 0.120E+03 0.552E+02 -.272E+01 -.122E+03 0.253E-01 0.393E+00 0.208E+01 -.369E-02 0.263E-02 -.206E-02
-.871E+02 -.598E+02 -.369E+02 0.889E+02 0.601E+02 0.373E+02 -.185E+01 -.347E+00 -.435E+00 0.199E-03 0.275E-02 0.172E-02
0.441E+02 0.497E+02 -.122E+03 -.446E+02 -.503E+02 0.125E+03 0.492E+00 0.647E+00 -.237E+01 -.161E-02 0.214E-02 -.555E-03
-.112E+03 -.962E+02 0.786E+02 0.147E+03 0.912E+02 -.655E+02 -.353E+02 0.498E+01 -.131E+02 0.151E-01 -.300E-02 -.136E-01
0.198E+02 -.456E+02 -.142E+02 -.217E+02 0.481E+02 0.146E+02 0.185E+01 -.248E+01 -.397E+00 0.245E-03 0.201E-03 -.211E-03
-.205E+02 -.698E+01 -.456E+02 0.224E+02 0.650E+01 0.481E+02 -.189E+01 0.478E+00 -.251E+01 0.310E-03 -.624E-04 -.217E-03
0.185E+02 -.382E+02 0.409E+01 -.192E+02 0.412E+02 -.413E+01 0.792E+00 -.299E+01 0.392E-01 -.724E-04 0.172E-03 -.376E-03
0.188E+02 0.179E+02 -.266E+02 -.204E+02 -.194E+02 0.289E+02 0.158E+01 0.146E+01 -.224E+01 -.511E-04 -.265E-04 0.162E-03
0.163E+02 0.150E+02 0.383E+02 -.171E+02 -.163E+02 -.410E+02 0.793E+00 0.127E+01 0.267E+01 0.117E-03 0.154E-03 -.349E-03
-.173E+02 0.265E+02 0.282E+02 0.192E+02 -.270E+02 -.306E+02 -.189E+01 0.567E+00 0.234E+01 0.779E-04 0.487E-03 -.571E-04
0.209E+02 0.408E+02 0.140E+00 -.232E+02 -.428E+02 -.279E+00 0.234E+01 0.200E+01 0.146E+00 0.148E-03 -.980E-04 -.246E-03
-.156E+02 0.226E+02 -.359E+02 0.171E+02 -.230E+02 0.386E+02 -.154E+01 0.432E+00 -.264E+01 0.618E-04 0.320E-03 -.193E-03
0.237E+02 -.355E+02 0.963E+02 -.265E+02 0.376E+02 -.104E+03 0.276E+01 -.203E+01 0.752E+01 0.232E-02 -.120E-02 0.303E-02
-.117E+02 -.333E+02 0.359E+02 0.125E+02 0.358E+02 -.375E+02 -.792E+00 -.249E+01 0.160E+01 -.638E-03 0.477E-03 -.427E-03
-.204E+02 0.358E+02 0.309E+02 0.216E+02 -.383E+02 -.322E+02 -.126E+01 0.246E+01 0.132E+01 0.163E-04 0.245E-03 -.743E-03
-.194E+02 -.140E+02 0.278E+02 0.209E+02 0.144E+02 -.304E+02 -.147E+01 -.459E+00 0.259E+01 -.395E-04 0.717E-03 -.458E-03
-.225E+02 0.176E+02 -.286E+02 0.241E+02 -.194E+02 0.304E+02 -.168E+01 0.186E+01 -.180E+01 0.159E-03 0.160E-03 0.162E-03
-.433E+01 -.406E+02 -.217E+02 0.406E+01 0.433E+02 0.231E+02 0.264E+00 -.269E+01 -.141E+01 -.117E-03 -.119E-03 0.305E-03
0.279E+02 -.148E+02 -.260E+02 -.306E+02 0.163E+02 0.265E+02 0.260E+01 -.157E+01 -.457E+00 0.478E-05 0.408E-03 -.634E-04
-.124E+02 0.358E+01 -.447E+02 0.140E+02 -.332E+01 0.472E+02 -.170E+01 -.270E+00 -.249E+01 0.823E-04 0.392E-03 0.189E-03
0.845E+01 0.445E+02 -.133E+02 -.915E+01 -.474E+02 0.129E+02 0.688E+00 0.296E+01 0.372E+00 -.222E-03 0.562E-03 0.221E-03
0.330E+02 0.691E+02 0.412E+02 -.357E+02 -.751E+02 -.442E+02 0.279E+01 0.599E+01 0.300E+01 -.120E-03 0.206E-02 0.252E-03
0.502E+02 -.481E+02 0.144E+01 -.552E+02 0.533E+02 -.451E+00 0.502E+01 -.515E+01 -.983E+00 0.147E-02 -.117E-02 -.550E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.444E+01 0.159E+02 0.114E-12 0.000E+00 0.990E-13 -.308E+02 0.442E+01 -.159E+02 0.130E-01 0.210E-01 -.105E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81025 5.85744 6.26217 0.028232 0.009883 -0.009016
11.66489 5.61233 6.56831 -0.016402 0.001597 0.003464
9.40220 5.09228 4.97261 -0.025244 0.003388 -0.007988
4.83504 7.24041 6.51104 0.011301 -0.020318 0.005885
2.08561 5.98629 5.97339 -0.014088 -0.006521 -0.003328
4.47274 4.23302 6.33474 0.008720 -0.007754 -0.001484
11.09412 5.38923 4.93163 0.008682 0.000085 -0.001477
13.20862 6.33588 6.92941 -0.006185 0.002080 0.001334
10.70930 4.98163 7.89327 -0.005627 -0.002207 0.002960
5.92394 7.48579 5.27694 0.024419 0.000307 -0.010876
3.94369 8.42296 6.69209 0.013067 -0.003284 -0.006091
5.71967 7.00774 7.68393 0.011074 -0.001519 -0.003204
1.71810 7.43188 5.95410 0.005938 0.001880 -0.005377
1.33413 5.28581 7.05387 0.002161 0.000812 -0.005767
1.71086 5.36364 4.66676 0.007868 0.002129 -0.002356
5.39784 3.95791 5.19384 0.001714 0.002530 -0.002367
3.32449 3.28011 6.26037 0.008572 -0.000613 0.005482
5.22076 4.02720 7.61008 0.008472 0.000140 0.000138
5.57041 7.72274 4.40396 0.011841 -0.002578 0.010474
11.48522 6.60981 4.16083 -0.003103 -0.000710 0.008277
11.69861 4.18232 4.28851 -0.011877 -0.001840 0.003619
13.94167 6.55007 5.64066 -0.007044 -0.008090 0.010715
14.01717 5.43535 7.80135 -0.008540 0.010010 0.012568
13.07632 7.65548 7.62127 -0.006824 0.005080 -0.006418
9.44799 5.74754 8.11658 -0.013083 -0.004661 -0.007413
11.56429 5.12873 9.11445 -0.020688 -0.002651 0.007321
10.37731 3.53729 7.71119 -0.007827 -0.002222 0.000569
9.01091 4.25803 4.54605 -0.001372 0.021731 -0.000291
8.70035 5.81672 5.10365 -0.004158 0.003315 0.000647
-----------------------------------------------------------------------------------
total drift: -0.009589 -0.006233 0.018786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5092131683 eV
energy without entropy= -134.5247256752 energy(sigma->0) = -134.51438400
d Force = 0.1621244E-02[ 0.153E-02, 0.171E-02] d Energy = 0.1621313E-02-0.689E-07
d Force =-0.2168528E+00[-0.214E+00,-0.219E+00] d Ewald =-0.2168515E+00-0.128E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.338E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.9221
eigenvalue spectrum of G is 19.7157 19.7157 10.9183 5.6395 5.6395 2.1147 2.1061 2.1061 1.4156 1.4156
0.2233 0.7243 0.7243 0.6862 0.6862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9260614E-03 (-0.3980981E-01)
number of electron 64.0000018 magnetization
augmentation part 0.4907802 magnetization
free energy = -0.134510133455E+03 energy without entropy= -0.134525627846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5584202E-03 (-0.7517885E-03)
number of electron 64.0000018 magnetization
augmentation part 0.4912786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0031
1.0031
free energy = -0.134510691875E+03 energy without entropy= -0.134526103725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.7935445E-04 (-0.1438738E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4913345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6943
1.0212 2.3674
free energy = -0.134510612520E+03 energy without entropy= -0.134526089985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1442031E-04 (-0.2574295E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4910150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
2.2845 1.0032 0.8193
free energy = -0.134510598100E+03 energy without entropy= -0.134526219688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3309515E-05 (-0.5160977E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4910150 magnetization
free energy = -0.134510601410E+03 energy without entropy= -0.134526205459E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3370 2 -71.9490 3 -72.2245 4 -93.2309 5 -92.9036
6 -93.0060 7 -92.7686 8 -92.6944 9 -92.6262 10 -80.0762
11 -40.1043 12 -40.0475 13 -40.1526 14 -40.0060 15 -40.0172
16 -40.1233 17 -40.2600 18 -40.1527 19 -44.4170 20 -39.6793
21 -39.7079 22 -39.9858 23 -39.8314 24 -39.8147 25 -39.7426
26 -39.7936 27 -39.7858 28 -42.9281 29 -42.8375
E-fermi : -5.0933 XC(G=0): -1.8743 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4448 2.00000
2 -20.3996 2.00000
3 -20.1000 2.00000
4 -19.6202 2.00000
5 -13.4890 2.00000
6 -12.9863 2.00000
7 -12.7984 2.00000
8 -12.6819 2.00000
9 -12.1407 2.00000
10 -11.4095 2.00000
11 -11.2320 2.00000
12 -10.7080 2.00000
13 -9.3921 2.00000
14 -9.2686 2.00000
15 -9.0506 2.00000
16 -8.8949 2.00000
17 -8.6675 2.00000
18 -8.4430 2.00000
19 -8.1464 2.00000
20 -8.0412 2.00000
21 -7.7976 2.00000
22 -7.6341 2.00000
23 -7.4095 2.00000
24 -7.3181 2.00000
25 -7.2706 2.00000
26 -7.2137 2.00000
27 -7.1508 2.00000
28 -6.9628 2.00000
29 -6.8022 2.00000
30 -5.7792 2.00001
31 -5.5038 2.01345
32 -5.2561 1.98691
33 -0.5700 -0.00000
34 -0.2965 -0.00000
35 -0.0520 -0.00000
36 0.0518 -0.00000
37 0.1394 -0.00000
38 0.4382 0.00000
39 0.5102 0.00000
40 0.6535 0.00000
41 0.7138 0.00000
42 0.8069 0.00000
43 0.8667 0.00000
44 0.9292 0.00000
45 1.0576 0.00000
46 1.1478 0.00000
47 1.1983 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4446 2.00000
2 -20.3995 2.00000
3 -20.1000 2.00000
4 -19.6202 2.00000
5 -13.4889 2.00000
6 -12.9863 2.00000
7 -12.7984 2.00000
8 -12.6818 2.00000
9 -12.1406 2.00000
10 -11.4092 2.00000
11 -11.2319 2.00000
12 -10.7078 2.00000
13 -9.3920 2.00000
14 -9.2685 2.00000
15 -9.0505 2.00000
16 -8.8948 2.00000
17 -8.6674 2.00000
18 -8.4429 2.00000
19 -8.1463 2.00000
20 -8.0412 2.00000
21 -7.7977 2.00000
22 -7.6341 2.00000
23 -7.4092 2.00000
24 -7.3180 2.00000
25 -7.2705 2.00000
26 -7.2136 2.00000
27 -7.1506 2.00000
28 -6.9626 2.00000
29 -6.8022 2.00000
30 -5.7790 2.00001
31 -5.5035 2.01352
32 -5.2559 1.98653
33 -0.5742 -0.00000
34 -0.2156 -0.00000
35 -0.0474 -0.00000
36 0.0815 -0.00000
37 0.1304 -0.00000
38 0.4510 0.00000
39 0.4878 0.00000
40 0.6590 0.00000
41 0.7375 0.00000
42 0.8107 0.00000
43 0.8898 0.00000
44 0.9422 0.00000
45 0.9706 0.00000
46 1.0240 0.00000
47 1.1125 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4447 2.00000
2 -20.3995 2.00000
3 -20.1000 2.00000
4 -19.6202 2.00000
5 -13.4889 2.00000
6 -12.9863 2.00000
7 -12.7984 2.00000
8 -12.6818 2.00000
9 -12.1406 2.00000
10 -11.4094 2.00000
11 -11.2319 2.00000
12 -10.7079 2.00000
13 -9.3920 2.00000
14 -9.2686 2.00000
15 -9.0505 2.00000
16 -8.8947 2.00000
17 -8.6674 2.00000
18 -8.4429 2.00000
19 -8.1463 2.00000
20 -8.0411 2.00000
21 -7.7975 2.00000
22 -7.6341 2.00000
23 -7.4093 2.00000
24 -7.3181 2.00000
25 -7.2706 2.00000
26 -7.2138 2.00000
27 -7.1507 2.00000
28 -6.9627 2.00000
29 -6.8021 2.00000
30 -5.7787 2.00001
31 -5.5033 2.01357
32 -5.2558 1.98640
33 -0.5778 -0.00000
34 -0.2762 -0.00000
35 -0.0009 -0.00000
36 0.0982 -0.00000
37 0.1652 -0.00000
38 0.3577 0.00000
39 0.5427 0.00000
40 0.6017 0.00000
41 0.6899 0.00000
42 0.7535 0.00000
43 0.8816 0.00000
44 0.9889 0.00000
45 1.0318 0.00000
46 1.1495 0.00000
47 1.1656 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4446 2.00000
2 -20.3995 2.00000
3 -20.1000 2.00000
4 -19.6201 2.00000
5 -13.4888 2.00000
6 -12.9863 2.00000
7 -12.7983 2.00000
8 -12.6818 2.00000
9 -12.1406 2.00000
10 -11.4091 2.00000
11 -11.2318 2.00000
12 -10.7077 2.00000
13 -9.3919 2.00000
14 -9.2684 2.00000
15 -9.0505 2.00000
16 -8.8947 2.00000
17 -8.6673 2.00000
18 -8.4429 2.00000
19 -8.1461 2.00000
20 -8.0411 2.00000
21 -7.7977 2.00000
22 -7.6341 2.00000
23 -7.4092 2.00000
24 -7.3180 2.00000
25 -7.2705 2.00000
26 -7.2138 2.00000
27 -7.1506 2.00000
28 -6.9627 2.00000
29 -6.8021 2.00000
30 -5.7788 2.00001
31 -5.5032 2.01360
32 -5.2557 1.98597
33 -0.5809 -0.00000
34 -0.2091 -0.00000
35 -0.0039 -0.00000
36 0.1068 -0.00000
37 0.2229 -0.00000
38 0.4045 0.00000
39 0.5072 0.00000
40 0.6167 0.00000
41 0.6720 0.00000
42 0.8197 0.00000
43 0.8563 0.00000
44 0.9447 0.00000
45 1.0114 0.00000
46 1.0245 0.00000
47 1.0786 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002
-0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.836 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.953
total augmentation occupancy for first ion, spin component: 1
7.521 -3.442 -0.019 0.006 0.004 0.004 -0.004 -0.002
-3.442 1.653 0.028 -0.001 -0.001 -0.004 0.002 0.001
-0.019 0.028 2.362 0.013 0.023 -0.434 -0.008 -0.006
0.006 -0.001 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.004 -0.001 0.023 0.055 2.352 -0.006 -0.034 -0.429
0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.001 -0.006 -0.034 -0.429 0.002 0.010 0.086
------------------------ 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 2140.35194 -223.50762 -233.37483 225.85496 -63.94014 15.35356
Hartree 2486.84186 487.31212 449.57765 128.44999 -51.55619 5.35178
E(xc) -230.18728 -230.91046 -230.80280 0.21197 -0.00524 0.12407
Local -5267.40233 -918.94636 -868.75693 -350.49879 117.20886 -15.05451
n-local 108.57584 106.84089 104.65457 1.31998 0.71691 0.26615
augment -20.33354 -20.07376 -20.96260 0.06268 0.16694 -0.27911
Kinetic 773.85609 790.41517 790.92336 -5.22343 -2.63398 -5.81259
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8281294 -3.4007301 -3.2723009 0.1773627 -0.0428373 -0.0506479
in kB -2.0977615 -2.5224873 -2.4272252 0.1315586 -0.0317745 -0.0375680
external PRESSURE = -2.3491580 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
-----------------------------------------------------------------------------------------------
0.358E+02 0.218E+02 -.156E+02 -.356E+02 -.204E+02 0.158E+02 -.108E+00 -.141E+01 -.187E+00 0.140E-01 -.159E-02 -.358E-02
-.331E+02 -.111E+02 -.256E+02 0.321E+02 0.120E+02 0.244E+02 0.100E+01 -.934E+00 0.123E+01 -.111E-01 0.502E-02 0.276E-02
0.591E+02 0.365E+02 0.589E+02 -.523E+02 -.376E+02 -.513E+02 -.675E+01 0.116E+01 -.760E+01 -.102E-01 0.946E-02 0.389E-02
0.112E+02 -.919E+02 -.993E+02 -.117E+02 0.930E+02 0.102E+03 0.557E+00 -.109E+01 -.222E+01 0.615E-02 0.895E-04 -.391E-02
0.100E+03 -.645E+01 0.232E+02 -.103E+03 0.676E+01 -.234E+02 0.235E+01 -.317E+00 0.124E+00 -.155E-02 0.304E-03 -.229E-02
-.253E+02 0.135E+03 -.132E+02 0.258E+02 -.137E+03 0.134E+02 -.529E+00 0.206E+01 -.217E+00 0.274E-02 0.315E-03 -.750E-03
-.554E+02 0.239E+01 0.120E+03 0.554E+02 -.279E+01 -.122E+03 0.110E-01 0.397E+00 0.208E+01 -.269E-02 0.219E-02 -.998E-03
-.873E+02 -.598E+02 -.369E+02 0.891E+02 0.601E+02 0.374E+02 -.185E+01 -.353E+00 -.437E+00 -.588E-04 0.229E-02 0.166E-02
0.440E+02 0.498E+02 -.122E+03 -.445E+02 -.504E+02 0.125E+03 0.495E+00 0.656E+00 -.238E+01 -.164E-02 0.159E-02 0.104E-03
-.112E+03 -.963E+02 0.787E+02 0.147E+03 0.913E+02 -.656E+02 -.353E+02 0.498E+01 -.131E+02 0.172E-01 -.303E-02 -.505E-02
0.198E+02 -.456E+02 -.143E+02 -.217E+02 0.481E+02 0.146E+02 0.185E+01 -.248E+01 -.398E+00 0.317E-03 0.122E-03 -.209E-03
-.205E+02 -.700E+01 -.455E+02 0.224E+02 0.652E+01 0.480E+02 -.189E+01 0.478E+00 -.250E+01 0.430E-03 -.116E-03 -.336E-03
0.185E+02 -.382E+02 0.408E+01 -.193E+02 0.412E+02 -.412E+01 0.789E+00 -.299E+01 0.381E-01 -.426E-04 0.112E-03 -.400E-03
0.189E+02 0.179E+02 -.266E+02 -.204E+02 -.194E+02 0.288E+02 0.158E+01 0.146E+01 -.224E+01 -.722E-04 -.128E-03 0.137E-03
0.163E+02 0.150E+02 0.383E+02 -.171E+02 -.162E+02 -.410E+02 0.791E+00 0.127E+01 0.267E+01 0.133E-03 0.600E-04 -.364E-03
-.172E+02 0.265E+02 0.282E+02 0.191E+02 -.271E+02 -.306E+02 -.189E+01 0.569E+00 0.234E+01 0.103E-03 0.410E-03 0.202E-04
0.209E+02 0.408E+02 0.966E-01 -.233E+02 -.428E+02 -.233E+00 0.234E+01 0.200E+01 0.143E+00 0.152E-03 -.172E-03 -.212E-03
-.156E+02 0.225E+02 -.359E+02 0.171E+02 -.230E+02 0.386E+02 -.155E+01 0.431E+00 -.264E+01 0.186E-03 0.212E-03 -.159E-03
0.238E+02 -.355E+02 0.963E+02 -.265E+02 0.376E+02 -.104E+03 0.277E+01 -.203E+01 0.751E+01 0.247E-02 -.131E-02 0.367E-02
-.117E+02 -.333E+02 0.360E+02 0.125E+02 0.358E+02 -.375E+02 -.794E+00 -.249E+01 0.160E+01 -.406E-03 0.399E-03 -.220E-03
-.204E+02 0.358E+02 0.309E+02 0.216E+02 -.383E+02 -.322E+02 -.126E+01 0.247E+01 0.132E+01 0.157E-03 0.124E-03 -.561E-03
-.195E+02 -.138E+02 0.277E+02 0.210E+02 0.143E+02 -.303E+02 -.148E+01 -.449E+00 0.259E+01 -.127E-03 0.578E-03 -.353E-03
-.225E+02 0.175E+02 -.287E+02 0.242E+02 -.193E+02 0.305E+02 -.167E+01 0.185E+01 -.181E+01 0.155E-04 0.106E-03 0.185E-03
-.433E+01 -.406E+02 -.216E+02 0.406E+01 0.433E+02 0.230E+02 0.267E+00 -.269E+01 -.140E+01 -.216E-03 -.185E-03 0.297E-03
0.279E+02 -.147E+02 -.260E+02 -.305E+02 0.163E+02 0.265E+02 0.260E+01 -.157E+01 -.455E+00 -.320E-04 0.265E-03 0.445E-04
-.123E+02 0.356E+01 -.447E+02 0.140E+02 -.329E+01 0.472E+02 -.170E+01 -.272E+00 -.249E+01 -.625E-05 0.286E-03 0.191E-03
0.839E+01 0.445E+02 -.133E+02 -.908E+01 -.475E+02 0.129E+02 0.684E+00 0.296E+01 0.374E+00 -.254E-03 0.442E-03 0.324E-03
0.329E+02 0.689E+02 0.415E+02 -.357E+02 -.749E+02 -.446E+02 0.279E+01 0.598E+01 0.303E+01 -.174E-03 0.193E-02 0.411E-03
0.501E+02 -.482E+02 0.147E+01 -.551E+02 0.534E+02 -.485E+00 0.501E+01 -.516E+01 -.980E+00 0.121E-02 -.125E-02 -.417E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.450E+01 0.160E+02 0.853E-13 0.924E-13 -.101E-12 -.308E+02 0.447E+01 -.160E+02 0.167E-01 0.185E-01 -.612E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81388 5.85678 6.26180 0.025520 0.001942 -0.006563
11.66187 5.61287 6.56900 -0.018603 -0.001903 0.010510
9.39896 5.09371 4.97414 -0.010161 0.001530 -0.008102
4.83864 7.23983 6.51015 0.018223 -0.015146 -0.001184
2.08915 5.98587 5.97241 -0.010013 -0.004329 -0.001846
4.47641 4.23204 6.33456 0.006549 0.002548 -0.008621
11.09160 5.38947 4.93244 -0.004147 0.001249 -0.000794
13.20520 6.33658 6.93175 -0.006643 0.003966 0.004095
10.70526 4.98098 7.89320 -0.002467 -0.000317 0.003223
5.92657 7.48558 5.27518 0.023328 -0.000138 -0.014523
3.94728 8.42212 6.69173 0.011760 -0.001366 -0.004948
5.72455 7.00742 7.68203 0.010812 -0.002367 -0.001239
1.72253 7.43181 5.95360 0.004844 -0.000429 -0.005567
1.33664 5.28537 7.05216 0.001089 0.000121 -0.004918
1.71537 5.36408 4.66531 0.005931 0.000505 -0.004349
5.40047 3.95613 5.19310 0.001973 0.002753 -0.003294
3.32800 3.27928 6.26160 0.007665 -0.001098 0.005812
5.22564 4.02693 7.60927 0.007971 0.000144 0.000668
5.57261 7.72252 4.40231 0.011859 -0.003454 0.014033
11.48394 6.60927 4.16074 -0.002215 -0.002058 0.009737
11.69426 4.18171 4.28972 -0.009692 -0.004729 0.002364
13.94226 6.54613 5.64464 -0.007258 -0.007618 0.009070
14.01074 5.43864 7.80932 -0.008018 0.010219 0.010458
13.07139 7.65867 7.61889 -0.005691 0.002968 -0.007471
9.44273 5.74516 8.11556 -0.012143 -0.004496 -0.007855
11.55920 5.12933 9.11487 -0.020646 -0.002965 0.008934
10.37564 3.53625 7.71055 -0.008506 -0.003186 0.000890
9.00769 4.26210 4.54244 -0.003205 0.019408 -0.000498
8.69804 5.81898 5.10458 -0.008113 0.008247 0.001978
-----------------------------------------------------------------------------------
total drift: -0.007495 -0.004411 0.014423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5106014096 eV
energy without entropy= -134.5262054593 energy(sigma->0) = -134.51580276
d Force = 0.1341222E-02[ 0.131E-02, 0.137E-02] d Energy = 0.1388241E-02-0.470E-04
d Force =-0.1640650E+00[-0.164E+00,-0.164E+00] d Ewald =-0.1640654E+00 0.414E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.295E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.7699
eigenvalue spectrum of G is 26.6961 26.6961 9.4213 5.3610 5.3610 2.0316 2.4074 2.4074 1.6233 1.6233
0.1884 0.8044 0.8044 0.6544 0.4692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.7321557E-03 (-0.2685210E-01)
number of electron 64.0000017 magnetization
augmentation part 0.4907242 magnetization
free energy = -0.134511330256E+03 energy without entropy= -0.134526896146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4192743E-03 (-0.5450291E-03)
