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 2024.11.23 12:38:39
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = AM40, Si-O-Si, 4 OH, 2 OCH3, 1 H*
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
IVDW = 1
LVDW = .TRUE.
VDW_S6 = 0.75
VDW_SCALING = 0.75
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 C 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 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 = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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: AM40, Si-O-Si, 4 OH, 2 OCH3, 1 H*
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 0.583 0.397 0.531- 9 1.85 8 1.85
2 0.471 0.673 0.484- 18 1.05 9 1.84
3 0.563 0.594 0.758- 22 1.05 9 1.84
4 0.765 0.638 0.540- 10 1.50 9 1.84
5 0.289 0.352 0.579- 20 1.05 8 1.84
6 0.380 0.497 0.331- 11 1.50 8 1.84
7 0.430 0.202 0.360- 21 1.05 8 1.84
8 0.421 0.363 0.450- 5 1.84 7 1.84 6 1.84 1 1.85
9 0.595 0.576 0.578- 2 1.84 3 1.84 4 1.84 1 1.85
10 0.779 0.779 0.588- 12 1.09 14 1.09 13 1.09 4 1.50
11 0.246 0.470 0.268- 16 1.09 15 1.09 17 1.09 6 1.50
12 0.706 0.843 0.538- 10 1.09
13 0.880 0.815 0.566- 10 1.09
14 0.762 0.783 0.696- 10 1.09
15 0.251 0.378 0.210- 11 1.09
16 0.171 0.460 0.346- 11 1.09
17 0.220 0.553 0.202- 11 1.09
18 0.450 0.625 0.393- 2 1.05
19 0.925 0.593 0.528-
20 0.265 0.251 0.596- 5 1.05
21 0.531 0.175 0.347- 7 1.05
22 0.469 0.638 0.773- 3 1.05
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.583367650 0.397261020 0.530719550
0.471472110 0.673432480 0.483798970
0.563243610 0.593640080 0.758252400
0.764621480 0.637663430 0.539523510
0.289236050 0.352301180 0.578882990
0.379864040 0.496944190 0.331088030
0.430073070 0.202207820 0.360333680
0.420546540 0.362552300 0.450321790
0.595357520 0.575567340 0.577961230
0.779120060 0.779159330 0.588163530
0.246166150 0.469867270 0.267967780
0.705980040 0.842501980 0.538038390
0.879672730 0.815137420 0.565836100
0.762454920 0.782572630 0.695836100
0.251251250 0.377712740 0.209942140
0.170534260 0.459667270 0.345797840
0.219623210 0.552733110 0.202207950
0.450455170 0.625128320 0.393386140
0.924820270 0.592921500 0.527533120
0.264817480 0.251449350 0.595842040
0.530769480 0.175379830 0.347321490
0.468996410 0.637640760 0.772646560
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 48
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 7 2 2 11
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = AM40, Si-O-Si, 4 OH, 2 OCH3, 1 H*
POSCAR = AM40, Si-O-Si, 4 OH, 2 OCH3, 1 H*
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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 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= -0.229E-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 = 16.00 28.09 12.01 1.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 69.0000 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 = 0.52E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.45 306.74
Fermi-wavevector in a.u.,A,eV,Ry = 0.671467 1.268888 6.134427 0.450868
Thomas-Fermi vector in A = 1.747295
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
--------------------------------------------------------------------------------------------------------
conjugate gradient 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 13
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.58336765 0.39726102 0.53071955
0.47147211 0.67343248 0.48379897
0.56324361 0.59364008 0.75825240
0.76462148 0.63766343 0.53952351
0.28923605 0.35230118 0.57888299
0.37986404 0.49694419 0.33108803
0.43007307 0.20220782 0.36033368
0.42054654 0.36255230 0.45032179
0.59535752 0.57556734 0.57796123
0.77912006 0.77915933 0.58816353
0.24616615 0.46986727 0.26796778
0.70598004 0.84250198 0.53803839
0.87967273 0.81513742 0.56583610
0.76245492 0.78257263 0.69583610
0.25125125 0.37771274 0.20994214
0.17053426 0.45966727 0.34579784
0.21962321 0.55273311 0.20220795
0.45045517 0.62512832 0.39338614
0.92482027 0.59292150 0.52753312
0.26481748 0.25144935 0.59584204
0.53076948 0.17537983 0.34732149
0.46899641 0.63764076 0.77264656
position of ions in cartesian coordinates (Angst):
5.83367650 3.97261020 5.30719550
4.71472110 6.73432480 4.83798970
5.63243610 5.93640080 7.58252400
7.64621480 6.37663430 5.39523510
2.89236050 3.52301180 5.78882990
3.79864040 4.96944190 3.31088030
4.30073070 2.02207820 3.60333680
4.20546540 3.62552300 4.50321790
5.95357520 5.75567340 5.77961230
7.79120060 7.79159330 5.88163530
2.46166150 4.69867270 2.67967780
7.05980040 8.42501980 5.38038390
8.79672730 8.15137420 5.65836100
7.62454920 7.82572630 6.95836100
2.51251250 3.77712740 2.09942140
1.70534260 4.59667270 3.45797840
2.19623210 5.52733110 2.02207950
4.50455170 6.25128320 3.93386140
9.24820270 5.92921500 5.27533120
2.64817480 2.51449350 5.95842040
5.30769480 1.75379830 3.47321490
4.68996410 6.37640760 7.72646560
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 92583. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1960. kBytes
fftplans : 9085. kBytes
grid : 23320. kBytes
one-center: 67. kBytes
wavefun : 28151. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 69.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 1033 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.5244447E+03 (-0.2152573E+04)
number of electron 69.0000000 magnetization
augmentation part 69.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4297.65557825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.47858784
PAW double counting = 2842.61233202 -2821.25293027
entropy T*S EENTRO = -0.01099804
eigenvalues EBANDS = -394.07015649
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 524.44465955 eV
energy without entropy = 524.45565759 energy(sigma->0) = 524.44832556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.5257202E+03 (-0.5086794E+03)
number of electron 69.0000000 magnetization
augmentation part 69.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4297.65557825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.47858784
PAW double counting = 2842.61233202 -2821.25293027
entropy T*S EENTRO = -0.01845576
eigenvalues EBANDS = -919.78291542
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1.27555710 eV
energy without entropy = -1.25710134 energy(sigma->0) = -1.26940518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1241968E+03 (-0.1232983E+03)
number of electron 69.0000000 magnetization
augmentation part 69.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4297.65557825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.47858784
PAW double counting = 2842.61233202 -2821.25293027
entropy T*S EENTRO = -0.05252670
eigenvalues EBANDS = -1043.94561714
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.47232976 eV
energy without entropy = -125.41980306 energy(sigma->0) = -125.45482086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.4756404E+01 (-0.4724876E+01)
number of electron 69.0000000 magnetization
augmentation part 69.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4297.65557825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.47858784
PAW double counting = 2842.61233202 -2821.25293027
entropy T*S EENTRO = -0.05604975
eigenvalues EBANDS = -1048.69849837
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.22873404 eV
energy without entropy = -130.17268429 energy(sigma->0) = -130.21005079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1080546E+00 (-0.1078361E+00)
number of electron 69.0000144 magnetization
augmentation part 5.2766638 magnetization
Broyden mixing:
rms(total) = 0.20967E+01 rms(broyden)= 0.20939E+01
rms(prec ) = 0.27744E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4297.65557825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.47858784
PAW double counting = 2842.61233202 -2821.25293027
entropy T*S EENTRO = -0.05605577
eigenvalues EBANDS = -1048.80654698
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.33678867 eV
energy without entropy = -130.28073290 energy(sigma->0) = -130.31810341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1123078E+02 (-0.4244420E+01)
number of electron 69.0000121 magnetization
augmentation part 4.2479302 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.11938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9414
0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4439.47461520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.03887719
PAW double counting = 3791.65991830 -3771.95587479
entropy T*S EENTRO = -0.05572817
eigenvalues EBANDS = -902.66199080
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.10601073 eV
energy without entropy = -119.05028256 energy(sigma->0) = -119.08743467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.7402646E+00 (-0.2163566E+00)
number of electron 69.0000124 magnetization
augmentation part 4.3082280 magnetization
Broyden mixing:
rms(total) = 0.53275E+00 rms(broyden)= 0.53269E+00
rms(prec ) = 0.64043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
0.9985 1.4925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4454.97312995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.84465046
PAW double counting = 4453.20954702 -4433.03853716
entropy T*S EENTRO = -0.05561779
eigenvalues EBANDS = -887.69606143
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.36574612 eV
energy without entropy = -118.31012832 energy(sigma->0) = -118.34720685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.3449752E+00 (-0.8323901E-01)
number of electron 69.0000125 magnetization
augmentation part 4.3165552 magnetization
Broyden mixing:
rms(total) = 0.18175E+00 rms(broyden)= 0.18168E+00
rms(prec ) = 0.24431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
2.1999 1.0221 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4479.33438729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 235.20925486
PAW double counting = 4924.54800467 -4904.22319490
entropy T*S EENTRO = -0.05548361
eigenvalues EBANDS = -864.50836739
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.02077091 eV
energy without entropy = -117.96528730 energy(sigma->0) = -118.00227637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.7641382E-01 (-0.1040363E-01)
number of electron 69.0000124 magnetization
augmentation part 4.2924014 magnetization
Broyden mixing:
rms(total) = 0.58586E-01 rms(broyden)= 0.58555E-01
rms(prec ) = 0.10538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
2.3361 1.5214 0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4495.52047160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.03166240
PAW double counting = 5096.34740706 -5075.97776197
entropy T*S EENTRO = -0.05537272
eigenvalues EBANDS = -849.11322301
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.94435709 eV
energy without entropy = -117.88898437 energy(sigma->0) = -117.92589952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.1191601E-01 (-0.2357625E-02)
number of electron 69.0000124 magnetization
augmentation part 4.2928120 magnetization
Broyden mixing:
rms(total) = 0.31533E-01 rms(broyden)= 0.31518E-01
rms(prec ) = 0.68826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
2.0989 2.0989 1.0270 1.0337 1.0337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4501.90464391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.22699870
PAW double counting = 5094.13169441 -5073.72410567
entropy T*S EENTRO = -0.05532076
eigenvalues EBANDS = -842.95046660
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.93244109 eV
energy without entropy = -117.87712033 energy(sigma->0) = -117.91400083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2576029E-02 (-0.1636662E-02)
number of electron 69.0000124 magnetization
augmentation part 4.2982414 magnetization
Broyden mixing:
rms(total) = 0.21557E-01 rms(broyden)= 0.21535E-01
rms(prec ) = 0.44343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
2.3438 2.3438 1.0248 1.0248 0.9841 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4507.44075143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.28875783
PAW double counting = 5046.35070369 -5025.93054487
entropy T*S EENTRO = -0.05529227
eigenvalues EBANDS = -837.49129281
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.93501711 eV
energy without entropy = -117.87972484 energy(sigma->0) = -117.91658636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2368455E-02 (-0.4783378E-03)
number of electron 69.0000124 magnetization
augmentation part 4.2951011 magnetization
Broyden mixing:
rms(total) = 0.12244E-01 rms(broyden)= 0.12238E-01
rms(prec ) = 0.27620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
2.9701 2.4252 1.3946 0.9602 0.9602 0.9997 0.9997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4510.72330359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.36054484
PAW double counting = 5041.44145067 -5021.02033454
entropy T*S EENTRO = -0.05526861
eigenvalues EBANDS = -834.28387709
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.93738557 eV
energy without entropy = -117.88211696 energy(sigma->0) = -117.91896270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.4722555E-02 (-0.2795750E-03)
number of electron 69.0000124 magnetization
augmentation part 4.2946024 magnetization
Broyden mixing:
rms(total) = 0.94275E-02 rms(broyden)= 0.94235E-02
rms(prec ) = 0.17489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
3.2749 2.4323 1.5686 0.9336 0.9405 0.9405 1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4513.51802902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.39657648
PAW double counting = 5036.51309983 -5016.08742069
entropy T*S EENTRO = -0.05526234
eigenvalues EBANDS = -831.53447514
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.94210812 eV
energy without entropy = -117.88684578 energy(sigma->0) = -117.92368734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3196484E-02 (-0.7056570E-04)
number of electron 69.0000124 magnetization
augmentation part 4.2933513 magnetization
Broyden mixing:
rms(total) = 0.59994E-02 rms(broyden)= 0.59968E-02
rms(prec ) = 0.11592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7545
4.8378 2.6160 2.2520 1.4020 0.9679 0.9679 0.8660 0.9404 0.9404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4514.53820419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.40421129
PAW double counting = 5039.17770865 -5018.75202942
entropy T*S EENTRO = -0.05525747
eigenvalues EBANDS = -830.52513621
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.94530461 eV
energy without entropy = -117.89004714 energy(sigma->0) = -117.92688545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3625496E-02 (-0.6951650E-04)
number of electron 69.0000124 magnetization
augmentation part 4.2933066 magnetization
Broyden mixing:
rms(total) = 0.30515E-02 rms(broyden)= 0.30504E-02
rms(prec ) = 0.55336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7459
5.4204 2.6856 2.3219 1.4112 0.9753 0.9753 0.9143 0.9143 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4515.45733007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.40240904
PAW double counting = 5046.72421421 -5026.29445866
entropy T*S EENTRO = -0.05525857
eigenvalues EBANDS = -829.61190880