number of electron 64.0000017 magnetization
augmentation part 0.4911812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9576
0.9576
free energy = -0.134511749530E+03 energy without entropy= -0.134527228866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.4943917E-04 (-0.1006042E-04)
number of electron 64.0000017 magnetization
augmentation part 0.4912258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6760
1.0183 2.3338
free energy = -0.134511700091E+03 energy without entropy= -0.134527227872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.7721841E-05 (-0.2065732E-04)
number of electron 64.0000017 magnetization
augmentation part 0.4908885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
2.2738 0.9906 0.7255
free energy = -0.134511692369E+03 energy without entropy= -0.134527344405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1583293E-05 (-0.4242624E-05)
number of electron 64.0000017 magnetization
augmentation part 0.4908885 magnetization
free energy = -0.134511693952E+03 energy without entropy= -0.134527330902E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3368 2 -71.9492 3 -72.2239 4 -93.2312 5 -92.9046
6 -93.0055 7 -92.7686 8 -92.6950 9 -92.6251 10 -80.0763
11 -40.1042 12 -40.0481 13 -40.1524 14 -40.0073 15 -40.0189
16 -40.1244 17 -40.2590 18 -40.1515 19 -44.4190 20 -39.6795
21 -39.7083 22 -39.9862 23 -39.8316 24 -39.8151 25 -39.7417
26 -39.7931 27 -39.7838 28 -42.9263 29 -42.8362
E-fermi : -5.0941 XC(G=0): -1.8744 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4456 2.00000
2 -20.3996 2.00000
3 -20.0982 2.00000
4 -19.6196 2.00000
5 -13.4892 2.00000
6 -12.9857 2.00000
7 -12.7984 2.00000
8 -12.6809 2.00000
9 -12.1408 2.00000
10 -11.4083 2.00000
11 -11.2299 2.00000
12 -10.7080 2.00000
13 -9.3904 2.00000
14 -9.2678 2.00000
15 -9.0501 2.00000
16 -8.8954 2.00000
17 -8.6670 2.00000
18 -8.4422 2.00000
19 -8.1467 2.00000
20 -8.0410 2.00000
21 -7.7969 2.00000
22 -7.6339 2.00000
23 -7.4088 2.00000
24 -7.3184 2.00000
25 -7.2705 2.00000
26 -7.2140 2.00000
27 -7.1521 2.00000
28 -6.9621 2.00000
29 -6.8025 2.00000
30 -5.7792 2.00001
31 -5.5040 2.01358
32 -5.2568 1.98678
33 -0.5696 -0.00000
34 -0.2966 -0.00000
35 -0.0526 -0.00000
36 0.0517 -0.00000
37 0.1402 -0.00000
38 0.4383 0.00000
39 0.5102 0.00000
40 0.6531 0.00000
41 0.7143 0.00000
42 0.8074 0.00000
43 0.8664 0.00000
44 0.9291 0.00000
45 1.0575 0.00000
46 1.1468 0.00000
47 1.1987 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4455 2.00000
2 -20.3996 2.00000
3 -20.0981 2.00000
4 -19.6196 2.00000
5 -13.4891 2.00000
6 -12.9857 2.00000
7 -12.7983 2.00000
8 -12.6809 2.00000
9 -12.1407 2.00000
10 -11.4081 2.00000
11 -11.2297 2.00000
12 -10.7078 2.00000
13 -9.3903 2.00000
14 -9.2677 2.00000
15 -9.0501 2.00000
16 -8.8954 2.00000
17 -8.6669 2.00000
18 -8.4421 2.00000
19 -8.1466 2.00000
20 -8.0410 2.00000
21 -7.7970 2.00000
22 -7.6340 2.00000
23 -7.4086 2.00000
24 -7.3183 2.00000
25 -7.2704 2.00000
26 -7.2139 2.00000
27 -7.1518 2.00000
28 -6.9619 2.00000
29 -6.8025 2.00000
30 -5.7791 2.00001
31 -5.5037 2.01365
32 -5.2566 1.98639
33 -0.5739 -0.00000
34 -0.2156 -0.00000
35 -0.0480 -0.00000
36 0.0822 -0.00000
37 0.1301 -0.00000
38 0.4512 0.00000
39 0.4879 0.00000
40 0.6589 0.00000
41 0.7376 0.00000
42 0.8113 0.00000
43 0.8893 0.00000
44 0.9420 0.00000
45 0.9706 0.00000
46 1.0239 0.00000
47 1.1124 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4455 2.00000
2 -20.3996 2.00000
3 -20.0981 2.00000
4 -19.6196 2.00000
5 -13.4891 2.00000
6 -12.9857 2.00000
7 -12.7983 2.00000
8 -12.6809 2.00000
9 -12.1407 2.00000
10 -11.4082 2.00000
11 -11.2297 2.00000
12 -10.7079 2.00000
13 -9.3903 2.00000
14 -9.2678 2.00000
15 -9.0501 2.00000
16 -8.8953 2.00000
17 -8.6669 2.00000
18 -8.4421 2.00000
19 -8.1467 2.00000
20 -8.0409 2.00000
21 -7.7968 2.00000
22 -7.6339 2.00000
23 -7.4087 2.00000
24 -7.3184 2.00000
25 -7.2706 2.00000
26 -7.2140 2.00000
27 -7.1520 2.00000
28 -6.9621 2.00000
29 -6.8024 2.00000
30 -5.7788 2.00001
31 -5.5034 2.01370
32 -5.2565 1.98627
33 -0.5774 -0.00000
34 -0.2765 -0.00000
35 -0.0015 -0.00000
36 0.0986 -0.00000
37 0.1658 -0.00000
38 0.3586 0.00000
39 0.5426 0.00000
40 0.6014 0.00000
41 0.6894 0.00000
42 0.7536 0.00000
43 0.8811 0.00000
44 0.9889 0.00000
45 1.0324 0.00000
46 1.1487 0.00000
47 1.1655 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4454 2.00000
2 -20.3996 2.00000
3 -20.0981 2.00000
4 -19.6196 2.00000
5 -13.4890 2.00000
6 -12.9856 2.00000
7 -12.7982 2.00000
8 -12.6809 2.00000
9 -12.1407 2.00000
10 -11.4079 2.00000
11 -11.2296 2.00000
12 -10.7077 2.00000
13 -9.3902 2.00000
14 -9.2676 2.00000
15 -9.0500 2.00000
16 -8.8952 2.00000
17 -8.6668 2.00000
18 -8.4421 2.00000
19 -8.1465 2.00000
20 -8.0409 2.00000
21 -7.7970 2.00000
22 -7.6340 2.00000
23 -7.4085 2.00000
24 -7.3183 2.00000
25 -7.2704 2.00000
26 -7.2140 2.00000
27 -7.1519 2.00000
28 -6.9620 2.00000
29 -6.8024 2.00000
30 -5.7788 2.00001
31 -5.5033 2.01373
32 -5.2564 1.98584
33 -0.5806 -0.00000
34 -0.2092 -0.00000
35 -0.0045 -0.00000
36 0.1076 -0.00000
37 0.2228 -0.00000
38 0.4053 0.00000
39 0.5071 0.00000
40 0.6166 0.00000
41 0.6715 0.00000
42 0.8207 0.00000
43 0.8563 0.00000
44 0.9443 0.00000
45 1.0109 0.00000
46 1.0249 0.00000
47 1.0783 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002
-0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.836 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.953
total augmentation occupancy for first ion, spin component: 1
7.519 -3.441 -0.019 0.006 0.005 0.004 -0.004 -0.002
-3.441 1.652 0.028 -0.001 -0.001 -0.004 0.002 0.001
-0.019 0.028 2.362 0.013 0.023 -0.433 -0.008 -0.006
0.006 -0.001 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.005 -0.001 0.023 0.055 2.351 -0.006 -0.034 -0.429
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.001 -0.006 -0.034 -0.429 0.002 0.010 0.086
------------------------ 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 2139.89827 -223.52216 -232.69014 225.20986 -63.97865 15.65680
Hartree 2486.57646 487.48953 449.89253 127.96420 -51.69673 5.53203
E(xc) -230.18571 -230.90824 -230.79892 0.21169 -0.00489 0.12532
Local -5266.71247 -919.16659 -869.66808 -349.39459 117.42604 -15.49008
n-local 108.57621 106.83924 104.66523 1.32003 0.72535 0.25565
augment -20.33362 -20.07254 -20.96529 0.06358 0.16558 -0.27979
Kinetic 773.84854 790.46893 790.83043 -5.19910 -2.68430 -5.85946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8630225 -3.4025436 -3.2649482 0.1756694 -0.0476051 -0.0595309
in kB -2.1236434 -2.5238325 -2.4217713 0.1303026 -0.0353111 -0.0441570
external PRESSURE = -2.3564157 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
-----------------------------------------------------------------------------------------------
0.359E+02 0.218E+02 -.157E+02 -.358E+02 -.204E+02 0.159E+02 -.103E+00 -.141E+01 -.196E+00 0.125E-01 -.258E-02 -.296E-02
-.333E+02 -.111E+02 -.256E+02 0.323E+02 0.120E+02 0.244E+02 0.999E+00 -.935E+00 0.122E+01 -.110E-01 0.363E-02 0.344E-02
0.589E+02 0.366E+02 0.587E+02 -.522E+02 -.378E+02 -.510E+02 -.674E+01 0.124E+01 -.775E+01 -.794E-02 0.810E-02 0.468E-02
0.113E+02 -.919E+02 -.993E+02 -.118E+02 0.930E+02 0.102E+03 0.558E+00 -.110E+01 -.222E+01 0.729E-02 0.810E-03 -.434E-02
0.100E+03 -.645E+01 0.232E+02 -.103E+03 0.676E+01 -.233E+02 0.236E+01 -.319E+00 0.134E+00 -.226E-02 0.308E-03 -.209E-02
-.252E+02 0.135E+03 -.132E+02 0.257E+02 -.137E+03 0.134E+02 -.533E+00 0.207E+01 -.211E+00 0.271E-02 -.148E-03 -.888E-03
-.555E+02 0.243E+01 0.120E+03 0.555E+02 -.283E+01 -.122E+03 0.147E-01 0.399E+00 0.208E+01 -.293E-02 0.197E-02 -.932E-03
-.874E+02 -.598E+02 -.370E+02 0.892E+02 0.601E+02 0.374E+02 -.186E+01 -.364E+00 -.441E+00 0.130E-03 0.225E-02 0.147E-02
0.439E+02 0.498E+02 -.122E+03 -.444E+02 -.505E+02 0.125E+03 0.491E+00 0.655E+00 -.238E+01 -.140E-02 0.165E-02 -.233E-03
-.112E+03 -.964E+02 0.788E+02 0.147E+03 0.914E+02 -.657E+02 -.353E+02 0.498E+01 -.131E+02 0.196E-01 -.472E-02 -.426E-02
0.199E+02 -.456E+02 -.143E+02 -.217E+02 0.481E+02 0.147E+02 0.185E+01 -.248E+01 -.398E+00 0.348E-03 0.208E-03 -.167E-03
-.205E+02 -.701E+01 -.455E+02 0.224E+02 0.653E+01 0.480E+02 -.189E+01 0.477E+00 -.250E+01 0.549E-03 -.239E-04 -.398E-03
0.185E+02 -.382E+02 0.406E+01 -.193E+02 0.412E+02 -.410E+01 0.787E+00 -.299E+01 0.371E-01 -.179E-03 0.136E-03 -.346E-03
0.189E+02 0.179E+02 -.266E+02 -.205E+02 -.194E+02 0.288E+02 0.158E+01 0.146E+01 -.224E+01 -.176E-03 -.833E-04 0.113E-03
0.163E+02 0.150E+02 0.383E+02 -.171E+02 -.162E+02 -.410E+02 0.789E+00 0.127E+01 0.267E+01 0.355E-04 0.421E-04 -.366E-03
-.172E+02 0.265E+02 0.282E+02 0.191E+02 -.271E+02 -.306E+02 -.189E+01 0.570E+00 0.234E+01 0.138E-03 0.397E-03 -.386E-04
0.210E+02 0.408E+02 0.606E-01 -.233E+02 -.428E+02 -.195E+00 0.234E+01 0.200E+01 0.140E+00 0.166E-03 -.149E-03 -.218E-03
-.155E+02 0.225E+02 -.359E+02 0.171E+02 -.230E+02 0.386E+02 -.155E+01 0.430E+00 -.264E+01 0.189E-03 0.206E-03 -.176E-03
0.238E+02 -.356E+02 0.963E+02 -.266E+02 0.376E+02 -.104E+03 0.277E+01 -.203E+01 0.751E+01 0.283E-02 -.146E-02 0.415E-02
-.118E+02 -.333E+02 0.360E+02 0.126E+02 0.357E+02 -.376E+02 -.796E+00 -.248E+01 0.161E+01 -.412E-03 0.375E-03 -.212E-03
-.204E+02 0.358E+02 0.309E+02 0.216E+02 -.383E+02 -.322E+02 -.125E+01 0.247E+01 0.132E+01 0.788E-04 0.114E-03 -.511E-03
-.196E+02 -.137E+02 0.277E+02 0.211E+02 0.142E+02 -.303E+02 -.149E+01 -.442E+00 0.259E+01 -.666E-04 0.534E-03 -.264E-03
-.225E+02 0.174E+02 -.288E+02 0.242E+02 -.192E+02 0.306E+02 -.166E+01 0.185E+01 -.182E+01 0.287E-04 0.158E-03 0.154E-03
-.433E+01 -.407E+02 -.215E+02 0.406E+01 0.434E+02 0.229E+02 0.270E+00 -.270E+01 -.139E+01 -.175E-03 -.120E-03 0.239E-03
0.279E+02 -.147E+02 -.260E+02 -.305E+02 0.162E+02 0.265E+02 0.260E+01 -.156E+01 -.453E+00 0.480E-05 0.277E-03 -.724E-04
-.123E+02 0.355E+01 -.447E+02 0.140E+02 -.328E+01 0.472E+02 -.170E+01 -.274E+00 -.249E+01 0.147E-05 0.302E-03 0.142E-03
0.833E+01 0.445E+02 -.133E+02 -.902E+01 -.475E+02 0.129E+02 0.680E+00 0.296E+01 0.375E+00 -.203E-03 0.437E-03 0.204E-03
0.329E+02 0.688E+02 0.419E+02 -.357E+02 -.747E+02 -.449E+02 0.279E+01 0.596E+01 0.307E+01 -.936E-04 0.177E-02 0.464E-03
0.500E+02 -.482E+02 0.151E+01 -.550E+02 0.534E+02 -.536E+00 0.501E+01 -.516E+01 -.975E+00 0.108E-02 -.107E-02 -.295E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.453E+01 0.161E+02 0.497E-13 -.995E-13 -.124E-12 -.308E+02 0.452E+01 -.161E+02 0.209E-01 0.133E-01 -.370E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81674 5.85623 6.26152 0.024097 0.002817 -0.005767
11.65926 5.61313 6.56969 -0.012934 0.000400 0.008482
9.39648 5.09473 4.97574 -0.012013 -0.001176 -0.011258
4.84191 7.23929 6.50930 0.016516 -0.021644 -0.004221
2.09177 5.98564 5.97180 -0.002765 -0.000755 0.000047
4.47927 4.23139 6.33417 0.001196 0.007322 -0.002231
11.08936 5.38965 4.93302 -0.005346 0.001975 -0.000605
13.20239 6.33726 6.93353 -0.009401 0.000173 0.002786
10.70218 4.98058 7.89319 -0.005229 -0.003655 0.004795
5.92919 7.48501 5.27374 0.025567 -0.001391 -0.008590
3.95043 8.42140 6.69113 0.012038 -0.000214 -0.004703
5.72842 7.00717 7.68077 0.010643 -0.003082 -0.001385
1.72585 7.43182 5.95340 0.004316 -0.001810 -0.005795
1.33853 5.28515 7.05105 0.000585 -0.000540 -0.004116
1.71872 5.36447 4.66439 0.004410 -0.000769 -0.006171
5.40241 3.95486 5.19236 0.003852 0.002480 -0.005675
3.33061 3.27874 6.26251 0.008405 -0.000812 0.005474
5.22927 4.02660 7.60864 0.007332 0.000526 -0.001349
5.57490 7.72215 4.40118 0.009558 -0.002081 0.008989
11.48288 6.60876 4.16078 -0.001376 -0.001807 0.010169
11.69076 4.18113 4.29057 -0.009116 -0.004784 0.002458
13.94239 6.54313 5.64768 -0.007307 -0.006803 0.006688
14.00590 5.44131 7.81514 -0.007892 0.010391 0.009461
13.06756 7.66107 7.61696 -0.005507 0.004272 -0.006704
9.43867 5.74343 8.11466 -0.011325 -0.004526 -0.007637
11.55514 5.12980 9.11527 -0.019780 -0.002838 0.011162
10.37422 3.53542 7.71012 -0.008485 -0.001648 0.001905
9.00511 4.26551 4.53933 -0.002581 0.020775 0.001039
8.69619 5.82081 5.10539 -0.007462 0.009206 0.002753
-----------------------------------------------------------------------------------
total drift: -0.008224 -0.003173 0.011464
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5116939524 eV
energy without entropy= -134.5273309023 energy(sigma->0) = -134.51690627
d Force = 0.1052825E-02[ 0.103E-02, 0.107E-02] d Energy = 0.1092543E-02-0.397E-04
d Force =-0.2164832E+00[-0.217E+00,-0.216E+00] d Ewald =-0.2164830E+00-0.198E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.280E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.3525
eigenvalue spectrum of G is 24.5688 24.5688 9.2685 4.2547 4.2547 2.1827 2.8415 2.8415 0.1061 1.2518
1.2518 0.8509 0.8509 0.4629 0.7327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1621995E-04 (-0.9938650E-03)
number of electron 64.0000018 magnetization
augmentation part 0.4909931 magnetization
free energy = -0.134511676149E+03 energy without entropy= -0.134527300420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2291653E-04 (-0.2676801E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4910875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9391
0.9391
free energy = -0.134511699066E+03 energy without entropy= -0.134527324594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7067547E-06 (-0.4283885E-06)
number of electron 64.0000018 magnetization
augmentation part 0.4910875 magnetization
free energy = -0.134511699772E+03 energy without entropy= -0.134527330505E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3359 2 -71.9484 3 -72.2254 4 -93.2312 5 -92.9051
6 -93.0055 7 -92.7688 8 -92.6943 9 -92.6253 10 -80.0811
11 -40.1028 12 -40.0479 13 -40.1523 14 -40.0074 15 -40.0196
16 -40.1240 17 -40.2590 18 -40.1503 19 -44.4177 20 -39.6810
21 -39.7081 22 -39.9856 23 -39.8305 24 -39.8158 25 -39.7430
26 -39.7938 27 -39.7833 28 -42.9298 29 -42.8343
E-fermi : -5.0942 XC(G=0): -1.8746 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4469 2.00000
2 -20.4002 2.00000
3 -20.0987 2.00000
4 -19.6200 2.00000
5 -13.4891 2.00000
6 -12.9853 2.00000
7 -12.7984 2.00000
8 -12.6813 2.00000
9 -12.1414 2.00000
10 -11.4083 2.00000
11 -11.2311 2.00000
12 -10.7082 2.00000
13 -9.3906 2.00000
14 -9.2682 2.00000
15 -9.0502 2.00000
16 -8.8956 2.00000
17 -8.6681 2.00000
18 -8.4423 2.00000
19 -8.1474 2.00000
20 -8.0411 2.00000
21 -7.7969 2.00000
22 -7.6340 2.00000
23 -7.4083 2.00000
24 -7.3187 2.00000
25 -7.2710 2.00000
26 -7.2140 2.00000
27 -7.1526 2.00000
28 -6.9622 2.00000
29 -6.8034 2.00000
30 -5.7795 2.00001
31 -5.5042 2.01355
32 -5.2569 1.98680
33 -0.5695 -0.00000
34 -0.2959 -0.00000
35 -0.0525 -0.00000
36 0.0506 -0.00000
37 0.1405 -0.00000
38 0.4384 0.00000
39 0.5102 0.00000
40 0.6532 0.00000
41 0.7150 0.00000
42 0.8074 0.00000
43 0.8660 0.00000
44 0.9303 0.00000
45 1.0573 0.00000
46 1.1462 0.00000
47 1.1988 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4468 2.00000
2 -20.4002 2.00000
3 -20.0986 2.00000
4 -19.6200 2.00000
5 -13.4890 2.00000
6 -12.9853 2.00000
7 -12.7983 2.00000
8 -12.6812 2.00000
9 -12.1413 2.00000
10 -11.4080 2.00000
11 -11.2309 2.00000
12 -10.7081 2.00000
13 -9.3905 2.00000
14 -9.2681 2.00000
15 -9.0502 2.00000
16 -8.8955 2.00000
17 -8.6680 2.00000
18 -8.4423 2.00000
19 -8.1473 2.00000
20 -8.0411 2.00000
21 -7.7970 2.00000
22 -7.6341 2.00000
23 -7.4080 2.00000
24 -7.3186 2.00000
25 -7.2709 2.00000
26 -7.2139 2.00000
27 -7.1523 2.00000
28 -6.9620 2.00000
29 -6.8034 2.00000
30 -5.7793 2.00001
31 -5.5039 2.01363
32 -5.2568 1.98642
33 -0.5738 -0.00000
34 -0.2151 -0.00000
35 -0.0477 -0.00000
36 0.0828 -0.00000
37 0.1292 -0.00000
38 0.4519 0.00000
39 0.4882 0.00000
40 0.6589 0.00000
41 0.7379 0.00000
42 0.8102 0.00000
43 0.8891 0.00000
44 0.9412 0.00000
45 0.9702 0.00000
46 1.0239 0.00000
47 1.1135 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4468 2.00000
2 -20.4001 2.00000
3 -20.0986 2.00000
4 -19.6200 2.00000
5 -13.4889 2.00000
6 -12.9853 2.00000
7 -12.7983 2.00000
8 -12.6812 2.00000
9 -12.1413 2.00000
10 -11.4081 2.00000
11 -11.2310 2.00000
12 -10.7081 2.00000
13 -9.3905 2.00000
14 -9.2682 2.00000
15 -9.0502 2.00000
16 -8.8954 2.00000
17 -8.6680 2.00000
18 -8.4423 2.00000
19 -8.1473 2.00000
20 -8.0410 2.00000
21 -7.7968 2.00000
22 -7.6340 2.00000
23 -7.4081 2.00000
24 -7.3187 2.00000
25 -7.2710 2.00000
26 -7.2140 2.00000
27 -7.1525 2.00000
28 -6.9622 2.00000
29 -6.8033 2.00000
30 -5.7790 2.00001
31 -5.5037 2.01368
32 -5.2567 1.98629
33 -0.5772 -0.00000
34 -0.2759 -0.00000
35 -0.0014 -0.00000
36 0.0983 -0.00000
37 0.1656 -0.00000
38 0.3602 0.00000
39 0.5420 0.00000
40 0.6008 0.00000
41 0.6894 0.00000
42 0.7538 0.00000
43 0.8810 0.00000
44 0.9875 0.00000
45 1.0329 0.00000
46 1.1482 0.00000
47 1.1663 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4467 2.00000
2 -20.4001 2.00000
3 -20.0986 2.00000
4 -19.6199 2.00000
5 -13.4889 2.00000
6 -12.9852 2.00000
7 -12.7982 2.00000
8 -12.6812 2.00000
9 -12.1413 2.00000
10 -11.4079 2.00000
11 -11.2309 2.00000
12 -10.7079 2.00000
13 -9.3904 2.00000
14 -9.2680 2.00000
15 -9.0501 2.00000
16 -8.8954 2.00000
17 -8.6679 2.00000
18 -8.4422 2.00000
19 -8.1472 2.00000
20 -8.0410 2.00000
21 -7.7970 2.00000
22 -7.6341 2.00000
23 -7.4080 2.00000
24 -7.3186 2.00000
25 -7.2709 2.00000
26 -7.2140 2.00000
27 -7.1524 2.00000
28 -6.9621 2.00000
29 -6.8033 2.00000
30 -5.7791 2.00001
31 -5.5036 2.01370
32 -5.2565 1.98587
33 -0.5804 -0.00000
34 -0.2088 -0.00000
35 -0.0043 -0.00000
36 0.1080 -0.00000
37 0.2222 -0.00000
38 0.4070 0.00000
39 0.5073 0.00000
40 0.6158 0.00000
41 0.6710 0.00000
42 0.8226 0.00000
43 0.8559 0.00000
44 0.9437 0.00000
45 1.0104 0.00000
46 1.0246 0.00000
47 1.0772 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002
-0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.835 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.519 -3.441 -0.020 0.007 0.008 0.004 -0.004 -0.003
-3.441 1.652 0.029 -0.001 -0.004 -0.004 0.002 0.002
-0.020 0.029 2.362 0.013 0.023 -0.433 -0.008 -0.006
0.007 -0.001 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.023 0.055 2.351 -0.006 -0.034 -0.429
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.429 0.002 0.010 0.086
------------------------ 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 2140.11236 -223.56324 -232.77711 225.27697 -63.86307 15.61159
Hartree 2486.80732 487.41098 449.88959 127.96755 -51.61619 5.49400
E(xc) -230.18512 -230.90822 -230.79844 0.21159 -0.00494 0.12499
Local -5267.14445 -919.01485 -869.58046 -349.45382 117.23459 -15.40350
n-local 108.56798 106.84049 104.65518 1.32367 0.72342 0.25763
augment -20.33071 -20.07053 -20.96181 0.06335 0.16590 -0.28003
Kinetic 773.87265 790.48627 790.86070 -5.20481 -2.68140 -5.85485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8306916 -3.3498207 -3.2430502 0.1844948 -0.0416822 -0.0501696
in kB -2.0996620 -2.4847254 -2.4055285 0.1368488 -0.0309178 -0.0372133
external PRESSURE = -2.3299720 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
-----------------------------------------------------------------------------------------------
0.360E+02 0.218E+02 -.156E+02 -.359E+02 -.203E+02 0.158E+02 -.979E-01 -.141E+01 -.188E+00 -.106E-02 -.322E-02 0.340E-02
-.333E+02 -.111E+02 -.256E+02 0.323E+02 0.120E+02 0.244E+02 0.100E+01 -.933E+00 0.122E+01 -.563E-03 -.836E-03 0.221E-02
0.589E+02 0.366E+02 0.587E+02 -.522E+02 -.378E+02 -.509E+02 -.674E+01 0.124E+01 -.775E+01 -.698E-04 0.103E-01 0.181E-03
0.112E+02 -.919E+02 -.993E+02 -.118E+02 0.930E+02 0.102E+03 0.579E+00 -.110E+01 -.223E+01 -.150E-02 0.259E-03 0.472E-03
0.100E+03 -.646E+01 0.232E+02 -.103E+03 0.678E+01 -.233E+02 0.237E+01 -.316E+00 0.133E+00 0.938E-03 0.240E-04 -.833E-03
-.252E+02 0.135E+03 -.132E+02 0.257E+02 -.137E+03 0.134E+02 -.524E+00 0.206E+01 -.214E+00 0.110E-02 0.494E-03 0.331E-04
-.555E+02 0.245E+01 0.120E+03 0.555E+02 -.285E+01 -.122E+03 0.811E-02 0.390E+00 0.208E+01 -.125E-03 0.850E-03 -.904E-03
-.874E+02 -.598E+02 -.370E+02 0.892E+02 0.602E+02 0.374E+02 -.186E+01 -.360E+00 -.435E+00 -.531E-03 0.564E-03 0.200E-02
0.439E+02 0.498E+02 -.122E+03 -.444E+02 -.505E+02 0.125E+03 0.496E+00 0.650E+00 -.238E+01 0.869E-04 0.122E-03 0.641E-03
-.112E+03 -.963E+02 0.788E+02 0.147E+03 0.913E+02 -.657E+02 -.353E+02 0.499E+01 -.131E+02 -.257E-01 0.150E-01 -.102E-01
0.199E+02 -.456E+02 -.143E+02 -.217E+02 0.481E+02 0.146E+02 0.185E+01 -.248E+01 -.398E+00 -.416E-03 0.746E-04 0.347E-03
-.205E+02 -.702E+01 -.455E+02 0.224E+02 0.654E+01 0.480E+02 -.189E+01 0.476E+00 -.250E+01 -.160E-05 0.620E-04 -.561E-03
0.185E+02 -.382E+02 0.406E+01 -.193E+02 0.411E+02 -.410E+01 0.788E+00 -.299E+01 0.371E-01 0.690E-03 -.231E-03 -.175E-03
0.189E+02 0.179E+02 -.266E+02 -.205E+02 -.194E+02 0.288E+02 0.158E+01 0.146E+01 -.224E+01 -.502E-04 0.372E-05 -.431E-03
0.164E+02 0.150E+02 0.383E+02 -.171E+02 -.162E+02 -.410E+02 0.790E+00 0.127E+01 0.267E+01 0.803E-03 0.680E-04 -.259E-03
-.172E+02 0.265E+02 0.282E+02 0.191E+02 -.271E+02 -.306E+02 -.189E+01 0.570E+00 0.234E+01 0.185E-03 -.922E-04 0.348E-03
0.210E+02 0.408E+02 0.588E-01 -.233E+02 -.428E+02 -.193E+00 0.234E+01 0.200E+01 0.140E+00 0.586E-03 -.353E-03 -.143E-04
-.155E+02 0.225E+02 -.359E+02 0.171E+02 -.230E+02 0.386E+02 -.155E+01 0.430E+00 -.264E+01 0.711E-03 0.179E-03 -.250E-03
0.239E+02 -.356E+02 0.963E+02 -.266E+02 0.376E+02 -.104E+03 0.277E+01 -.203E+01 0.751E+01 -.151E-02 0.874E-03 -.932E-03
-.118E+02 -.333E+02 0.360E+02 0.126E+02 0.357E+02 -.376E+02 -.797E+00 -.249E+01 0.161E+01 -.302E-03 0.217E-03 -.417E-03
-.204E+02 0.358E+02 0.309E+02 0.216E+02 -.383E+02 -.322E+02 -.125E+01 0.247E+01 0.132E+01 -.288E-03 0.133E-03 -.230E-04
-.196E+02 -.137E+02 0.277E+02 0.211E+02 0.142E+02 -.303E+02 -.149E+01 -.442E+00 0.259E+01 0.802E-03 -.220E-03 0.197E-03
-.225E+02 0.174E+02 -.288E+02 0.242E+02 -.192E+02 0.306E+02 -.166E+01 0.185E+01 -.182E+01 -.102E-03 0.403E-03 0.136E-02
-.435E+01 -.407E+02 -.216E+02 0.407E+01 0.434E+02 0.229E+02 0.268E+00 -.270E+01 -.139E+01 -.553E-03 0.967E-04 0.224E-03
0.279E+02 -.147E+02 -.260E+02 -.305E+02 0.162E+02 0.265E+02 0.260E+01 -.156E+01 -.452E+00 -.471E-03 -.331E-03 0.194E-03
-.123E+02 0.355E+01 -.447E+02 0.140E+02 -.328E+01 0.472E+02 -.170E+01 -.273E+00 -.249E+01 -.243E-03 0.204E-03 0.638E-04
0.834E+01 0.445E+02 -.133E+02 -.903E+01 -.475E+02 0.129E+02 0.680E+00 0.296E+01 0.375E+00 0.779E-04 0.989E-04 0.187E-04
0.329E+02 0.688E+02 0.419E+02 -.357E+02 -.747E+02 -.449E+02 0.279E+01 0.596E+01 0.307E+01 -.380E-03 -.977E-04 -.798E-03
0.500E+02 -.482E+02 0.151E+01 -.550E+02 0.534E+02 -.529E+00 0.500E+01 -.516E+01 -.976E+00 0.341E-03 0.281E-03 -.314E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.456E+01 0.161E+02 0.782E-13 -.568E-13 -.155E-14 -.308E+02 0.452E+01 -.161E+02 -.275E-01 0.250E-01 -.444E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81678 5.85644 6.26125 0.022314 0.002002 -0.007455
11.65909 5.61320 6.56962 -0.016602 -0.000355 0.009097
9.39647 5.09443 4.97574 -0.010157 0.017482 -0.004744
4.84217 7.23901 6.50933 0.021799 -0.016123 -0.004390
2.09160 5.98573 5.97189 -0.002512 0.001483 0.000539
4.47888 4.23158 6.33398 0.005008 0.001860 -0.001941
11.08943 5.38961 4.93286 -0.009560 -0.002498 0.001845
13.20206 6.33728 6.93324 -0.003740 -0.000767 0.002815
10.70228 4.98073 7.89341 -0.004712 -0.006242 0.001217
5.93008 7.48447 5.27400 0.024705 -0.002789 -0.008198
3.95080 8.42126 6.69074 0.012358 0.000540 -0.005342
5.72821 7.00711 7.68142 0.009379 -0.003270 -0.004060
1.72542 7.43193 5.95349 0.004685 -0.002840 -0.005708
1.33887 5.28521 7.05144 0.000079 -0.000438 -0.003933
1.71816 5.36449 4.66464 0.004556 -0.000760 -0.006240
5.40213 3.95499 5.19213 0.002462 0.002524 -0.003904
3.33013 3.27912 6.26245 0.007123 -0.001189 0.004659
5.22855 4.02650 7.60873 0.006753 0.001126 -0.003191
5.57566 7.72185 4.40151 0.012541 -0.003485 0.013890
11.48294 6.60870 4.16093 -0.001588 0.000539 0.008381
11.69108 4.18113 4.29036 -0.009911 -0.003607 0.003060
13.94166 6.54352 5.64729 -0.007254 -0.006236 0.005442
14.00603 5.44096 7.81399 -0.008066 0.010460 0.010213
13.06803 7.66090 7.61705 -0.007060 0.005059 -0.005889
9.43910 5.74384 8.11469 -0.013953 -0.003286 -0.006535
11.55541 5.12970 9.11534 -0.019361 -0.002034 0.011798
10.37413 3.53556 7.71035 -0.008795 -0.000510 0.002120
9.00506 4.26551 4.53962 -0.007972 0.011040 -0.004842
8.69631 5.82085 5.10555 -0.002521 0.002313 0.001297
-----------------------------------------------------------------------------------
total drift: 0.000878 -0.007516 0.011430
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5116997724 eV
energy without entropy= -134.5273305050 energy(sigma->0) = -134.51691002
d Force = 0.5073803E-07[-0.534E-05, 0.544E-05] d Energy = 0.5820042E-05-0.577E-05
d Force =-0.8604304E-01[-0.860E-01,-0.861E-01] d Ewald =-0.8604303E-01-0.323E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.277E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.3103
eigenvalue spectrum of G is 24.9227 24.9227 8.6044 4.2045 3.6004 2.7955 2.7955 1.8809 1.8809 0.5942
0.5942 1.2408 0.5036 0.5571 0.5571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.8126934E-03 (-0.4666875E-01)
number of electron 64.0000018 magnetization
augmentation part 0.4906262 magnetization
free energy = -0.134512511759E+03 energy without entropy= -0.134528107469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6896206E-03 (-0.9185711E-03)
number of electron 64.0000018 magnetization
augmentation part 0.4912471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9713
0.9713
free energy = -0.134513201380E+03 energy without entropy= -0.134528719415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.9254046E-04 (-0.1766678E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4913111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6726
1.0225 2.3227
free energy = -0.134513108839E+03 energy without entropy= -0.134528684283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2419609E-04 (-0.3091892E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4909071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
2.2713 0.9983 0.8100
free energy = -0.134513084643E+03 energy without entropy= -0.134528801030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.1718021E-05 (-0.6559154E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4909071 magnetization
free energy = -0.134513086361E+03 energy without entropy= -0.134528787106E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3371 2 -71.9503 3 -72.2221 4 -93.2311 5 -92.9066
6 -93.0056 7 -92.7692 8 -92.6950 9 -92.6255 10 -80.0770
11 -40.1022 12 -40.0482 13 -40.1525 14 -40.0095 15 -40.0197
16 -40.1243 17 -40.2587 18 -40.1511 19 -44.4214 20 -39.6802
21 -39.7084 22 -39.9852 23 -39.8313 24 -39.8134 25 -39.7420
26 -39.7945 27 -39.7834 28 -42.9290 29 -42.8340
E-fermi : -5.0947 XC(G=0): -1.8733 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4473 2.00000
2 -20.3993 2.00000
3 -20.0980 2.00000
4 -19.6202 2.00000
5 -13.4893 2.00000
6 -12.9850 2.00000
7 -12.7986 2.00000
8 -12.6805 2.00000
9 -12.1418 2.00000
10 -11.4082 2.00000
11 -11.2296 2.00000
12 -10.7079 2.00000
13 -9.3894 2.00000
14 -9.2672 2.00000
15 -9.0499 2.00000
16 -8.8963 2.00000
17 -8.6671 2.00000
18 -8.4417 2.00000
19 -8.1475 2.00000
20 -8.0403 2.00000
21 -7.7966 2.00000
22 -7.6335 2.00000
23 -7.4079 2.00000
24 -7.3189 2.00000
25 -7.2709 2.00000
26 -7.2147 2.00000
27 -7.1548 2.00000
28 -6.9620 2.00000
29 -6.8020 2.00000
30 -5.7803 2.00001
31 -5.5035 2.01384
32 -5.2573 1.98652
33 -0.5690 -0.00000
34 -0.2965 -0.00000
35 -0.0531 -0.00000
36 0.0518 -0.00000
37 0.1418 -0.00000
38 0.4385 0.00000
39 0.5107 0.00000
40 0.6530 0.00000
41 0.7156 0.00000
42 0.8083 0.00000
43 0.8663 0.00000
44 0.9294 0.00000
45 1.0577 0.00000
46 1.1445 0.00000
47 1.2000 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4471 2.00000
2 -20.3993 2.00000
3 -20.0980 2.00000
4 -19.6201 2.00000
5 -13.4892 2.00000
6 -12.9850 2.00000
7 -12.7986 2.00000
8 -12.6805 2.00000
9 -12.1416 2.00000
10 -11.4079 2.00000
11 -11.2294 2.00000
12 -10.7078 2.00000
13 -9.3893 2.00000
14 -9.2671 2.00000
15 -9.0498 2.00000
16 -8.8962 2.00000
17 -8.6670 2.00000
18 -8.4416 2.00000
19 -8.1474 2.00000
20 -8.0403 2.00000
21 -7.7967 2.00000
22 -7.6336 2.00000
23 -7.4077 2.00000
24 -7.3188 2.00000
25 -7.2709 2.00000
26 -7.2146 2.00000
27 -7.1546 2.00000
28 -6.9619 2.00000
29 -6.8020 2.00000
30 -5.7801 2.00001
31 -5.5032 2.01391
32 -5.2571 1.98613
33 -0.5733 -0.00000
34 -0.2151 -0.00000
35 -0.0485 -0.00000
36 0.0834 -0.00000
37 0.1302 -0.00000
38 0.4522 0.00000
39 0.4881 0.00000
40 0.6590 0.00000
41 0.7388 0.00000
42 0.8120 0.00000
43 0.8891 0.00000
44 0.9419 0.00000
45 0.9704 0.00000
46 1.0230 0.00000
47 1.1139 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4472 2.00000
2 -20.3993 2.00000
3 -20.0980 2.00000
4 -19.6202 2.00000
5 -13.4891 2.00000
6 -12.9849 2.00000
7 -12.7985 2.00000
8 -12.6804 2.00000
9 -12.1417 2.00000
10 -11.4080 2.00000
11 -11.2295 2.00000
12 -10.7078 2.00000
13 -9.3893 2.00000
14 -9.2672 2.00000
15 -9.0498 2.00000
16 -8.8961 2.00000
17 -8.6670 2.00000
18 -8.4417 2.00000
19 -8.1474 2.00000
20 -8.0402 2.00000
21 -7.7965 2.00000
22 -7.6335 2.00000
23 -7.4078 2.00000
24 -7.3189 2.00000
25 -7.2710 2.00000
26 -7.2147 2.00000
27 -7.1547 2.00000
28 -6.9620 2.00000
29 -6.8019 2.00000
30 -5.7798 2.00001
31 -5.5030 2.01396
32 -5.2571 1.98600
33 -0.5767 -0.00000
34 -0.2766 -0.00000
35 -0.0023 -0.00000
36 0.0990 -0.00000
37 0.1671 -0.00000
38 0.3609 0.00000
39 0.5432 0.00000
40 0.6007 0.00000
41 0.6890 0.00000
42 0.7542 0.00000
43 0.8810 0.00000
44 0.9892 0.00000
45 1.0339 0.00000
46 1.1469 0.00000
47 1.1661 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4471 2.00000
2 -20.3993 2.00000
3 -20.0980 2.00000
4 -19.6201 2.00000
5 -13.4891 2.00000
6 -12.9849 2.00000
7 -12.7984 2.00000
8 -12.6805 2.00000
9 -12.1416 2.00000
10 -11.4078 2.00000
11 -11.2294 2.00000
12 -10.7076 2.00000
13 -9.3892 2.00000
14 -9.2670 2.00000
15 -9.0498 2.00000
16 -8.8961 2.00000
17 -8.6669 2.00000
18 -8.4416 2.00000
19 -8.1472 2.00000
20 -8.0402 2.00000
21 -7.7967 2.00000
22 -7.6336 2.00000
23 -7.4076 2.00000
24 -7.3188 2.00000
25 -7.2709 2.00000
26 -7.2147 2.00000
27 -7.1546 2.00000
28 -6.9620 2.00000
29 -6.8019 2.00000
30 -5.7799 2.00001
31 -5.5028 2.01399
32 -5.2569 1.98558
33 -0.5800 -0.00000
34 -0.2090 -0.00000
35 -0.0052 -0.00000
36 0.1089 -0.00000
37 0.2225 -0.00000
38 0.4075 0.00000
39 0.5070 0.00000
40 0.6172 0.00000
41 0.6710 0.00000
42 0.8227 0.00000
43 0.8564 0.00000
44 0.9444 0.00000
45 1.0103 0.00000
46 1.0255 0.00000
47 1.0786 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002
-0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.836 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.953
total augmentation occupancy for first ion, spin component: 1
7.518 -3.440 -0.020 0.007 0.005 0.004 -0.004 -0.002
-3.440 1.652 0.029 -0.002 -0.001 -0.004 0.002 0.001
-0.020 0.029 2.362 0.013 0.023 -0.433 -0.008 -0.006
0.007 -0.002 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.005 -0.001 0.023 0.055 2.351 -0.006 -0.034 -0.429
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.002 0.001 -0.006 -0.034 -0.429 0.002 0.010 0.086
------------------------ 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 2139.27412 -223.40761 -231.90843 224.56531 -63.91904 16.12914
Hartree 2486.11944 487.68658 450.39553 127.35795 -51.78066 5.80611
E(xc) -230.18575 -230.90699 -230.79624 0.21134 -0.00415 0.12598
Local -5265.64990 -919.51217 -870.88664 -348.13964 117.50755 -16.19720
n-local 108.57174 106.83273 104.66335 1.32534 0.73331 0.25427
augment -20.33336 -20.07134 -20.96648 0.06300 0.16363 -0.28075
Kinetic 773.83427 790.52442 790.75917 -5.20247 -2.74530 -5.89454
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9001402 -3.3850954 -3.2704649 0.1808462 -0.0446514 -0.0569938
in kB -2.1511754 -2.5108903 -2.4258633 0.1341424 -0.0331201 -0.0422751
external PRESSURE = -2.3626430 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
-----------------------------------------------------------------------------------------------
0.362E+02 0.218E+02 -.156E+02 -.361E+02 -.203E+02 0.158E+02 -.100E+00 -.142E+01 -.179E+00 0.160E-01 -.223E-02 -.564E-02
-.335E+02 -.112E+02 -.256E+02 0.324E+02 0.121E+02 0.244E+02 0.101E+01 -.948E+00 0.122E+01 -.139E-01 0.464E-02 0.514E-02
0.587E+02 0.366E+02 0.587E+02 -.519E+02 -.378E+02 -.509E+02 -.672E+01 0.128E+01 -.778E+01 -.103E-01 0.111E-01 0.171E-02
0.113E+02 -.918E+02 -.994E+02 -.119E+02 0.929E+02 0.102E+03 0.570E+00 -.110E+01 -.222E+01 0.748E-02 -.500E-03 -.469E-02
0.100E+03 -.644E+01 0.232E+02 -.103E+03 0.677E+01 -.233E+02 0.237E+01 -.324E+00 0.142E+00 -.112E-02 0.166E-03 -.238E-02
-.250E+02 0.135E+03 -.132E+02 0.255E+02 -.137E+03 0.134E+02 -.524E+00 0.206E+01 -.215E+00 0.339E-02 0.689E-03 -.778E-03
-.557E+02 0.252E+01 0.120E+03 0.557E+02 -.292E+01 -.122E+03 0.976E-02 0.398E+00 0.208E+01 -.338E-02 0.195E-02 0.699E-04
-.875E+02 -.598E+02 -.371E+02 0.894E+02 0.601E+02 0.375E+02 -.186E+01 -.363E+00 -.444E+00 -.501E-03 0.211E-02 0.239E-02
0.438E+02 0.499E+02 -.122E+03 -.443E+02 -.506E+02 0.125E+03 0.492E+00 0.657E+00 -.239E+01 -.186E-02 0.135E-02 -.204E-03
-.111E+03 -.965E+02 0.788E+02 0.147E+03 0.915E+02 -.658E+02 -.353E+02 0.496E+01 -.131E+02 0.208E-01 -.311E-02 -.438E-03
0.199E+02 -.456E+02 -.143E+02 -.217E+02 0.481E+02 0.147E+02 0.185E+01 -.248E+01 -.399E+00 0.423E-03 0.554E-04 -.239E-03
-.205E+02 -.702E+01 -.455E+02 0.224E+02 0.654E+01 0.480E+02 -.189E+01 0.476E+00 -.250E+01 0.576E-03 -.219E-03 -.563E-03
0.186E+02 -.381E+02 0.405E+01 -.194E+02 0.411E+02 -.409E+01 0.786E+00 -.299E+01 0.361E-01 -.371E-04 0.984E-04 -.419E-03
0.190E+02 0.179E+02 -.265E+02 -.206E+02 -.194E+02 0.288E+02 0.158E+01 0.146E+01 -.224E+01 -.110E-03 -.178E-03 0.200E-03
0.164E+02 0.149E+02 0.383E+02 -.172E+02 -.162E+02 -.410E+02 0.789E+00 0.126E+01 0.267E+01 0.202E-03 0.476E-04 -.346E-03
-.171E+02 0.266E+02 0.282E+02 0.190E+02 -.271E+02 -.306E+02 -.188E+01 0.574E+00 0.234E+01 0.218E-03 0.500E-03 0.188E-03
0.210E+02 0.408E+02 0.479E-02 -.233E+02 -.428E+02 -.136E+00 0.234E+01 0.200E+01 0.136E+00 0.249E-03 -.119E-03 -.202E-03
-.155E+02 0.225E+02 -.359E+02 0.171E+02 -.230E+02 0.386E+02 -.155E+01 0.429E+00 -.264E+01 0.337E-03 0.242E-03 -.279E-03
0.239E+02 -.356E+02 0.963E+02 -.267E+02 0.376E+02 -.104E+03 0.278E+01 -.203E+01 0.752E+01 0.278E-02 -.151E-02 0.448E-02
-.119E+02 -.332E+02 0.360E+02 0.127E+02 0.357E+02 -.376E+02 -.800E+00 -.248E+01 0.161E+01 -.468E-03 0.386E-03 -.498E-04
-.204E+02 0.359E+02 0.309E+02 0.216E+02 -.383E+02 -.322E+02 -.125E+01 0.247E+01 0.132E+01 0.100E-03 0.151E-05 -.373E-03
-.197E+02 -.136E+02 0.276E+02 0.212E+02 0.140E+02 -.302E+02 -.150E+01 -.433E+00 0.258E+01 -.118E-03 0.602E-03 -.282E-03
-.226E+02 0.173E+02 -.289E+02 0.242E+02 -.192E+02 0.307E+02 -.166E+01 0.185E+01 -.183E+01 -.922E-04 0.758E-04 0.261E-03
-.436E+01 -.407E+02 -.214E+02 0.408E+01 0.434E+02 0.228E+02 0.269E+00 -.270E+01 -.138E+01 -.298E-03 -.238E-03 0.399E-03
0.279E+02 -.146E+02 -.260E+02 -.305E+02 0.161E+02 0.265E+02 0.260E+01 -.156E+01 -.451E+00 0.228E-05 0.141E-03 -.880E-04
-.123E+02 0.353E+01 -.447E+02 0.140E+02 -.326E+01 0.473E+02 -.169E+01 -.276E+00 -.249E+01 -.178E-04 0.243E-03 0.358E-04
0.827E+01 0.445E+02 -.132E+02 -.896E+01 -.475E+02 0.129E+02 0.676E+00 0.296E+01 0.376E+00 -.347E-03 0.422E-03 0.262E-03
0.329E+02 0.687E+02 0.421E+02 -.357E+02 -.746E+02 -.452E+02 0.280E+01 0.595E+01 0.309E+01 -.177E-03 0.198E-02 0.673E-03
0.499E+02 -.483E+02 0.144E+01 -.549E+02 0.535E+02 -.452E+00 0.500E+01 -.517E+01 -.984E+00 0.126E-02 -.139E-02 -.299E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.452E+01 0.161E+02 -.426E-13 0.142E-13 0.100E-12 -.308E+02 0.450E+01 -.161E+02 0.210E-01 0.173E-01 -.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82070 5.85590 6.26014 0.016537 -0.001488 -0.004443
11.65535 5.61386 6.57057 -0.013382 -0.001583 0.009953
9.39322 5.09652 4.97558 0.002939 0.012538 -0.003343
4.84633 7.23836 6.50837 0.018382 -0.013570 0.000062
2.09537 5.98538 5.97050 -0.000475 0.003562 0.000932
4.48264 4.23086 6.33355 0.004164 0.001015 0.001670
11.08662 5.39005 4.93354 -0.011481 0.000678 0.000219
13.19813 6.33785 6.93585 -0.004553 0.004594 -0.001335
10.69811 4.98008 7.89356 -0.005453 -0.004296 -0.002550
5.93349 7.48453 5.27278 0.027687 -0.005040 -0.003678
3.95469 8.42045 6.69043 0.013613 -0.000886 -0.004748
5.73301 7.00649 7.67995 0.008792 -0.004177 -0.003660
1.72990 7.43171 5.95253 0.003523 -0.002698 -0.005702
1.34196 5.28461 7.04945 -0.000880 -0.000628 -0.003512
1.72258 5.36483 4.66267 0.004269 -0.000878 -0.004738
5.40490 3.95276 5.19127 0.002579 0.002963 -0.004330
3.33349 3.27867 6.26382 0.008155 -0.000934 0.004402
5.23312 4.02669 7.60785 0.007965 0.000906 -0.001890
5.57873 7.72135 4.40048 0.007442 -0.000326 0.002172
11.48197 6.60825 4.16091 -0.000346 -0.000542 0.010188
11.68701 4.18052 4.29180 -0.009793 -0.003134 0.003478
13.94200 6.53937 5.65165 -0.008359 -0.006639 0.004320