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.94893010 eV
energy without entropy = -117.89367153 energy(sigma->0) = -117.93051058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1213751E-02 (-0.2039238E-04)
number of electron 69.0000124 magnetization
augmentation part 4.2931618 magnetization
Broyden mixing:
rms(total) = 0.23520E-02 rms(broyden)= 0.23503E-02
rms(prec ) = 0.41240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8137
6.1380 2.7941 2.4277 1.5418 1.4627 0.9300 0.9300 0.9659 0.9659 0.9993
0.7956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4515.61812434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.40293917
PAW double counting = 5047.69592986 -5027.26618634
entropy T*S EENTRO = -0.05525375
eigenvalues EBANDS = -829.45285120
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.95014386 eV
energy without entropy = -117.89489011 energy(sigma->0) = -117.93172594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1704740E-02 (-0.1980603E-04)
number of electron 69.0000124 magnetization
augmentation part 4.2935731 magnetization
Broyden mixing:
rms(total) = 0.13341E-02 rms(broyden)= 0.13336E-02
rms(prec ) = 0.21213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8847
6.9050 3.2355 2.4846 2.1512 1.3274 0.9260 0.9260 0.9870 0.9870 0.9291
0.9291 0.8284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4515.63832646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.39805558
PAW double counting = 5047.81608469 -5027.38706104
entropy T*S EENTRO = -0.05524503
eigenvalues EBANDS = -829.42875909
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.95184860 eV
energy without entropy = -117.89660357 energy(sigma->0) = -117.93343359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4219331E-03 (-0.5175047E-05)
number of electron 69.0000124 magnetization
augmentation part 4.2935147 magnetization
Broyden mixing:
rms(total) = 0.59964E-03 rms(broyden)= 0.59888E-03
rms(prec ) = 0.10587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8866
7.1943 3.4453 2.4958 2.2465 0.9353 0.9353 1.1542 1.1542 1.1265 1.1265
0.8386 0.9368 0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4515.63079497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.39671541
PAW double counting = 5047.35045209 -5026.92177707
entropy T*S EENTRO = -0.05524191
eigenvalues EBANDS = -829.43502683
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.95227053 eV
energy without entropy = -117.89702862 energy(sigma->0) = -117.93385656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2547322E-03 (-0.3696301E-05)
number of electron 69.0000124 magnetization
augmentation part 4.2933919 magnetization
Broyden mixing:
rms(total) = 0.41417E-03 rms(broyden)= 0.41387E-03
rms(prec ) = 0.63382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9580
7.4759 4.2207 2.5792 2.4952 1.8106 0.9426 0.9426 1.0896 1.0896 1.0372
1.0372 0.9266 0.9266 0.8388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4515.60949972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.39634483
PAW double counting = 5046.99252528 -5026.56368978
entropy T*S EENTRO = -0.05523882
eigenvalues EBANDS = -829.45636979
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.95252526 eV
energy without entropy = -117.89728644 energy(sigma->0) = -117.93411232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8355731E-04 (-0.1146083E-05)
number of electron 69.0000124 magnetization
augmentation part 4.2934036 magnetization
Broyden mixing:
rms(total) = 0.21954E-03 rms(broyden)= 0.21947E-03
rms(prec ) = 0.31033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9882
7.6774 4.7718 2.7668 2.5289 1.9962 1.2444 1.1166 1.1166 0.9423 0.9423
1.0049 1.0049 0.9330 0.9330 0.8443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4515.60644169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.39614709
PAW double counting = 5046.77726304 -5026.34838315
entropy T*S EENTRO = -0.05523748
eigenvalues EBANDS = -829.45935937
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.95260882 eV
energy without entropy = -117.89737134 energy(sigma->0) = -117.93419633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1920450E-04 (-0.3753480E-06)
number of electron 69.0000124 magnetization
augmentation part 4.2934397 magnetization
Broyden mixing:
rms(total) = 0.82229E-04 rms(broyden)= 0.82098E-04
rms(prec ) = 0.12790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0131
7.7190 5.1525 2.6779 2.6779 2.2661 1.6894 1.1835 1.1835 0.9390 0.9390
1.0620 0.9900 0.9900 0.8409 0.9495 0.9495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4515.60464399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.39603475
PAW double counting = 5046.78982045 -5026.36088247
entropy T*S EENTRO = -0.05523703
eigenvalues EBANDS = -829.46112248
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.95262802 eV
energy without entropy = -117.89739100 energy(sigma->0) = -117.93421568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6722387E-05 (-0.1320386E-06)
number of electron 69.0000124 magnetization
augmentation part 4.2934397 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 17.03032456
Ewald energy TEWEN = 1289.81980643
-Hartree energ DENC = -4515.60710808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.39611876
PAW double counting = 5046.87530990 -5026.44639191
entropy T*S EENTRO = -0.05523677
eigenvalues EBANDS = -829.45872939
atomic energy EATOM = 3663.49327176
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.95263475 eV
energy without entropy = -117.89739798 energy(sigma->0) = -117.93422249
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8526 2 -79.0395 3 -79.5620 4 -80.2753 5 -79.8510
6 -80.1734 7 -79.9367 8 -95.1317 9 -94.7448 10 -58.7423
11 -58.8837 12 -41.1846 13 -41.2170 14 -41.1166 15 -41.3013
16 -41.2055 17 -41.3993 18 -42.2167 19 -39.4630 20 -43.2335
21 -43.3352 22 -42.9834
E-fermi : -2.8369 XC(G=0): -2.8414 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2589 2.00000
2 -24.0210 2.00000
3 -23.5360 2.00000
4 -23.2389 2.00000
5 -23.1547 2.00000
6 -22.7941 2.00000
7 -22.5061 2.00000
8 -16.1053 2.00000
9 -15.9141 2.00000
10 -12.7124 2.00000
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13 -10.9782 2.00000
14 -10.6629 2.00000
15 -10.5717 2.00000
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17 -9.9668 2.00000
18 -9.8869 2.00000
19 -9.7603 2.00000
20 -9.6874 2.00000
21 -8.5347 2.00000
22 -8.1968 2.00000
23 -8.0134 2.00000
24 -7.8923 2.00000
25 -7.7595 2.00000
26 -7.4612 2.00000
27 -7.1923 2.00000
28 -6.8074 2.00000
29 -6.6980 2.00000
30 -6.5105 2.00000
31 -6.4070 2.00000
32 -6.2638 2.00000
33 -6.1640 2.00000
34 -5.7020 2.00000
35 -2.8545 1.14765
36 -1.3935 -0.00000
37 -0.2408 -0.00000
38 0.1653 -0.00000
39 0.3845 -0.00000
40 0.7841 -0.00000
41 0.9792 -0.00000
42 1.1872 -0.00000
43 1.2294 -0.00000
44 1.6254 -0.00000
45 1.6875 -0.00000
46 1.9067 -0.00000
47 1.9449 -0.00000
48 1.9663 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2592 2.00000
2 -24.0215 2.00000
3 -23.5365 2.00000
4 -23.2396 2.00000
5 -23.1552 2.00000
6 -22.7946 2.00000
7 -22.5066 2.00000
8 -16.1056 2.00000
9 -15.9143 2.00000
10 -12.7123 2.00000
11 -12.3447 2.00000
12 -11.1696 2.00000
13 -10.9788 2.00000
14 -10.6658 2.00000
15 -10.5700 2.00000
16 -10.4157 2.00000
17 -9.9711 2.00000
18 -9.8942 2.00000
19 -9.7530 2.00000
20 -9.6885 2.00000
21 -8.5330 2.00000
22 -8.1972 2.00000
23 -8.0178 2.00000
24 -7.8959 2.00000
25 -7.7567 2.00000
26 -7.4563 2.00000
27 -7.1960 2.00000
28 -6.8097 2.00000
29 -6.6980 2.00000
30 -6.5142 2.00000
31 -6.4088 2.00000
32 -6.2620 2.00000
33 -6.1633 2.00000
34 -5.7113 2.00000
35 -2.8204 0.86017
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37 -0.1811 -0.00000
38 0.2317 -0.00000
39 0.3506 -0.00000
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41 0.9751 -0.00000
42 1.1136 -0.00000
43 1.3213 -0.00000
44 1.5147 -0.00000
45 1.6787 -0.00000
46 1.7331 -0.00000
47 1.9540 -0.00000
48 1.9628 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2592 2.00000
2 -24.0215 2.00000
3 -23.5366 2.00000
4 -23.2395 2.00000
5 -23.1553 2.00000
6 -22.7945 2.00000
7 -22.5066 2.00000
8 -16.1056 2.00000
9 -15.9143 2.00000
10 -12.7124 2.00000
11 -12.3450 2.00000
12 -11.1696 2.00000
13 -10.9786 2.00000
14 -10.6626 2.00000
15 -10.5730 2.00000
16 -10.4183 2.00000
17 -9.9673 2.00000
18 -9.8882 2.00000
19 -9.7610 2.00000
20 -9.6859 2.00000
21 -8.5363 2.00000
22 -8.1986 2.00000
23 -8.0110 2.00000
24 -7.8947 2.00000
25 -7.7617 2.00000
26 -7.4615 2.00000
27 -7.1936 2.00000
28 -6.8095 2.00000
29 -6.6975 2.00000
30 -6.5113 2.00000
31 -6.4074 2.00000
32 -6.2650 2.00000
33 -6.1641 2.00000
34 -5.7062 2.00000
35 -2.8550 1.15219
36 -1.3549 -0.00000
37 -0.3366 -0.00000
38 0.2309 -0.00000
39 0.4542 -0.00000
40 0.5200 -0.00000
41 1.1790 -0.00000
42 1.1907 -0.00000
43 1.3370 -0.00000
44 1.5336 -0.00000
45 1.6372 -0.00000
46 1.7301 -0.00000
47 1.8111 -0.00000
48 2.1698 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2592 2.00000
2 -24.0215 2.00000
3 -23.5366 2.00000
4 -23.2395 2.00000
5 -23.1554 2.00000
6 -22.7944 2.00000
7 -22.5066 2.00000
8 -16.1056 2.00000
9 -15.9143 2.00000
10 -12.7129 2.00000
11 -12.3441 2.00000
12 -11.1692 2.00000
13 -10.9791 2.00000
14 -10.6639 2.00000
15 -10.5718 2.00000
16 -10.4181 2.00000
17 -9.9673 2.00000
18 -9.8873 2.00000
19 -9.7608 2.00000
20 -9.6877 2.00000
21 -8.5355 2.00000
22 -8.1977 2.00000
23 -8.0144 2.00000
24 -7.8932 2.00000
25 -7.7602 2.00000
26 -7.4615 2.00000
27 -7.1941 2.00000
28 -6.8084 2.00000
29 -6.6987 2.00000
30 -6.5117 2.00000
31 -6.4088 2.00000
32 -6.2652 2.00000
33 -6.1653 2.00000
34 -5.7030 2.00000
35 -2.8525 1.13156
36 -1.3665 -0.00000
37 -0.2918 -0.00000
38 0.1756 -0.00000
39 0.3889 -0.00000
40 0.8230 -0.00000
41 0.8530 -0.00000
42 1.1456 -0.00000
43 1.3528 -0.00000
44 1.5289 -0.00000
45 1.6949 -0.00000
46 1.8848 -0.00000
47 1.9399 -0.00000
48 2.0471 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2591 2.00000
2 -24.0215 2.00000
3 -23.5366 2.00000
4 -23.2395 2.00000
5 -23.1553 2.00000
6 -22.7947 2.00000
7 -22.5064 2.00000
8 -16.1056 2.00000
9 -15.9143 2.00000
10 -12.7120 2.00000
11 -12.3452 2.00000
12 -11.1699 2.00000
13 -10.9786 2.00000
14 -10.6646 2.00000
15 -10.5709 2.00000
16 -10.4162 2.00000
17 -9.9712 2.00000
18 -9.8947 2.00000
19 -9.7532 2.00000
20 -9.6865 2.00000
21 -8.5337 2.00000
22 -8.1979 2.00000
23 -8.0142 2.00000
24 -7.8974 2.00000
25 -7.7584 2.00000
26 -7.4556 2.00000
27 -7.1963 2.00000
28 -6.8110 2.00000
29 -6.6966 2.00000
30 -6.5139 2.00000
31 -6.4080 2.00000
32 -6.2620 2.00000
33 -6.1622 2.00000
34 -5.7143 2.00000
35 -2.8215 0.87003
36 -1.3930 -0.00000
37 -0.3166 -0.00000
38 0.1820 -0.00000
39 0.4677 -0.00000
40 0.6590 -0.00000
41 0.9497 -0.00000
42 1.1534 -0.00000
43 1.2477 -0.00000
44 1.4963 -0.00000
45 1.6416 -0.00000
46 1.8658 -0.00000
47 1.9270 -0.00000
48 2.0761 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2591 2.00000
2 -24.0215 2.00000
3 -23.5366 2.00000
4 -23.2395 2.00000
5 -23.1553 2.00000
6 -22.7945 2.00000
7 -22.5065 2.00000
8 -16.1056 2.00000
9 -15.9143 2.00000
10 -12.7124 2.00000
11 -12.3447 2.00000
12 -11.1695 2.00000
13 -10.9789 2.00000
14 -10.6628 2.00000
15 -10.5726 2.00000
16 -10.4187 2.00000
17 -9.9673 2.00000
18 -9.8880 2.00000
19 -9.7608 2.00000
20 -9.6857 2.00000
21 -8.5362 2.00000
22 -8.1986 2.00000
23 -8.0109 2.00000
24 -7.8948 2.00000
25 -7.7617 2.00000
26 -7.4609 2.00000
27 -7.1941 2.00000
28 -6.8094 2.00000
29 -6.6975 2.00000
30 -6.5111 2.00000
31 -6.4081 2.00000
32 -6.2648 2.00000
33 -6.1642 2.00000
34 -5.7060 2.00000
35 -2.8527 1.13286
36 -1.3356 -0.00000
37 -0.3245 -0.00000
38 0.2428 -0.00000
39 0.4573 -0.00000
40 0.5012 -0.00000
41 0.8932 -0.00000
42 1.2155 -0.00000
43 1.2981 -0.00000
44 1.5503 -0.00000
45 1.6679 -0.00000
46 1.7995 -0.00000
47 1.9411 -0.00000
48 2.0228 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2592 2.00000
2 -24.0215 2.00000
3 -23.5366 2.00000
4 -23.2394 2.00000
5 -23.1552 2.00000
6 -22.7945 2.00000
7 -22.5065 2.00000
8 -16.1056 2.00000
9 -15.9143 2.00000
10 -12.7124 2.00000
11 -12.3443 2.00000
12 -11.1694 2.00000
13 -10.9792 2.00000
14 -10.6657 2.00000
15 -10.5695 2.00000
16 -10.4161 2.00000
17 -9.9712 2.00000
18 -9.8939 2.00000
19 -9.7530 2.00000
20 -9.6884 2.00000
21 -8.5332 2.00000
22 -8.1970 2.00000
23 -8.0180 2.00000
24 -7.8960 2.00000
25 -7.7565 2.00000
26 -7.4557 2.00000
27 -7.1969 2.00000
28 -6.8097 2.00000
29 -6.6978 2.00000
30 -6.5139 2.00000
31 -6.4092 2.00000
32 -6.2619 2.00000
33 -6.1631 2.00000
34 -5.7114 2.00000
35 -2.8190 0.84849
36 -1.4183 -0.00000
37 -0.2397 -0.00000
38 0.2643 -0.00000
39 0.4999 -0.00000
40 0.6272 -0.00000
41 0.8663 -0.00000
42 0.9111 -0.00000
43 1.1515 -0.00000
44 1.5600 -0.00000
45 1.7090 -0.00000
46 1.9361 -0.00000
47 1.9629 -0.00000
48 2.1062 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2588 2.00000
2 -24.0211 2.00000
3 -23.5362 2.00000
4 -23.2391 2.00000
5 -23.1549 2.00000
6 -22.7942 2.00000
7 -22.5060 2.00000
8 -16.1054 2.00000
9 -15.9141 2.00000
10 -12.7117 2.00000
11 -12.3447 2.00000
12 -11.1693 2.00000
13 -10.9783 2.00000
14 -10.6640 2.00000
15 -10.5700 2.00000
16 -10.4162 2.00000
17 -9.9707 2.00000
18 -9.8940 2.00000
19 -9.7529 2.00000
20 -9.6859 2.00000
21 -8.5333 2.00000
22 -8.1972 2.00000
23 -8.0137 2.00000
24 -7.8970 2.00000
25 -7.7578 2.00000
26 -7.4546 2.00000
27 -7.1966 2.00000
28 -6.8101 2.00000
29 -6.6958 2.00000
30 -6.5127 2.00000
31 -6.4080 2.00000
32 -6.2609 2.00000
33 -6.1614 2.00000
34 -5.7132 2.00000
35 -2.8200 0.85705
36 -1.3705 -0.00000
37 -0.3069 -0.00000
38 0.2087 -0.00000
39 0.4828 -0.00000
40 0.7095 -0.00000
41 0.8256 -0.00000
42 1.0597 -0.00000
43 1.2252 -0.00000
44 1.3127 -0.00000
45 1.5372 -0.00000
46 1.7658 -0.00000
47 1.8793 -0.00000
48 2.1023 -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
13.692 -16.781 -0.047 0.013 0.048 0.059 -0.016 -0.060
-16.781 20.595 0.060 -0.017 -0.061 -0.075 0.021 0.077
-0.047 0.060 -10.375 -0.029 -0.018 12.841 0.038 0.024
0.013 -0.017 -0.029 -10.309 -0.041 0.038 12.753 0.055
0.048 -0.061 -0.018 -0.041 -10.362 0.024 0.055 12.824
0.059 -0.075 12.841 0.038 0.024 -15.820 -0.052 -0.033
-0.016 0.021 0.038 12.753 0.055 -0.052 -15.700 -0.074
-0.060 0.077 0.024 0.055 12.824 -0.033 -0.074 -15.796
total augmentation occupancy for first ion, spin component: 1
2.684 0.387 0.119 -0.031 -0.126 0.050 -0.013 -0.052
0.387 0.095 0.161 -0.046 -0.167 0.029 -0.007 -0.030
0.119 0.161 2.087 0.007 0.016 0.285 0.034 0.024
-0.031 -0.046 0.007 2.093 -0.013 0.034 0.213 0.043
-0.126 -0.167 0.016 -0.013 2.069 0.024 0.043 0.266
0.050 0.029 0.285 0.034 0.024 0.044 0.009 0.006
-0.013 -0.007 0.034 0.213 0.043 0.009 0.025 0.011
-0.052 -0.030 0.024 0.043 0.266 0.006 0.011 0.039
------------------------ aborting loop because EDIFF is reached ----------------------------------------
DFT-D2 method for vdW energy calculation
-------------------------------------------------------------------
Parameters of vdW forcefield:
C6(Jnm^6/mol) R0(A)
-----------------------------
O 0.700 1.342
Si 9.230 1.716
C 1.750 1.452
H 0.140 1.001
vdW correction parametrized for the method
IVDW = 1
VDW_RADIUS = 50.000 A
VDW_S6 = 0.750
VDW_SR = 1.000
VDW_D = 20.000
LVDW_EWALD = F
Number of pair interactions contributing to vdW energy: 131059
Edisp (eV): -0.43263
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 756.95860 710.40403 -177.54668 434.22606 307.38356 444.83869
Hartree 1771.25455 1721.39650 1022.96013 356.86251 217.98060 351.43225
E(xc) -295.31636 -295.52501 -296.29284 0.03871 0.43350 0.22292
Local -3343.90161 -3256.58688 -1700.50944 -794.21292 -511.96996 -791.55989
n-local -140.75977 -141.53497 -144.21611 1.07807 1.09719 1.29466
augment 34.31000 35.17512 37.30831 0.27517 -0.88207 -0.33515
Kinetic 1172.86073 1184.05775 1217.18886 2.89230 -13.92494 -5.64087
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.26936 -0.12922 -0.18363 -0.06697 0.03130 -0.07721
-------------------------------------------------------------------------------------
Total -27.83290 -25.71236 -24.26108 1.09295 0.14919 0.17541
in kB -44.59325 -41.19576 -38.87055 1.75110 0.23902 0.28103
external pressure = -41.55 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.174E+03 0.174E+03 -.498E+02 0.193E+03 -.192E+03 0.551E+02 -.221E+02 0.215E+02 -.627E+01 0.389E-04 -.391E-04 -.222E-05
0.882E+02 -.241E+03 0.168E+02 -.994E+02 0.268E+03 -.239E+01 0.137E+02 -.294E+02 -.134E+02 0.180E-03 0.494E-04 -.932E-04
-.170E+02 -.124E+02 -.252E+03 0.430E+02 0.106E+00 0.273E+03 -.276E+02 0.131E+02 -.236E+02 0.231E-03 0.107E-03 0.963E-04
-.176E+03 0.515E+02 0.692E+02 0.190E+03 -.710E+02 -.856E+02 -.165E+02 0.194E+02 0.172E+02 -.202E-04 0.156E-03 -.413E-05
0.175E+03 0.515E+02 -.170E+03 -.186E+03 -.198E+02 0.183E+03 0.123E+02 -.340E+02 -.155E+02 -.755E-05 0.116E-03 0.136E-03
-.206E+02 -.793E+02 0.167E+03 0.414E+02 0.991E+02 -.171E+03 -.214E+02 -.229E+02 0.546E+01 0.259E-04 0.152E-04 -.982E-04
0.227E+02 0.212E+03 0.114E+03 -.541E+02 -.226E+03 -.123E+03 0.337E+02 0.164E+02 0.987E+01 0.134E-03 -.981E-04 -.143E-03
0.609E+01 0.746E+02 0.344E+01 -.612E+01 -.757E+02 -.323E+01 0.313E+00 0.494E+00 0.259E+00 -.769E-04 0.274E-04 -.855E-04
-.404E+02 -.521E+01 -.411E+02 0.375E+02 0.763E+01 0.402E+02 0.163E+01 -.208E+01 0.920E+00 0.990E-04 0.259E-03 0.225E-04
-.819E+02 -.162E+03 -.432E+02 0.828E+02 0.168E+03 0.454E+02 -.114E+01 -.672E+01 -.229E+01 -.145E-04 0.286E-03 0.126E-03
0.156E+03 -.267E+01 0.130E+03 -.162E+03 0.172E+01 -.133E+03 0.648E+01 0.104E+01 0.292E+01 -.184E-03 0.848E-04 -.105E-03
0.212E+02 -.619E+02 0.233E+02 -.253E+02 0.654E+02 -.262E+02 0.391E+01 -.344E+01 0.268E+01 0.443E-04 0.531E-05 0.311E-04
-.631E+02 -.403E+02 0.640E+01 0.687E+02 0.420E+02 -.773E+01 -.537E+01 -.200E+01 0.115E+01 -.609E-04 0.781E-05 0.164E-04
-.100E+02 -.292E+02 -.704E+02 0.913E+01 0.294E+02 0.764E+02 0.889E+00 -.205E+00 -.580E+01 0.125E-04 0.382E-04 -.118E-04
0.220E+02 0.507E+02 0.564E+02 -.216E+02 -.559E+02 -.598E+02 -.226E+00 0.494E+01 0.314E+01 -.178E-04 0.454E-04 -.833E-05
0.687E+02 0.338E+01 -.188E+02 -.730E+02 -.384E+01 0.232E+02 0.414E+01 0.526E+00 -.419E+01 -.285E-05 0.419E-04 -.602E-04
0.342E+02 -.472E+02 0.540E+02 -.355E+02 0.518E+02 -.576E+02 0.153E+01 -.439E+01 0.354E+01 -.295E-04 -.100E-04 0.140E-04
0.860E+01 -.182E+02 0.718E+02 -.986E+01 0.163E+02 -.755E+02 0.134E+01 0.253E+01 0.529E+01 0.211E-04 0.348E-04 -.149E-05
-.422E+02 0.114E+02 0.379E+01 0.419E+02 -.116E+02 -.382E+01 -.171E+00 0.103E+00 0.243E-01 -.328E-05 0.325E-04 -.858E-05
0.393E+02 0.879E+02 -.340E+02 -.401E+02 -.912E+02 0.346E+02 0.161E+01 0.589E+01 -.117E+01 0.100E-04 0.352E-04 0.135E-04
-.809E+02 0.445E+02 0.267E+02 0.842E+02 -.455E+02 -.272E+02 -.591E+01 0.180E+01 0.877E+00 0.617E-04 -.275E-04 -.251E-04
0.765E+02 -.418E+02 -.430E+02 -.796E+02 0.433E+02 0.435E+02 0.556E+01 -.260E+01 -.108E+01 0.243E-04 0.108E-04 0.143E-04
-----------------------------------------------------------------------------------------------
0.132E+02 0.200E+02 0.200E+02 0.284E-13 -.568E-13 -.711E-13 -.132E+02 -.200E+02 -.200E+02 0.465E-03 0.118E-02 -.177E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.83368 3.97261 5.30720 -2.790009 2.634859 -0.998175
4.71472 6.73432 4.83799 2.532315 -2.108686 1.049232
5.63244 5.93640 7.58252 -1.569854 0.837003 -2.918467
7.64621 6.37663 5.39524 -1.595318 -0.187596 0.843486
2.89236 3.52301 5.78883 1.781145 -2.281871 -2.236535
3.79864 4.96944 3.31088 -0.494992 -3.078404 1.160845
4.30073 2.02208 3.60334 2.256765 2.326297 1.454559
4.20547 3.62552 4.50322 0.273774 -0.636809 0.463944
5.95358 5.75567 5.77961 -1.246910 0.341494 0.010386
7.79120 7.79159 5.88164 -0.348437 -0.635686 -0.062997
2.46166 4.69867 2.67968 0.843769 0.090277 0.482088
7.05980 8.42502 5.38038 -0.272856 0.091127 -0.229642
8.79673 8.15137 5.65836 0.262957 -0.294137 -0.198012
7.62455 7.82573 6.95836 -0.020699 -0.033823 0.312896
2.51251 3.77713 2.09942 0.123321 -0.265359 -0.200539
1.70534 4.59667 3.45798 -0.235131 0.062424 0.287384
2.19623 5.52733 2.02208 0.233986 0.305156 -0.045066
4.50455 6.25128 3.93386 0.071762 0.644411 1.592145
9.24820 5.92922 5.27533 -0.391851 -0.077218 -0.002104
2.64817 2.51449 5.95842 0.770388 2.602099 -0.567999
5.30769 1.75380 3.47321 -2.580332 0.840749 0.405840
4.68996 6.37641 7.72647 2.396207 -1.176306 -0.603268
-----------------------------------------------------------------------------------
total drift: 0.013316 0.000578 -0.005016
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -118.3852682845 eV
energy without entropy= -118.3300315187 energy(sigma->0) = -118.36685603
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1677874E+01 (-0.1073576E+03)
number of electron 68.9999994 magnetization
augmentation part 4.6717442 magnetization
free energy = -0.116274754410E+03 energy without entropy= -0.116218662839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.4102362E+01 (-0.4337842E+01)
number of electron 68.9999994 magnetization
augmentation part 4.8046989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7785
0.7785
free energy = -0.120377116216E+03 energy without entropy= -0.120321047597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.5102693E+00 (-0.1321848E+00)
number of electron 68.9999995 magnetization
augmentation part 4.6823042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1205
1.1205 1.1205
free energy = -0.119866846878E+03 energy without entropy= -0.119810830684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.1355336E+00 (-0.5672178E-01)
number of electron 68.9999995 magnetization
augmentation part 4.6217579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
0.8798 1.4578 1.4578
free energy = -0.119731313281E+03 energy without entropy= -0.119675346299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.2219712E-02 (-0.7545028E-02)
number of electron 68.9999995 magnetization
augmentation part 4.6377705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
2.2637 1.0645 1.0645 0.8756
free energy = -0.119729093569E+03 energy without entropy= -0.119673126428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1499086E-03 (-0.1675362E-02)
number of electron 68.9999995 magnetization
augmentation part 4.6280531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
2.3846 0.9035 0.9035 1.1980 1.1980
free energy = -0.119728943661E+03 energy without entropy= -0.119672992362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5753892E-03 (-0.1658521E-03)
number of electron 68.9999995 magnetization
augmentation part 4.6261510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
2.6598 1.5352 1.5352 0.9219 0.9219 0.8248
free energy = -0.119729519050E+03 energy without entropy= -0.119673569909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.6455570E-03 (-0.3819526E-04)
number of electron 68.9999995 magnetization
augmentation part 4.6262743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
2.5191 1.9168 1.2978 1.0023 1.0023 0.9050 0.9050
free energy = -0.119730164607E+03 energy without entropy= -0.119674217090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4777601E-03 (-0.4368139E-04)
number of electron 68.9999995 magnetization
augmentation part 4.6280681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
2.5220 2.2949 1.1828 1.1828 0.9683 0.9683 0.8456 0.8456
free energy = -0.119730642367E+03 energy without entropy= -0.119674693757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.5618810E-03 (-0.8550015E-05)
number of electron 68.9999995 magnetization
augmentation part 4.6281280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.9774 2.5588 1.4932 1.4932 1.0055 1.0055 0.9211 0.9211 0.8211
free energy = -0.119731204248E+03 energy without entropy= -0.119675254958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4363099E-03 (-0.7749412E-05)
number of electron 68.9999995 magnetization
augmentation part 4.6278276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
4.2715 2.5331 1.9135 0.9884 0.9884 1.1931 1.0965 1.0965 0.8768 0.8768
free energy = -0.119731640558E+03 energy without entropy= -0.119675690764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1966035E-03 (-0.3739204E-05)
number of electron 68.9999995 magnetization
augmentation part 4.6274172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
4.6957 2.4737 1.8917 1.3995 1.3995 1.0379 1.0379 0.9537 0.9537 0.8632
0.8632
free energy = -0.119731837161E+03 energy without entropy= -0.119675887448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9998972E-04 (-0.9437962E-06)
number of electron 68.9999995 magnetization
augmentation part 4.6275125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6966
5.4375 2.6272 2.2324 1.8653 1.2969 1.0077 1.0077 1.0391 1.0391 1.0486
0.8789 0.8789
free energy = -0.119731937151E+03 energy without entropy= -0.119675987368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.8109583E-04 (-0.1087650E-05)
number of electron 68.9999995 magnetization
augmentation part 4.6275914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8081
6.4425 3.0641 2.4103 1.7458 1.7458 1.2007 1.0798 1.0798 0.9873 0.9873
1.0209 0.8704 0.8704
free energy = -0.119732018247E+03 energy without entropy= -0.119676068449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2935976E-04 (-0.3730856E-06)
number of electron 68.9999995 magnetization
augmentation part 4.6275674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8340
6.7820 3.3092 2.5283 1.8981 1.8981 1.2388 1.2388 1.0670 1.0670 0.9763
0.9763 0.8736 0.8736 0.9491
free energy = -0.119732047607E+03 energy without entropy= -0.119676097984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9041327E-05 (-0.1262020E-06)
number of electron 68.9999995 magnetization
augmentation part 4.6275674 magnetization
free energy = -0.119732056648E+03 energy without entropy= -0.119676107141E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7327 2 -79.4358 3 -79.8475 4 -79.9805 5 -79.9729
6 -79.9771 7 -80.0190 8 -94.4785 9 -94.2871 10 -58.7040
11 -58.8032 12 -40.8803 13 -40.8175 14 -40.8478 15 -40.7714
16 -40.6954 17 -41.0234 18 -43.0808 19 -39.1433 20 -46.1636
21 -46.1984 22 -46.0364
E-fermi : -2.7317 XC(G=0): -2.7644 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1556 2.00000
2 -24.8173 2.00000
3 -24.6307 2.00000
4 -24.3954 2.00000
5 -23.9972 2.00000
6 -23.6369 2.00000
7 -23.1643 2.00000
8 -15.8725 2.00000
9 -15.6565 2.00000
10 -13.9103 2.00000
11 -13.4563 2.00000
12 -12.5371 2.00000
13 -12.0063 2.00000
14 -11.2376 2.00000
15 -11.0545 2.00000
16 -10.6259 2.00000
17 -10.0369 2.00000
18 -9.8006 2.00000
19 -9.7448 2.00000
20 -9.6463 2.00000
21 -8.6093 2.00000
22 -8.1938 2.00000
23 -8.0993 2.00000
24 -7.9925 2.00000
25 -7.6568 2.00000
26 -7.4402 2.00000
27 -7.2803 2.00000
28 -7.0069 2.00000
29 -6.9569 2.00000
30 -6.7094 2.00000
31 -6.6167 2.00000
32 -6.5616 2.00000
33 -5.9415 2.00000
34 -5.8028 2.00000
35 -2.7427 1.09264
36 -0.4413 -0.00000
37 0.4128 -0.00000
38 0.8033 -0.00000
39 1.0570 -0.00000
40 1.1212 -0.00000
41 1.2691 -0.00000
42 1.6738 -0.00000
43 1.7578 -0.00000
44 2.0881 -0.00000
45 2.2268 -0.00000
46 2.2948 -0.00000
47 2.3860 -0.00000
48 2.4561 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1562 2.00000
2 -24.8178 2.00000
3 -24.6313 2.00000
4 -24.3960 2.00000
5 -23.9977 2.00000
6 -23.6372 2.00000
7 -23.1648 2.00000
8 -15.8728 2.00000
9 -15.6567 2.00000
10 -13.9106 2.00000
11 -13.4569 2.00000
12 -12.5377 2.00000
13 -12.0067 2.00000
14 -11.2384 2.00000
15 -11.0565 2.00000
16 -10.6243 2.00000
17 -10.0373 2.00000
18 -9.8129 2.00000
19 -9.7357 2.00000
20 -9.6463 2.00000
21 -8.6088 2.00000
22 -8.1953 2.00000
23 -8.0993 2.00000
24 -7.9937 2.00000
25 -7.6577 2.00000
26 -7.4462 2.00000
27 -7.2758 2.00000
28 -7.0080 2.00000
29 -6.9550 2.00000
30 -6.7123 2.00000
31 -6.6216 2.00000
32 -6.5580 2.00000
33 -5.9380 2.00000
34 -5.8149 2.00000
35 -2.7215 0.91348
36 -0.4670 -0.00000
37 0.4760 -0.00000
38 0.6805 -0.00000
39 0.9105 -0.00000
40 1.3175 -0.00000
41 1.3978 -0.00000
42 1.6506 -0.00000
43 1.6967 -0.00000
44 1.8263 -0.00000
45 1.8540 -0.00000
46 2.3170 -0.00000
47 2.4183 -0.00000
48 2.5740 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1562 2.00000
2 -24.8179 2.00000
3 -24.6313 2.00000
4 -24.3958 2.00000
5 -23.9979 2.00000
6 -23.6373 2.00000
7 -23.1648 2.00000
8 -15.8728 2.00000
9 -15.6567 2.00000
10 -13.9105 2.00000
11 -13.4570 2.00000
12 -12.5378 2.00000
13 -12.0069 2.00000
14 -11.2386 2.00000
15 -11.0552 2.00000
16 -10.6259 2.00000
17 -10.0373 2.00000
18 -9.8010 2.00000
19 -9.7456 2.00000
20 -9.6464 2.00000
21 -8.6105 2.00000
22 -8.1918 2.00000
23 -8.1019 2.00000
24 -7.9939 2.00000
25 -7.6585 2.00000
26 -7.4433 2.00000
27 -7.2787 2.00000
28 -7.0085 2.00000
29 -6.9572 2.00000
30 -6.7085 2.00000
31 -6.6175 2.00000
32 -6.5644 2.00000
33 -5.9409 2.00000
34 -5.8070 2.00000
35 -2.7432 1.09758
36 -0.3330 -0.00000
37 0.1966 -0.00000
38 0.7431 -0.00000
39 1.1330 -0.00000
40 1.2256 -0.00000
41 1.4809 -0.00000
42 1.6492 -0.00000
43 1.7531 -0.00000
44 1.8354 -0.00000
45 1.9848 -0.00000
46 2.0202 -0.00000
47 2.3411 -0.00000
48 2.4620 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1563 2.00000
2 -24.8179 2.00000
3 -24.6313 2.00000
4 -24.3959 2.00000
5 -23.9978 2.00000
6 -23.6372 2.00000
7 -23.1648 2.00000
8 -15.8727 2.00000
9 -15.6567 2.00000
10 -13.9107 2.00000
11 -13.4567 2.00000
12 -12.5377 2.00000
13 -12.0073 2.00000
14 -11.2384 2.00000
15 -11.0549 2.00000
16 -10.6264 2.00000
17 -10.0373 2.00000
18 -9.8008 2.00000
19 -9.7453 2.00000
20 -9.6470 2.00000
21 -8.6100 2.00000
22 -8.1946 2.00000
23 -8.0999 2.00000
24 -7.9935 2.00000
25 -7.6582 2.00000
26 -7.4414 2.00000
27 -7.2807 2.00000
28 -7.0076 2.00000
29 -6.9580 2.00000
30 -6.7106 2.00000
31 -6.6179 2.00000
32 -6.5629 2.00000
33 -5.9429 2.00000
34 -5.8037 2.00000
35 -2.7414 1.08214
36 -0.3221 -0.00000
37 0.2985 -0.00000
38 0.5469 -0.00000
39 1.1085 -0.00000
40 1.2907 -0.00000
41 1.3308 -0.00000
42 1.7047 -0.00000
43 1.7420 -0.00000
44 1.9127 -0.00000
45 1.9943 -0.00000
46 2.1637 -0.00000
47 2.2939 -0.00000
48 2.5313 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1563 2.00000
2 -24.8178 2.00000
3 -24.6313 2.00000
4 -24.3959 2.00000
5 -23.9978 2.00000
6 -23.6373 2.00000
7 -23.1647 2.00000
8 -15.8728 2.00000
9 -15.6567 2.00000
10 -13.9104 2.00000
11 -13.4570 2.00000
12 -12.5377 2.00000
13 -12.0066 2.00000