13.99888 5.44399 7.82211 -0.006894 0.009714 0.009222
13.06321 7.66406 7.61487 -0.006479 0.002309 -0.007150
9.43346 5.74128 8.11404 -0.011144 -0.004455 -0.007285
11.55009 5.13020 9.11601 -0.019102 -0.002453 0.013189
10.37228 3.53447 7.70981 -0.008953 -0.000934 0.002388
9.00149 4.26937 4.53651 -0.009842 0.006285 -0.006247
8.69379 5.82319 5.10646 -0.008910 0.010099 0.002414
-----------------------------------------------------------------------------------
total drift: -0.003052 -0.002611 0.011853
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5130863611 eV
energy without entropy= -134.5287871057 energy(sigma->0) = -134.51831994
d Force = 0.1363900E-02[ 0.130E-02, 0.143E-02] d Energy = 0.1386589E-02-0.227E-04
d Force =-0.1860676E+00[-0.188E+00,-0.184E+00] d Ewald =-0.1860682E+00 0.601E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.236E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.5427
eigenvalue spectrum of G is 24.8790 24.8790 9.8178 5.1316 5.1316 1.9527 2.9121 2.4267 0.6420 0.6420
0.9609 0.9609 0.6249 1.0898 1.0898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2197158E-03 (-0.1499993E-02)
number of electron 64.0000017 magnetization
augmentation part 0.4908743 magnetization
free energy = -0.134513304359E+03 energy without entropy= -0.134529018470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2324530E-04 (-0.2980057E-04)
number of electron 64.0000017 magnetization
augmentation part 0.4909661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0034
1.0034
free energy = -0.134513327604E+03 energy without entropy= -0.134529021124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1431981E-05 (-0.5425269E-06)
number of electron 64.0000017 magnetization
augmentation part 0.4909661 magnetization
free energy = -0.134513326172E+03 energy without entropy= -0.134529024036E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3357 2 -71.9500 3 -72.2245 4 -93.2316 5 -92.9064
6 -93.0057 7 -92.7688 8 -92.6950 9 -92.6252 10 -80.0816
11 -40.1012 12 -40.0500 13 -40.1521 14 -40.0077 15 -40.0204
16 -40.1250 17 -40.2588 18 -40.1518 19 -44.4205 20 -39.6803
21 -39.7074 22 -39.9854 23 -39.8306 24 -39.8154 25 -39.7423
26 -39.7922 27 -39.7842 28 -42.9259 29 -42.8334
E-fermi : -5.0953 XC(G=0): -1.8738 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4481 2.00000
2 -20.3995 2.00000
3 -20.0968 2.00000
4 -19.6203 2.00000
5 -13.4896 2.00000
6 -12.9849 2.00000
7 -12.7986 2.00000
8 -12.6809 2.00000
9 -12.1416 2.00000
10 -11.4072 2.00000
11 -11.2287 2.00000
12 -10.7082 2.00000
13 -9.3895 2.00000
14 -9.2673 2.00000
15 -9.0499 2.00000
16 -8.8966 2.00000
17 -8.6676 2.00000
18 -8.4416 2.00000
19 -8.1480 2.00000
20 -8.0408 2.00000
21 -7.7965 2.00000
22 -7.6335 2.00000
23 -7.4083 2.00000
24 -7.3193 2.00000
25 -7.2708 2.00000
26 -7.2151 2.00000
27 -7.1549 2.00000
28 -6.9616 2.00000
29 -6.8033 2.00000
30 -5.7799 2.00001
31 -5.5041 2.01383
32 -5.2578 1.98653
33 -0.5694 -0.00000
34 -0.2966 -0.00000
35 -0.0533 -0.00000
36 0.0512 -0.00000
37 0.1414 -0.00000
38 0.4384 0.00000
39 0.5106 0.00000
40 0.6528 0.00000
41 0.7154 0.00000
42 0.8083 0.00000
43 0.8659 0.00000
44 0.9301 0.00000
45 1.0574 0.00000
46 1.1440 0.00000
47 1.2000 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4480 2.00000
2 -20.3994 2.00000
3 -20.0968 2.00000
4 -19.6203 2.00000
5 -13.4896 2.00000
6 -12.9849 2.00000
7 -12.7986 2.00000
8 -12.6809 2.00000
9 -12.1415 2.00000
10 -11.4069 2.00000
11 -11.2285 2.00000
12 -10.7081 2.00000
13 -9.3894 2.00000
14 -9.2671 2.00000
15 -9.0499 2.00000
16 -8.8965 2.00000
17 -8.6675 2.00000
18 -8.4415 2.00000
19 -8.1479 2.00000
20 -8.0408 2.00000
21 -7.7966 2.00000
22 -7.6335 2.00000
23 -7.4081 2.00000
24 -7.3192 2.00000
25 -7.2707 2.00000
26 -7.2150 2.00000
27 -7.1547 2.00000
28 -6.9615 2.00000
29 -6.8033 2.00000
30 -5.7798 2.00001
31 -5.5038 2.01390
32 -5.2577 1.98614
33 -0.5738 -0.00000
34 -0.2154 -0.00000
35 -0.0486 -0.00000
36 0.0833 -0.00000
37 0.1295 -0.00000
38 0.4519 0.00000
39 0.4882 0.00000
40 0.6589 0.00000
41 0.7389 0.00000
42 0.8116 0.00000
43 0.8887 0.00000
44 0.9412 0.00000
45 0.9704 0.00000
46 1.0227 0.00000
47 1.1138 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4480 2.00000
2 -20.3994 2.00000
3 -20.0968 2.00000
4 -19.6203 2.00000
5 -13.4895 2.00000
6 -12.9849 2.00000
7 -12.7985 2.00000
8 -12.6808 2.00000
9 -12.1415 2.00000
10 -11.4071 2.00000
11 -11.2286 2.00000
12 -10.7081 2.00000
13 -9.3895 2.00000
14 -9.2672 2.00000
15 -9.0498 2.00000
16 -8.8965 2.00000
17 -8.6675 2.00000
18 -8.4415 2.00000
19 -8.1479 2.00000
20 -8.0407 2.00000
21 -7.7964 2.00000
22 -7.6335 2.00000
23 -7.4082 2.00000
24 -7.3193 2.00000
25 -7.2709 2.00000
26 -7.2151 2.00000
27 -7.1548 2.00000
28 -6.9616 2.00000
29 -6.8032 2.00000
30 -5.7795 2.00001
31 -5.5036 2.01395
32 -5.2576 1.98602
33 -0.5771 -0.00000
34 -0.2769 -0.00000
35 -0.0025 -0.00000
36 0.0986 -0.00000
37 0.1667 -0.00000
38 0.3618 0.00000
39 0.5426 0.00000
40 0.6003 0.00000
41 0.6887 0.00000
42 0.7537 0.00000
43 0.8806 0.00000
44 0.9886 0.00000
45 1.0339 0.00000
46 1.1467 0.00000
47 1.1663 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4479 2.00000
2 -20.3994 2.00000
3 -20.0968 2.00000
4 -19.6203 2.00000
5 -13.4895 2.00000
6 -12.9849 2.00000
7 -12.7984 2.00000
8 -12.6809 2.00000
9 -12.1415 2.00000
10 -11.4068 2.00000
11 -11.2285 2.00000
12 -10.7079 2.00000
13 -9.3893 2.00000
14 -9.2670 2.00000
15 -9.0498 2.00000
16 -8.8964 2.00000
17 -8.6674 2.00000
18 -8.4415 2.00000
19 -8.1477 2.00000
20 -8.0407 2.00000
21 -7.7966 2.00000
22 -7.6335 2.00000
23 -7.4080 2.00000
24 -7.3192 2.00000
25 -7.2707 2.00000
26 -7.2151 2.00000
27 -7.1547 2.00000
28 -6.9616 2.00000
29 -6.8032 2.00000
30 -5.7795 2.00001
31 -5.5035 2.01398
32 -5.2575 1.98560
33 -0.5804 -0.00000
34 -0.2094 -0.00000
35 -0.0053 -0.00000
36 0.1088 -0.00000
37 0.2221 -0.00000
38 0.4084 0.00000
39 0.5063 0.00000
40 0.6165 0.00000
41 0.6709 0.00000
42 0.8238 0.00000
43 0.8560 0.00000
44 0.9438 0.00000
45 1.0099 0.00000
46 1.0253 0.00000
47 1.0782 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002
-0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.835 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.517 -3.440 -0.020 0.005 0.009 0.004 -0.003 -0.003
-3.440 1.651 0.029 0.000 -0.004 -0.004 0.002 0.002
-0.020 0.029 2.362 0.013 0.023 -0.433 -0.008 -0.006
0.005 0.000 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.009 -0.004 0.023 0.055 2.351 -0.006 -0.034 -0.429
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.003 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.429 0.002 0.010 0.086
------------------------ 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 2139.27223 -223.53913 -231.73306 224.36715 -64.06418 16.21409
Hartree 2486.18366 487.63983 450.50748 127.21697 -51.88915 5.84249
E(xc) -230.18233 -230.90445 -230.79241 0.21102 -0.00441 0.12644
Local -5265.70443 -919.33382 -871.15361 -347.80883 117.75419 -16.29944
n-local 108.57019 106.83810 104.66740 1.32644 0.73686 0.25472
augment -20.33043 -20.06876 -20.96401 0.06353 0.16433 -0.28122
Kinetic 773.84366 790.55071 790.75145 -5.18818 -2.73742 -5.91362
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8781726 -3.3482440 -3.2474715 0.1880941 -0.0397748 -0.0565522
in kB -2.1348809 -2.4835559 -2.4088080 0.1395185 -0.0295029 -0.0419475
external PRESSURE = -2.3424149 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
-----------------------------------------------------------------------------------------------
0.362E+02 0.218E+02 -.157E+02 -.361E+02 -.203E+02 0.159E+02 -.893E-01 -.142E+01 -.196E+00 -.561E-02 0.607E-02 -.552E-02
-.336E+02 -.111E+02 -.257E+02 0.325E+02 0.121E+02 0.245E+02 0.100E+01 -.940E+00 0.122E+01 0.883E-02 0.566E-02 -.495E-02
0.587E+02 0.366E+02 0.587E+02 -.520E+02 -.379E+02 -.508E+02 -.673E+01 0.130E+01 -.783E+01 0.505E-02 -.472E-02 -.141E-01
0.113E+02 -.918E+02 -.994E+02 -.119E+02 0.929E+02 0.102E+03 0.575E+00 -.111E+01 -.223E+01 -.351E-02 0.615E-03 0.143E-02
0.100E+03 -.644E+01 0.232E+02 -.103E+03 0.677E+01 -.233E+02 0.236E+01 -.329E+00 0.148E+00 -.213E-03 0.119E-03 0.522E-03
-.250E+02 0.135E+03 -.132E+02 0.255E+02 -.137E+03 0.134E+02 -.518E+00 0.206E+01 -.215E+00 -.326E-02 0.799E-03 -.143E-03
-.558E+02 0.251E+01 0.120E+03 0.557E+02 -.291E+01 -.122E+03 0.128E-01 0.398E+00 0.207E+01 0.368E-02 0.786E-03 -.258E-02
-.875E+02 -.598E+02 -.371E+02 0.894E+02 0.601E+02 0.375E+02 -.187E+01 -.375E+00 -.444E+00 0.121E-02 -.925E-03 -.172E-02
0.438E+02 0.499E+02 -.122E+03 -.443E+02 -.506E+02 0.125E+03 0.494E+00 0.661E+00 -.238E+01 0.404E-02 0.129E-02 0.117E-02
-.111E+03 -.965E+02 0.789E+02 0.147E+03 0.915E+02 -.659E+02 -.353E+02 0.499E+01 -.131E+02 -.926E-02 0.131E-01 0.161E-01
0.199E+02 -.456E+02 -.143E+02 -.217E+02 0.481E+02 0.147E+02 0.185E+01 -.248E+01 -.398E+00 -.112E-02 -.652E-04 0.456E-03
-.205E+02 -.703E+01 -.455E+02 0.224E+02 0.655E+01 0.480E+02 -.189E+01 0.476E+00 -.250E+01 -.146E-02 0.511E-03 0.600E-03
0.186E+02 -.381E+02 0.405E+01 -.194E+02 0.411E+02 -.409E+01 0.786E+00 -.299E+01 0.360E-01 -.491E-03 -.164E-03 0.262E-03
0.190E+02 0.179E+02 -.265E+02 -.206E+02 -.194E+02 0.288E+02 0.158E+01 0.146E+01 -.224E+01 0.198E-03 0.873E-04 -.457E-04
0.164E+02 0.149E+02 0.383E+02 -.172E+02 -.162E+02 -.410E+02 0.788E+00 0.126E+01 0.267E+01 -.771E-03 0.573E-04 0.466E-03
-.171E+02 0.266E+02 0.283E+02 0.190E+02 -.271E+02 -.306E+02 -.188E+01 0.573E+00 0.234E+01 -.959E-03 -.845E-05 -.411E-04
0.210E+02 0.408E+02 -.257E-03 -.234E+02 -.428E+02 -.130E+00 0.234E+01 0.200E+01 0.136E+00 -.120E-02 0.481E-03 -.199E-03
-.155E+02 0.225E+02 -.359E+02 0.171E+02 -.230E+02 0.386E+02 -.155E+01 0.428E+00 -.264E+01 -.147E-02 0.965E-04 0.420E-03
0.239E+02 -.356E+02 0.963E+02 -.267E+02 0.377E+02 -.104E+03 0.278E+01 -.203E+01 0.751E+01 -.118E-02 0.924E-03 -.266E-03
-.119E+02 -.332E+02 0.360E+02 0.127E+02 0.357E+02 -.376E+02 -.800E+00 -.248E+01 0.161E+01 0.519E-03 -.218E-03 -.531E-03
-.204E+02 0.359E+02 0.309E+02 0.216E+02 -.383E+02 -.322E+02 -.125E+01 0.247E+01 0.132E+01 0.124E-02 0.568E-03 -.575E-03
-.197E+02 -.136E+02 0.276E+02 0.212E+02 0.140E+02 -.302E+02 -.150E+01 -.431E+00 0.258E+01 0.165E-03 0.397E-03 -.596E-03
-.226E+02 0.173E+02 -.289E+02 0.242E+02 -.191E+02 0.307E+02 -.166E+01 0.184E+01 -.183E+01 0.463E-03 -.816E-03 -.132E-02
-.436E+01 -.407E+02 -.214E+02 0.408E+01 0.434E+02 0.228E+02 0.270E+00 -.270E+01 -.138E+01 0.964E-03 -.330E-03 0.209E-03
0.279E+02 -.146E+02 -.260E+02 -.305E+02 0.161E+02 0.265E+02 0.260E+01 -.156E+01 -.450E+00 0.892E-03 0.111E-02 0.928E-03
-.123E+02 0.353E+01 -.447E+02 0.140E+02 -.325E+01 0.473E+02 -.169E+01 -.276E+00 -.249E+01 0.154E-02 0.218E-03 -.482E-03
0.826E+01 0.445E+02 -.132E+02 -.895E+01 -.475E+02 0.129E+02 0.675E+00 0.296E+01 0.376E+00 0.100E-02 -.142E-03 0.273E-03
0.329E+02 0.686E+02 0.422E+02 -.357E+02 -.745E+02 -.453E+02 0.279E+01 0.594E+01 0.310E+01 0.923E-03 -.451E-03 -.118E-02
0.499E+02 -.483E+02 0.148E+01 -.549E+02 0.534E+02 -.500E+00 0.500E+01 -.517E+01 -.979E+00 0.139E-03 0.152E-03 -.132E-02
-----------------------------------------------------------------------------------------------
0.308E+02 -.456E+01 0.162E+02 -.426E-13 -.711E-14 -.134E-12 -.308E+02 0.453E+01 -.161E+02 0.373E-03 0.252E-01 -.127E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82100 5.85561 6.26050 0.024218 -0.001114 -0.004821
11.65501 5.61360 6.57087 -0.011239 0.000660 0.010417
9.39289 5.09691 4.97621 -0.012433 0.016977 -0.004143
4.84699 7.23805 6.50828 0.017241 -0.014551 -0.005614
2.09575 5.98530 5.97034 -0.002573 0.001437 0.003024
4.48329 4.23062 6.33355 0.006503 0.004482 0.002042
11.08631 5.39017 4.93386 -0.011730 0.000120 -0.001571
13.19771 6.33805 6.93612 -0.005428 -0.000072 0.001769
10.69752 4.97985 7.89344 -0.008715 -0.001977 0.003155
5.93382 7.48406 5.27218 0.025638 -0.002837 -0.014100
3.95565 8.42029 6.69014 0.012821 0.000233 -0.004239
5.73398 7.00630 7.67954 0.010009 -0.005053 -0.002786
1.73047 7.43166 5.95235 0.003494 -0.002521 -0.006008
1.34169 5.28466 7.04914 0.000583 0.000101 -0.005206
1.72327 5.36487 4.66243 0.003946 -0.001403 -0.005681
5.40541 3.95281 5.19098 0.001776 0.003104 -0.003100
3.33437 3.27844 6.26402 0.006194 -0.003545 0.004513
5.23420 4.02672 7.60768 0.007755 0.000567 -0.002596
5.57891 7.72155 4.39995 0.011710 -0.003791 0.014360
11.48186 6.60830 4.16129 -0.000060 -0.000032 0.010135
11.68604 4.18038 4.29205 -0.009140 -0.003327 0.003227
13.94196 6.53877 5.65228 -0.007327 -0.005747 0.001148
13.99845 5.44496 7.82330 -0.008320 0.009880 0.008762
13.06240 7.66437 7.61443 -0.007363 0.005199 -0.006125
9.43257 5.74075 8.11347 -0.010798 -0.004627 -0.007412
11.54882 5.13017 9.11659 -0.020678 -0.002886 0.010308
10.37181 3.53432 7.70969 -0.009377 -0.002624 0.002256
9.00112 4.27024 4.53589 -0.007267 0.011327 -0.003143
8.69327 5.82384 5.10649 0.000560 0.002022 0.001430
-----------------------------------------------------------------------------------
total drift: 0.002829 -0.001091 0.009251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5133261722 eV
energy without entropy= -134.5290240360 energy(sigma->0) = -134.51855879
d Force = 0.2378968E-03[ 0.235E-03, 0.241E-03] d Energy = 0.2398111E-03-0.191E-05
d Force =-0.4195812E-01[-0.418E-01,-0.421E-01] d Ewald =-0.4195809E-01-0.300E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.276E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.7502
eigenvalue spectrum of G is 25.2905 25.2905 10.0272 6.4829 6.4829 1.7508 1.7508 2.3757 2.3757 1.3995
1.3995 0.6779 0.6779 0.1691 0.1019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4516523E-03 (-0.6467247E-02)
number of electron 64.0000017 magnetization
augmentation part 0.4908014 magnetization
free energy = -0.134513779256E+03 energy without entropy= -0.134529496186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.9128501E-04 (-0.1232226E-03)
number of electron 64.0000017 magnetization
augmentation part 0.4909700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0070
1.0070
free energy = -0.134513870541E+03 energy without entropy= -0.134529563530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.1211319E-04 (-0.2356361E-05)
number of electron 64.0000017 magnetization
augmentation part 0.4910137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
1.0187 2.3942
free energy = -0.134513858428E+03 energy without entropy= -0.134529573786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) : 0.2102438E-05 (-0.3963399E-05)
number of electron 64.0000017 magnetization
augmentation part 0.4910137 magnetization
free energy = -0.134513856326E+03 energy without entropy= -0.134529620866E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3364 2 -71.9508 3 -72.2222 4 -93.2320 5 -92.9074
6 -93.0054 7 -92.7694 8 -92.6954 9 -92.6244 10 -80.0781
11 -40.1030 12 -40.0499 13 -40.1527 14 -40.0091 15 -40.0206
16 -40.1238 17 -40.2594 18 -40.1512 19 -44.4200 20 -39.6817
21 -39.7086 22 -39.9871 23 -39.8308 24 -39.8144 25 -39.7405
26 -39.7921 27 -39.7822 28 -42.9259 29 -42.8307
E-fermi : -5.0957 XC(G=0): -1.8750 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4464 2.00000
2 -20.3987 2.00000
3 -20.0965 2.00000
4 -19.6204 2.00000
5 -13.4891 2.00000
6 -12.9850 2.00000
7 -12.7985 2.00000
8 -12.6807 2.00000
9 -12.1413 2.00000
10 -11.4064 2.00000
11 -11.2275 2.00000
12 -10.7081 2.00000
13 -9.3887 2.00000
14 -9.2672 2.00000
15 -9.0496 2.00000
16 -8.8970 2.00000
17 -8.6669 2.00000
18 -8.4413 2.00000
19 -8.1475 2.00000
20 -8.0408 2.00000
21 -7.7960 2.00000
22 -7.6332 2.00000
23 -7.4083 2.00000
24 -7.3190 2.00000
25 -7.2709 2.00000
26 -7.2153 2.00000
27 -7.1551 2.00000
28 -6.9613 2.00000
29 -6.8028 2.00000
30 -5.7802 2.00001
31 -5.5033 2.01410
32 -5.2581 1.98626
33 -0.5692 -0.00000
34 -0.2970 -0.00000
35 -0.0536 -0.00000
36 0.0507 -0.00000
37 0.1414 -0.00000
38 0.4383 0.00000
39 0.5099 0.00000
40 0.6526 0.00000
41 0.7151 0.00000
42 0.8082 0.00000
43 0.8658 0.00000
44 0.9300 0.00000
45 1.0567 0.00000
46 1.1429 0.00000
47 1.1998 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4463 2.00000
2 -20.3986 2.00000
3 -20.0965 2.00000
4 -19.6204 2.00000
5 -13.4890 2.00000
6 -12.9850 2.00000
7 -12.7985 2.00000
8 -12.6807 2.00000
9 -12.1411 2.00000
10 -11.4061 2.00000
11 -11.2273 2.00000
12 -10.7080 2.00000
13 -9.3886 2.00000
14 -9.2670 2.00000
15 -9.0495 2.00000
16 -8.8970 2.00000
17 -8.6668 2.00000
18 -8.4412 2.00000
19 -8.1474 2.00000
20 -8.0408 2.00000
21 -7.7961 2.00000
22 -7.6333 2.00000
23 -7.4081 2.00000
24 -7.3189 2.00000
25 -7.2708 2.00000
26 -7.2152 2.00000
27 -7.1548 2.00000
28 -6.9611 2.00000
29 -6.8028 2.00000
30 -5.7800 2.00001
31 -5.5030 2.01417
32 -5.2580 1.98587
33 -0.5736 -0.00000
34 -0.2154 -0.00000
35 -0.0488 -0.00000
36 0.0832 -0.00000
37 0.1290 -0.00000
38 0.4508 0.00000
39 0.4882 0.00000
40 0.6587 0.00000
41 0.7389 0.00000
42 0.8112 0.00000
43 0.8883 0.00000
44 0.9405 0.00000
45 0.9692 0.00000
46 1.0221 0.00000
47 1.1127 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4464 2.00000
2 -20.3986 2.00000
3 -20.0965 2.00000
4 -19.6204 2.00000
5 -13.4890 2.00000
6 -12.9850 2.00000
7 -12.7985 2.00000
8 -12.6806 2.00000
9 -12.1412 2.00000
10 -11.4062 2.00000
11 -11.2274 2.00000
12 -10.7080 2.00000
13 -9.3886 2.00000
14 -9.2671 2.00000
15 -9.0495 2.00000
16 -8.8969 2.00000
17 -8.6668 2.00000
18 -8.4413 2.00000
19 -8.1474 2.00000
20 -8.0407 2.00000
21 -7.7959 2.00000
22 -7.6332 2.00000
23 -7.4082 2.00000
24 -7.3190 2.00000
25 -7.2709 2.00000
26 -7.2154 2.00000
27 -7.1550 2.00000
28 -6.9613 2.00000
29 -6.8027 2.00000
30 -5.7797 2.00001
31 -5.5028 2.01422
32 -5.2579 1.98575
33 -0.5769 -0.00000
34 -0.2774 -0.00000
35 -0.0028 -0.00000
36 0.0981 -0.00000
37 0.1665 -0.00000
38 0.3627 0.00000
39 0.5421 0.00000
40 0.5995 0.00000
41 0.6882 0.00000
42 0.7531 0.00000
43 0.8801 0.00000
44 0.9883 0.00000
45 1.0338 0.00000
46 1.1459 0.00000
47 1.1660 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4463 2.00000
2 -20.3986 2.00000
3 -20.0965 2.00000
4 -19.6204 2.00000
5 -13.4889 2.00000
6 -12.9849 2.00000
7 -12.7984 2.00000
8 -12.6806 2.00000
9 -12.1411 2.00000
10 -11.4060 2.00000
11 -11.2273 2.00000
12 -10.7078 2.00000
13 -9.3885 2.00000
14 -9.2669 2.00000
15 -9.0495 2.00000
16 -8.8968 2.00000
17 -8.6667 2.00000
18 -8.4412 2.00000
19 -8.1472 2.00000
20 -8.0407 2.00000
21 -7.7961 2.00000
22 -7.6332 2.00000
23 -7.4080 2.00000
24 -7.3189 2.00000
25 -7.2708 2.00000
26 -7.2154 2.00000
27 -7.1549 2.00000
28 -6.9613 2.00000
29 -6.8027 2.00000
30 -5.7798 2.00001
31 -5.5027 2.01425
32 -5.2577 1.98532