14 -11.2386 2.00000
15 -11.0566 2.00000
16 -10.6237 2.00000
17 -10.0372 2.00000
18 -9.8127 2.00000
19 -9.7359 2.00000
20 -9.6458 2.00000
21 -8.6094 2.00000
22 -8.1923 2.00000
23 -8.1012 2.00000
24 -7.9941 2.00000
25 -7.6588 2.00000
26 -7.4482 2.00000
27 -7.2729 2.00000
28 -7.0086 2.00000
29 -6.9545 2.00000
30 -6.7105 2.00000
31 -6.6209 2.00000
32 -6.5595 2.00000
33 -5.9362 2.00000
34 -5.8180 2.00000
35 -2.7220 0.91838
36 -0.3352 -0.00000
37 0.3414 -0.00000
38 0.5367 -0.00000
39 0.8683 -0.00000
40 1.2094 -0.00000
41 1.4005 -0.00000
42 1.7145 -0.00000
43 1.7753 -0.00000
44 1.9497 -0.00000
45 2.0983 -0.00000
46 2.2801 -0.00000
47 2.3286 -0.00000
48 2.3761 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1562 2.00000
2 -24.8178 2.00000
3 -24.6313 2.00000
4 -24.3959 2.00000
5 -23.9979 2.00000
6 -23.6372 2.00000
7 -23.1648 2.00000
8 -15.8728 2.00000
9 -15.6566 2.00000
10 -13.9104 2.00000
11 -13.4569 2.00000
12 -12.5377 2.00000
13 -12.0072 2.00000
14 -11.2387 2.00000
15 -11.0551 2.00000
16 -10.6258 2.00000
17 -10.0374 2.00000
18 -9.8010 2.00000
19 -9.7453 2.00000
20 -9.6463 2.00000
21 -8.6105 2.00000
22 -8.1917 2.00000
23 -8.1018 2.00000
24 -7.9937 2.00000
25 -7.6585 2.00000
26 -7.4435 2.00000
27 -7.2784 2.00000
28 -7.0083 2.00000
29 -6.9577 2.00000
30 -6.7084 2.00000
31 -6.6178 2.00000
32 -6.5644 2.00000
33 -5.9410 2.00000
34 -5.8068 2.00000
35 -2.7416 1.08328
36 -0.2653 -0.00000
37 0.3424 -0.00000
38 0.7044 -0.00000
39 0.7956 -0.00000
40 0.9676 -0.00000
41 1.3628 -0.00000
42 1.6820 -0.00000
43 1.8374 -0.00000
44 2.0140 -0.00000
45 2.0576 -0.00000
46 2.2191 -0.00000
47 2.3153 -0.00000
48 2.4335 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1561 2.00000
2 -24.8177 2.00000
3 -24.6315 2.00000
4 -24.3959 2.00000
5 -23.9978 2.00000
6 -23.6371 2.00000
7 -23.1648 2.00000
8 -15.8728 2.00000
9 -15.6567 2.00000
10 -13.9105 2.00000
11 -13.4567 2.00000
12 -12.5377 2.00000
13 -12.0069 2.00000
14 -11.2385 2.00000
15 -11.0564 2.00000
16 -10.6242 2.00000
17 -10.0374 2.00000
18 -9.8127 2.00000
19 -9.7357 2.00000
20 -9.6463 2.00000
21 -8.6088 2.00000
22 -8.1951 2.00000
23 -8.0995 2.00000
24 -7.9935 2.00000
25 -7.6581 2.00000
26 -7.4461 2.00000
27 -7.2757 2.00000
28 -7.0076 2.00000
29 -6.9550 2.00000
30 -6.7120 2.00000
31 -6.6218 2.00000
32 -6.5578 2.00000
33 -5.9380 2.00000
34 -5.8150 2.00000
35 -2.7204 0.90498
36 -0.3649 -0.00000
37 0.4645 -0.00000
38 0.7230 -0.00000
39 0.8196 -0.00000
40 0.8649 -0.00000
41 1.4209 -0.00000
42 1.5308 -0.00000
43 1.8152 -0.00000
44 1.8658 -0.00000
45 2.1796 -0.00000
46 2.3420 -0.00000
47 2.3579 -0.00000
48 2.4574 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1558 2.00000
2 -24.8172 2.00000
3 -24.6309 2.00000
4 -24.3956 2.00000
5 -23.9973 2.00000
6 -23.6368 2.00000
7 -23.1644 2.00000
8 -15.8727 2.00000
9 -15.6565 2.00000
10 -13.9101 2.00000
11 -13.4564 2.00000
12 -12.5370 2.00000
13 -12.0064 2.00000
14 -11.2384 2.00000
15 -11.0561 2.00000
16 -10.6232 2.00000
17 -10.0369 2.00000
18 -9.8123 2.00000
19 -9.7355 2.00000
20 -9.6453 2.00000
21 -8.6089 2.00000
22 -8.1917 2.00000
23 -8.1006 2.00000
24 -7.9934 2.00000
25 -7.6584 2.00000
26 -7.4478 2.00000
27 -7.2726 2.00000
28 -7.0076 2.00000
29 -6.9539 2.00000
30 -6.7094 2.00000
31 -6.6206 2.00000
32 -6.5585 2.00000
33 -5.9356 2.00000
34 -5.8169 2.00000
35 -2.7208 0.90753
36 -0.2655 -0.00000
37 0.4802 -0.00000
38 0.6572 -0.00000
39 0.8362 -0.00000
40 0.9810 -0.00000
41 1.0742 -0.00000
42 1.3331 -0.00000
43 1.4179 -0.00000
44 1.9363 -0.00000
45 2.0947 -0.00000
46 2.4873 -0.00000
47 2.6177 0.00000
48 2.7559 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
13.683 -16.767 -0.043 0.011 0.052 0.055 -0.014 -0.065
-16.767 20.576 0.055 -0.014 -0.066 -0.070 0.017 0.083
-0.043 0.055 -10.332 -0.038 -0.035 12.778 0.051 0.046
0.011 -0.014 -0.038 -10.272 -0.038 0.051 12.698 0.052
0.052 -0.066 -0.035 -0.038 -10.321 0.046 0.052 12.763
0.055 -0.070 12.778 0.051 0.046 -15.726 -0.069 -0.063
-0.014 0.017 0.051 12.698 0.052 -0.069 -15.617 -0.070
-0.065 0.083 0.046 0.052 12.763 -0.063 -0.070 -15.705
total augmentation occupancy for first ion, spin component: 1
2.834 0.476 0.122 -0.036 -0.165 0.051 -0.015 -0.068
0.476 0.115 0.144 -0.037 -0.176 0.026 -0.007 -0.034
0.122 0.144 2.248 0.032 0.032 0.326 0.048 0.044
-0.036 -0.037 0.032 2.183 0.036 0.048 0.247 0.049
-0.165 -0.176 0.032 0.036 2.220 0.045 0.049 0.306
0.051 0.026 0.326 0.048 0.045 0.054 0.013 0.012
-0.015 -0.007 0.048 0.247 0.049 0.013 0.032 0.013
-0.068 -0.034 0.044 0.049 0.306 0.012 0.013 0.047
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131030
Edisp (eV): -0.45532
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 870.02596 825.04649 -77.70929 478.03944 324.71497 470.55224
Hartree 1874.33287 1843.21326 1105.08680 402.73733 239.49046 379.12539
E(xc) -300.41484 -300.67988 -301.31141 0.06775 0.37812 0.15879
Local -3549.81237 -3491.68734 -1878.56116 -887.35358 -552.98497 -851.30598
n-local -150.86721 -151.21119 -150.13516 1.63239 0.85689 2.41583
augment 36.68941 37.97463 39.44660 0.14897 -0.79024 0.03717
Kinetic 1198.28718 1212.75286 1230.68617 -0.76572 -12.49765 -3.43581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.21772 -0.04760 -0.10935 -0.10487 0.00976 -0.06924
-------------------------------------------------------------------------------------
Total -4.94640 -7.60842 -15.57648 -5.59830 -0.82267 -2.52162
in kB -7.92501 -12.19004 -24.95628 -8.96947 -1.31806 -4.04007
external pressure = -15.02 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.192E+03 0.175E+03 -.552E+02 0.213E+03 -.192E+03 0.596E+02 -.224E+02 0.191E+02 -.460E+01 -.252E-03 0.380E-03 -.867E-04
0.103E+03 -.260E+03 0.468E+02 -.114E+03 0.290E+03 -.342E+02 0.112E+02 -.293E+02 -.126E+02 0.185E-03 -.191E-03 0.376E-03
-.230E+02 -.140E+02 -.275E+03 0.620E+02 -.306E+01 0.291E+03 -.313E+02 0.136E+02 -.193E+02 -.219E-03 0.522E-03 -.278E-03
-.194E+03 0.521E+02 0.629E+02 0.210E+03 -.733E+02 -.794E+02 -.176E+02 0.209E+02 0.171E+02 -.151E-03 0.197E-03 -.102E-04
0.190E+03 0.544E+02 -.178E+03 -.195E+03 -.105E+02 0.185E+03 0.925E+01 -.363E+02 -.103E+02 0.229E-03 0.443E-03 -.885E-05
-.121E+02 -.887E+02 0.174E+03 0.364E+02 0.109E+03 -.177E+03 -.240E+02 -.208E+02 0.449E+01 -.252E-03 0.178E-04 0.116E-03
0.183E+02 0.234E+03 0.124E+03 -.618E+02 -.241E+03 -.129E+03 0.360E+02 0.108E+02 0.763E+01 0.194E-04 0.362E-03 -.244E-03
0.582E+01 0.761E+02 -.212E-01 -.577E+01 -.775E+02 -.318E+00 0.228E+00 0.132E+01 0.275E+00 0.121E-04 0.257E-03 0.462E-04
-.677E+02 0.234E+01 -.532E+02 0.611E+02 0.153E+01 0.504E+02 0.720E+01 -.457E+01 0.288E+01 -.265E-04 0.166E-03 -.167E-03
-.940E+02 -.170E+03 -.421E+02 0.952E+02 0.177E+03 0.443E+02 -.136E+01 -.631E+01 -.206E+01 -.158E-03 -.406E-03 -.781E-05
0.169E+03 -.188E+02 0.145E+03 -.176E+03 0.176E+02 -.148E+03 0.610E+01 0.135E+00 0.304E+01 0.142E-03 0.684E-04 0.158E-03
0.186E+02 -.633E+02 0.233E+02 -.220E+02 0.663E+02 -.257E+02 0.356E+01 -.334E+01 0.251E+01 -.227E-04 -.799E-04 0.473E-04
-.621E+02 -.394E+02 0.649E+01 0.663E+02 0.405E+02 -.757E+01 -.488E+01 -.188E+01 0.102E+01 -.220E-04 -.677E-04 0.376E-04
-.123E+02 -.308E+02 -.703E+02 0.116E+02 0.311E+02 0.756E+02 0.739E+00 -.323E+00 -.552E+01 -.262E-04 -.775E-05 -.234E-05
0.243E+02 0.490E+02 0.582E+02 -.244E+02 -.530E+02 -.609E+02 -.681E-01 0.448E+01 0.293E+01 0.204E-04 0.378E-04 0.179E-04
0.704E+02 0.153E+01 -.163E+02 -.741E+02 -.189E+01 0.196E+02 0.394E+01 0.483E+00 -.370E+01 0.393E-04 0.427E-04 -.169E-04
0.338E+02 -.467E+02 0.532E+02 -.346E+02 0.504E+02 -.559E+02 0.162E+01 -.389E+01 0.330E+01 0.176E-05 -.246E-04 0.301E-04
0.256E+02 -.226E+02 0.821E+02 -.280E+02 0.201E+02 -.879E+02 0.257E+01 0.237E+01 0.648E+01 0.215E-04 -.169E-04 0.117E-03
-.409E+02 0.108E+02 0.416E+01 0.408E+02 -.110E+02 -.420E+01 -.558E-01 0.641E-01 0.203E-01 -.570E-04 0.741E-04 -.302E-04
0.571E+02 0.104E+03 -.516E+02 -.641E+02 -.122E+03 0.575E+02 0.437E+01 0.108E+02 -.375E+01 0.770E-04 0.117E-03 -.111E-05
-.960E+02 0.662E+02 0.385E+02 0.114E+03 -.742E+02 -.428E+02 -.108E+02 0.505E+01 0.269E+01 -.243E-04 0.336E-04 -.221E-04
0.931E+02 -.487E+02 -.646E+02 -.111E+03 0.566E+02 0.707E+02 0.105E+02 -.482E+01 -.392E+01 -.352E-04 0.625E-04 -.310E-04
-----------------------------------------------------------------------------------------------
0.151E+02 0.223E+02 0.114E+02 -.284E-13 0.924E-13 0.000E+00 -.151E+02 -.224E+02 -.114E+02 -.499E-03 0.199E-02 0.400E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.69908 4.09972 5.25904 -1.283591 1.491967 -0.202005
4.83689 6.63260 4.88861 0.097880 0.579349 -0.017378
5.55670 5.97678 7.44173 7.765379 -3.461499 -4.190138
7.56925 6.36758 5.43593 -1.550744 -0.357742 0.659485
2.97829 3.41293 5.68093 4.130420 7.641902 -3.792171
3.77476 4.82093 3.36688 0.387459 -0.895158 1.007853
4.40960 2.13430 3.67351 -7.418203 4.564853 2.753160
4.21867 3.59480 4.52560 0.266433 -0.121164 -0.071900
5.89342 5.77215 5.78011 0.631708 -0.694322 0.125774
7.77439 7.76093 5.87860 -0.174019 0.313683 0.146945
2.50237 4.70303 2.70293 -0.991361 -1.062724 -0.046304
7.04664 8.42942 5.36931 0.125908 -0.259323 0.107432
8.80941 8.13718 5.64881 -0.601508 -0.786715 -0.069802
7.62355 7.82409 6.97346 0.019771 0.014748 -0.173438
2.51846 3.76433 2.08975 -0.111774 0.455699 0.198749
1.69400 4.59968 3.47184 0.274097 0.111679 -0.379141
2.20752 5.54205 2.01991 0.830682 -0.142090 0.583419
4.50801 6.28237 4.01067 0.109499 -0.126381 0.695817
9.22930 5.92549 5.27523 -0.127596 -0.196823 -0.022366
2.68534 2.64003 5.93102 -2.568525 -7.216068 2.161421
5.18321 1.79436 3.49279 7.159050 -2.953705 -1.590114
4.80556 6.31966 7.69736 -6.970965 3.099836 2.114703
-----------------------------------------------------------------------------------
total drift: 0.014097 -0.020683 0.015360
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -120.1873739255 eV
energy without entropy= -120.1314244184 energy(sigma->0) = -120.16872409
d Force = 0.1226212E+01[-0.287E+01, 0.532E+01] d Energy = 0.1802106E+01-0.576E+00
d Force =-0.3273356E+03[-0.347E+03,-0.307E+03] d Ewald =-0.3275472E+03 0.212E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -1.802106 1 .order -1.226212 -5.318551 2.866127
(g-gl).g = 0.532E+01 g.g = 0.532E+01 gl.gl = 0.000E+00
g(Force) = 0.532E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.73253 (harmonic = 0.64982) maximal distance =0.09311426
next E = -120.559651 (d E = -2.17438)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2680591E+00 (-0.7917296E+01)
number of electron 68.9999907 magnetization
augmentation part 4.5086380 magnetization
free energy = -0.120000106699E+03 energy without entropy= -0.119944317228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1283297E+00 (-0.2374936E+00)
number of electron 68.9999906 magnetization
augmentation part 4.5526869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9555
0.9555
free energy = -0.120128436388E+03 energy without entropy= -0.120072602647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.2053658E-01 (-0.6669049E-02)
number of electron 68.9999906 magnetization
augmentation part 4.5406464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
1.0418 1.6271
free energy = -0.120107899805E+03 energy without entropy= -0.120052077834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.5355399E-02 (-0.3150694E-02)
number of electron 68.9999907 magnetization
augmentation part 4.5278703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3729
2.1848 0.9670 0.9670
free energy = -0.120102544406E+03 energy without entropy= -0.120046720576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6995609E-03 (-0.6456925E-03)
number of electron 68.9999906 magnetization
augmentation part 4.5323279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
2.2522 0.8890 0.8890 0.7593
free energy = -0.120103243967E+03 energy without entropy= -0.120047416600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1197535E-03 (-0.2376657E-04)
number of electron 68.9999906 magnetization
augmentation part 4.5324866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
2.3222 1.4127 1.1689 1.0049 1.0049
free energy = -0.120103363721E+03 energy without entropy= -0.120047536715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.3002959E-03 (-0.3203808E-04)
number of electron 68.9999906 magnetization
augmentation part 4.5338811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
2.4695 1.8616 1.0162 1.0162 1.0122 0.6825
free energy = -0.120103664017E+03 energy without entropy= -0.120047836002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1290321E-03 (-0.6580140E-05)
number of electron 68.9999906 magnetization
augmentation part 4.5336910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
2.3915 1.8449 1.0509 1.0509 0.9607 0.9390 0.9390
free energy = -0.120103793049E+03 energy without entropy= -0.120047965863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1119498E-03 (-0.3196804E-05)
number of electron 68.9999906 magnetization
augmentation part 4.5333770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
2.6691 1.9120 1.1564 1.1564 0.9633 0.9633 0.9905 0.9905
free energy = -0.120103904998E+03 energy without entropy= -0.120048079135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1413266E-03 (-0.1823718E-05)
number of electron 68.9999906 magnetization
augmentation part 4.5334433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
2.5931 2.5931 1.5514 1.0718 1.0718 1.1421 0.8742 0.9688 0.9688
free energy = -0.120104046325E+03 energy without entropy= -0.120048221084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7458948E-04 (-0.1047002E-05)
number of electron 68.9999906 magnetization
augmentation part 4.5333981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
3.6318 2.4873 1.5943 1.0484 1.0484 1.2195 1.2195 0.9394 0.9813 0.9813
free energy = -0.120104120915E+03 energy without entropy= -0.120048296359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3596003E-04 (-0.6231581E-06)
number of electron 68.9999906 magnetization
augmentation part 4.5334043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6382
4.8656 2.5348 1.8861 1.3965 1.3965 1.0273 1.0273 0.9665 0.9665 1.0719
0.8811
free energy = -0.120104156875E+03 energy without entropy= -0.120048332741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1541022E-04 (-0.2229271E-06)
number of electron 68.9999906 magnetization
augmentation part 4.5334072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6800
5.3919 2.5225 1.7515 1.7515 1.6691 1.0677 1.0677 0.9803 0.9803 0.9522
0.9522 1.0733
free energy = -0.120104172285E+03 energy without entropy= -0.120048348284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1284543E-04 (-0.1998712E-06)
number of electron 68.9999906 magnetization
augmentation part 4.5334104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8060
6.3532 3.1381 2.4906 1.7756 1.3441 1.3441 1.0418 1.0418 0.9757 0.9757
1.0867 0.9552 0.9552
free energy = -0.120104185130E+03 energy without entropy= -0.120048361130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5103343E-05 (-0.1043614E-06)
number of electron 68.9999906 magnetization
augmentation part 4.5334104 magnetization
free energy = -0.120104190234E+03 energy without entropy= -0.120048366278E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7838 2 -79.3281 3 -79.7518 4 -80.0626 5 -79.9104
6 -80.0322 7 -79.9712 8 -94.6775 9 -94.4458 10 -58.7139
11 -58.8175 12 -40.9619 13 -40.9188 14 -40.9205 15 -40.9080
16 -40.8255 17 -41.1152 18 -42.8636 19 -39.2022 20 -45.0471
21 -45.1057 22 -44.8891
E-fermi : -2.7449 XC(G=0): -2.7840 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8244 2.00000
2 -24.4314 2.00000
3 -24.2395 2.00000
4 -24.2123 2.00000
5 -23.8994 2.00000
6 -23.4327 2.00000
7 -23.0486 2.00000
8 -15.9124 2.00000
9 -15.7240 2.00000
10 -13.5463 2.00000
11 -13.0996 2.00000
12 -12.1423 2.00000
13 -11.6963 2.00000
14 -11.0698 2.00000
15 -10.9673 2.00000
16 -10.6064 2.00000
17 -10.0339 2.00000
18 -9.8280 2.00000
19 -9.7612 2.00000
20 -9.6740 2.00000
21 -8.5897 2.00000
22 -8.1465 2.00000
23 -8.0933 2.00000
24 -7.9401 2.00000
25 -7.6638 2.00000
26 -7.4236 2.00000
27 -7.3392 2.00000
28 -6.9039 2.00000
29 -6.8901 2.00000
30 -6.6738 2.00000
31 -6.5981 2.00000
32 -6.5139 2.00000
33 -6.0082 2.00000
34 -5.8229 2.00000
35 -2.7573 1.10435
36 -0.6464 -0.00000
37 0.2993 -0.00000
38 0.6413 -0.00000
39 0.9482 -0.00000
40 1.0632 -0.00000
41 1.2045 -0.00000
42 1.6142 -0.00000
43 1.6589 -0.00000
44 2.0277 -0.00000
45 2.1033 -0.00000
46 2.1739 -0.00000
47 2.2789 -0.00000
48 2.3865 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8249 2.00000
2 -24.4319 2.00000
3 -24.2399 2.00000
4 -24.2130 2.00000
5 -23.9000 2.00000
6 -23.4331 2.00000
7 -23.0492 2.00000
8 -15.9127 2.00000
9 -15.7242 2.00000
10 -13.5467 2.00000
11 -13.1001 2.00000
12 -12.1429 2.00000
13 -11.6967 2.00000
14 -11.0709 2.00000
15 -10.9694 2.00000
16 -10.6043 2.00000
17 -10.0343 2.00000
18 -9.8401 2.00000
19 -9.7526 2.00000
20 -9.6740 2.00000
21 -8.5891 2.00000
22 -8.1478 2.00000
23 -8.0936 2.00000
24 -7.9409 2.00000
25 -7.6666 2.00000
26 -7.4279 2.00000
27 -7.3335 2.00000
28 -6.9044 2.00000
29 -6.8895 2.00000
30 -6.6807 2.00000
31 -6.5981 2.00000
32 -6.5117 2.00000
33 -6.0052 2.00000
34 -5.8346 2.00000
35 -2.7333 0.90193
36 -0.6892 -0.00000
37 0.4455 -0.00000
38 0.5545 -0.00000
39 0.7452 -0.00000
40 1.1796 -0.00000
41 1.3113 -0.00000
42 1.6062 -0.00000
43 1.6503 -0.00000
44 1.7595 -0.00000
45 1.8141 -0.00000
46 2.1753 -0.00000
47 2.2502 -0.00000
48 2.4882 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8249 2.00000
2 -24.4319 2.00000
3 -24.2400 2.00000
4 -24.2129 2.00000
5 -23.9001 2.00000
6 -23.4331 2.00000
7 -23.0492 2.00000
8 -15.9127 2.00000
9 -15.7243 2.00000
10 -13.5466 2.00000
11 -13.1003 2.00000
12 -12.1430 2.00000
13 -11.6970 2.00000
14 -11.0707 2.00000
15 -10.9682 2.00000
16 -10.6064 2.00000
17 -10.0342 2.00000
18 -9.8286 2.00000
19 -9.7621 2.00000
20 -9.6739 2.00000
21 -8.5910 2.00000
22 -8.1459 2.00000
23 -8.0934 2.00000
24 -7.9423 2.00000
25 -7.6668 2.00000
26 -7.4254 2.00000
27 -7.3384 2.00000
28 -6.9025 2.00000
29 -6.8927 2.00000
30 -6.6758 2.00000
31 -6.5971 2.00000
32 -6.5157 2.00000
33 -6.0077 2.00000
34 -5.8273 2.00000
35 -2.7579 1.10937
36 -0.5673 -0.00000
37 0.1262 -0.00000
38 0.6506 -0.00000
39 0.9306 -0.00000
40 1.0962 -0.00000
41 1.4306 -0.00000
42 1.5814 -0.00000
43 1.7328 -0.00000
44 1.8178 -0.00000
45 1.8572 -0.00000
46 1.9824 -0.00000
47 2.2033 -0.00000
48 2.3777 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8249 2.00000
2 -24.4319 2.00000
3 -24.2401 2.00000
4 -24.2129 2.00000
5 -23.9000 2.00000
6 -23.4330 2.00000
7 -23.0491 2.00000
8 -15.9126 2.00000
9 -15.7242 2.00000
10 -13.5467 2.00000
11 -13.0999 2.00000
12 -12.1429 2.00000
13 -11.6973 2.00000
14 -11.0706 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8249 2.00000
2 -24.4318 2.00000
3 -24.2400 2.00000
4 -24.2129 2.00000
5 -23.9001 2.00000
6 -23.4331 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8248 2.00000
2 -24.4318 2.00000
3 -24.2400 2.00000
4 -24.2130 2.00000
5 -23.9000 2.00000
6 -23.4330 2.00000
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12 -12.1429 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8245 2.00000
2 -24.4313 2.00000
3 -24.2396 2.00000
4 -24.2126 2.00000
5 -23.8996 2.00000
6 -23.4327 2.00000
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14 -11.0707 2.00000
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29 -6.8906 2.00000
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48 2.5703 -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
13.688 -16.774 -0.045 0.012 0.051 0.056 -0.015 -0.064
-16.774 20.586 0.058 -0.015 -0.065 -0.072 0.019 0.082
-0.045 0.058 -10.348 -0.035 -0.030 12.801 0.047 0.040
0.012 -0.015 -0.035 -10.287 -0.039 0.047 12.719 0.052
0.051 -0.065 -0.030 -0.039 -10.336 0.040 0.052 12.785
0.056 -0.072 12.801 0.047 0.040 -15.759 -0.064 -0.054
-0.015 0.019 0.047 12.719 0.052 -0.064 -15.648 -0.070
-0.064 0.082 0.040 0.052 12.785 -0.054 -0.070 -15.738
total augmentation occupancy for first ion, spin component: 1
2.792 0.451 0.123 -0.036 -0.156 0.052 -0.014 -0.064
0.451 0.109 0.151 -0.040 -0.176 0.027 -0.007 -0.033
0.123 0.151 2.204 0.024 0.026 0.315 0.044 0.038
-0.036 -0.040 0.024 2.158 0.024 0.044 0.238 0.048
-0.156 -0.176 0.026 0.024 2.181 0.039 0.048 0.296
0.052 0.027 0.315 0.044 0.039 0.051 0.012 0.011
-0.014 -0.007 0.044 0.238 0.048 0.012 0.030 0.013
-0.064 -0.033 0.038 0.048 0.296 0.011 0.013 0.045
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131057
Edisp (eV): -0.45144
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 840.59854 792.49087 -107.23486 466.31189 320.02937 466.13275
Hartree 1846.72131 1808.72162 1082.08441 389.91993 233.28185 372.23578
E(xc) -298.94193 -299.20034 -299.87528 0.05358 0.39064 0.18156
Local -3496.32852 -3425.59155 -1827.86233 -861.45931 -541.34333 -837.27909
n-local -148.44587 -148.85438 -148.68495 1.60359 0.95261 1.95243
augment 36.13924 37.28652 38.89228 0.14287 -0.81826 -0.11529
Kinetic 1190.63002 1204.36772 1226.62686 0.23571 -12.85843 -4.08803
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.24555 -0.08340 -0.14447 -0.09227 0.01733 -0.07201
-------------------------------------------------------------------------------------
Total -12.84243 -13.83260 -19.16803 -3.28400 -0.34822 -1.05190
in kB -20.57585 -22.16229 -30.71059 -5.26155 -0.55791 -1.68532
external pressure = -24.48 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.187E+03 0.175E+03 -.538E+02 0.208E+03 -.193E+03 0.585E+02 -.226E+02 0.201E+02 -.521E+01 0.752E-04 -.506E-04 0.163E-03
0.987E+02 -.254E+03 0.376E+02 -.110E+03 0.284E+03 -.240E+02 0.121E+02 -.297E+02 -.130E+02 0.713E-03 -.349E-03 0.645E-03
-.215E+02 -.134E+02 -.270E+03 0.564E+02 -.218E+01 0.287E+03 -.307E+02 0.137E+02 -.211E+02 0.404E-03 -.417E-03 -.473E-03
-.189E+03 0.520E+02 0.647E+02 0.205E+03 -.728E+02 -.812E+02 -.176E+02 0.205E+02 0.172E+02 -.542E-03 -.518E-03 0.111E-03
0.187E+03 0.530E+02 -.177E+03 -.194E+03 -.128E+02 0.186E+03 0.104E+02 -.363E+02 -.122E+02 0.325E-03 0.281E-03 -.314E-03
-.151E+02 -.864E+02 0.171E+03 0.387E+02 0.107E+03 -.175E+03 -.234E+02 -.217E+02 0.482E+01 0.396E-03 -.459E-03 0.556E-03
0.204E+02 0.229E+03 0.122E+03 -.602E+02 -.238E+03 -.128E+03 0.360E+02 0.128E+02 0.850E+01 -.531E-03 0.231E-03 0.487E-03
0.618E+01 0.757E+02 0.127E+01 -.615E+01 -.770E+02 -.145E+01 0.230E+00 0.105E+01 0.263E+00 0.199E-03 0.777E-04 0.909E-04
-.596E+02 -.421E+00 -.492E+02 0.541E+02 0.381E+01 0.471E+02 0.524E+01 -.358E+01 0.207E+01 0.314E-03 -.474E-03 0.215E-03
-.907E+02 -.168E+03 -.424E+02 0.918E+02 0.174E+03 0.446E+02 -.131E+01 -.643E+01 -.213E+01 -.219E-04 0.297E-04 -.517E-04
0.166E+03 -.141E+02 0.141E+03 -.173E+03 0.130E+02 -.144E+03 0.622E+01 0.391E+00 0.301E+01 0.673E-04 -.609E-04 0.152E-03
0.193E+02 -.629E+02 0.233E+02 -.228E+02 0.661E+02 -.258E+02 0.365E+01 -.337E+01 0.256E+01 -.101E-04 0.309E-04 -.339E-04
-.624E+02 -.396E+02 0.647E+01 0.669E+02 0.409E+02 -.762E+01 -.501E+01 -.191E+01 0.106E+01 0.406E-04 0.353E-04 -.310E-04
-.117E+02 -.304E+02 -.704E+02 0.109E+02 0.307E+02 0.759E+02 0.777E+00 -.293E+00 -.560E+01 -.393E-05 -.213E-04 0.879E-05
0.237E+02 0.495E+02 0.577E+02 -.237E+02 -.538E+02 -.606E+02 -.106E+00 0.460E+01 0.299E+01 -.102E-04 -.400E-04 -.422E-06
0.700E+02 0.203E+01 -.170E+02 -.738E+02 -.242E+01 0.205E+02 0.399E+01 0.494E+00 -.383E+01 -.409E-04 -.197E-04 0.542E-04
0.339E+02 -.468E+02 0.534E+02 -.349E+02 0.508E+02 -.563E+02 0.160E+01 -.402E+01 0.336E+01 -.249E-04 0.391E-04 -.211E-04
0.210E+02 -.210E+02 0.798E+02 -.232E+02 0.185E+02 -.852E+02 0.224E+01 0.249E+01 0.624E+01 -.952E-04 -.183E-03 -.339E-03
-.412E+02 0.109E+02 0.407E+01 0.411E+02 -.112E+02 -.411E+01 -.800E-01 0.724E-01 0.211E-01 -.852E-06 -.363E-04 0.139E-04
0.516E+02 0.100E+03 -.460E+02 -.560E+02 -.113E+03 0.496E+02 0.338E+01 0.937E+01 -.279E+01 -.235E-04 -.657E-04 -.883E-05
-.927E+02 0.594E+02 0.347E+02 0.106E+03 -.645E+02 -.374E+02 -.936E+01 0.387E+01 0.202E+01 0.381E-04 -.797E-05 0.376E-04
0.891E+02 -.471E+02 -.576E+02 -.101E+03 0.527E+02 0.612E+02 0.900E+01 -.415E+01 -.284E+01 0.573E-04 -.615E-04 -.315E-04
-----------------------------------------------------------------------------------------------
0.153E+02 0.220E+02 0.146E+02 -.426E-13 0.213E-13 0.711E-13 -.153E+02 -.220E+02 -.146E+02 0.132E-02 -.204E-02 0.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73508 4.06572 5.27192 -1.770387 1.846506 -0.457044
4.80421 6.65981 4.87507 1.054720 -0.370827 0.629700
5.57696 5.96598 7.47939 4.200950 -1.838029 -3.305348
7.58984 6.37000 5.42504 -1.637414 -0.317867 0.714022
2.95531 3.44237 5.70979 2.951115 3.959756 -2.860658
3.78115 4.86065 3.35190 0.180043 -1.515371 1.116901
4.38048 2.10429 3.65474 -3.825185 3.333004 2.050502
4.21514 3.60302 4.51961 0.247547 -0.322079 0.073488
5.90951 5.76774 5.77998 -0.181175 -0.187685 -0.084099
7.77889 7.76913 5.87941 -0.214867 0.063931 0.087941
2.49148 4.70186 2.69671 -0.483253 -0.763087 0.107425
7.05016 8.42824 5.37227 0.025343 -0.168201 0.021955
8.80602 8.14098 5.65136 -0.387285 -0.664930 -0.100888
7.62382 7.82453 6.96942 0.010141 0.002857 -0.046216
2.51687 3.76775 2.09233 -0.054809 0.272427 0.101778
1.69703 4.59888 3.46813 0.142124 0.095503 -0.214638
2.20450 5.53812 2.02049 0.672090 -0.038578 0.425053
4.50709 6.27406 3.99013 0.122187 0.009412 0.893730
9.23435 5.92649 5.27526 -0.170731 -0.174147 -0.018795
2.67540 2.60645 5.93835 -1.018954 -3.533321 0.798270
5.21651 1.78351 3.48756 3.505584 -1.159867 -0.619863
4.77464 6.33484 7.70515 -3.367785 1.470593 0.686784
-----------------------------------------------------------------------------------
total drift: 0.014960 0.011086 0.005935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -120.5556286570 eV
energy without entropy= -120.4998047011 energy(sigma->0) = -120.53702067
d Force = 0.3804778E+00[-0.564E-02, 0.767E+00] d Energy = 0.3682547E+00 0.122E-01
d Force = 0.9149694E+02[ 0.901E+02, 0.929E+02] d Ewald = 0.9150858E+02-0.116E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3723117E+00 (-0.3623706E+02)
number of electron 68.9999982 magnetization
augmentation part 4.6237829 magnetization
free energy = -0.120476496849E+03 energy without entropy= -0.120420399909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.9371409E+00 (-0.1089746E+01)
number of electron 68.9999982 magnetization
augmentation part 4.6617074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8841
0.8841
free energy = -0.121413637752E+03 energy without entropy= -0.121357564492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1485542E+00 (-0.3102298E-01)
number of electron 68.9999983 magnetization
augmentation part 4.6212378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
1.0279 1.4941
free energy = -0.121265083572E+03 energy without entropy= -0.121209042086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.4093568E-01 (-0.2062208E-01)
number of electron 68.9999983 magnetization
augmentation part 4.6051724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
0.9396 1.4768 1.4768
free energy = -0.121224147892E+03 energy without entropy= -0.121168123275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2578380E-02 (-0.3523165E-02)
number of electron 68.9999983 magnetization
augmentation part 4.6119329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
2.0942 1.0937 1.0937 0.7728
free energy = -0.121226726272E+03 energy without entropy= -0.121170703353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2509912E-03 (-0.3337972E-03)
number of electron 68.9999983 magnetization
augmentation part 4.6094832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
2.1635 0.9470 0.9470 1.2122 1.2122
free energy = -0.121226977263E+03 energy without entropy= -0.121170959572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2842352E-03 (-0.3843073E-04)
number of electron 68.9999983 magnetization
augmentation part 4.6093942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
2.5404 1.5277 1.5277 0.9514 0.9514 0.8165
free energy = -0.121227261499E+03 energy without entropy= -0.121171244550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4375024E-03 (-0.2278755E-04)
number of electron 68.9999983 magnetization
augmentation part 4.6091960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
2.6222 1.6063 1.6063 1.0392 1.0392 0.8854 0.8854
free energy = -0.121227699001E+03 energy without entropy= -0.121171683114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4462836E-03 (-0.2191196E-04)
number of electron 68.9999983 magnetization
augmentation part 4.6097234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
2.8070 2.1770 1.3358 1.3358 0.8500 0.9480 1.0237 1.0237
free energy = -0.121228145285E+03 energy without entropy= -0.121172129094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.3651077E-03 (-0.5719081E-05)
number of electron 68.9999983 magnetization
augmentation part 4.6098056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
3.4835 2.4300 1.6087 1.4184 0.8388 0.9844 0.9844 1.0306 1.0306
free energy = -0.121228510392E+03 energy without entropy= -0.121172492983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2158862E-03 (-0.4940013E-05)
number of electron 68.9999983 magnetization
augmentation part 4.6094664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6586
4.9696 2.5653 1.5731 1.5731 1.0419 1.0419 0.8810 0.8810 1.0295 1.0295
free energy = -0.121228726279E+03 energy without entropy= -0.121172708723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9877608E-04 (-0.1005966E-05)
number of electron 68.9999983 magnetization
augmentation part 4.6093747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6806
5.3281 2.6011 1.7545 1.7545 1.0188 1.0188 1.0960 1.0960 0.8583 0.9803
0.9803
free energy = -0.121228825055E+03 energy without entropy= -0.121172807497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.9136028E-04 (-0.6685578E-06)
number of electron 68.9999983 magnetization
augmentation part 4.6093903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8227
6.5823 2.9074 2.3805 1.5387 1.5387 1.0143 1.0143 1.0578 1.0578 0.8655
0.9463 0.9687
free energy = -0.121228916415E+03 energy without entropy= -0.121172898961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4179013E-04 (-0.4106190E-06)
number of electron 68.9999983 magnetization