33 -0.5803 -0.00000
34 -0.2096 -0.00000
35 -0.0056 -0.00000
36 0.1087 -0.00000
37 0.2218 -0.00000
38 0.4095 0.00000
39 0.5048 0.00000
40 0.6162 0.00000
41 0.6706 0.00000
42 0.8241 0.00000
43 0.8556 0.00000
44 0.9423 0.00000
45 1.0093 0.00000
46 1.0247 0.00000
47 1.0778 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002
-0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.836 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.953
total augmentation occupancy for first ion, spin component: 1
7.516 -3.439 -0.020 0.006 0.008 0.004 -0.003 -0.003
-3.439 1.651 0.029 -0.001 -0.004 -0.004 0.002 0.002
-0.020 0.029 2.362 0.012 0.023 -0.433 -0.008 -0.006
0.006 -0.001 0.012 2.058 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.023 0.055 2.351 -0.006 -0.034 -0.429
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.003 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.429 0.002 0.010 0.086
------------------------ 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 2139.06774 -223.55616 -231.41364 224.01387 -64.17358 16.37578
Hartree 2486.03542 487.67895 450.68947 126.95671 -51.99441 5.93718
E(xc) -230.18282 -230.90410 -230.79180 0.21077 -0.00435 0.12687
Local -5265.36932 -919.37220 -871.62742 -347.21130 117.97606 -16.54044
n-local 108.56375 106.83072 104.67134 1.32903 0.74004 0.25004
augment -20.33122 -20.06921 -20.96515 0.06396 0.16409 -0.28149
Kinetic 773.82888 790.56233 790.71245 -5.17764 -2.75182 -5.93332
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9182705 -3.3603732 -3.2554618 0.1853907 -0.0439727 -0.0653695
in kB -2.1646235 -2.4925527 -2.4147348 0.1375133 -0.0326167 -0.0484878
external PRESSURE = -2.3573037 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
-----------------------------------------------------------------------------------------------
0.363E+02 0.218E+02 -.157E+02 -.362E+02 -.203E+02 0.159E+02 -.945E-01 -.141E+01 -.199E+00 0.901E-02 -.185E-02 -.195E-02
-.337E+02 -.111E+02 -.257E+02 0.326E+02 0.121E+02 0.245E+02 0.101E+01 -.938E+00 0.121E+01 -.743E-02 0.290E-02 0.337E-02
0.586E+02 0.366E+02 0.586E+02 -.519E+02 -.379E+02 -.507E+02 -.671E+01 0.132E+01 -.788E+01 -.699E-02 0.720E-02 0.282E-02
0.114E+02 -.918E+02 -.994E+02 -.119E+02 0.929E+02 0.102E+03 0.569E+00 -.111E+01 -.223E+01 0.325E-02 -.104E-02 -.155E-02
0.101E+03 -.644E+01 0.232E+02 -.103E+03 0.677E+01 -.233E+02 0.237E+01 -.333E+00 0.151E+00 -.373E-03 0.110E-03 -.130E-02
-.249E+02 0.135E+03 -.132E+02 0.255E+02 -.137E+03 0.134E+02 -.515E+00 0.207E+01 -.217E+00 0.181E-02 0.113E-02 -.404E-03
-.558E+02 0.252E+01 0.120E+03 0.558E+02 -.292E+01 -.122E+03 0.735E-02 0.398E+00 0.207E+01 -.112E-02 0.189E-02 0.312E-03
-.876E+02 -.598E+02 -.371E+02 0.895E+02 0.601E+02 0.375E+02 -.187E+01 -.380E+00 -.446E+00 -.662E-03 0.142E-02 0.116E-02
0.438E+02 0.500E+02 -.122E+03 -.443E+02 -.506E+02 0.125E+03 0.494E+00 0.662E+00 -.238E+01 -.847E-03 0.138E-02 -.828E-03
-.111E+03 -.965E+02 0.789E+02 0.146E+03 0.915E+02 -.659E+02 -.353E+02 0.500E+01 -.130E+02 0.117E-01 -.338E-02 -.424E-02
0.199E+02 -.456E+02 -.143E+02 -.217E+02 0.481E+02 0.147E+02 0.185E+01 -.248E+01 -.398E+00 0.361E-03 0.579E-04 -.123E-03
-.205E+02 -.704E+01 -.455E+02 0.224E+02 0.656E+01 0.480E+02 -.189E+01 0.475E+00 -.250E+01 0.420E-03 -.176E-03 -.304E-03
0.186E+02 -.381E+02 0.404E+01 -.194E+02 0.411E+02 -.409E+01 0.785E+00 -.299E+01 0.359E-01 -.256E-04 0.279E-04 -.277E-03
0.190E+02 0.179E+02 -.265E+02 -.206E+02 -.194E+02 0.287E+02 0.158E+01 0.146E+01 -.224E+01 0.197E-04 -.376E-04 -.144E-04
0.164E+02 0.149E+02 0.383E+02 -.172E+02 -.162E+02 -.410E+02 0.787E+00 0.126E+01 0.268E+01 0.136E-03 0.818E-04 -.200E-03
-.171E+02 0.266E+02 0.283E+02 0.190E+02 -.271E+02 -.306E+02 -.188E+01 0.574E+00 0.234E+01 0.218E-03 0.307E-03 0.824E-04
0.210E+02 0.408E+02 -.174E-01 -.234E+02 -.428E+02 -.112E+00 0.234E+01 0.200E+01 0.134E+00 0.241E-03 -.726E-04 -.936E-04
-.155E+02 0.225E+02 -.359E+02 0.171E+02 -.230E+02 0.386E+02 -.155E+01 0.427E+00 -.264E+01 0.282E-03 0.222E-03 -.181E-03
0.240E+02 -.357E+02 0.963E+02 -.267E+02 0.377E+02 -.104E+03 0.278E+01 -.203E+01 0.751E+01 0.140E-02 -.653E-03 0.133E-02
-.119E+02 -.332E+02 0.360E+02 0.127E+02 0.357E+02 -.376E+02 -.801E+00 -.248E+01 0.161E+01 -.328E-03 0.343E-03 -.526E-04
-.204E+02 0.359E+02 0.308E+02 0.216E+02 -.384E+02 -.322E+02 -.125E+01 0.247E+01 0.132E+01 0.811E-04 0.763E-05 -.251E-03
-.198E+02 -.135E+02 0.276E+02 0.212E+02 0.139E+02 -.302E+02 -.150E+01 -.428E+00 0.258E+01 -.922E-04 0.343E-03 -.370E-04
-.226E+02 0.172E+02 -.289E+02 0.242E+02 -.191E+02 0.308E+02 -.166E+01 0.184E+01 -.183E+01 -.177E-03 0.237E-03 0.227E-03
-.436E+01 -.407E+02 -.214E+02 0.408E+01 0.434E+02 0.228E+02 0.271E+00 -.270E+01 -.138E+01 -.266E-03 -.779E-04 0.132E-03
0.279E+02 -.146E+02 -.260E+02 -.305E+02 0.161E+02 0.265E+02 0.261E+01 -.156E+01 -.449E+00 -.139E-03 0.129E-03 -.200E-03
-.123E+02 0.352E+01 -.448E+02 0.140E+02 -.325E+01 0.473E+02 -.169E+01 -.277E+00 -.249E+01 -.101E-03 0.226E-03 0.236E-06
0.824E+01 0.446E+02 -.132E+02 -.892E+01 -.475E+02 0.129E+02 0.674E+00 0.296E+01 0.377E+00 -.276E-03 0.260E-03 0.787E-04
0.329E+02 0.685E+02 0.423E+02 -.357E+02 -.745E+02 -.454E+02 0.279E+01 0.594E+01 0.311E+01 -.659E-03 0.748E-03 0.134E-03
0.498E+02 -.483E+02 0.149E+01 -.548E+02 0.535E+02 -.510E+00 0.500E+01 -.517E+01 -.979E+00 0.993E-04 -.831E-04 0.342E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.456E+01 0.162E+02 -.782E-13 -.135E-12 -.291E-13 -.308E+02 0.455E+01 -.162E+02 0.953E-02 0.116E-01 -.234E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82234 5.85527 6.26041 0.020076 0.001747 -0.004170
11.65378 5.61365 6.57135 -0.005808 0.001124 0.006720
9.39164 5.09770 4.97663 -0.005012 0.011809 -0.007508
4.84858 7.23771 6.50785 0.015464 -0.015258 -0.006451
2.09705 5.98517 5.96994 0.001919 0.000427 0.002083
4.48477 4.23032 6.33346 0.010546 0.007157 0.001075
11.08526 5.39039 4.93420 -0.021098 -0.001853 -0.001532
13.19632 6.33832 6.93704 -0.005589 -0.001799 0.003017
10.69594 4.97959 7.89344 -0.012397 -0.002976 0.005691
5.93506 7.48373 5.27143 0.019424 -0.002504 -0.005725
3.95734 8.41997 6.68985 0.012279 0.000727 -0.003594
5.73590 7.00602 7.67890 0.009578 -0.005279 -0.003167
1.73206 7.43162 5.95201 0.003718 -0.002647 -0.005891
1.34240 5.28456 7.04839 0.001217 -0.000049 -0.004903
1.72492 5.36501 4.66179 0.004098 -0.001591 -0.005393
5.40646 3.95222 5.19057 0.001471 0.003364 -0.002493
3.33581 3.27815 6.26450 0.006079 -0.003962 0.004625
5.23614 4.02676 7.60733 0.008095 0.000242 -0.002174
5.57999 7.72149 4.39938 0.010616 -0.002994 0.011634
11.48151 6.60818 4.16152 0.001259 0.000427 0.009932
11.68427 4.18012 4.29258 -0.008002 -0.002955 0.003012
13.94201 6.53725 5.65385 -0.006737 -0.005437 -0.000672
13.99620 5.44638 7.82628 -0.008228 0.009588 0.007603
13.06051 7.66546 7.61357 -0.006641 0.005874 -0.006115
9.43048 5.73971 8.11292 -0.010240 -0.003886 -0.007182
11.54655 5.13029 9.11706 -0.020130 -0.002984 0.009561
10.37100 3.53387 7.70945 -0.008440 -0.002261 0.002538
8.99992 4.27190 4.53461 -0.006620 0.011820 -0.002618
8.69231 5.82485 5.10674 -0.000902 0.004132 0.002099
-----------------------------------------------------------------------------------
total drift: -0.009034 0.001822 0.007921
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5138563259 eV
energy without entropy= -134.5296208664 energy(sigma->0) = -134.51911117
d Force = 0.5210941E-03[ 0.505E-03, 0.537E-03] d Energy = 0.5301536E-03-0.906E-05
d Force =-0.9790813E-01[-0.981E-01,-0.978E-01] d Ewald =-0.9790797E-01-0.156E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.238E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.3851
eigenvalue spectrum of G is 30.0494 30.0494 10.3250 7.5095 7.5095 2.2381 2.2381 0.8516 0.8516 1.3795
1.3795 0.1309 0.0501 0.6071 0.6071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1585327E-02 (-0.3854684E-01)
number of electron 64.0000016 magnetization
augmentation part 0.4913738 magnetization
free energy = -0.134512273102E+03 energy without entropy= -0.134527943156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.5765521E-03 (-0.7524107E-03)
number of electron 64.0000015 magnetization
augmentation part 0.4910567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9459
0.9459
free energy = -0.134512849654E+03 energy without entropy= -0.134528592905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.6932171E-04 (-0.1456813E-04)
number of electron 64.0000015 magnetization
augmentation part 0.4909553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6549
1.0264 2.2833
free energy = -0.134512780332E+03 energy without entropy= -0.134528500165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) : 0.2320467E-04 (-0.2304950E-04)
number of electron 64.0000015 magnetization
augmentation part 0.4912305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
2.2516 1.0340 0.8218
free energy = -0.134512757127E+03 energy without entropy= -0.134528366416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2175705E-05 (-0.5460550E-05)
number of electron 64.0000015 magnetization
augmentation part 0.4912305 magnetization
free energy = -0.134512759303E+03 energy without entropy= -0.134528370615E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3353 2 -71.9485 3 -72.2263 4 -93.2311 5 -92.9067
6 -93.0061 7 -92.7677 8 -92.6935 9 -92.6254 10 -80.0832
11 -40.1018 12 -40.0499 13 -40.1517 14 -40.0079 15 -40.0212
16 -40.1267 17 -40.2568 18 -40.1536 19 -44.4193 20 -39.6805
21 -39.7062 22 -39.9859 23 -39.8319 24 -39.8155 25 -39.7430
26 -39.7933 27 -39.7838 28 -42.9306 29 -42.8329
E-fermi : -5.0940 XC(G=0): -1.8791 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4482 2.00000
2 -20.4007 2.00000
3 -20.0970 2.00000
4 -19.6197 2.00000
5 -13.4903 2.00000
6 -12.9858 2.00000
7 -12.7984 2.00000
8 -12.6815 2.00000
9 -12.1418 2.00000
10 -11.4090 2.00000
11 -11.2312 2.00000
12 -10.7081 2.00000
13 -9.3915 2.00000
14 -9.2683 2.00000
15 -9.0505 2.00000
16 -8.8959 2.00000
17 -8.6679 2.00000
18 -8.4415 2.00000
19 -8.1482 2.00000
20 -8.0407 2.00000
21 -7.7955 2.00000
22 -7.6350 2.00000
23 -7.4087 2.00000
24 -7.3188 2.00000
25 -7.2705 2.00000
26 -7.2148 2.00000
27 -7.1537 2.00000
28 -6.9629 2.00000
29 -6.8031 2.00000
30 -5.7802 2.00001
31 -5.5044 2.01348
32 -5.2568 1.98689
33 -0.5687 -0.00000
34 -0.2955 -0.00000
35 -0.0528 -0.00000
36 0.0467 -0.00000
37 0.1402 -0.00000
38 0.4373 0.00000
39 0.5096 0.00000
40 0.6543 0.00000
41 0.7166 0.00000
42 0.8074 0.00000
43 0.8639 0.00000
44 0.9379 0.00000
45 1.0553 0.00000
46 1.1411 0.00000
47 1.2012 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4481 2.00000
2 -20.4007 2.00000
3 -20.0970 2.00000
4 -19.6197 2.00000
5 -13.4902 2.00000
6 -12.9858 2.00000
7 -12.7984 2.00000
8 -12.6814 2.00000
9 -12.1417 2.00000
10 -11.4087 2.00000
11 -11.2310 2.00000
12 -10.7079 2.00000
13 -9.3914 2.00000
14 -9.2681 2.00000
15 -9.0505 2.00000
16 -8.8958 2.00000
17 -8.6677 2.00000
18 -8.4414 2.00000
19 -8.1481 2.00000
20 -8.0406 2.00000
21 -7.7955 2.00000
22 -7.6351 2.00000
23 -7.4085 2.00000
24 -7.3187 2.00000
25 -7.2704 2.00000
26 -7.2147 2.00000
27 -7.1535 2.00000
28 -6.9627 2.00000
29 -6.8031 2.00000
30 -5.7801 2.00001
31 -5.5041 2.01355
32 -5.2566 1.98649
33 -0.5731 -0.00000
34 -0.2141 -0.00000
35 -0.0471 -0.00000
36 0.0828 -0.00000
37 0.1261 -0.00000
38 0.4514 0.00000
39 0.4882 0.00000
40 0.6593 0.00000
41 0.7400 0.00000
42 0.8032 0.00000
43 0.8881 0.00000
44 0.9363 0.00000
45 0.9687 0.00000
46 1.0217 0.00000
47 1.1149 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4481 2.00000
2 -20.4007 2.00000
3 -20.0970 2.00000
4 -19.6197 2.00000
5 -13.4902 2.00000
6 -12.9858 2.00000
7 -12.7984 2.00000
8 -12.6814 2.00000
9 -12.1417 2.00000
10 -11.4088 2.00000
11 -11.2311 2.00000
12 -10.7080 2.00000
13 -9.3914 2.00000
14 -9.2682 2.00000
15 -9.0505 2.00000
16 -8.8957 2.00000
17 -8.6677 2.00000
18 -8.4414 2.00000
19 -8.1481 2.00000
20 -8.0406 2.00000
21 -7.7954 2.00000
22 -7.6350 2.00000
23 -7.4086 2.00000
24 -7.3188 2.00000
25 -7.2705 2.00000
26 -7.2148 2.00000
27 -7.1537 2.00000
28 -6.9629 2.00000
29 -6.8030 2.00000
30 -5.7798 2.00001
31 -5.5039 2.01360
32 -5.2565 1.98637
33 -0.5762 -0.00000
34 -0.2768 -0.00000
35 -0.0019 -0.00000
36 0.0959 -0.00000
37 0.1646 -0.00000
38 0.3695 0.00000
39 0.5377 0.00000
40 0.5981 0.00000
41 0.6878 0.00000
42 0.7528 0.00000
43 0.8782 0.00000
44 0.9819 0.00000
45 1.0346 0.00000
46 1.1452 0.00000
47 1.1689 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4480 2.00000
2 -20.4007 2.00000
3 -20.0969 2.00000
4 -19.6196 2.00000
5 -13.4901 2.00000
6 -12.9857 2.00000
7 -12.7983 2.00000
8 -12.6814 2.00000
9 -12.1417 2.00000
10 -11.4086 2.00000
11 -11.2310 2.00000
12 -10.7078 2.00000
13 -9.3913 2.00000
14 -9.2680 2.00000
15 -9.0504 2.00000
16 -8.8957 2.00000
17 -8.6677 2.00000
18 -8.4414 2.00000
19 -8.1479 2.00000
20 -8.0405 2.00000
21 -7.7955 2.00000
22 -7.6350 2.00000
23 -7.4084 2.00000
24 -7.3186 2.00000
25 -7.2704 2.00000
26 -7.2148 2.00000
27 -7.1535 2.00000
28 -6.9628 2.00000
29 -6.8030 2.00000
30 -5.7798 2.00001
31 -5.5037 2.01363
32 -5.2564 1.98595
33 -0.5797 -0.00000
34 -0.2088 -0.00000
35 -0.0048 -0.00000
36 0.1074 -0.00000
37 0.2207 -0.00000
38 0.4156 0.00000
39 0.5037 0.00000
40 0.6122 0.00000
41 0.6699 0.00000
42 0.8330 0.00000
43 0.8522 0.00000
44 0.9365 0.00000
45 1.0088 0.00000
46 1.0232 0.00000
47 1.0756 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856
0.001 0.001 -9.857 -0.003 -0.001 -12.954 -0.005 -0.002
-0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.835 -0.021
-0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952
total augmentation occupancy for first ion, spin component: 1
7.516 -3.439 -0.020 0.005 0.012 0.004 -0.003 -0.004
-3.439 1.651 0.029 -0.000 -0.007 -0.004 0.002 0.003
-0.020 0.029 2.362 0.013 0.023 -0.433 -0.008 -0.006
0.005 -0.000 0.013 2.059 0.055 -0.008 -0.244 -0.034
0.012 -0.007 0.023 0.055 2.351 -0.006 -0.034 -0.429
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.003 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.004 0.003 -0.006 -0.034 -0.429 0.002 0.010 0.086
------------------------ 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 2139.84199 -223.81752 -232.11804 224.63146 -64.24379 16.04302
Hartree 2486.54726 487.31539 450.40139 127.44292 -51.90554 5.72138
E(xc) -230.18529 -230.90738 -230.79770 0.21103 -0.00518 0.12547
Local -5266.60695 -918.67249 -870.72973 -348.28551 117.89924 -16.04736
n-local 108.57769 106.82640 104.66178 1.32476 0.72839 0.26848
augment -20.32835 -20.06786 -20.95997 0.06337 0.16690 -0.28067
Kinetic 773.85328 790.54245 790.84977 -5.19981 -2.67568 -5.88722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8310955 -3.3117172 -3.2231912 0.1882199 -0.0356632 -0.0569159
in kB -2.0999616 -2.4564621 -2.3907981 0.1396119 -0.0264532 -0.0422173
external PRESSURE = -2.3157406 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
-----------------------------------------------------------------------------------------------
0.362E+02 0.218E+02 -.157E+02 -.361E+02 -.204E+02 0.159E+02 -.730E-01 -.141E+01 -.202E+00 -.120E-01 0.181E-02 0.353E-02
-.335E+02 -.110E+02 -.257E+02 0.324E+02 0.119E+02 0.245E+02 0.993E+00 -.921E+00 0.123E+01 0.113E-01 -.459E-02 -.403E-02
0.588E+02 0.364E+02 0.589E+02 -.520E+02 -.376E+02 -.512E+02 -.674E+01 0.122E+01 -.770E+01 0.916E-02 -.656E-02 -.618E-02
0.113E+02 -.918E+02 -.994E+02 -.118E+02 0.929E+02 0.102E+03 0.576E+00 -.111E+01 -.222E+01 -.516E-02 -.188E-03 0.331E-02
0.100E+03 -.641E+01 0.232E+02 -.103E+03 0.674E+01 -.234E+02 0.237E+01 -.325E+00 0.148E+00 0.142E-02 -.412E-03 0.162E-02
-.251E+02 0.135E+03 -.132E+02 0.256E+02 -.137E+03 0.134E+02 -.531E+00 0.206E+01 -.219E+00 -.184E-02 -.276E-03 0.614E-03
-.557E+02 0.245E+01 0.120E+03 0.557E+02 -.285E+01 -.122E+03 0.270E-01 0.397E+00 0.208E+01 0.136E-02 -.176E-02 -.224E-03
-.874E+02 -.598E+02 -.370E+02 0.893E+02 0.601E+02 0.375E+02 -.188E+01 -.374E+00 -.443E+00 0.800E-03 -.192E-02 -.130E-02
0.438E+02 0.499E+02 -.122E+03 -.443E+02 -.505E+02 0.125E+03 0.516E+00 0.663E+00 -.238E+01 0.445E-03 -.154E-02 0.108E-02
-.111E+03 -.964E+02 0.789E+02 0.147E+03 0.913E+02 -.658E+02 -.352E+02 0.502E+01 -.131E+02 -.183E-01 0.265E-02 0.354E-02
0.199E+02 -.457E+02 -.143E+02 -.217E+02 0.481E+02 0.147E+02 0.185E+01 -.248E+01 -.396E+00 -.108E-03 -.163E-03 0.103E-03
-.205E+02 -.702E+01 -.455E+02 0.224E+02 0.654E+01 0.480E+02 -.189E+01 0.476E+00 -.250E+01 -.252E-03 0.652E-04 0.398E-03
0.185E+02 -.382E+02 0.407E+01 -.193E+02 0.411E+02 -.411E+01 0.786E+00 -.299E+01 0.373E-01 0.934E-04 -.191E-03 0.277E-03
0.190E+02 0.179E+02 -.265E+02 -.205E+02 -.194E+02 0.288E+02 0.158E+01 0.145E+01 -.224E+01 0.723E-04 0.794E-04 -.118E-03
0.164E+02 0.149E+02 0.383E+02 -.171E+02 -.162E+02 -.410E+02 0.788E+00 0.127E+01 0.267E+01 -.775E-04 -.382E-04 0.234E-03
-.171E+02 0.265E+02 0.283E+02 0.190E+02 -.271E+02 -.306E+02 -.188E+01 0.571E+00 0.234E+01 -.171E-04 -.361E-03 -.108E-03
0.210E+02 0.408E+02 0.194E-01 -.233E+02 -.428E+02 -.151E+00 0.234E+01 0.200E+01 0.137E+00 -.519E-04 0.156E-03 0.155E-03
-.155E+02 0.225E+02 -.359E+02 0.171E+02 -.230E+02 0.386E+02 -.155E+01 0.428E+00 -.264E+01 -.560E-04 -.165E-03 0.213E-03
0.239E+02 -.357E+02 0.963E+02 -.266E+02 0.377E+02 -.104E+03 0.277E+01 -.204E+01 0.751E+01 -.218E-02 0.112E-02 -.342E-02
-.119E+02 -.333E+02 0.360E+02 0.127E+02 0.357E+02 -.375E+02 -.800E+00 -.249E+01 0.160E+01 0.147E-03 -.355E-03 -.948E-05
-.204E+02 0.359E+02 0.309E+02 0.216E+02 -.383E+02 -.322E+02 -.125E+01 0.247E+01 0.132E+01 -.250E-03 0.105E-04 0.344E-03
-.197E+02 -.137E+02 0.276E+02 0.212E+02 0.141E+02 -.302E+02 -.149E+01 -.437E+00 0.259E+01 0.160E-03 -.584E-03 0.377E-03
-.226E+02 0.173E+02 -.289E+02 0.242E+02 -.192E+02 0.307E+02 -.166E+01 0.184E+01 -.183E+01 0.799E-05 -.285E-04 -.110E-03
-.435E+01 -.407E+02 -.215E+02 0.407E+01 0.434E+02 0.229E+02 0.269E+00 -.270E+01 -.139E+01 0.213E-03 0.853E-04 -.236E-03
0.279E+02 -.146E+02 -.260E+02 -.306E+02 0.162E+02 0.264E+02 0.260E+01 -.156E+01 -.449E+00 -.224E-03 -.226E-03 0.223E-03
-.123E+02 0.353E+01 -.447E+02 0.140E+02 -.326E+01 0.472E+02 -.169E+01 -.275E+00 -.249E+01 -.128E-03 -.243E-03 0.118E-03
0.831E+01 0.445E+02 -.132E+02 -.899E+01 -.475E+02 0.129E+02 0.678E+00 0.296E+01 0.377E+00 0.549E-04 -.286E-03 -.722E-04
0.329E+02 0.688E+02 0.419E+02 -.357E+02 -.747E+02 -.450E+02 0.280E+01 0.597E+01 0.307E+01 0.144E-03 -.122E-02 -.560E-03
0.499E+02 -.482E+02 0.145E+01 -.549E+02 0.534E+02 -.471E+00 0.500E+01 -.516E+01 -.982E+00 -.882E-03 0.997E-03 0.719E-04
-----------------------------------------------------------------------------------------------
0.308E+02 -.451E+01 0.160E+02 -.711E-13 -.853E-13 0.127E-13 -.307E+02 0.452E+01 -.160E+02 -.161E-01 -.141E-01 -.151E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81867 5.85574 6.26107 0.027491 -0.001152 -0.006038
11.65710 5.61275 6.57075 -0.015495 0.000330 0.017229
9.39478 5.09697 4.97463 -0.024427 0.032050 0.002488
4.84487 7.23787 6.50892 0.018211 -0.012788 -0.006565
2.09347 5.98516 5.97052 -0.001197 0.005733 0.003704
4.48215 4.23117 6.33373 -0.007071 0.001130 -0.002975
11.08766 5.39022 4.93378 -0.000764 -0.001192 -0.001867
13.19982 6.33746 6.93517 -0.009335 0.003048 0.001345
10.69928 4.97983 7.89375 -0.001706 -0.002695 -0.000331
5.93170 7.48393 5.27296 0.030592 -0.003287 -0.016421
3.95453 8.42080 6.69008 0.009236 0.000958 -0.001918
5.73191 7.00597 7.68019 0.008501 -0.005544 -0.003441
1.72804 7.43160 5.95192 0.004406 -0.004075 -0.005753
1.33899 5.28512 7.04940 0.002413 -0.000567 -0.005524
1.72106 5.36449 4.66271 0.004382 -0.001818 -0.005533
5.40431 3.95430 5.19121 0.003792 0.002674 -0.004380
3.33330 3.27844 6.26350 0.010111 -0.001413 0.004996
5.23248 4.02733 7.60797 0.009640 -0.000051 -0.000248
5.57737 7.72226 4.40072 0.012488 -0.004944 0.017932
11.48291 6.60904 4.16228 -0.000300 -0.000150 0.008934
11.68779 4.18063 4.29178 -0.009471 -0.001715 0.002504
13.94162 6.54075 5.65049 -0.005527 -0.005301 -0.000991
14.00296 5.44423 7.81943 -0.007948 0.004735 0.012345
13.06490 7.66245 7.61585 -0.008686 0.007328 -0.005241
9.43490 5.74140 8.11324 -0.014142 -0.001897 -0.006510
11.55009 5.12942 9.11741 -0.019785 -0.002440 0.008016
10.37229 3.53468 7.70986 -0.009107 -0.004073 0.002414
9.00334 4.26853 4.53822 -0.012846 0.000778 -0.008968
8.69421 5.82308 5.10551 0.006541 -0.003661 0.000796
-----------------------------------------------------------------------------------
total drift: 0.010379 0.000692 0.006579
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5127593029 eV
energy without entropy= -134.5283706148 energy(sigma->0) = -134.51796307
d Force =-0.1092639E-02[-0.117E-02,-0.102E-02] d Energy =-0.1097023E-02 0.438E-05
d Force = 0.1915086E+00[ 0.191E+00, 0.192E+00] d Ewald = 0.1915082E+00 0.341E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.377E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.5411
eigenvalue spectrum of G is 28.6096 28.6096 9.4442 7.4971 7.5530 7.5530 2.0074 2.0074 1.2829 1.2829
0.5824 0.5824 0.6298 0.2376 0.2376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9951338E-03 (-0.6803702E-01)
number of electron 64.0000015 magnetization
augmentation part 0.4907353 magnetization
free energy = -0.134513752261E+03 energy without entropy= -0.134529246989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9253913E-03 (-0.1275333E-02)
number of electron 64.0000015 magnetization
augmentation part 0.4913833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
1.0020
free energy = -0.134514677652E+03 energy without entropy= -0.134530080517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) : 0.1471561E-03 (-0.2532184E-04)
number of electron 64.0000015 magnetization
augmentation part 0.4914458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
1.0186 2.3463
free energy = -0.134514530496E+03 energy without entropy= -0.134530001948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.3742000E-04 (-0.4147132E-04)
number of electron 64.0000015 magnetization
augmentation part 0.4910249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
2.2734 0.9988 0.8625
free energy = -0.134514493076E+03 energy without entropy= -0.134530123618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9360438E-06 (-0.8288271E-05)
number of electron 64.0000015 magnetization
augmentation part 0.4910249 magnetization
free energy = -0.134514494012E+03 energy without entropy= -0.134530098929E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3374 2 -71.9511 3 -72.2233 4 -93.2303 5 -92.9076
6 -93.0067 7 -92.7689 8 -92.6941 9 -92.6251 10 -80.0767
11 -40.1010 12 -40.0507 13 -40.1512 14 -40.0095 15 -40.0197
16 -40.1269 17 -40.2583 18 -40.1531 19 -44.4185 20 -39.6813
21 -39.7064 22 -39.9864 23 -39.8297 24 -39.8128 25 -39.7414
26 -39.7950 27 -39.7816 28 -42.9343 29 -42.8323
E-fermi : -5.0940 XC(G=0): -1.8736 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4459 2.00000
2 -20.4008 2.00000
3 -20.0966 2.00000
4 -19.6200 2.00000
5 -13.4897 2.00000
6 -12.9857 2.00000
7 -12.7983 2.00000
8 -12.6813 2.00000
9 -12.1413 2.00000
10 -11.4106 2.00000
11 -11.2314 2.00000
12 -10.7073 2.00000
13 -9.3915 2.00000
14 -9.2677 2.00000
15 -9.0501 2.00000
16 -8.8966 2.00000
17 -8.6664 2.00000
18 -8.4401 2.00000
19 -8.1475 2.00000
20 -8.0404 2.00000
21 -7.7942 2.00000
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42 0.8092 0.00000
43 0.8661 0.00000
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45 1.0573 0.00000
46 1.1405 0.00000
47 1.2012 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4458 2.00000
2 -20.4008 2.00000
3 -20.0966 2.00000
4 -19.6200 2.00000
5 -13.4897 2.00000
6 -12.9857 2.00000
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8 -12.6812 2.00000
9 -12.1412 2.00000
10 -11.4103 2.00000
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19 -8.1474 2.00000
20 -8.0403 2.00000
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23 -7.4085 2.00000
24 -7.3180 2.00000
25 -7.2704 2.00000
26 -7.2154 2.00000
27 -7.1549 2.00000
28 -6.9628 2.00000
29 -6.8010 2.00000
30 -5.7811 2.00001
31 -5.5042 2.01352
32 -5.2566 1.98651
33 -0.5731 -0.00000
34 -0.2154 -0.00000
35 -0.0484 -0.00000
36 0.0828 -0.00000
37 0.1301 -0.00000
38 0.4510 0.00000
39 0.4881 0.00000
40 0.6595 0.00000
41 0.7406 0.00000
42 0.8125 0.00000
43 0.8886 0.00000
44 0.9414 0.00000
45 0.9690 0.00000
46 1.0210 0.00000
47 1.1146 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4459 2.00000
2 -20.4008 2.00000
3 -20.0966 2.00000
4 -19.6200 2.00000
5 -13.4896 2.00000
6 -12.9857 2.00000
7 -12.7982 2.00000
8 -12.6812 2.00000
9 -12.1412 2.00000
10 -11.4105 2.00000
11 -11.2312 2.00000
12 -10.7072 2.00000
13 -9.3914 2.00000
14 -9.2676 2.00000
15 -9.0500 2.00000
16 -8.8964 2.00000
17 -8.6663 2.00000
18 -8.4401 2.00000
19 -8.1475 2.00000
20 -8.0403 2.00000
21 -7.7941 2.00000
22 -7.6340 2.00000
23 -7.4086 2.00000
24 -7.3181 2.00000
25 -7.2705 2.00000
26 -7.2156 2.00000
27 -7.1551 2.00000
28 -6.9630 2.00000
29 -6.8009 2.00000
30 -5.7809 2.00001
31 -5.5040 2.01358
32 -5.2566 1.98639
33 -0.5763 -0.00000
34 -0.2784 -0.00000
35 -0.0028 -0.00000
36 0.0985 -0.00000
37 0.1678 -0.00000
38 0.3648 0.00000
39 0.5430 0.00000
40 0.5995 0.00000
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42 0.7531 0.00000
43 0.8802 0.00000
44 0.9904 0.00000
45 1.0345 0.00000
46 1.1443 0.00000
47 1.1671 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4457 2.00000
2 -20.4008 2.00000
3 -20.0966 2.00000
4 -19.6199 2.00000
5 -13.4895 2.00000
6 -12.9857 2.00000
7 -12.7981 2.00000
8 -12.6812 2.00000
9 -12.1412 2.00000
10 -11.4102 2.00000
11 -11.2311 2.00000
12 -10.7070 2.00000
13 -9.3913 2.00000
14 -9.2675 2.00000
15 -9.0500 2.00000
16 -8.8964 2.00000
17 -8.6662 2.00000
18 -8.4401 2.00000
19 -8.1473 2.00000
20 -8.0402 2.00000
21 -7.7943 2.00000
22 -7.6340 2.00000
23 -7.4084 2.00000
24 -7.3179 2.00000
25 -7.2704 2.00000
26 -7.2156 2.00000
27 -7.1549 2.00000
28 -6.9629 2.00000
29 -6.8010 2.00000
30 -5.7809 2.00001
31 -5.5039 2.01360
32 -5.2564 1.98597
33 -0.5798 -0.00000
34 -0.2097 -0.00000
35 -0.0056 -0.00000
36 0.1083 -0.00000
37 0.2222 -0.00000
38 0.4115 0.00000
39 0.5040 0.00000
40 0.6176 0.00000
41 0.6714 0.00000
42 0.8261 0.00000
43 0.8559 0.00000
44 0.9436 0.00000
45 1.0089 0.00000
46 1.0242 0.00000
47 1.0797 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.857
0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002
-0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.836 -0.021
-0.000 -0.000 -0.001 -0.014 -9.857 -0.002 -0.021 -12.953
total augmentation occupancy for first ion, spin component: 1
7.516 -3.439 -0.019 0.006 0.006 0.004 -0.003 -0.003
-3.439 1.651 0.028 -0.001 -0.002 -0.003 0.002 0.002
-0.019 0.028 2.361 0.012 0.023 -0.433 -0.008 -0.006
0.006 -0.001 0.012 2.059 0.055 -0.008 -0.244 -0.034
0.006 -0.002 0.023 0.055 2.351 -0.006 -0.034 -0.429
0.004 -0.003 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.003 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.429 0.002 0.010 0.086
------------------------ 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 2138.91949 -223.72447 -231.10790 223.70793 -64.57886 16.66099
Hartree 2485.69337 487.47150 451.15122 126.63830 -52.23676 6.11517
E(xc) -230.18737 -230.90619 -230.79580 0.21024 -0.00466 0.12685
Local -5264.85935 -918.97012 -872.46004 -346.56161 118.60237 -17.04404
n-local 108.57961 106.81121 104.66261 1.34016 0.73620 0.25907
augment -20.33269 -20.07076 -20.96386 0.06239 0.16562 -0.28070
Kinetic 773.79047 790.56159 790.76217 -5.20695 -2.71884 -5.92599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9271885 -3.3579427 -3.2823106 0.1904572 -0.0349284 -0.0886512
in kB -2.1712385 -2.4907498 -2.4346498 0.1412714 -0.0259081 -0.0657569
external PRESSURE = -2.3655460 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
-----------------------------------------------------------------------------------------------
0.365E+02 0.218E+02 -.158E+02 -.364E+02 -.204E+02 0.160E+02 -.672E-01 -.141E+01 -.208E+00 0.182E-01 -.320E-02 -.537E-02
-.337E+02 -.109E+02 -.258E+02 0.327E+02 0.118E+02 0.245E+02 0.984E+00 -.911E+00 0.123E+01 -.162E-01 0.345E-02 0.753E-02
0.585E+02 0.362E+02 0.591E+02 -.517E+02 -.374E+02 -.514E+02 -.673E+01 0.122E+01 -.765E+01 -.113E-01 0.146E-01 0.150E-03
0.114E+02 -.917E+02 -.995E+02 -.120E+02 0.928E+02 0.102E+03 0.558E+00 -.112E+01 -.220E+01 0.798E-02 -.903E-03 -.467E-02
0.101E+03 -.637E+01 0.233E+02 -.103E+03 0.671E+01 -.234E+02 0.237E+01 -.339E+00 0.156E+00 -.515E-03 0.120E-03 -.279E-02
-.249E+02 0.135E+03 -.132E+02 0.255E+02 -.137E+03 0.134E+02 -.521E+00 0.207E+01 -.216E+00 0.439E-02 0.827E-03 -.774E-03
-.560E+02 0.249E+01 0.120E+03 0.560E+02 -.290E+01 -.122E+03 0.360E-01 0.403E+00 0.209E+01 -.483E-02 0.197E-02 -.189E-04
-.876E+02 -.597E+02 -.371E+02 0.895E+02 0.601E+02 0.376E+02 -.188E+01 -.392E+00 -.448E+00 -.587E-03 0.270E-02 0.285E-02
0.438E+02 0.500E+02 -.122E+03 -.443E+02 -.506E+02 0.125E+03 0.515E+00 0.668E+00 -.238E+01 -.314E-02 0.103E-02 -.498E-03
-.111E+03 -.966E+02 0.790E+02 0.146E+03 0.916E+02 -.660E+02 -.352E+02 0.499E+01 -.130E+02 0.215E-01 -.460E-02 0.636E-03
0.199E+02 -.457E+02 -.143E+02 -.217E+02 0.481E+02 0.147E+02 0.185E+01 -.249E+01 -.397E+00 0.573E-03 0.603E-04 -.323E-03
-.205E+02 -.702E+01 -.455E+02 0.224E+02 0.654E+01 0.480E+02 -.190E+01 0.476E+00 -.250E+01 0.665E-03 -.291E-03 -.684E-03
0.186E+02 -.381E+02 0.407E+01 -.194E+02 0.411E+02 -.412E+01 0.785E+00 -.299E+01 0.373E-01 0.141E-04 0.143E-03 -.501E-03
0.191E+02 0.179E+02 -.265E+02 -.206E+02 -.193E+02 0.287E+02 0.159E+01 0.145E+01 -.224E+01 -.277E-04 -.246E-03 0.221E-03
0.164E+02 0.149E+02 0.383E+02 -.172E+02 -.162E+02 -.410E+02 0.786E+00 0.126E+01 0.268E+01 0.267E-03 0.783E-04 -.350E-03
-.171E+02 0.266E+02 0.283E+02 0.189E+02 -.271E+02 -.306E+02 -.188E+01 0.574E+00 0.234E+01 0.405E-03 0.446E-03 0.375E-03
0.210E+02 0.408E+02 -.532E-01 -.234E+02 -.428E+02 -.735E-01 0.234E+01 0.200E+01 0.132E+00 0.390E-03 -.159E-03 -.229E-03
-.155E+02 0.225E+02 -.359E+02 0.171E+02 -.229E+02 0.386E+02 -.155E+01 0.425E+00 -.264E+01 0.514E-03 0.209E-03 -.391E-03
0.239E+02 -.357E+02 0.963E+02 -.267E+02 0.378E+02 -.104E+03 0.277E+01 -.204E+01 0.751E+01 0.274E-02 -.151E-02 0.449E-02
-.120E+02 -.332E+02 0.359E+02 0.128E+02 0.357E+02 -.375E+02 -.806E+00 -.248E+01 0.160E+01 -.681E-03 0.445E-03 -.852E-05
-.204E+02 0.359E+02 0.308E+02 0.216E+02 -.384E+02 -.321E+02 -.125E+01 0.247E+01 0.132E+01 -.946E-05 -.706E-04 -.287E-03
-.198E+02 -.135E+02 0.276E+02 0.213E+02 0.139E+02 -.301E+02 -.150E+01 -.425E+00 0.258E+01 -.141E-03 0.745E-03 -.312E-03
-.226E+02 0.172E+02 -.290E+02 0.242E+02 -.190E+02 0.308E+02 -.166E+01 0.184E+01 -.184E+01 -.161E-03 0.969E-04 0.261E-03
-.436E+01 -.408E+02 -.214E+02 0.408E+01 0.435E+02 0.227E+02 0.271E+00 -.271E+01 -.137E+01 -.349E-03 -.228E-03 0.447E-03
0.279E+02 -.145E+02 -.260E+02 -.306E+02 0.161E+02 0.264E+02 0.261E+01 -.156E+01 -.445E+00 -.676E-04 0.106E-04 -.231E-03
-.123E+02 0.351E+01 -.448E+02 0.139E+02 -.324E+01 0.473E+02 -.169E+01 -.277E+00 -.250E+01 -.928E-04 0.218E-03 -.904E-04
0.823E+01 0.446E+02 -.132E+02 -.892E+01 -.475E+02 0.128E+02 0.673E+00 0.296E+01 0.378E+00 -.626E-03 0.451E-03 0.152E-03
0.329E+02 0.687E+02 0.421E+02 -.357E+02 -.747E+02 -.452E+02 0.280E+01 0.596E+01 0.309E+01 -.208E-03 0.217E-02 0.944E-03
0.498E+02 -.482E+02 0.133E+01 -.548E+02 0.534E+02 -.325E+00 0.500E+01 -.516E+01 -.998E+00 0.161E-02 -.169E-02 -.260E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.449E+01 0.159E+02 -.639E-13 0.000E+00 0.937E-13 -.307E+02 0.448E+01 -.159E+02 0.204E-01 0.168E-01 0.259E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82293 5.85485 6.26018 0.023635 -0.005161 -0.002840
11.65292 5.61282 6.57254 -0.012143 0.001722 0.008729
9.39110 5.10048 4.97310 -0.013831 0.029616 0.006545
4.84971 7.23668 6.50797 0.008647 -0.008416 -0.003756
2.09786 5.98451 5.96838 0.000996 0.005136 0.000938
4.48716 4.23037 6.33325 -0.005000 0.007778 0.006073
11.08427 5.39109 4.93474 0.002540 -0.004412 0.001680
13.19509 6.33826 6.93837 -0.004264 -0.002970 0.003094
10.69401 4.97885 7.89410 -0.007209 -0.003594 0.001190
5.93526 7.48376 5.27151 0.033217 -0.005511 -0.020944
3.95986 8.41980 6.68982 0.007841 0.000585 0.000495
5.73795 7.00446 7.67819 0.007806 -0.006900 -0.001958
1.73322 7.43107 5.94979 0.003708 -0.003102 -0.005405
1.34165 5.28446 7.04621 0.003449 -0.000213 -0.006124
1.72651 5.36463 4.65973 0.005223 -0.002037 -0.003224
5.40800 3.95228 5.18992 0.003828 0.003326 -0.004645
3.33835 3.27763 6.26547 0.009400 -0.003380 0.004450
5.23896 4.02813 7.60701 0.009491 -0.000209 -0.002316
5.58049 7.72228 4.39942 0.010280 -0.003984 0.015132
11.48260 6.60898 4.16348 0.001985 0.000541 0.009144
11.68270 4.17993 4.29387 -0.009197 0.000590 0.002350
13.94184 6.53559 5.65568 -0.007013 -0.005436 -0.002394
13.99521 5.44851 7.82951 -0.009658 0.006453 0.007463
13.05918 7.66606 7.61324 -0.008641 0.009204 -0.005940
9.42764 5.73781 8.11163 -0.011843 -0.001296 -0.007263
11.54210 5.12946 9.11941 -0.018406 -0.002371 0.007726
10.36953 3.53309 7.70920 -0.008018 -0.002862 0.002727
8.99930 4.27323 4.53515 -0.016228 -0.007373 -0.012222
8.69115 5.82653 5.10618 -0.000593 0.004277 0.001297
-----------------------------------------------------------------------------------
total drift: -0.006698 0.005621 0.010604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5144940121 eV
energy without entropy= -134.5300989294 energy(sigma->0) = -134.51969565
d Force = 0.1712129E-02[ 0.162E-02, 0.180E-02] d Energy = 0.1734709E-02-0.226E-04
d Force =-0.1806961E+00[-0.182E+00,-0.179E+00] d Ewald =-0.1806964E+00 0.290E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.323E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.8328
eigenvalue spectrum of G is 23.5958 23.5958 8.8991 8.8991 4.5124 5.1190 5.1190 1.8377 1.8377 1.3315
0.6213 0.6848 0.6848 0.3769 0.3769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6426175E-03 (-0.1826082E-01)
number of electron 64.0000015 magnetization
augmentation part 0.4907445 magnetization
free energy = -0.134515135694E+03 energy without entropy= -0.134530714681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2465029E-03 (-0.3397971E-03)
number of electron 64.0000015 magnetization
augmentation part 0.4911487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0317
1.0317
free energy = -0.134515382197E+03 energy without entropy= -0.134530874188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.3583568E-04 (-0.6582628E-05)
number of electron 64.0000015 magnetization
augmentation part 0.4911950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
1.0242 2.3847
free energy = -0.134515346361E+03 energy without entropy= -0.134530868315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.6950201E-05 (-0.1096653E-04)
number of electron 64.0000015 magnetization
augmentation part 0.4909804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
2.3017 0.9961 0.8382
free energy = -0.134515339411E+03 energy without entropy= -0.134530951593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6455602E-06 (-0.1952109E-05)
number of electron 64.0000015 magnetization
augmentation part 0.4909804 magnetization
free energy = -0.134515340056E+03 energy without entropy= -0.134530941643E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3381 2 -71.9509 3 -72.2246 4 -93.2313 5 -92.9082
6 -93.0070 7 -92.7684 8 -92.6950 9 -92.6250 10 -80.0788
11 -40.1021 12 -40.0507 13 -40.1517 14 -40.0095 15 -40.0200
16 -40.1265 17 -40.2578 18 -40.1537 19 -44.4191 20 -39.6800
21 -39.7061 22 -39.9849 23 -39.8303 24 -39.8125 25 -39.7417
26 -39.7942 27 -39.7810 28 -42.9304 29 -42.8309
E-fermi : -5.0946 XC(G=0): -1.8732 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4468 2.00000
2 -20.4005 2.00000
3 -20.0972 2.00000
4 -19.6192 2.00000
5 -13.4902 2.00000
6 -12.9863 2.00000
7 -12.7979 2.00000
8 -12.6804 2.00000
9 -12.1413 2.00000
10 -11.4096 2.00000
11 -11.2291 2.00000
12 -10.7081 2.00000
13 -9.3905 2.00000
14 -9.2678 2.00000
15 -9.0503 2.00000
16 -8.8966 2.00000
17 -8.6671 2.00000
18 -8.4395 2.00000
19 -8.1478 2.00000
20 -8.0400 2.00000
21 -7.7939 2.00000
22 -7.6334 2.00000
23 -7.4088 2.00000
24 -7.3183 2.00000
25 -7.2702 2.00000
26 -7.2152 2.00000
27 -7.1561 2.00000
28 -6.9627 2.00000
29 -6.8023 2.00000
30 -5.7822 2.00001
31 -5.5051 2.01344
32 -5.2573 1.98693
33 -0.5689 -0.00000
34 -0.2982 -0.00000
35 -0.0542 -0.00000
36 0.0530 -0.00000
37 0.1421 -0.00000
38 0.4377 0.00000
39 0.5105 0.00000
40 0.6524 0.00000
41 0.7149 0.00000
42 0.8097 0.00000
43 0.8661 0.00000
44 0.9298 0.00000
45 1.0571 0.00000
46 1.1413 0.00000
47 1.2008 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4466 2.00000
2 -20.4004 2.00000
3 -20.0972 2.00000
4 -19.6192 2.00000
5 -13.4902 2.00000
6 -12.9863 2.00000
7 -12.7978 2.00000
8 -12.6804 2.00000
9 -12.1412 2.00000
10 -11.4094 2.00000
11 -11.2290 2.00000
12 -10.7080 2.00000
13 -9.3904 2.00000
14 -9.2677 2.00000
15 -9.0503 2.00000
16 -8.8965 2.00000
17 -8.6670 2.00000
18 -8.4394 2.00000
19 -8.1477 2.00000