augmentation part 4.6093934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9210
7.1078 3.4993 2.5706 1.8183 1.8183 1.0288 1.0288 0.8785 0.8785 1.1096
1.1096 1.0622 1.0622
free energy = -0.121228958205E+03 energy without entropy= -0.121172940894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1262892E-04 (-0.1882548E-06)
number of electron 68.9999983 magnetization
augmentation part 4.6093834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9276
7.3652 3.9045 2.6111 1.8697 1.8697 1.0250 1.0250 1.2401 1.2401 0.8831
0.9242 0.9242 1.0525 1.0525
free energy = -0.121228970834E+03 energy without entropy= -0.121172953672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1711582E-05 (-0.4943898E-07)
number of electron 68.9999983 magnetization
augmentation part 4.6093834 magnetization
free energy = -0.121228972546E+03 energy without entropy= -0.121172955400E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.4967 2 -79.3528 3 -79.8483 4 -79.7506 5 -79.8705
6 -79.6631 7 -80.0330 8 -93.8890 9 -93.8527 10 -58.6281
11 -58.6769 12 -40.8177 13 -40.7548 14 -40.7741 15 -40.7329
16 -40.6308 17 -40.8913 18 -43.0506 19 -39.0198 20 -44.2503
21 -44.4139 22 -44.2205
E-fermi : -2.6733 XC(G=0): -2.7592 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9606 2.00000
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3 -24.1300 2.00000
4 -24.0431 2.00000
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21 -8.4975 2.00000
22 -8.2096 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.9604 2.00000
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3 -24.1300 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.9603 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.5859 2.00000
3 -24.1296 2.00000
4 -24.0428 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.648 -16.722 -0.041 0.010 0.050 0.052 -0.013 -0.063
-16.722 20.517 0.052 -0.013 -0.064 -0.066 0.017 0.081
-0.041 0.052 -10.279 -0.041 -0.040 12.702 0.054 0.054
0.010 -0.013 -0.041 -10.219 -0.038 0.054 12.622 0.051
0.050 -0.064 -0.040 -0.038 -10.264 0.054 0.051 12.682
0.052 -0.066 12.702 0.054 0.054 -15.617 -0.073 -0.072
-0.013 0.017 0.054 12.622 0.051 -0.073 -15.509 -0.069
-0.063 0.081 0.054 0.051 12.682 -0.072 -0.069 -15.589
total augmentation occupancy for first ion, spin component: 1
2.890 0.508 0.124 -0.036 -0.171 0.052 -0.014 -0.070
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0.124 0.135 2.303 0.046 0.043 0.342 0.053 0.052
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131020
Edisp (eV): -0.45914
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 892.04846 852.17758 -36.11416 514.71906 335.96759 499.77894
Hartree 1919.23579 1876.73544 1126.98035 429.10785 245.28966 403.17752
E(xc) -300.54155 -300.82558 -301.48469 0.08343 0.33729 0.16952
Local -3627.15049 -3558.57226 -1938.31726 -947.52367 -569.13269 -901.89852
n-local -146.63163 -147.14942 -145.84810 1.20149 1.38608 1.73287
augment 36.90737 38.04982 39.12250 -0.00231 -0.84083 -0.14040
Kinetic 1197.81736 1212.86286 1229.22372 -1.74167 -12.91313 -3.68581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.15721 0.00449 -0.03787 -0.11367 0.00600 -0.09025
-------------------------------------------------------------------------------------
Total -11.44157 -9.68674 -9.44519 -4.26948 0.09997 -0.95612
in kB -18.33143 -15.51987 -15.13286 -6.84047 0.16017 -1.53187
external pressure = -16.33 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.198E+03 0.178E+03 -.544E+02 0.218E+03 -.195E+03 0.587E+02 -.211E+02 0.177E+02 -.428E+01 -.191E-03 0.270E-03 0.167E-03
0.109E+03 -.269E+03 0.554E+02 -.120E+03 0.300E+03 -.441E+02 0.100E+02 -.287E+02 -.121E+02 -.666E-04 0.139E-03 0.407E-03
-.136E+02 -.184E+02 -.297E+03 0.429E+02 0.643E+01 0.318E+03 -.287E+02 0.118E+02 -.202E+02 -.180E-04 0.236E-03 -.191E-03
-.204E+03 0.487E+02 0.628E+02 0.220E+03 -.696E+02 -.788E+02 -.176E+02 0.208E+02 0.166E+02 -.219E-03 -.618E-04 0.602E-04
0.209E+03 0.683E+02 -.196E+03 -.220E+03 -.348E+02 0.206E+03 0.105E+02 -.332E+02 -.103E+02 0.491E-04 0.403E-03 0.727E-04
-.647E+01 -.951E+02 0.183E+03 0.299E+02 0.115E+03 -.187E+03 -.233E+02 -.198E+02 0.408E+01 -.950E-04 0.519E-04 0.319E-03
0.553E+01 0.260E+03 0.133E+03 -.387E+02 -.272E+03 -.142E+03 0.331E+02 0.117E+02 0.835E+01 -.157E-03 0.393E-05 -.111E-03
-.488E+01 0.756E+02 -.137E+00 0.338E+01 -.776E+02 -.191E+00 0.233E+01 0.353E+01 0.575E-01 -.250E-03 -.996E-05 0.945E-04
-.722E+02 0.374E+01 -.491E+02 0.648E+02 0.515E+00 0.472E+02 0.902E+01 -.560E+01 0.125E+01 -.353E-03 0.268E-03 0.186E-03
-.979E+02 -.172E+03 -.407E+02 0.991E+02 0.178E+03 0.429E+02 -.149E+01 -.626E+01 -.197E+01 -.310E-05 0.358E-03 0.233E-03
0.169E+03 -.232E+02 0.149E+03 -.176E+03 0.222E+02 -.152E+03 0.609E+01 0.216E+00 0.296E+01 -.107E-03 0.518E-04 0.152E-03
0.181E+02 -.640E+02 0.237E+02 -.215E+02 0.671E+02 -.261E+02 0.355E+01 -.334E+01 0.253E+01 -.395E-04 0.311E-04 0.385E-04
-.624E+02 -.391E+02 0.681E+01 0.667E+02 0.401E+02 -.792E+01 -.489E+01 -.185E+01 0.104E+01 0.482E-04 0.135E-04 0.250E-04
-.129E+02 -.314E+02 -.706E+02 0.123E+02 0.318E+02 0.759E+02 0.713E+00 -.317E+00 -.552E+01 -.232E-04 0.464E-04 0.609E-04
0.246E+02 0.488E+02 0.596E+02 -.247E+02 -.530E+02 -.625E+02 -.973E-01 0.454E+01 0.302E+01 -.116E-04 -.354E-04 -.570E-05
0.715E+02 0.569E+00 -.160E+02 -.753E+02 -.941E+00 0.195E+02 0.399E+01 0.430E+00 -.377E+01 -.338E-04 0.275E-04 0.446E-04
0.331E+02 -.472E+02 0.531E+02 -.337E+02 0.509E+02 -.557E+02 0.154E+01 -.387E+01 0.323E+01 -.318E-04 0.393E-04 0.130E-04
0.293E+02 -.243E+02 0.837E+02 -.320E+02 0.219E+02 -.896E+02 0.282E+01 0.229E+01 0.656E+01 0.273E-04 0.661E-04 0.170E-03
-.404E+02 0.104E+02 0.431E+01 0.403E+02 -.107E+02 -.435E+01 -.225E-01 0.532E-01 0.191E-01 0.921E-04 0.639E-05 -.270E-04
0.554E+02 0.918E+02 -.511E+02 -.586E+02 -.992E+02 0.538E+02 0.326E+01 0.727E+01 -.286E+01 0.578E-04 0.142E-03 -.260E-04
-.846E+02 0.643E+02 0.380E+02 0.922E+02 -.681E+02 -.400E+02 -.736E+01 0.381E+01 0.208E+01 -.653E-04 0.138E-04 0.740E-05
0.825E+02 -.438E+02 -.646E+02 -.898E+02 0.470E+02 0.675E+02 0.717E+01 -.327E+01 -.307E+01 0.980E-04 -.217E-04 -.707E-04
-----------------------------------------------------------------------------------------------
0.104E+02 0.222E+02 0.124E+02 -.256E-12 0.192E-12 0.142E-13 -.104E+02 -.222E+02 -.124E+02 -.129E-02 0.204E-02 0.162E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65852 4.14037 5.24690 -0.541290 0.927813 -0.066771
4.86627 6.61496 4.90337 -0.946200 1.542514 -0.876837
5.60380 5.95707 7.37975 0.541033 -0.112935 -0.039884
7.53765 6.36218 5.45059 -1.116118 -0.160154 0.499098
3.02868 3.45251 5.62903 -0.112943 0.255517 0.043461
3.77421 4.78208 3.38887 0.085363 -0.090010 0.336343
4.37168 2.19310 3.70982 -0.015434 -0.434657 0.111968
4.22365 3.58665 4.52937 0.810675 1.519372 -0.278893
5.88350 5.77167 5.77904 1.678217 -1.348531 -0.642726
7.76941 7.75797 5.87940 -0.282120 0.112811 0.147605
2.50093 4.69330 2.70727 -0.603203 -0.786337 0.056492
7.04534 8.42770 5.36822 0.106679 -0.225262 0.117744
8.80578 8.12647 5.64626 -0.581545 -0.817951 -0.089380
7.62356 7.82393 6.97471 0.009117 0.047655 -0.167433
2.51846 3.76640 2.08991 -0.163165 0.273200 0.105635
1.69450 4.60134 3.47068 0.137751 0.049225 -0.288542
2.21797 5.54336 2.02535 0.880277 -0.226060 0.660253
4.51009 6.28636 4.03225 0.093175 -0.192417 0.640066
9.22465 5.92268 5.27496 -0.102294 -0.218563 -0.022326
2.67625 2.60810 5.93835 0.086080 -0.123070 -0.087878
5.21490 1.78380 3.48689 0.238513 0.025104 -0.016608
4.77463 6.33239 7.70298 -0.202568 -0.017266 -0.141386
-----------------------------------------------------------------------------------
total drift: 0.017192 0.002438 -0.000930
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.6881160451 eV
energy without entropy= -121.6320988998 energy(sigma->0) = -121.66944366
d Force = 0.1055053E+01[ 0.121E-01, 0.210E+01] d Energy = 0.1132487E+01-0.774E-01
d Force =-0.1824981E+03[-0.191E+03,-0.174E+03] d Ewald =-0.1822573E+03-0.241E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.132487 1 .order -1.055053 -2.098024 -0.012082
(g-gl).g = 0.747E+01 g.g = 0.749E+01 gl.gl = 0.532E+01
g(Force) = 0.749E+01 g(Stress)= 0.000E+00 ortho = 0.211E-01
gamma = 1.40495
trial = 0.27888
opt step = 0.28020 (harmonic = 0.28050) maximal distance =0.08923471
next E = -121.688145 (d E = -1.13252)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2417402E-04 (-0.8260591E-03)
number of electron 68.9999982 magnetization
augmentation part 4.6098287 magnetization
free energy = -0.121228995008E+03 energy without entropy= -0.121172976866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1461431E-04 (-0.1881933E-04)
number of electron 68.9999982 magnetization
augmentation part 4.6096934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
0.9971
free energy = -0.121229009622E+03 energy without entropy= -0.121172991723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2680759E-05 (-0.4836278E-06)
number of electron 68.9999982 magnetization
augmentation part 4.6096934 magnetization
free energy = -0.121229006942E+03 energy without entropy= -0.121172989134E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.4957 2 -79.3538 3 -79.8493 4 -79.7493 5 -79.8710
6 -79.6618 7 -80.0338 8 -93.8868 9 -93.8511 10 -58.6280
11 -58.6768 12 -40.8175 13 -40.7544 14 -40.7738 15 -40.7326
16 -40.6305 17 -40.8907 18 -43.0516 19 -39.0198 20 -44.2466
21 -44.4105 22 -44.2172
E-fermi : -2.6736 XC(G=0): -2.7609 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -24.1298 2.00000
4 -24.0430 2.00000
5 -23.7683 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9621 2.00000
2 -24.5880 2.00000
3 -24.1300 2.00000
4 -24.0430 2.00000
5 -23.7682 2.00000
6 -23.5579 2.00000
7 -23.0693 2.00000
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10 -13.6662 2.00000
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12 -12.3859 2.00000
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23 -8.1322 2.00000
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25 -7.6985 2.00000
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27 -7.1995 2.00000
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35 -2.6825 1.07574
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.9621 2.00000
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3 -24.1298 2.00000
4 -24.0431 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.9619 2.00000
2 -24.5879 2.00000
3 -24.1300 2.00000
4 -24.0430 2.00000
5 -23.7683 2.00000
6 -23.5579 2.00000
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14 -11.1763 2.00000
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16 -10.5334 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.9619 2.00000
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3 -24.1300 2.00000
4 -24.0430 2.00000
5 -23.7682 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.648 -16.722 -0.041 0.010 0.050 0.052 -0.013 -0.063
-16.722 20.517 0.052 -0.013 -0.064 -0.066 0.017 0.081
-0.041 0.052 -10.279 -0.041 -0.040 12.702 0.054 0.054
0.010 -0.013 -0.041 -10.219 -0.038 0.054 12.621 0.051
0.050 -0.064 -0.040 -0.038 -10.263 0.054 0.051 12.681
0.052 -0.066 12.702 0.054 0.054 -15.616 -0.073 -0.072
-0.013 0.017 0.054 12.621 0.051 -0.073 -15.508 -0.069
-0.063 0.081 0.054 0.051 12.681 -0.072 -0.069 -15.589
total augmentation occupancy for first ion, spin component: 1
2.890 0.508 0.124 -0.036 -0.171 0.052 -0.014 -0.070
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0.124 0.135 2.303 0.046 0.043 0.342 0.053 0.052
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131020
Edisp (eV): -0.45914
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 892.29589 852.48054 -35.76213 514.95685 336.04746 499.95184
Hartree 1919.60541 1877.08659 1127.21394 429.31117 245.35269 403.33891
E(xc) -300.54976 -300.83392 -301.49313 0.08363 0.33695 0.16956
Local -3627.79951 -3559.25076 -1938.87872 -947.95976 -569.27525 -902.23180
n-local -146.61327 -147.13093 -145.82104 1.19892 1.38909 1.73039
augment 36.90946 38.05184 39.12180 -0.00287 -0.84091 -0.14056
Kinetic 1197.86083 1212.91184 1229.24286 -1.75105 -12.91325 -3.68634
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.15677 0.00481 -0.03739 -0.11371 0.00596 -0.09034
-------------------------------------------------------------------------------------
Total -11.41739 -9.64965 -9.38349 -4.27681 0.10274 -0.95833
in kB -18.29268 -15.46045 -15.03401 -6.85221 0.16461 -1.53541
external pressure = -16.26 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.198E+03 0.178E+03 -.545E+02 0.219E+03 -.195E+03 0.587E+02 -.211E+02 0.176E+02 -.428E+01 0.124E-01 -.115E-01 0.470E-02
0.109E+03 -.269E+03 0.555E+02 -.120E+03 0.300E+03 -.442E+02 0.100E+02 -.287E+02 -.121E+02 -.136E-01 0.130E-01 -.770E-02
-.136E+02 -.184E+02 -.298E+03 0.428E+02 0.647E+01 0.318E+03 -.287E+02 0.118E+02 -.202E+02 -.870E-02 0.413E-02 0.223E-01
-.204E+03 0.487E+02 0.628E+02 0.220E+03 -.696E+02 -.788E+02 -.176E+02 0.208E+02 0.166E+02 0.804E-02 0.296E-02 -.206E-02
0.210E+03 0.683E+02 -.196E+03 -.220E+03 -.349E+02 0.206E+03 0.105E+02 -.332E+02 -.103E+02 -.168E-01 -.670E-02 0.183E-01
-.642E+01 -.951E+02 0.183E+03 0.298E+02 0.115E+03 -.187E+03 -.233E+02 -.198E+02 0.407E+01 -.167E-02 0.128E-01 -.913E-02
0.546E+01 0.260E+03 0.133E+03 -.386E+02 -.272E+03 -.142E+03 0.331E+02 0.117E+02 0.835E+01 0.551E-02 -.221E-01 -.122E-01
-.495E+01 0.756E+02 -.148E+00 0.343E+01 -.776E+02 -.182E+00 0.235E+01 0.355E+01 0.567E-01 0.246E-03 -.189E-02 0.359E-03
-.722E+02 0.376E+01 -.491E+02 0.649E+02 0.494E+00 0.472E+02 0.904E+01 -.561E+01 0.125E+01 0.720E-03 0.692E-03 0.152E-02
-.979E+02 -.172E+03 -.407E+02 0.992E+02 0.178E+03 0.428E+02 -.149E+01 -.626E+01 -.197E+01 0.822E-03 0.156E-02 0.221E-03
0.169E+03 -.232E+02 0.149E+03 -.176E+03 0.222E+02 -.152E+03 0.609E+01 0.215E+00 0.296E+01 -.127E-02 0.134E-02 -.184E-02
0.181E+02 -.640E+02 0.237E+02 -.215E+02 0.671E+02 -.261E+02 0.355E+01 -.334E+01 0.253E+01 0.568E-04 0.372E-03 -.299E-07
-.624E+02 -.391E+02 0.681E+01 0.667E+02 0.401E+02 -.792E+01 -.489E+01 -.185E+01 0.104E+01 0.745E-04 0.291E-03 0.740E-04
-.129E+02 -.314E+02 -.706E+02 0.123E+02 0.318E+02 0.759E+02 0.713E+00 -.317E+00 -.552E+01 0.735E-04 0.289E-03 0.198E-03
0.246E+02 0.488E+02 0.596E+02 -.247E+02 -.530E+02 -.625E+02 -.972E-01 0.454E+01 0.302E+01 -.164E-03 -.104E-03 -.460E-03
0.715E+02 0.562E+00 -.160E+02 -.753E+02 -.934E+00 0.194E+02 0.400E+01 0.430E+00 -.377E+01 -.367E-03 0.148E-03 -.105E-03
0.331E+02 -.472E+02 0.531E+02 -.337E+02 0.509E+02 -.557E+02 0.154E+01 -.387E+01 0.323E+01 -.125E-03 0.170E-03 -.239E-03
0.293E+02 -.244E+02 0.837E+02 -.321E+02 0.219E+02 -.896E+02 0.282E+01 0.228E+01 0.656E+01 -.720E-03 0.994E-03 -.617E-03
-.404E+02 0.104E+02 0.431E+01 0.403E+02 -.107E+02 -.435E+01 -.223E-01 0.532E-01 0.190E-01 0.170E-03 0.839E-04 0.189E-04
0.554E+02 0.918E+02 -.511E+02 -.586E+02 -.991E+02 0.539E+02 0.326E+01 0.726E+01 -.286E+01 -.537E-03 0.136E-03 0.739E-03
-.845E+02 0.643E+02 0.380E+02 0.921E+02 -.681E+02 -.401E+02 -.735E+01 0.381E+01 0.208E+01 -.356E-03 -.857E-03 -.416E-03
0.824E+02 -.437E+02 -.646E+02 -.898E+02 0.470E+02 0.675E+02 0.716E+01 -.327E+01 -.307E+01 0.231E-03 -.473E-04 0.893E-03