20 -8.0400 2.00000
21 -7.7940 2.00000
22 -7.6335 2.00000
23 -7.4086 2.00000
24 -7.3182 2.00000
25 -7.2702 2.00000
26 -7.2151 2.00000
27 -7.1559 2.00000
28 -6.9625 2.00000
29 -6.8023 2.00000
30 -5.7821 2.00001
31 -5.5048 2.01351
32 -5.2572 1.98652
33 -0.5735 -0.00000
34 -0.2159 -0.00000
35 -0.0495 -0.00000
36 0.0832 -0.00000
37 0.1305 -0.00000
38 0.4508 0.00000
39 0.4879 0.00000
40 0.6592 0.00000
41 0.7398 0.00000
42 0.8141 0.00000
43 0.8881 0.00000
44 0.9416 0.00000
45 0.9698 0.00000
46 1.0215 0.00000
47 1.1128 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4467 2.00000
2 -20.4004 2.00000
3 -20.0972 2.00000
4 -19.6192 2.00000
5 -13.4901 2.00000
6 -12.9863 2.00000
7 -12.7978 2.00000
8 -12.6804 2.00000
9 -12.1412 2.00000
10 -11.4095 2.00000
11 -11.2290 2.00000
12 -10.7080 2.00000
13 -9.3904 2.00000
14 -9.2678 2.00000
15 -9.0503 2.00000
16 -8.8965 2.00000
17 -8.6670 2.00000
18 -8.4394 2.00000
19 -8.1477 2.00000
20 -8.0399 2.00000
21 -7.7939 2.00000
22 -7.6334 2.00000
23 -7.4087 2.00000
24 -7.3183 2.00000
25 -7.2703 2.00000
26 -7.2152 2.00000
27 -7.1561 2.00000
28 -6.9626 2.00000
29 -6.8022 2.00000
30 -5.7818 2.00001
31 -5.5046 2.01356
32 -5.2571 1.98641
33 -0.5767 -0.00000
34 -0.2786 -0.00000
35 -0.0036 -0.00000
36 0.0991 -0.00000
37 0.1680 -0.00000
38 0.3630 0.00000
39 0.5431 0.00000
40 0.6001 0.00000
41 0.6883 0.00000
42 0.7525 0.00000
43 0.8794 0.00000
44 0.9914 0.00000
45 1.0346 0.00000
46 1.1448 0.00000
47 1.1659 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4466 2.00000
2 -20.4004 2.00000
3 -20.0972 2.00000
4 -19.6191 2.00000
5 -13.4901 2.00000
6 -12.9862 2.00000
7 -12.7977 2.00000
8 -12.6804 2.00000
9 -12.1412 2.00000
10 -11.4092 2.00000
11 -11.2289 2.00000
12 -10.7078 2.00000
13 -9.3903 2.00000
14 -9.2676 2.00000
15 -9.0502 2.00000
16 -8.8964 2.00000
17 -8.6669 2.00000
18 -8.4394 2.00000
19 -8.1475 2.00000
20 -8.0399 2.00000
21 -7.7940 2.00000
22 -7.6334 2.00000
23 -7.4086 2.00000
24 -7.3182 2.00000
25 -7.2702 2.00000
26 -7.2152 2.00000
27 -7.1559 2.00000
28 -6.9626 2.00000
29 -6.8022 2.00000
30 -5.7818 2.00001
31 -5.5045 2.01359
32 -5.2569 1.98599
33 -0.5802 -0.00000
34 -0.2102 -0.00000
35 -0.0063 -0.00000
36 0.1090 -0.00000
37 0.2222 -0.00000
38 0.4096 0.00000
39 0.5042 0.00000
40 0.6178 0.00000
41 0.6714 0.00000
42 0.8249 0.00000
43 0.8562 0.00000
44 0.9437 0.00000
45 1.0087 0.00000
46 1.0253 0.00000
47 1.0802 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.857
0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002
-0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.836 -0.021
-0.000 -0.000 -0.001 -0.014 -9.857 -0.002 -0.021 -12.953
total augmentation occupancy for first ion, spin component: 1
7.515 -3.439 -0.019 0.004 0.008 0.004 -0.003 -0.003
-3.439 1.651 0.028 0.001 -0.004 -0.003 0.002 0.002
-0.019 0.028 2.361 0.012 0.023 -0.433 -0.008 -0.006
0.004 0.001 0.012 2.058 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.023 0.055 2.351 -0.006 -0.034 -0.429
0.004 -0.003 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.003 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.429 0.002 0.010 0.086
------------------------ 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 2138.46555 -223.68846 -230.56728 223.09648 -64.79060 17.05125
Hartree 2485.38043 487.62317 451.47585 126.20542 -52.46753 6.29164
E(xc) -230.18310 -230.90127 -230.78894 0.20999 -0.00467 0.12753
Local -5264.10687 -919.19403 -873.26205 -345.54671 119.05982 -17.55848
n-local 108.59533 106.81602 104.66072 1.33807 0.74363 0.26415
augment -20.33185 -20.06885 -20.96342 0.06344 0.16503 -0.28229
Kinetic 773.77628 790.58838 790.69884 -5.17841 -2.74779 -5.97638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9349412 -3.3557415 -3.2769863 0.1882784 -0.0421083 -0.0825712
in kB -2.1769890 -2.4891171 -2.4307005 0.1396553 -0.0312338 -0.0612471
external PRESSURE = -2.3656022 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
-----------------------------------------------------------------------------------------------
0.366E+02 0.219E+02 -.160E+02 -.366E+02 -.204E+02 0.162E+02 -.599E-01 -.141E+01 -.235E+00 0.940E-02 -.221E-02 -.787E-04
-.339E+02 -.109E+02 -.258E+02 0.329E+02 0.118E+02 0.246E+02 0.970E+00 -.907E+00 0.123E+01 -.757E-02 0.188E-02 0.252E-02
0.584E+02 0.362E+02 0.589E+02 -.517E+02 -.375E+02 -.512E+02 -.671E+01 0.128E+01 -.776E+01 -.601E-02 0.702E-02 0.496E-02
0.114E+02 -.917E+02 -.995E+02 -.120E+02 0.928E+02 0.102E+03 0.558E+00 -.113E+01 -.221E+01 0.409E-02 -.258E-03 -.244E-02
0.101E+03 -.636E+01 0.233E+02 -.103E+03 0.670E+01 -.234E+02 0.237E+01 -.344E+00 0.163E+00 -.646E-03 0.239E-03 -.127E-02
-.249E+02 0.135E+03 -.132E+02 0.254E+02 -.137E+03 0.134E+02 -.527E+00 0.207E+01 -.218E+00 0.217E-02 0.522E-03 -.226E-03
-.561E+02 0.250E+01 0.120E+03 0.561E+02 -.291E+01 -.122E+03 0.394E-01 0.412E+00 0.209E+01 -.193E-02 0.138E-02 -.446E-04
-.877E+02 -.597E+02 -.372E+02 0.896E+02 0.601E+02 0.376E+02 -.188E+01 -.397E+00 -.457E+00 -.199E-03 0.145E-02 0.129E-02
0.437E+02 0.500E+02 -.122E+03 -.442E+02 -.507E+02 0.125E+03 0.521E+00 0.670E+00 -.238E+01 -.142E-02 0.855E-03 -.280E-03
-.111E+03 -.966E+02 0.792E+02 0.146E+03 0.916E+02 -.662E+02 -.352E+02 0.501E+01 -.130E+02 0.112E-01 -.250E-02 -.719E-02
0.199E+02 -.457E+02 -.143E+02 -.217E+02 0.481E+02 0.147E+02 0.185E+01 -.249E+01 -.399E+00 0.247E-03 0.113E-03 -.138E-03
-.205E+02 -.703E+01 -.455E+02 0.224E+02 0.655E+01 0.480E+02 -.190E+01 0.476E+00 -.250E+01 0.324E-03 -.156E-03 -.234E-03
0.186E+02 -.381E+02 0.407E+01 -.194E+02 0.411E+02 -.411E+01 0.784E+00 -.299E+01 0.370E-01 0.444E-05 0.735E-04 -.231E-03
0.191E+02 0.179E+02 -.264E+02 -.207E+02 -.193E+02 0.286E+02 0.159E+01 0.145E+01 -.223E+01 0.147E-04 -.534E-04 0.873E-04
0.164E+02 0.149E+02 0.383E+02 -.172E+02 -.162E+02 -.410E+02 0.784E+00 0.126E+01 0.268E+01 0.119E-03 0.746E-04 -.169E-03
-.170E+02 0.266E+02 0.283E+02 0.189E+02 -.272E+02 -.306E+02 -.188E+01 0.575E+00 0.235E+01 0.164E-03 0.249E-03 0.162E-03
0.210E+02 0.408E+02 -.804E-01 -.234E+02 -.428E+02 -.443E-01 0.234E+01 0.200E+01 0.130E+00 0.220E-03 -.730E-04 -.961E-04
-.155E+02 0.225E+02 -.359E+02 0.171E+02 -.229E+02 0.386E+02 -.155E+01 0.424E+00 -.264E+01 0.206E-03 0.169E-03 -.176E-03
0.240E+02 -.358E+02 0.962E+02 -.268E+02 0.378E+02 -.104E+03 0.278E+01 -.204E+01 0.751E+01 0.172E-02 -.907E-03 0.253E-02
-.120E+02 -.332E+02 0.359E+02 0.128E+02 0.357E+02 -.375E+02 -.808E+00 -.248E+01 0.160E+01 -.326E-03 0.257E-03 -.172E-04
-.204E+02 0.359E+02 0.308E+02 0.216E+02 -.384E+02 -.321E+02 -.124E+01 0.247E+01 0.132E+01 0.440E-04 0.560E-04 -.202E-03
-.198E+02 -.134E+02 0.275E+02 0.213E+02 0.138E+02 -.301E+02 -.151E+01 -.417E+00 0.258E+01 -.536E-04 0.381E-03 -.174E-03
-.226E+02 0.171E+02 -.291E+02 0.243E+02 -.189E+02 0.309E+02 -.165E+01 0.183E+01 -.185E+01 -.991E-05 0.586E-04 0.162E-03
-.435E+01 -.408E+02 -.213E+02 0.407E+01 0.435E+02 0.226E+02 0.274E+00 -.271E+01 -.137E+01 -.179E-03 -.740E-04 0.242E-03
0.279E+02 -.145E+02 -.260E+02 -.305E+02 0.160E+02 0.264E+02 0.261E+01 -.155E+01 -.442E+00 -.840E-04 0.107E-03 -.892E-04
-.123E+02 0.350E+01 -.448E+02 0.139E+02 -.322E+01 0.473E+02 -.168E+01 -.278E+00 -.250E+01 -.359E-04 0.163E-03 0.211E-04
0.819E+01 0.446E+02 -.132E+02 -.887E+01 -.475E+02 0.128E+02 0.670E+00 0.296E+01 0.379E+00 -.283E-03 0.278E-03 0.135E-03
0.329E+02 0.685E+02 0.423E+02 -.357E+02 -.745E+02 -.455E+02 0.280E+01 0.594E+01 0.311E+01 -.272E-03 0.938E-03 0.424E-03
0.497E+02 -.483E+02 0.137E+01 -.547E+02 0.534E+02 -.381E+00 0.500E+01 -.516E+01 -.993E+00 0.641E-03 -.629E-03 0.376E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.454E+01 0.160E+02 0.107E-12 0.213E-13 -.293E-13 -.307E+02 0.454E+01 -.160E+02 0.115E-01 0.940E-02 -.488E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82515 5.85424 6.26050 0.024986 -0.004457 -0.004652
11.65108 5.61277 6.57325 -0.012842 0.000870 0.013387
9.38910 5.10163 4.97427 -0.025759 0.022199 -0.000885
4.85201 7.23622 6.50721 0.010345 -0.010305 -0.003172
2.10027 5.98431 5.96771 -0.001355 0.004601 0.000199
4.48983 4.22992 6.33329 -0.009117 0.006875 0.004244
11.08246 5.39128 4.93550 0.005998 0.000312 -0.000091
13.19291 6.33871 6.94012 -0.004152 -0.001812 -0.001988
10.69119 4.97826 7.89406 -0.002399 -0.005563 0.002021
5.93684 7.48338 5.26993 0.030547 -0.005393 -0.014661
3.96233 8.41925 6.68972 0.007257 0.001744 0.000124
5.74130 7.00399 7.67671 0.007332 -0.006861 -0.002863
1.73609 7.43094 5.94921 0.003714 -0.002652 -0.005932
1.34271 5.28429 7.04471 0.004399 -0.000305 -0.005965
1.72966 5.36483 4.65866 0.005365 -0.002012 -0.003473
5.40989 3.95151 5.18927 0.003020 0.004465 -0.003642
3.34122 3.27683 6.26638 0.009676 -0.002964 0.004828
5.24276 4.02807 7.60642 0.009483 -0.000029 -0.002143
5.58164 7.72240 4.39819 0.010351 -0.003978 0.014961
11.48217 6.60877 4.16396 0.001549 -0.001384 0.010304
11.67959 4.17953 4.29473 -0.007882 -0.000722 0.001441
13.94224 6.53280 5.65823 -0.008972 -0.005226 0.000085
13.99138 5.45110 7.83501 -0.010207 0.006584 0.006221
13.05573 7.66825 7.61155 -0.007653 0.007472 -0.006869
9.42392 5.73606 8.11043 -0.010913 -0.001172 -0.007507
11.53802 5.12969 9.12013 -0.018281 -0.002593 0.007762
10.36821 3.53220 7.70874 -0.008130 -0.002413 0.003103
8.99723 4.27596 4.53256 -0.010919 0.005379 -0.005330
8.68956 5.82844 5.10661 0.004559 -0.000660 0.000493
-----------------------------------------------------------------------------------
total drift: -0.010538 0.007456 0.014383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5153400562 eV
energy without entropy= -134.5309416432 energy(sigma->0) = -134.52054059
d Force = 0.8150410E-03[ 0.781E-03, 0.849E-03] d Energy = 0.8460441E-03-0.310E-04
d Force =-0.1226841E+00[-0.122E+00,-0.123E+00] d Ewald =-0.1226836E+00-0.438E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.302E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 7.6355
eigenvalue spectrum of G is 31.5445 31.5445 15.3186 15.3186 5.0405 5.0405 3.3604 0.7463 0.5458 0.5458
1.6392 1.6392 0.9285 0.7855 0.5351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.6871591E-03 (-0.2649302E-01)
number of electron 64.0000017 magnetization
augmentation part 0.4908756 magnetization
free energy = -0.134516026570E+03 energy without entropy= -0.134531514253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3678486E-03 (-0.4976990E-03)
number of electron 64.0000017 magnetization
augmentation part 0.4912623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9921
0.9921
free energy = -0.134516394418E+03 energy without entropy= -0.134531834350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.5437896E-04 (-0.9758187E-05)
number of electron 64.0000017 magnetization
augmentation part 0.4912845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6768
1.0112 2.3424
free energy = -0.134516340039E+03 energy without entropy= -0.134531833470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1048566E-04 (-0.1736264E-04)
number of electron 64.0000017 magnetization
augmentation part 0.4910102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
2.2697 0.9735 0.8222
free energy = -0.134516329554E+03 energy without entropy= -0.134531935438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) :-0.6489099E-06 (-0.3468395E-05)
number of electron 64.0000017 magnetization
augmentation part 0.4910102 magnetization
free energy = -0.134516330203E+03 energy without entropy= -0.134531916783E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3390 2 -71.9516 3 -72.2241 4 -93.2310 5 -92.9097
6 -93.0070 7 -92.7688 8 -92.6946 9 -92.6250 10 -80.0782
11 -40.1019 12 -40.0514 13 -40.1521 14 -40.0108 15 -40.0215
16 -40.1263 17 -40.2576 18 -40.1537 19 -44.4178 20 -39.6810
21 -39.7059 22 -39.9860 23 -39.8303 24 -39.8097 25 -39.7413
26 -39.7950 27 -39.7811 28 -42.9335 29 -42.8306
E-fermi : -5.0940 XC(G=0): -1.8729 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4461 2.00000
2 -20.4003 2.00000
3 -20.0975 2.00000
4 -19.6188 2.00000
5 -13.4901 2.00000
6 -12.9867 2.00000
7 -12.7974 2.00000
8 -12.6807 2.00000
9 -12.1415 2.00000
10 -11.4113 2.00000
11 -11.2302 2.00000
12 -10.7079 2.00000
13 -9.3910 2.00000
14 -9.2680 2.00000
15 -9.0504 2.00000
16 -8.8967 2.00000
17 -8.6672 2.00000
18 -8.4386 2.00000
19 -8.1479 2.00000
20 -8.0395 2.00000
21 -7.7935 2.00000
22 -7.6333 2.00000
23 -7.4090 2.00000
24 -7.3182 2.00000
25 -7.2704 2.00000
26 -7.2158 2.00000
27 -7.1576 2.00000
28 -6.9633 2.00000
29 -6.8018 2.00000
30 -5.7833 2.00001
31 -5.5048 2.01338
32 -5.2568 1.98699
33 -0.5688 -0.00000
34 -0.2984 -0.00000
35 -0.0549 -0.00000
36 0.0538 -0.00000
37 0.1428 -0.00000
38 0.4375 0.00000
39 0.5109 0.00000
40 0.6522 0.00000
41 0.7151 0.00000
42 0.8101 0.00000
43 0.8657 0.00000
44 0.9291 0.00000
45 1.0569 0.00000
46 1.1404 0.00000
47 1.2007 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4460 2.00000
2 -20.4003 2.00000
3 -20.0975 2.00000
4 -19.6188 2.00000
5 -13.4900 2.00000
6 -12.9867 2.00000
7 -12.7974 2.00000
8 -12.6806 2.00000
9 -12.1413 2.00000
10 -11.4110 2.00000
11 -11.2300 2.00000
12 -10.7078 2.00000
13 -9.3909 2.00000
14 -9.2679 2.00000
15 -9.0503 2.00000
16 -8.8966 2.00000
17 -8.6670 2.00000
18 -8.4385 2.00000
19 -8.1478 2.00000
20 -8.0395 2.00000
21 -7.7935 2.00000
22 -7.6333 2.00000
23 -7.4088 2.00000
24 -7.3181 2.00000
25 -7.2704 2.00000
26 -7.2157 2.00000
27 -7.1573 2.00000
28 -6.9631 2.00000
29 -6.8018 2.00000
30 -5.7832 2.00001
31 -5.5045 2.01345
32 -5.2566 1.98658
33 -0.5734 -0.00000
34 -0.2161 -0.00000
35 -0.0500 -0.00000
36 0.0838 -0.00000
37 0.1307 -0.00000
38 0.4513 0.00000
39 0.4876 0.00000
40 0.6594 0.00000
41 0.7403 0.00000
42 0.8151 0.00000
43 0.8875 0.00000
44 0.9419 0.00000
45 0.9697 0.00000
46 1.0216 0.00000
47 1.1129 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4461 2.00000
2 -20.4002 2.00000
3 -20.0975 2.00000
4 -19.6188 2.00000
5 -13.4899 2.00000
6 -12.9866 2.00000
7 -12.7974 2.00000
8 -12.6806 2.00000
9 -12.1413 2.00000
10 -11.4112 2.00000
11 -11.2301 2.00000
12 -10.7078 2.00000
13 -9.3909 2.00000
14 -9.2679 2.00000
15 -9.0503 2.00000
16 -8.8965 2.00000
17 -8.6671 2.00000
18 -8.4386 2.00000
19 -8.1478 2.00000
20 -8.0394 2.00000
21 -7.7934 2.00000
22 -7.6333 2.00000
23 -7.4089 2.00000
24 -7.3182 2.00000
25 -7.2705 2.00000
26 -7.2159 2.00000
27 -7.1575 2.00000
28 -6.9633 2.00000
29 -6.8017 2.00000
30 -5.7829 2.00001
31 -5.5043 2.01350
32 -5.2566 1.98646
33 -0.5766 -0.00000
34 -0.2789 -0.00000
35 -0.0041 -0.00000
36 0.0996 -0.00000
37 0.1689 -0.00000
38 0.3635 0.00000
39 0.5430 0.00000
40 0.6001 0.00000
41 0.6881 0.00000
42 0.7524 0.00000
43 0.8794 0.00000
44 0.9918 0.00000
45 1.0344 0.00000
46 1.1439 0.00000
47 1.1655 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4460 2.00000
2 -20.4002 2.00000
3 -20.0975 2.00000
4 -19.6187 2.00000
5 -13.4899 2.00000
6 -12.9866 2.00000
7 -12.7973 2.00000
8 -12.6806 2.00000
9 -12.1413 2.00000
10 -11.4109 2.00000
11 -11.2300 2.00000
12 -10.7076 2.00000
13 -9.3908 2.00000
14 -9.2678 2.00000
15 -9.0503 2.00000
16 -8.8965 2.00000
17 -8.6670 2.00000
18 -8.4385 2.00000
19 -8.1476 2.00000
20 -8.0394 2.00000
21 -7.7935 2.00000
22 -7.6333 2.00000
23 -7.4087 2.00000
24 -7.3180 2.00000
25 -7.2704 2.00000
26 -7.2159 2.00000
27 -7.1573 2.00000
28 -6.9633 2.00000
29 -6.8017 2.00000
30 -5.7829 2.00001
31 -5.5042 2.01353
32 -5.2564 1.98605
33 -0.5801 -0.00000
34 -0.2105 -0.00000
35 -0.0068 -0.00000
36 0.1098 -0.00000
37 0.2222 -0.00000
38 0.4101 0.00000
39 0.5046 0.00000
40 0.6178 0.00000
41 0.6714 0.00000
42 0.8249 0.00000
43 0.8564 0.00000
44 0.9432 0.00000
45 1.0084 0.00000
46 1.0257 0.00000
47 1.0805 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.877 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.782 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.857
0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002
-0.000 -0.000 -0.003 -9.782 -0.014 -0.005 -12.837 -0.021
-0.000 -0.000 -0.001 -0.014 -9.857 -0.002 -0.021 -12.954
total augmentation occupancy for first ion, spin component: 1
7.515 -3.438 -0.019 0.005 0.008 0.004 -0.003 -0.003
-3.438 1.650 0.028 0.000 -0.004 -0.003 0.002 0.002
-0.019 0.028 2.361 0.012 0.023 -0.433 -0.008 -0.006
0.005 0.000 0.012 2.058 0.055 -0.008 -0.244 -0.034
0.008 -0.004 0.023 0.055 2.351 -0.006 -0.034 -0.429
0.004 -0.003 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.003 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.003 0.002 -0.006 -0.034 -0.429 0.002 0.010 0.086
------------------------ 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 2137.93226 -223.61054 -230.05379 222.53058 -65.05070 17.46746
Hartree 2484.87212 487.67012 451.97595 125.70305 -52.68847 6.54434
E(xc) -230.18353 -230.90049 -230.78809 0.20958 -0.00436 0.12808
Local -5263.06037 -919.31735 -874.27777 -344.47045 119.55726 -18.22541
n-local 108.59358 106.79908 104.64413 1.34698 0.73918 0.27364
augment -20.33194 -20.06866 -20.96253 0.06262 0.16484 -0.28252
Kinetic 773.74623 790.60896 790.69559 -5.18832 -2.76184 -5.99511
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9623670 -3.3495947 -3.2972277 0.1940382 -0.0441075 -0.0895117
in kB -2.1973321 -2.4845577 -2.4457145 0.1439276 -0.0327167 -0.0663952
external PRESSURE = -2.3758681 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
-----------------------------------------------------------------------------------------------
0.368E+02 0.219E+02 -.160E+02 -.368E+02 -.205E+02 0.162E+02 -.510E-01 -.141E+01 -.236E+00 0.116E-01 -.264E-02 -.373E-02
-.340E+02 -.108E+02 -.258E+02 0.330E+02 0.117E+02 0.246E+02 0.965E+00 -.904E+00 0.123E+01 -.859E-02 0.206E-02 0.520E-02
0.582E+02 0.360E+02 0.592E+02 -.515E+02 -.373E+02 -.515E+02 -.671E+01 0.125E+01 -.766E+01 -.629E-02 0.963E-02 -.305E-02
0.115E+02 -.917E+02 -.996E+02 -.121E+02 0.928E+02 0.102E+03 0.551E+00 -.113E+01 -.220E+01 0.566E-02 -.290E-03 -.326E-02
0.101E+03 -.632E+01 0.233E+02 -.103E+03 0.668E+01 -.235E+02 0.239E+01 -.352E+00 0.170E+00 -.958E-03 0.190E-04 -.205E-02
-.248E+02 0.135E+03 -.132E+02 0.253E+02 -.137E+03 0.135E+02 -.516E+00 0.207E+01 -.219E+00 0.267E-02 0.582E-03 -.460E-03
-.563E+02 0.253E+01 0.120E+03 0.563E+02 -.294E+01 -.122E+03 0.436E-01 0.413E+00 0.210E+01 -.305E-02 0.120E-02 -.837E-03
-.878E+02 -.597E+02 -.372E+02 0.897E+02 0.601E+02 0.377E+02 -.189E+01 -.400E+00 -.456E+00 0.756E-03 0.169E-02 0.182E-02
0.436E+02 0.501E+02 -.122E+03 -.442E+02 -.508E+02 0.125E+03 0.529E+00 0.669E+00 -.238E+01 -.220E-02 0.249E-03 0.558E-03
-.111E+03 -.967E+02 0.792E+02 0.146E+03 0.917E+02 -.662E+02 -.352E+02 0.500E+01 -.130E+02 0.141E-01 -.296E-02 0.331E-02