-----------------------------------------------------------------------------------------------
0.104E+02 0.222E+02 0.124E+02 0.142E-13 0.711E-13 -.853E-13 -.104E+02 -.222E+02 -.124E+02 -.160E-01 -.420E-02 0.146E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65816 4.14073 5.24679 -0.535372 0.923295 -0.064974
4.86656 6.61474 4.90351 -0.957414 1.552379 -0.886084
5.60393 5.95703 7.37928 0.526987 -0.106297 -0.021770
7.53741 6.36215 5.45071 -1.112442 -0.159854 0.497593
3.02902 3.45256 5.62865 -0.129148 0.241774 0.058725
3.77418 4.78170 3.38905 0.084709 -0.082740 0.332236
4.37164 2.19352 3.71008 -0.000713 -0.455160 0.100688
4.22369 3.58657 4.52942 0.815183 1.530692 -0.280560
5.88338 5.77169 5.77904 1.689305 -1.355796 -0.645755
7.76937 7.75792 5.87940 -0.282633 0.113142 0.148110
2.50097 4.69326 2.70732 -0.603802 -0.786647 0.056409
7.04532 8.42770 5.36820 0.106877 -0.225523 0.118233
8.80578 8.12641 5.64624 -0.582504 -0.818656 -0.089265
7.62356 7.82393 6.97474 0.008964 0.047827 -0.167834
2.51847 3.76639 2.08990 -0.163731 0.273144 0.105746
1.69449 4.60136 3.47069 0.137687 0.048973 -0.288760
2.21803 5.54339 2.02538 0.881104 -0.226872 0.661342
4.51010 6.28642 4.03245 0.092917 -0.192796 0.639442
9.22461 5.92267 5.27496 -0.102311 -0.218723 -0.022259
2.67626 2.60811 5.93835 0.091140 -0.109903 -0.092186
5.21489 1.78380 3.48689 0.225650 0.030686 -0.013589
4.77463 6.33238 7.70297 -0.190452 -0.022946 -0.145488
-----------------------------------------------------------------------------------
total drift: 0.019682 0.002805 -0.002555
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.6881469183 eV
energy without entropy= -121.6321291107 energy(sigma->0) = -121.66947432
d Force = 0.3117771E-04[ 0.518E-05, 0.572E-04] d Energy = 0.3087328E-04 0.304E-06
d Force =-0.9024172E+00[-0.903E+00,-0.902E+00] d Ewald =-0.9024172E+00-0.261E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1734439E+00 (-0.1134893E+01)
number of electron 68.9999912 magnetization
augmentation part 4.6171087 magnetization
free energy = -0.121402453485E+03 energy without entropy= -0.121346377190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2707245E-01 (-0.3201421E-01)
number of electron 68.9999912 magnetization
augmentation part 4.6164409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9695
0.9695
free energy = -0.121429525934E+03 energy without entropy= -0.121373445076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.4176235E-02 (-0.6847258E-03)
number of electron 68.9999912 magnetization
augmentation part 4.6155729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
1.0056 1.9326
free energy = -0.121425349698E+03 energy without entropy= -0.121369266925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1943493E-02 (-0.5862277E-03)
number of electron 68.9999912 magnetization
augmentation part 4.6151294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
2.0881 1.0967 1.0967
free energy = -0.121423406205E+03 energy without entropy= -0.121367319226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1191277E-04 (-0.1638461E-03)
number of electron 68.9999912 magnetization
augmentation part 4.6151861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.3045 0.8868 1.1012 1.1012
free energy = -0.121423394292E+03 energy without entropy= -0.121367305771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.6412016E-05 (-0.1442445E-04)
number of electron 68.9999912 magnetization
augmentation part 4.6152064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
2.2416 1.0512 1.0512 1.3158 1.3158
free energy = -0.121423400704E+03 energy without entropy= -0.121367311555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.9533138E-04 (-0.6250114E-05)
number of electron 68.9999912 magnetization
augmentation part 4.6153083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
2.6896 1.7430 1.2442 0.8873 1.0766 1.0766
free energy = -0.121423496036E+03 energy without entropy= -0.121367406343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1233484E-03 (-0.5455531E-05)
number of electron 68.9999912 magnetization
augmentation part 4.6153108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
2.7498 1.5816 1.5816 1.0997 1.0997 0.8921 1.0052
free energy = -0.121423619384E+03 energy without entropy= -0.121367529524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1525673E-03 (-0.3425446E-05)
number of electron 68.9999912 magnetization
augmentation part 4.6152342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
3.0767 2.2667 1.1414 1.1414 1.2880 1.2880 0.9258 0.9258
free energy = -0.121423771951E+03 energy without entropy= -0.121367682590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8108028E-04 (-0.1146209E-05)
number of electron 68.9999912 magnetization
augmentation part 4.6152574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6682
4.1273 2.5577 1.4537 1.4537 1.0845 1.0845 0.9188 1.1669 1.1669
free energy = -0.121423853032E+03 energy without entropy= -0.121367763792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7955492E-04 (-0.1455975E-05)
number of electron 68.9999912 magnetization
augmentation part 4.6152567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6693
4.7546 2.6810 1.6023 1.6023 1.1031 1.1031 0.9077 0.9077 1.0156 1.0156
free energy = -0.121423932587E+03 energy without entropy= -0.121367843734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1868695E-04 (-0.3319646E-06)
number of electron 68.9999912 magnetization
augmentation part 4.6152461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
5.3871 2.5951 1.7544 1.2545 1.2545 1.1086 1.1086 1.4035 0.8916 1.0089
1.0089
free energy = -0.121423951274E+03 energy without entropy= -0.121367862608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2413691E-04 (-0.4622571E-06)
number of electron 68.9999912 magnetization
augmentation part 4.6152396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8123
6.1566 2.8825 2.5702 1.5345 1.5345 1.0802 1.0802 1.0435 1.0435 0.9744
0.9237 0.9237
free energy = -0.121423975410E+03 energy without entropy= -0.121367886985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9955046E-05 (-0.1519734E-06)
number of electron 68.9999912 magnetization
augmentation part 4.6152396 magnetization
free energy = -0.121423985366E+03 energy without entropy= -0.121367897027E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.6993 2 -79.1618 3 -79.7593 4 -79.8348 5 -79.7635
6 -79.6587 7 -79.9381 8 -93.8472 9 -93.8550 10 -58.6748
11 -58.6770 12 -40.8989 13 -40.8544 14 -40.8567 15 -40.8698
16 -40.7567 17 -40.9169 18 -43.0668 19 -39.0816 20 -44.0830
21 -44.2777 22 -44.0021
E-fermi : -2.7657 XC(G=0): -2.7526 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9158 2.00000
2 -24.4883 2.00000
3 -24.0249 2.00000
4 -23.9254 2.00000
5 -23.7638 2.00000
6 -23.5595 2.00000
7 -23.2217 2.00000
8 -15.8884 2.00000
9 -15.7374 2.00000
10 -13.6217 2.00000
11 -13.1750 2.00000
12 -12.2564 2.00000
13 -11.8383 2.00000
14 -11.3115 2.00000
15 -10.9319 2.00000
16 -10.6269 2.00000
17 -9.8723 2.00000
18 -9.7837 2.00000
19 -9.7180 2.00000
20 -9.6374 2.00000
21 -8.5708 2.00000
22 -8.1915 2.00000
23 -8.0277 2.00000
24 -8.0112 2.00000
25 -7.6678 2.00000
26 -7.3169 2.00000
27 -7.1731 2.00000
28 -6.9685 2.00000
29 -6.8824 2.00000
30 -6.5490 2.00000
31 -6.4984 2.00000
32 -6.3620 2.00000
33 -5.8686 2.00000
34 -5.6702 2.00000
35 -2.7749 1.07801
36 -0.3879 -0.00000
37 0.5180 -0.00000
38 0.7224 -0.00000
39 0.8775 -0.00000
40 1.1337 -0.00000
41 1.3964 -0.00000
42 1.6488 -0.00000
43 1.8634 -0.00000
44 2.0628 -0.00000
45 2.1865 -0.00000
46 2.2857 -0.00000
47 2.3609 -0.00000
48 2.5220 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9163 2.00000
2 -24.4887 2.00000
3 -24.0253 2.00000
4 -23.9260 2.00000
5 -23.7644 2.00000
6 -23.5598 2.00000
7 -23.2223 2.00000
8 -15.8887 2.00000
9 -15.7375 2.00000
10 -13.6220 2.00000
11 -13.1757 2.00000
12 -12.2572 2.00000
13 -11.8388 2.00000
14 -11.3123 2.00000
15 -10.9336 2.00000
16 -10.6257 2.00000
17 -9.8725 2.00000
18 -9.7946 2.00000
19 -9.7099 2.00000
20 -9.6375 2.00000
21 -8.5709 2.00000
22 -8.1927 2.00000
23 -8.0279 2.00000
24 -8.0122 2.00000
25 -7.6685 2.00000
26 -7.3239 2.00000
27 -7.1691 2.00000
28 -6.9694 2.00000
29 -6.8793 2.00000
30 -6.5499 2.00000
31 -6.5046 2.00000
32 -6.3588 2.00000
33 -5.8654 2.00000
34 -5.6813 2.00000
35 -2.7572 0.92846
36 -0.3621 -0.00000
37 0.3890 -0.00000
38 0.6603 -0.00000
39 0.8947 -0.00000
40 1.1786 -0.00000
41 1.5808 -0.00000
42 1.6731 -0.00000
43 1.7125 -0.00000
44 1.8649 -0.00000
45 1.9918 -0.00000
46 2.2461 -0.00000
47 2.3519 -0.00000
48 2.6803 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.9163 2.00000
2 -24.4888 2.00000
3 -24.0253 2.00000
4 -23.9260 2.00000
5 -23.7643 2.00000
6 -23.5599 2.00000
7 -23.2223 2.00000
8 -15.8887 2.00000
9 -15.7376 2.00000
10 -13.6218 2.00000
11 -13.1760 2.00000
12 -12.2573 2.00000
13 -11.8389 2.00000
14 -11.3124 2.00000
15 -10.9324 2.00000
16 -10.6270 2.00000
17 -9.8728 2.00000
18 -9.7841 2.00000
19 -9.7186 2.00000
20 -9.6375 2.00000
21 -8.5723 2.00000
22 -8.1897 2.00000
23 -8.0296 2.00000
24 -8.0136 2.00000
25 -7.6691 2.00000
26 -7.3189 2.00000
27 -7.1718 2.00000
28 -6.9703 2.00000
29 -6.8830 2.00000
30 -6.5479 2.00000
31 -6.4994 2.00000
32 -6.3646 2.00000
33 -5.8678 2.00000
34 -5.6746 2.00000
35 -2.7754 1.08209
36 -0.2457 -0.00000
37 0.1507 -0.00000
38 0.8706 -0.00000
39 0.9441 -0.00000
40 1.2367 -0.00000
41 1.3927 -0.00000
42 1.7288 -0.00000
43 1.7510 -0.00000
44 1.8328 -0.00000
45 2.0472 -0.00000
46 2.1498 -0.00000
47 2.4181 -0.00000
48 2.5700 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9164 2.00000
2 -24.4888 2.00000
3 -24.0255 2.00000
4 -23.9259 2.00000
5 -23.7644 2.00000
6 -23.5599 2.00000
7 -23.2221 2.00000
8 -15.8886 2.00000
9 -15.7376 2.00000
10 -13.6221 2.00000
11 -13.1756 2.00000
12 -12.2571 2.00000
13 -11.8392 2.00000
14 -11.3122 2.00000
15 -10.9323 2.00000
16 -10.6274 2.00000
17 -9.8728 2.00000
18 -9.7840 2.00000
19 -9.7184 2.00000
20 -9.6380 2.00000
21 -8.5716 2.00000
22 -8.1923 2.00000
23 -8.0286 2.00000
24 -8.0121 2.00000
25 -7.6691 2.00000
26 -7.3178 2.00000
27 -7.1735 2.00000
28 -6.9691 2.00000
29 -6.8835 2.00000
30 -6.5502 2.00000
31 -6.4994 2.00000
32 -6.3633 2.00000
33 -5.8701 2.00000
34 -5.6709 2.00000
35 -2.7739 1.06911
36 -0.2289 -0.00000
37 0.2004 -0.00000
38 0.6646 -0.00000
39 0.9935 -0.00000
40 1.2128 -0.00000
41 1.4190 -0.00000
42 1.6573 -0.00000
43 1.7792 -0.00000
44 1.9337 -0.00000
45 2.0334 -0.00000
46 2.2406 -0.00000
47 2.3491 -0.00000
48 2.6500 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.9164 2.00000
2 -24.4887 2.00000
3 -24.0253 2.00000
4 -23.9260 2.00000
5 -23.7644 2.00000
6 -23.5599 2.00000
7 -23.2221 2.00000
8 -15.8887 2.00000
9 -15.7375 2.00000
10 -13.6217 2.00000
11 -13.1760 2.00000
12 -12.2572 2.00000
13 -11.8387 2.00000
14 -11.3123 2.00000
15 -10.9336 2.00000
16 -10.6253 2.00000
17 -9.8725 2.00000
18 -9.7945 2.00000
19 -9.7100 2.00000
20 -9.6370 2.00000
21 -8.5717 2.00000
22 -8.1900 2.00000
23 -8.0288 2.00000
24 -8.0140 2.00000
25 -7.6689 2.00000
26 -7.3249 2.00000
27 -7.1667 2.00000
28 -6.9704 2.00000
29 -6.8791 2.00000
30 -6.5479 2.00000
31 -6.5043 2.00000
32 -6.3602 2.00000
33 -5.8635 2.00000
34 -5.6846 2.00000
35 -2.7576 0.93134
36 -0.1882 -0.00000
37 0.2475 -0.00000
38 0.4632 -0.00000
39 0.9104 -0.00000
40 1.1982 -0.00000
41 1.3965 -0.00000
42 1.6536 -0.00000
43 1.8217 -0.00000
44 1.9422 -0.00000
45 2.1336 -0.00000
46 2.3122 -0.00000
47 2.4395 -0.00000
48 2.4860 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.9162 2.00000
2 -24.4887 2.00000
3 -24.0254 2.00000
4 -23.9260 2.00000
5 -23.7645 2.00000
6 -23.5599 2.00000
7 -23.2222 2.00000
8 -15.8887 2.00000
9 -15.7375 2.00000
10 -13.6218 2.00000
11 -13.1759 2.00000
12 -12.2572 2.00000
13 -11.8391 2.00000
14 -11.3125 2.00000
15 -10.9323 2.00000
16 -10.6270 2.00000
17 -9.8729 2.00000
18 -9.7842 2.00000
19 -9.7183 2.00000
20 -9.6374 2.00000
21 -8.5722 2.00000
22 -8.1894 2.00000
23 -8.0295 2.00000
24 -8.0135 2.00000
25 -7.6691 2.00000
26 -7.3189 2.00000
27 -7.1715 2.00000
28 -6.9703 2.00000
29 -6.8834 2.00000
30 -6.5481 2.00000
31 -6.4994 2.00000
32 -6.3644 2.00000
33 -5.8679 2.00000
34 -5.6744 2.00000
35 -2.7739 1.06922
36 -0.1539 -0.00000
37 0.2626 -0.00000
38 0.6542 -0.00000
39 0.7793 -0.00000
40 1.0456 -0.00000
41 1.3559 -0.00000
42 1.5903 -0.00000
43 1.9528 -0.00000
44 2.0220 -0.00000
45 2.1492 -0.00000
46 2.2018 -0.00000
47 2.4406 -0.00000
48 2.5665 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.9162 2.00000
2 -24.4886 2.00000
3 -24.0254 2.00000
4 -23.9260 2.00000
5 -23.7644 2.00000
6 -23.5598 2.00000
7 -23.2222 2.00000
8 -15.8887 2.00000
9 -15.7376 2.00000
10 -13.6218 2.00000
11 -13.1756 2.00000
12 -12.2572 2.00000
13 -11.8389 2.00000
14 -11.3124 2.00000
15 -10.9336 2.00000
16 -10.6257 2.00000
17 -9.8726 2.00000
18 -9.7945 2.00000
19 -9.7099 2.00000
20 -9.6374 2.00000
21 -8.5709 2.00000
22 -8.1925 2.00000
23 -8.0280 2.00000
24 -8.0121 2.00000
25 -7.6689 2.00000
26 -7.3236 2.00000
27 -7.1690 2.00000
28 -6.9691 2.00000
29 -6.8792 2.00000
30 -6.5499 2.00000
31 -6.5047 2.00000
32 -6.3587 2.00000
33 -5.8655 2.00000
34 -5.6814 2.00000
35 -2.7563 0.92081
36 -0.2246 -0.00000
37 0.3221 -0.00000
38 0.6421 -0.00000
39 0.8173 -0.00000
40 0.9050 -0.00000
41 1.4666 -0.00000
42 1.5763 -0.00000
43 1.8879 -0.00000
44 1.9113 -0.00000
45 2.1616 -0.00000
46 2.3159 -0.00000
47 2.3603 -0.00000
48 2.6061 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.9159 2.00000
2 -24.4882 2.00000
3 -24.0251 2.00000
4 -23.9256 2.00000
5 -23.7641 2.00000
6 -23.5595 2.00000
7 -23.2218 2.00000
8 -15.8886 2.00000
9 -15.7373 2.00000
10 -13.6213 2.00000
11 -13.1756 2.00000
12 -12.2565 2.00000
13 -11.8384 2.00000
14 -11.3121 2.00000
15 -10.9331 2.00000
16 -10.6247 2.00000
17 -9.8723 2.00000
18 -9.7941 2.00000
19 -9.7096 2.00000
20 -9.6364 2.00000
21 -8.5711 2.00000
22 -8.1893 2.00000
23 -8.0283 2.00000
24 -8.0132 2.00000
25 -7.6686 2.00000
26 -7.3244 2.00000
27 -7.1663 2.00000
28 -6.9695 2.00000
29 -6.8784 2.00000
30 -6.5471 2.00000
31 -6.5038 2.00000
32 -6.3591 2.00000
33 -5.8629 2.00000
34 -5.6836 2.00000
35 -2.7563 0.92096
36 -0.0963 -0.00000
37 0.3533 -0.00000
38 0.5499 -0.00000
39 0.8420 -0.00000
40 0.9724 -0.00000
41 1.0714 -0.00000
42 1.3365 -0.00000
43 1.4990 -0.00000
44 2.0035 -0.00000
45 2.2537 -0.00000
46 2.6253 0.00000
47 2.7070 0.00000
48 2.7833 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
13.680 -16.763 -0.043 0.011 0.049 0.054 -0.014 -0.062
-16.763 20.570 0.054 -0.014 -0.062 -0.069 0.017 0.079
-0.043 0.054 -10.318 -0.042 -0.043 12.755 0.056 0.058
0.011 -0.014 -0.042 -10.257 -0.040 0.056 12.674 0.054
0.049 -0.062 -0.043 -0.040 -10.302 0.058 0.054 12.734
0.054 -0.069 12.755 0.056 0.058 -15.690 -0.075 -0.078
-0.014 0.017 0.056 12.674 0.054 -0.075 -15.581 -0.072
-0.062 0.079 0.058 0.054 12.734 -0.078 -0.072 -15.662
total augmentation occupancy for first ion, spin component: 1
2.928 0.530 0.135 -0.037 -0.172 0.056 -0.015 -0.071
0.530 0.128 0.139 -0.035 -0.162 0.027 -0.007 -0.034
0.135 0.139 2.338 0.055 0.053 0.351 0.055 0.056
-0.037 -0.035 0.055 2.235 0.057 0.055 0.266 0.053