0.199E+02 -.457E+02 -.143E+02 -.218E+02 0.482E+02 0.147E+02 0.185E+01 -.249E+01 -.399E+00 0.361E-03 0.755E-04 -.198E-03
-.205E+02 -.703E+01 -.455E+02 0.224E+02 0.654E+01 0.480E+02 -.190E+01 0.477E+00 -.250E+01 0.430E-03 -.154E-03 -.482E-03
0.186E+02 -.381E+02 0.408E+01 -.194E+02 0.411E+02 -.412E+01 0.783E+00 -.299E+01 0.370E-01 -.665E-04 0.505E-04 -.363E-03
0.192E+02 0.179E+02 -.264E+02 -.208E+02 -.193E+02 0.286E+02 0.159E+01 0.145E+01 -.223E+01 -.103E-03 -.143E-03 0.729E-04
0.164E+02 0.149E+02 0.383E+02 -.172E+02 -.162E+02 -.410E+02 0.783E+00 0.126E+01 0.268E+01 0.901E-04 0.905E-04 -.196E-03
-.170E+02 0.266E+02 0.283E+02 0.189E+02 -.272E+02 -.306E+02 -.188E+01 0.576E+00 0.235E+01 0.165E-03 0.355E-03 0.277E-03
0.211E+02 0.408E+02 -.126E+00 -.234E+02 -.428E+02 0.468E-02 0.234E+01 0.200E+01 0.127E+00 0.208E-03 -.188E-04 -.158E-03
-.155E+02 0.225E+02 -.359E+02 0.171E+02 -.229E+02 0.386E+02 -.156E+01 0.422E+00 -.264E+01 0.284E-03 0.190E-03 -.250E-03
0.241E+02 -.358E+02 0.962E+02 -.268E+02 0.378E+02 -.104E+03 0.278E+01 -.204E+01 0.750E+01 0.185E-02 -.104E-02 0.321E-02
-.121E+02 -.332E+02 0.359E+02 0.129E+02 0.357E+02 -.375E+02 -.812E+00 -.248E+01 0.160E+01 -.380E-03 0.274E-03 -.909E-04
-.204E+02 0.360E+02 0.308E+02 0.216E+02 -.384E+02 -.321E+02 -.124E+01 0.248E+01 0.131E+01 0.690E-04 -.178E-04 -.241E-03
-.199E+02 -.133E+02 0.275E+02 0.214E+02 0.137E+02 -.300E+02 -.152E+01 -.411E+00 0.258E+01 0.647E-04 0.412E-03 -.147E-03
-.226E+02 0.170E+02 -.291E+02 0.243E+02 -.188E+02 0.310E+02 -.165E+01 0.182E+01 -.185E+01 -.145E-04 0.913E-04 0.854E-04
-.436E+01 -.408E+02 -.212E+02 0.408E+01 0.435E+02 0.226E+02 0.275E+00 -.271E+01 -.136E+01 -.106E-03 -.223E-03 0.258E-03
0.279E+02 -.144E+02 -.260E+02 -.305E+02 0.160E+02 0.264E+02 0.261E+01 -.155E+01 -.439E+00 -.880E-04 -.107E-04 -.117E-04
-.122E+02 0.348E+01 -.448E+02 0.139E+02 -.320E+01 0.473E+02 -.168E+01 -.280E+00 -.250E+01 -.521E-04 0.100E-03 -.125E-05
0.815E+01 0.446E+02 -.132E+02 -.883E+01 -.476E+02 0.128E+02 0.667E+00 0.296E+01 0.381E+00 -.397E-03 0.275E-03 0.217E-03
0.329E+02 0.685E+02 0.424E+02 -.357E+02 -.745E+02 -.455E+02 0.280E+01 0.595E+01 0.311E+01 -.389E-04 0.152E-02 0.489E-03
0.497E+02 -.483E+02 0.125E+01 -.547E+02 0.534E+02 -.243E+00 0.500E+01 -.516E+01 -.101E+01 0.101E-02 -.103E-02 -.318E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.451E+01 0.159E+02 -.142E-13 0.355E-13 -.171E-13 -.307E+02 0.449E+01 -.159E+02 0.170E-01 0.103E-01 -.356E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82762 5.85366 6.25985 0.021032 -0.003456 -0.003475
11.64867 5.61270 6.57454 -0.016716 0.000194 0.008362
9.38702 5.10417 4.97228 -0.021501 0.032220 0.008398
4.85469 7.23542 6.50682 0.009113 -0.008207 -0.004962
2.10268 5.98381 5.96603 0.006769 0.004143 -0.000496
4.49285 4.22967 6.33308 -0.002844 0.003581 0.005738
11.08058 5.39191 4.93610 0.008275 -0.002665 0.006079
13.19026 6.33893 6.94199 -0.005545 0.003180 0.004074
10.68798 4.97743 7.89445 -0.001423 -0.009736 0.001774
5.93902 7.48334 5.26939 0.032311 -0.005685 -0.028396
3.96556 8.41880 6.68971 0.005586 0.001338 0.001752
5.74480 7.00272 7.67555 0.005770 -0.007163 -0.001141
1.73901 7.43056 5.94749 0.002722 -0.002021 -0.005657
1.34404 5.28391 7.04242 0.004361 0.000179 -0.005923
1.73289 5.36480 4.65665 0.004574 -0.002704 -0.004463
5.41211 3.95051 5.18853 0.002121 0.005474 -0.002884
3.34445 3.27629 6.26765 0.008668 -0.003292 0.005007
5.24679 4.02890 7.60584 0.008735 0.000558 -0.002668
5.58351 7.72255 4.39767 0.012013 -0.005098 0.021067
11.48239 6.60888 4.16513 0.002444 0.000924 0.009842
11.67666 4.17919 4.29613 -0.008183 0.000922 0.001128
13.94215 6.52969 5.66143 -0.008571 -0.004429 -0.004095
13.98696 5.45379 7.84085 -0.010032 0.004917 0.006149
13.05246 7.67026 7.61011 -0.008191 0.006203 -0.008422
9.41953 5.73375 8.10931 -0.010654 -0.000392 -0.007767
11.53283 5.12949 9.12173 -0.018036 -0.002175 0.007798
10.36645 3.53120 7.70839 -0.008936 -0.003653 0.003111
8.99492 4.27865 4.53116 -0.017002 -0.004062 -0.010105
8.68762 5.83066 5.10678 0.003141 0.000907 0.000173
-----------------------------------------------------------------------------------
total drift: 0.005887 -0.005815 0.008096
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5163302027 eV
energy without entropy= -134.5319167835 energy(sigma->0) = -134.52152573
d Force = 0.9588156E-03[ 0.962E-03, 0.956E-03] d Energy = 0.9901465E-03-0.313E-04
d Force =-0.5811156E-01[-0.582E-01,-0.580E-01] d Ewald =-0.5811171E-01 0.154E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.369E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.1855
eigenvalue spectrum of G is 34.5672 34.5672 14.9384 14.9384 3.6775 4.8715 4.8715 3.6479 0.7832 0.5332
0.5332 0.4900 1.6815 1.6815 1.0009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3436022E-03 (-0.3917866E-02)
number of electron 64.0000018 magnetization
augmentation part 0.4909846 magnetization
free energy = -0.134516673156E+03 energy without entropy= -0.134532213594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.5860098E-04 (-0.7686661E-04)
number of electron 64.0000018 magnetization
augmentation part 0.4911928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0050
1.0050
free energy = -0.134516731757E+03 energy without entropy= -0.134532237114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.7307015E-05 (-0.1233734E-05)
number of electron 64.0000018 magnetization
augmentation part 0.4911928 magnetization
free energy = -0.134516724450E+03 energy without entropy= -0.134532251451E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3385 2 -71.9500 3 -72.2271 4 -93.2315 5 -92.9095
6 -93.0074 7 -92.7686 8 -92.6944 9 -92.6252 10 -80.0820
11 -40.1005 12 -40.0526 13 -40.1513 14 -40.0087 15 -40.0219
16 -40.1280 17 -40.2564 18 -40.1551 19 -44.4194 20 -39.6797
21 -39.7045 22 -39.9834 23 -39.8291 24 -39.8106 25 -39.7430
26 -39.7937 27 -39.7828 28 -42.9333 29 -42.8338
E-fermi : -5.0939 XC(G=0): -1.8730 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4480 2.00000
2 -20.4014 2.00000
3 -20.0974 2.00000
4 -19.6183 2.00000
5 -13.4909 2.00000
6 -12.9867 2.00000
7 -12.7973 2.00000
8 -12.6803 2.00000
9 -12.1418 2.00000
10 -11.4125 2.00000
11 -11.2303 2.00000
12 -10.7084 2.00000
13 -9.3912 2.00000
14 -9.2678 2.00000
15 -9.0507 2.00000
16 -8.8964 2.00000
17 -8.6679 2.00000
18 -8.4381 2.00000
19 -8.1485 2.00000
20 -8.0392 2.00000
21 -7.7934 2.00000
22 -7.6332 2.00000
23 -7.4090 2.00000
24 -7.3185 2.00000
25 -7.2703 2.00000
26 -7.2155 2.00000
27 -7.1582 2.00000
28 -6.9631 2.00000
29 -6.8027 2.00000
30 -5.7836 2.00001
31 -5.5057 2.01314
32 -5.2567 1.98723
33 -0.5689 -0.00000
34 -0.2984 -0.00000
35 -0.0551 -0.00000
36 0.0538 -0.00000
37 0.1428 -0.00000
38 0.4372 0.00000
39 0.5109 0.00000
40 0.6521 0.00000
41 0.7152 0.00000
42 0.8104 0.00000
43 0.8653 0.00000
44 0.9294 0.00000
45 1.0568 0.00000
46 1.1399 0.00000
47 1.2009 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4479 2.00000
2 -20.4014 2.00000
3 -20.0974 2.00000
4 -19.6183 2.00000
5 -13.4908 2.00000
6 -12.9867 2.00000
7 -12.7972 2.00000
8 -12.6803 2.00000
9 -12.1417 2.00000
10 -11.4122 2.00000
11 -11.2301 2.00000
12 -10.7082 2.00000
13 -9.3911 2.00000
14 -9.2677 2.00000
15 -9.0506 2.00000
16 -8.8963 2.00000
17 -8.6678 2.00000
18 -8.4380 2.00000
19 -8.1484 2.00000
20 -8.0392 2.00000
21 -7.7935 2.00000
22 -7.6332 2.00000
23 -7.4087 2.00000
24 -7.3184 2.00000
25 -7.2702 2.00000
26 -7.2155 2.00000
27 -7.1580 2.00000
28 -6.9629 2.00000
29 -6.8027 2.00000
30 -5.7834 2.00001
31 -5.5054 2.01321
32 -5.2566 1.98682
33 -0.5735 -0.00000
34 -0.2162 -0.00000
35 -0.0502 -0.00000
36 0.0840 -0.00000
37 0.1305 -0.00000
38 0.4514 0.00000
39 0.4874 0.00000
40 0.6594 0.00000
41 0.7404 0.00000
42 0.8151 0.00000
43 0.8871 0.00000
44 0.9416 0.00000
45 0.9697 0.00000
46 1.0215 0.00000
47 1.1130 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4480 2.00000
2 -20.4014 2.00000
3 -20.0974 2.00000
4 -19.6183 2.00000
5 -13.4907 2.00000
6 -12.9867 2.00000
7 -12.7972 2.00000
8 -12.6803 2.00000
9 -12.1417 2.00000
10 -11.4124 2.00000
11 -11.2302 2.00000
12 -10.7083 2.00000
13 -9.3911 2.00000
14 -9.2678 2.00000
15 -9.0506 2.00000
16 -8.8962 2.00000
17 -8.6678 2.00000
18 -8.4381 2.00000
19 -8.1484 2.00000
20 -8.0392 2.00000
21 -7.7933 2.00000
22 -7.6332 2.00000
23 -7.4088 2.00000
24 -7.3185 2.00000
25 -7.2703 2.00000
26 -7.2156 2.00000
27 -7.1582 2.00000
28 -6.9631 2.00000
29 -6.8026 2.00000
30 -5.7832 2.00001
31 -5.5052 2.01326
32 -5.2565 1.98670
33 -0.5767 -0.00000
34 -0.2790 -0.00000
35 -0.0042 -0.00000
36 0.0996 -0.00000
37 0.1690 -0.00000
38 0.3637 0.00000
39 0.5427 0.00000
40 0.5999 0.00000
41 0.6878 0.00000
42 0.7523 0.00000
43 0.8789 0.00000
44 0.9916 0.00000
45 1.0347 0.00000
46 1.1437 0.00000
47 1.1655 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4478 2.00000
2 -20.4013 2.00000
3 -20.0974 2.00000
4 -19.6183 2.00000
5 -13.4907 2.00000
6 -12.9867 2.00000
7 -12.7971 2.00000
8 -12.6803 2.00000
9 -12.1417 2.00000
10 -11.4121 2.00000
11 -11.2301 2.00000
12 -10.7081 2.00000
13 -9.3910 2.00000
14 -9.2676 2.00000
15 -9.0505 2.00000
16 -8.8962 2.00000
17 -8.6677 2.00000
18 -8.4380 2.00000
19 -8.1483 2.00000
20 -8.0391 2.00000
21 -7.7935 2.00000
22 -7.6332 2.00000
23 -7.4087 2.00000
24 -7.3184 2.00000
25 -7.2702 2.00000
26 -7.2156 2.00000
27 -7.1580 2.00000
28 -6.9630 2.00000
29 -6.8026 2.00000
30 -5.7832 2.00001
31 -5.5051 2.01329
32 -5.2563 1.98629
33 -0.5802 -0.00000
34 -0.2106 -0.00000
35 -0.0069 -0.00000
36 0.1099 -0.00000
37 0.2222 -0.00000
38 0.4102 0.00000
39 0.5045 0.00000
40 0.6176 0.00000
41 0.6713 0.00000
42 0.8256 0.00000
43 0.8561 0.00000
44 0.9429 0.00000
45 1.0081 0.00000
46 1.0260 0.00000
47 1.0804 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
13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.857
0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002
-0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.836 -0.021
-0.000 -0.000 -0.001 -0.014 -9.857 -0.002 -0.021 -12.953
total augmentation occupancy for first ion, spin component: 1
7.515 -3.438 -0.020 0.005 0.010 0.004 -0.003 -0.004
-3.438 1.650 0.029 0.000 -0.005 -0.004 0.002 0.003
-0.020 0.029 2.361 0.012 0.023 -0.433 -0.008 -0.006
0.005 0.000 0.012 2.058 0.055 -0.008 -0.244 -0.034
0.010 -0.005 0.023 0.055 2.351 -0.006 -0.034 -0.429
0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002
-0.003 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010
-0.004 0.003 -0.006 -0.034 -0.429 0.002 0.010 0.086
------------------------ 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 2137.69815 -223.55447 -229.82878 222.28929 -65.14518 17.66115
Hartree 2484.69585 487.75162 452.17165 125.49845 -52.79436 6.64129
E(xc) -230.18165 -230.89902 -230.78548 0.20936 -0.00425 0.12855
Local -5262.63434 -919.45691 -874.67356 -344.02689 119.76877 -18.49498
n-local 108.59204 106.80061 104.63590 1.34835 0.74221 0.27626
augment -20.32928 -20.06567 -20.95998 0.06255 0.16467 -0.28304
Kinetic 773.75560 790.63242 790.69672 -5.18201 -2.77255 -6.01105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9343461 -3.3221211 -3.2742580 0.1991072 -0.0406863 -0.0818268
in kB -2.1765476 -2.4641792 -2.4286768 0.1476875 -0.0301790 -0.0606950
external PRESSURE = -2.3564679 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
-----------------------------------------------------------------------------------------------
0.369E+02 0.219E+02 -.160E+02 -.369E+02 -.205E+02 0.163E+02 -.445E-01 -.141E+01 -.242E+00 -.201E-01 0.364E-02 0.280E-02
-.341E+02 -.108E+02 -.258E+02 0.331E+02 0.117E+02 0.246E+02 0.958E+00 -.907E+00 0.123E+01 0.182E-01 -.992E-03 -.692E-02
0.581E+02 0.360E+02 0.592E+02 -.514E+02 -.372E+02 -.516E+02 -.671E+01 0.126E+01 -.766E+01 0.162E-01 -.138E-01 -.890E-03
0.116E+02 -.917E+02 -.996E+02 -.121E+02 0.928E+02 0.102E+03 0.560E+00 -.113E+01 -.221E+01 -.564E-02 0.161E-02 0.205E-02
0.101E+03 -.631E+01 0.233E+02 -.103E+03 0.667E+01 -.235E+02 0.238E+01 -.355E+00 0.174E+00 -.218E-02 -.445E-04 0.275E-02
-.247E+02 0.135E+03 -.133E+02 0.252E+02 -.137E+03 0.135E+02 -.517E+00 0.207E+01 -.220E+00 -.572E-02 0.817E-04 0.580E-03
-.564E+02 0.254E+01 0.120E+03 0.564E+02 -.296E+01 -.122E+03 0.441E-01 0.416E+00 0.210E+01 0.532E-02 -.904E-03 -.670E-03
-.878E+02 -.597E+02 -.373E+02 0.897E+02 0.601E+02 0.377E+02 -.188E+01 -.403E+00 -.457E+00 0.350E-02 -.262E-02 -.330E-02
0.436E+02 0.501E+02 -.122E+03 -.442E+02 -.508E+02 0.125E+03 0.530E+00 0.673E+00 -.238E+01 0.509E-02 0.288E-03 0.605E-03
-.111E+03 -.968E+02 0.792E+02 0.146E+03 0.918E+02 -.663E+02 -.352E+02 0.500E+01 -.130E+02 -.224E-01 0.353E-02 0.133E-01
0.199E+02 -.457E+02 -.143E+02 -.218E+02 0.481E+02 0.147E+02 0.185E+01 -.249E+01 -.400E+00 -.162E-02 -.712E-04 0.267E-03
-.205E+02 -.703E+01 -.455E+02 0.224E+02 0.654E+01 0.480E+02 -.190E+01 0.477E+00 -.250E+01 -.212E-02 0.639E-03 0.101E-02
0.187E+02 -.381E+02 0.408E+01 -.194E+02 0.411E+02 -.412E+01 0.783E+00 -.299E+01 0.366E-01 -.143E-02 -.426E-03 0.828E-03
0.192E+02 0.179E+02 -.264E+02 -.208E+02 -.193E+02 0.286E+02 0.159E+01 0.145E+01 -.223E+01 -.973E-03 0.540E-03 0.297E-03
0.164E+02 0.149E+02 0.383E+02 -.172E+02 -.162E+02 -.410E+02 0.783E+00 0.126E+01 0.268E+01 -.181E-02 0.117E-03 0.126E-02
-.170E+02 0.266E+02 0.283E+02 0.188E+02 -.272E+02 -.306E+02 -.188E+01 0.577E+00 0.235E+01 -.145E-02 0.322E-03 -.139E-03
0.211E+02 0.408E+02 -.142E+00 -.234E+02 -.428E+02 0.217E-01 0.234E+01 0.200E+01 0.126E+00 -.167E-02 0.707E-03 -.313E-03
-.155E+02 0.225E+02 -.359E+02 0.171E+02 -.229E+02 0.386E+02 -.156E+01 0.421E+00 -.263E+01 -.225E-02 -.103E-03 0.683E-03
0.241E+02 -.358E+02 0.962E+02 -.269E+02 0.379E+02 -.104E+03 0.278E+01 -.205E+01 0.750E+01 -.227E-02 0.668E-03 -.816E-03
-.121E+02 -.332E+02 0.359E+02 0.130E+02 0.357E+02 -.375E+02 -.814E+00 -.248E+01 0.160E+01 0.946E-03 -.286E-03 -.269E-03
-.204E+02 0.360E+02 0.308E+02 0.216E+02 -.385E+02 -.321E+02 -.124E+01 0.248E+01 0.131E+01 0.174E-02 0.493E-03 -.456E-03
-.199E+02 -.132E+02 0.274E+02 0.214E+02 0.136E+02 -.300E+02 -.152E+01 -.408E+00 0.258E+01 0.422E-03 0.660E-03 -.641E-03
-.226E+02 0.170E+02 -.292E+02 0.243E+02 -.188E+02 0.310E+02 -.165E+01 0.182E+01 -.186E+01 0.214E-02 -.884E-03 -.291E-02
-.437E+01 -.408E+02 -.212E+02 0.408E+01 0.435E+02 0.225E+02 0.275E+00 -.271E+01 -.136E+01 0.202E-02 -.112E-02 0.211E-03
0.279E+02 -.144E+02 -.260E+02 -.305E+02 0.159E+02 0.264E+02 0.261E+01 -.155E+01 -.438E+00 0.184E-02 0.124E-02 0.712E-03
-.122E+02 0.347E+01 -.448E+02 0.139E+02 -.320E+01 0.473E+02 -.168E+01 -.281E+00 -.250E+01 0.214E-02 0.111E-05 -.502E-03
0.813E+01 0.446E+02 -.131E+02 -.881E+01 -.476E+02 0.128E+02 0.665E+00 0.296E+01 0.381E+00 0.136E-02 0.786E-04 0.129E-03
0.329E+02 0.685E+02 0.424E+02 -.357E+02 -.745E+02 -.455E+02 0.280E+01 0.594E+01 0.311E+01 0.186E-02 -.209E-02 -.165E-03
0.496E+02 -.483E+02 0.124E+01 -.546E+02 0.534E+02 -.227E+00 0.500E+01 -.516E+01 -.101E+01 0.704E-04 0.390E-03 0.813E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.450E+01 0.159E+02 -.213E-13 -.711E-14 -.162E-13 -.307E+02 0.450E+01 -.159E+02 -.876E-02 -.832E-02 0.953E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82868 5.85343 6.25975 0.027524 -0.005755 -0.003894
11.64773 5.61272 6.57496 -0.021816 -0.000865 0.010107
9.38612 5.10493 4.97216 -0.028151 0.035961 0.009001
4.85576 7.23518 6.50657 0.013481 -0.009210 -0.005594
2.10381 5.98368 5.96552 0.002072 0.004318 0.000449
4.49407 4.22948 6.33306 -0.005513 0.004854 0.005679
11.07975 5.39204 4.93642 0.012210 -0.000536 0.004490
13.18918 6.33914 6.94276 -0.002657 0.001622 0.004655
10.68670 4.97707 7.89449 0.000626 -0.006650 0.001396
5.93986 7.48325 5.26887 0.032961 -0.005484 -0.029328
3.96674 8.41858 6.68971 0.005740 0.001516 0.001489
5.74626 7.00238 7.67499 0.005885 -0.007508 -0.001340
1.74029 7.43046 5.94701 0.002654 -0.001958 -0.006212
1.34466 5.28378 7.04163 0.004674 0.000196 -0.006380
1.73429 5.36483 4.65600 0.004650 -0.002880 -0.004970
5.41298 3.95009 5.18826 0.002282 0.005653 -0.002791
3.34574 3.27601 6.26813 0.008636 -0.003750 0.005138
5.24846 4.02903 7.60559 0.008998 0.000735 -0.002870
5.58417 7.72258 4.39732 0.012701 -0.005587 0.022812
11.48231 6.60886 4.16543 0.001572 0.000040 0.010634
11.67536 4.17905 4.29660 -0.008543 0.000510 0.000876
13.94223 6.52841 5.66265 -0.009576 -0.004177 -0.003639
13.98509 5.45486 7.84333 -0.011195 0.005731 0.005623
13.05100 7.67118 7.60939 -0.008883 0.006404 -0.008442
9.41779 5.73291 8.10884 -0.010358 -0.001162 -0.008155
11.53089 5.12952 9.12217 -0.018775 -0.002549 0.007822
10.36580 3.53081 7.70821 -0.009982 -0.004785 0.003011
8.99392 4.27982 4.53032 -0.016983 -0.002634 -0.008837
8.68687 5.83154 5.10693 0.005767 -0.002049 -0.000732
-----------------------------------------------------------------------------------
total drift: 0.014353 -0.005501 0.008968
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5167244500 eV
energy without entropy= -134.5322514507 energy(sigma->0) = -134.52190012
d Force = 0.3949809E-03[ 0.402E-03, 0.388E-03] d Energy = 0.3942473E-03 0.734E-06
d Force =-0.4697447E-01[-0.471E-01,-0.469E-01] d Ewald =-0.4697444E-01-0.300E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.447E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.2360
eigenvalue spectrum of G is 28.8152 28.8152 19.5382 11.2359 11.2359 6.9798 6.9798 1.1003 2.9366 0.4656
0.4656 1.7339 1.7339 0.3434 1.1608
--------------------------------------------------------------------------------------------------------
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 0.969 2.195 0.006 3.170
2 0.969 2.199 0.006 3.174
3 0.957 2.249 0.013 3.219
4 0.681 0.970 0.263 1.914
5 0.694 0.988 0.168 1.849
6 0.692 0.992 0.164 1.849
7 0.678 0.982 0.240 1.901
8 0.692 0.991 0.170 1.853
9 0.691 0.987 0.168 1.846
10 1.246 2.940 0.010 4.197
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 0.006 0.000 0.160
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.150 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.159 0.004 0.000 0.164
--------------------------------------------------
tot 11.15 15.52 1.21 27.88
total amount of memory used by VASP MPI-rank0 411360. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3193. 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): 508.927
User time (sec): 490.841
System time (sec): 18.087
Elapsed time (sec): 509.095
Maximum memory used (kb): 1207728.
Average memory used (kb): N/A
Minor page faults: 1922450
Major page faults: 0
Voluntary context switches: 5214