-0.172 -0.162 0.053 0.057 2.296 0.057 0.053 0.324
0.056 0.027 0.351 0.055 0.057 0.060 0.015 0.016
-0.015 -0.007 0.055 0.266 0.053 0.015 0.036 0.014
-0.071 -0.034 0.056 0.053 0.324 0.016 0.014 0.051
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131024
Edisp (eV): -0.45855
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 898.87550 866.93612 -42.63619 532.72583 339.64590 506.76324
Hartree 1923.65603 1887.66582 1127.21751 435.32890 245.35910 408.52828
E(xc) -300.70491 -300.97656 -301.61668 0.06721 0.33185 0.16360
Local -3638.82800 -3583.79104 -1932.17406 -969.95044 -571.74098 -914.01932
n-local -146.64830 -147.01825 -146.85735 1.94365 1.56256 1.78290
augment 36.97405 38.06718 39.22205 -0.09700 -0.88999 -0.17548
Kinetic 1198.32873 1212.87275 1230.82948 -3.14379 -13.61264 -3.99620
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.15323 0.01328 -0.03239 -0.11324 0.00334 -0.09751
-------------------------------------------------------------------------------------
Total -11.46980 -9.20037 -9.01732 -3.23889 0.65914 -1.05051
in kB -18.37665 -14.74062 -14.44735 -5.18927 1.05606 -1.68310
external pressure = -15.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.197E+03 0.180E+03 -.544E+02 0.217E+03 -.197E+03 0.588E+02 -.201E+02 0.180E+02 -.447E+01 -.132E-02 0.907E-03 -.195E-03
0.107E+03 -.271E+03 0.518E+02 -.116E+03 0.302E+03 -.380E+02 0.939E+01 -.297E+02 -.135E+02 -.775E-03 0.105E-02 -.106E-03
-.116E+02 -.193E+02 -.299E+03 0.399E+02 0.828E+01 0.319E+03 -.283E+02 0.110E+02 -.200E+02 -.342E-04 0.436E-04 -.175E-03
-.208E+03 0.457E+02 0.620E+02 0.225E+03 -.655E+02 -.779E+02 -.184E+02 0.197E+02 0.163E+02 -.875E-03 0.602E-03 0.309E-03
0.210E+03 0.702E+02 -.197E+03 -.221E+03 -.375E+02 0.207E+03 0.106E+02 -.327E+02 -.990E+01 -.267E-03 0.227E-04 0.321E-04
-.311E+01 -.959E+02 0.187E+03 0.253E+02 0.117E+03 -.191E+03 -.224E+02 -.206E+02 0.472E+01 0.158E-03 -.306E-03 0.423E-03
0.521E+01 0.260E+03 0.132E+03 -.385E+02 -.272E+03 -.139E+03 0.335E+02 0.117E+02 0.763E+01 -.342E-03 -.391E-03 -.250E-04
-.573E+01 0.791E+02 0.410E+00 0.376E+01 -.808E+02 -.105E+01 0.219E+01 0.238E+01 0.348E+00 -.646E-03 0.461E-05 -.285E-03
-.690E+02 0.241E+01 -.463E+02 0.622E+02 0.180E+01 0.449E+02 0.720E+01 -.428E+01 0.586E+00 -.963E-03 0.843E-03 -.314E-03
-.989E+02 -.171E+03 -.402E+02 0.100E+03 0.178E+03 0.423E+02 -.154E+01 -.654E+01 -.200E+01 -.272E-03 0.549E-03 0.138E-03
0.168E+03 -.219E+02 0.148E+03 -.175E+03 0.211E+02 -.151E+03 0.632E+01 0.487E+00 0.298E+01 0.235E-03 -.231E-03 0.186E-03
0.180E+02 -.643E+02 0.240E+02 -.216E+02 0.676E+02 -.265E+02 0.361E+01 -.339E+01 0.259E+01 -.814E-04 0.244E-04 -.997E-05
-.631E+02 -.389E+02 0.714E+01 0.676E+02 0.399E+02 -.834E+01 -.500E+01 -.184E+01 0.108E+01 -.780E-04 0.462E-04 0.194E-04
-.132E+02 -.316E+02 -.709E+02 0.125E+02 0.320E+02 0.764E+02 0.705E+00 -.320E+00 -.560E+01 -.412E-04 0.372E-04 0.230E-04
0.245E+02 0.491E+02 0.603E+02 -.245E+02 -.537E+02 -.635E+02 -.133E+00 0.467E+01 0.317E+01 -.151E-04 -.393E-04 0.174E-04
0.720E+02 0.146E+00 -.164E+02 -.762E+02 -.538E+00 0.201E+02 0.411E+01 0.379E+00 -.391E+01 0.246E-04 -.775E-04 0.289E-04
0.325E+02 -.480E+02 0.533E+02 -.332E+02 0.517E+02 -.559E+02 0.144E+01 -.397E+01 0.323E+01 0.174E-04 -.458E-04 0.722E-06
0.300E+02 -.219E+02 0.847E+02 -.331E+02 0.190E+02 -.915E+02 0.296E+01 0.263E+01 0.690E+01 0.194E-03 0.261E-03 0.583E-03
-.399E+02 0.102E+02 0.436E+01 0.398E+02 -.105E+02 -.441E+01 -.940E-02 0.467E-01 0.166E-01 0.936E-04 -.728E-04 0.172E-04
0.551E+02 0.912E+02 -.510E+02 -.580E+02 -.981E+02 0.535E+02 0.319E+01 0.708E+01 -.280E+01 -.235E-04 0.401E-04 -.279E-04
-.841E+02 0.639E+02 0.381E+02 0.914E+02 -.675E+02 -.402E+02 -.723E+01 0.374E+01 0.208E+01 -.198E-04 -.318E-04 -.171E-04
0.814E+02 -.430E+02 -.642E+02 -.879E+02 0.458E+02 0.667E+02 0.686E+01 -.311E+01 -.295E+01 -.875E-04 0.235E-04 -.124E-04
-----------------------------------------------------------------------------------------------
0.110E+02 0.246E+02 0.135E+02 0.128E-12 -.185E-12 0.227E-12 -.109E+02 -.246E+02 -.135E+02 -.512E-02 0.325E-02 0.610E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64578 4.15820 5.24422 -0.083443 0.602500 -0.056350
4.85786 6.63262 4.89349 0.055129 1.066012 0.288343
5.61284 5.95500 7.37226 0.079557 0.061125 0.103628
7.51890 6.35946 5.45914 -0.733342 -0.112375 0.380923
3.03224 3.45650 5.62398 -0.140968 0.032465 0.124788
3.77485 4.77528 3.39602 -0.158111 0.065935 0.007491
4.37103 2.19339 3.71516 0.224272 -0.285195 0.186267
4.23524 3.60608 4.52630 0.200112 0.720093 -0.296686
5.90437 5.75370 5.77028 0.456315 -0.064878 -0.816135
7.76492 7.75869 5.88140 -0.359171 -0.091463 0.126661
2.49348 4.68209 2.70879 -0.110259 -0.350639 0.134259
7.04643 8.42462 5.36952 -0.000708 -0.140055 0.061355
8.79792 8.11440 5.64469 -0.424733 -0.778259 -0.130449
7.62367 7.82453 6.97283 -0.022978 0.057170 -0.052708
2.51637 3.76998 2.09116 -0.158608 -0.019338 -0.036324
1.69617 4.60218 3.46697 -0.070498 -0.022930 -0.080749
2.23080 5.54069 2.03461 0.800999 -0.210552 0.599678
4.51156 6.28466 4.04390 -0.115475 -0.310044 0.082870
9.22257 5.91946 5.27464 -0.066446 -0.229414 -0.029170
2.67754 2.60674 5.93711 0.254549 0.169703 -0.224614
5.21782 1.78423 3.48666 0.052639 0.110683 0.028766
4.77206 6.33190 7.70087 0.321166 -0.270546 -0.401845
-----------------------------------------------------------------------------------
total drift: 0.015166 0.012670 -0.000892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.8825341340 eV
energy without entropy= -121.8264457954 energy(sigma->0) = -121.86383802
d Force = 0.1943469E+00[ 0.119E+00, 0.270E+00] d Energy = 0.1943872E+00-0.403E-04
d Force =-0.1415933E+02[-0.144E+02,-0.140E+02] d Ewald =-0.1416114E+02 0.181E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.194387 1 .order -0.194347 -0.269826 -0.118868
(g-gl).g = 0.505E+00 g.g = 0.966E+00 gl.gl = 0.749E+01
g(Force) = 0.966E+00 g(Stress)= 0.000E+00 ortho = 0.392E-02
gamma = 0.06746
trial = 0.27915
opt step = 0.49895 (harmonic = 0.49895) maximal distance =0.03752395
next E = -121.929293 (d E = -0.24115)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3443644E-01 (-0.7028083E+00)
number of electron 68.9999892 magnetization
augmentation part 4.6210118 magnetization
free energy = -0.121458411851E+03 energy without entropy= -0.121402285210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1683671E-01 (-0.1987361E-01)
number of electron 68.9999892 magnetization
augmentation part 4.6205550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9614
0.9614
free energy = -0.121475248562E+03 energy without entropy= -0.121419120007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.2616964E-02 (-0.4358335E-03)
number of electron 68.9999892 magnetization
augmentation part 4.6199432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
1.0012 1.9155
free energy = -0.121472631598E+03 energy without entropy= -0.121416502148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1252682E-02 (-0.3809237E-03)
number of electron 68.9999892 magnetization
augmentation part 4.6196680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
2.0390 1.1185 1.1185
free energy = -0.121471378916E+03 energy without entropy= -0.121415246936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.3269526E-04 (-0.1040164E-03)
number of electron 68.9999892 magnetization
augmentation part 4.6196506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
2.3175 0.8760 1.0917 1.0917
free energy = -0.121471346221E+03 energy without entropy= -0.121415213273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2259842E-05 (-0.9891713E-05)
number of electron 68.9999892 magnetization
augmentation part 4.6196506 magnetization
free energy = -0.121471348480E+03 energy without entropy= -0.121415215110E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8610 2 -79.0186 3 -79.6888 4 -79.8989 5 -79.6840
6 -79.6623 7 -79.8683 8 -93.8202 9 -93.8579 10 -58.7108
11 -58.6810 12 -40.9618 13 -40.9294 14 -40.9188 15 -40.9842
16 -40.8606 17 -40.9401 18 -43.0930 19 -39.1312 20 -43.9646
21 -44.1790 22 -43.8450
E-fermi : -2.8359 XC(G=0): -2.7411 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9167 2.00000
2 -24.4451 2.00000
3 -23.9719 2.00000
4 -23.8261 2.00000
5 -23.7684 2.00000
6 -23.6355 2.00000
7 -23.2015 2.00000
8 -15.9758 2.00000
9 -15.8472 2.00000
10 -13.6116 2.00000
11 -13.0840 2.00000
12 -12.1611 2.00000
13 -11.6996 2.00000
14 -11.4082 2.00000
15 -10.9607 2.00000
16 -10.6952 2.00000
17 -9.8892 2.00000
18 -9.8392 2.00000
19 -9.7753 2.00000
20 -9.6900 2.00000
21 -8.6514 2.00000
22 -8.2371 2.00000
23 -7.9774 2.00000
24 -7.9298 2.00000
25 -7.6252 2.00000
26 -7.3314 2.00000
27 -7.1647 2.00000
28 -6.9167 2.00000
29 -6.8527 2.00000
30 -6.5363 2.00000
31 -6.4495 2.00000
32 -6.3369 2.00000
33 -5.9309 2.00000
34 -5.6778 2.00000
35 -2.8444 1.07195
36 -0.3680 -0.00000
37 0.4960 -0.00000
38 0.7188 -0.00000
39 0.9043 -0.00000
40 1.1237 -0.00000
41 1.3963 -0.00000
42 1.6383 -0.00000
43 1.8555 -0.00000
44 2.0729 -0.00000
45 2.2003 -0.00000
46 2.2789 -0.00000
47 2.3601 -0.00000
48 2.5447 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9172 2.00000
2 -24.4455 2.00000
3 -23.9724 2.00000
4 -23.8267 2.00000
5 -23.7690 2.00000
6 -23.6358 2.00000
7 -23.2020 2.00000
8 -15.9761 2.00000
9 -15.8474 2.00000
10 -13.6119 2.00000
11 -13.0847 2.00000
12 -12.1618 2.00000
13 -11.7001 2.00000
14 -11.4088 2.00000
15 -10.9624 2.00000
16 -10.6942 2.00000
17 -9.8925 2.00000
18 -9.8461 2.00000
19 -9.7678 2.00000
20 -9.6905 2.00000
21 -8.6517 2.00000
22 -8.2383 2.00000
23 -7.9780 2.00000
24 -7.9303 2.00000
25 -7.6259 2.00000
26 -7.3387 2.00000
27 -7.1597 2.00000
28 -6.9175 2.00000
29 -6.8507 2.00000
30 -6.5383 2.00000
31 -6.4552 2.00000
32 -6.3334 2.00000
33 -5.9275 2.00000
34 -5.6885 2.00000
35 -2.8280 0.93379
36 -0.3344 -0.00000
37 0.3712 -0.00000
38 0.6540 -0.00000
39 0.8826 -0.00000
40 1.1899 -0.00000
41 1.5825 -0.00000
42 1.7026 -0.00000
43 1.7241 -0.00000
44 1.8377 -0.00000
45 2.0234 -0.00000
46 2.2294 -0.00000
47 2.3495 -0.00000
48 2.6988 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.9172 2.00000
2 -24.4455 2.00000
3 -23.9724 2.00000
4 -23.8266 2.00000
5 -23.7688 2.00000
6 -23.6360 2.00000
7 -23.2021 2.00000
8 -15.9761 2.00000
9 -15.8475 2.00000
10 -13.6117 2.00000
11 -13.0850 2.00000
12 -12.1619 2.00000
13 -11.7003 2.00000
14 -11.4089 2.00000
15 -10.9612 2.00000
16 -10.6955 2.00000
17 -9.8900 2.00000
18 -9.8395 2.00000
19 -9.7759 2.00000
20 -9.6901 2.00000
21 -8.6528 2.00000
22 -8.2361 2.00000
23 -7.9782 2.00000
24 -7.9329 2.00000
25 -7.6264 2.00000
26 -7.3323 2.00000
27 -7.1644 2.00000
28 -6.9184 2.00000
29 -6.8530 2.00000
30 -6.5358 2.00000
31 -6.4509 2.00000
32 -6.3387 2.00000
33 -5.9299 2.00000
34 -5.6825 2.00000
35 -2.8449 1.07654
36 -0.2477 -0.00000
37 0.1844 -0.00000
38 0.8552 -0.00000
39 0.9543 -0.00000
40 1.2077 -0.00000
41 1.3969 -0.00000
42 1.7266 -0.00000
43 1.7692 -0.00000
44 1.8463 -0.00000
45 2.0795 -0.00000
46 2.1341 -0.00000
47 2.3981 -0.00000
48 2.5762 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9173 2.00000
2 -24.4455 2.00000
3 -23.9725 2.00000
4 -23.8266 2.00000
5 -23.7690 2.00000
6 -23.6359 2.00000
7 -23.2019 2.00000
8 -15.9761 2.00000
9 -15.8474 2.00000
10 -13.6120 2.00000
11 -13.0846 2.00000
12 -12.1617 2.00000
13 -11.7006 2.00000
14 -11.4088 2.00000
15 -10.9612 2.00000
16 -10.6958 2.00000
17 -9.8897 2.00000
18 -9.8395 2.00000
19 -9.7757 2.00000
20 -9.6906 2.00000
21 -8.6522 2.00000
22 -8.2380 2.00000
23 -7.9784 2.00000
24 -7.9306 2.00000
25 -7.6264 2.00000
26 -7.3322 2.00000
27 -7.1652 2.00000
28 -6.9173 2.00000
29 -6.8538 2.00000
30 -6.5376 2.00000
31 -6.4505 2.00000
32 -6.3381 2.00000
33 -5.9324 2.00000
34 -5.6785 2.00000
35 -2.8435 1.06421
36 -0.2109 -0.00000
37 0.2109 -0.00000
38 0.6410 -0.00000
39 1.0005 -0.00000
40 1.2052 -0.00000
41 1.4385 -0.00000
42 1.6371 -0.00000
43 1.7838 -0.00000
44 1.9282 -0.00000
45 2.0428 -0.00000
46 2.2488 -0.00000
47 2.3340 -0.00000
48 2.6673 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.9173 2.00000
2 -24.4455 2.00000
3 -23.9724 2.00000
4 -23.8267 2.00000
5 -23.7689 2.00000
6 -23.6360 2.00000
7 -23.2018 2.00000
8 -15.9761 2.00000
9 -15.8474 2.00000
10 -13.6115 2.00000
11 -13.0852 2.00000
12 -12.1618 2.00000
13 -11.7000 2.00000
14 -11.4086 2.00000
15 -10.9624 2.00000
16 -10.6939 2.00000
17 -9.8927 2.00000
18 -9.8458 2.00000
19 -9.7678 2.00000
20 -9.6900 2.00000
21 -8.6523 2.00000
22 -8.2364 2.00000
23 -7.9778 2.00000
24 -7.9328 2.00000
25 -7.6261 2.00000
26 -7.3387 2.00000
27 -7.1583 2.00000
28 -6.9183 2.00000
29 -6.8502 2.00000
30 -6.5366 2.00000
31 -6.4556 2.00000
32 -6.3338 2.00000
33 -5.9254 2.00000
34 -5.6922 2.00000
35 -2.8283 0.93629
36 -0.1877 -0.00000
37 0.2944 -0.00000
38 0.4576 -0.00000
39 0.8918 -0.00000
40 1.1805 -0.00000
41 1.4154 -0.00000
42 1.6520 -0.00000
43 1.8206 -0.00000
44 1.9474 -0.00000
45 2.1660 -0.00000
46 2.2939 -0.00000
47 2.4313 -0.00000
48 2.4687 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.9171 2.00000
2 -24.4454 2.00000
3 -23.9724 2.00000
4 -23.8267 2.00000
5 -23.7690 2.00000
6 -23.6359 2.00000
7 -23.2020 2.00000
8 -15.9761 2.00000
9 -15.8474 2.00000
10 -13.6116 2.00000
11 -13.0850 2.00000
12 -12.1619 2.00000
13 -11.7005 2.00000
14 -11.4089 2.00000
15 -10.9611 2.00000
16 -10.6954 2.00000
17 -9.8900 2.00000
18 -9.8396 2.00000
19 -9.7756 2.00000
20 -9.6900 2.00000
21 -8.6528 2.00000
22 -8.2358 2.00000
23 -7.9781 2.00000
24 -7.9330 2.00000
25 -7.6264 2.00000
26 -7.3324 2.00000
27 -7.1642 2.00000
28 -6.9184 2.00000
29 -6.8533 2.00000
30 -6.5361 2.00000
31 -6.4508 2.00000
32 -6.3385 2.00000
33 -5.9300 2.00000
34 -5.6823 2.00000
35 -2.8435 1.06467
36 -0.1546 -0.00000
37 0.2743 -0.00000
38 0.6773 -0.00000
39 0.8101 -0.00000
40 1.0254 -0.00000
41 1.3348 -0.00000
42 1.5916 -0.00000
43 1.9738 -0.00000
44 1.9944 -0.00000
45 2.1381 -0.00000
46 2.2195 -0.00000
47 2.4387 -0.00000
48 2.5926 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.9171 2.00000
2 -24.4454 2.00000
3 -23.9724 2.00000
4 -23.8267 2.00000
5 -23.7690 2.00000
6 -23.6359 2.00000
7 -23.2020 2.00000
8 -15.9761 2.00000
9 -15.8474 2.00000
10 -13.6117 2.00000
11 -13.0847 2.00000
12 -12.1618 2.00000
13 -11.7002 2.00000
14 -11.4088 2.00000
15 -10.9624 2.00000
16 -10.6942 2.00000
17 -9.8924 2.00000
18 -9.8461 2.00000
19 -9.7677 2.00000
20 -9.6904 2.00000
21 -8.6516 2.00000
22 -8.2381 2.00000
23 -7.9780 2.00000
24 -7.9304 2.00000
25 -7.6262 2.00000
26 -7.3384 2.00000
27 -7.1596 2.00000
28 -6.9171 2.00000
29 -6.8507 2.00000
30 -6.5387 2.00000
31 -6.4551 2.00000
32 -6.3332 2.00000
33 -5.9276 2.00000
34 -5.6888 2.00000
35 -2.8272 0.92639
36 -0.2018 -0.00000
37 0.3403 -0.00000
38 0.6353 -0.00000
39 0.7897 -0.00000
40 0.8883 -0.00000
41 1.4641 -0.00000
42 1.6105 -0.00000
43 1.8940 -0.00000
44 1.9094 -0.00000
45 2.1806 -0.00000
46 2.3237 -0.00000
47 2.3628 -0.00000
48 2.6093 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.9168 2.00000
2 -24.4450 2.00000
3 -23.9720 2.00000
4 -23.8263 2.00000
5 -23.7686 2.00000
6 -23.6355 2.00000
7 -23.2015 2.00000
8 -15.9760 2.00000
9 -15.8471 2.00000
10 -13.6112 2.00000
11 -13.0847 2.00000
12 -12.1612 2.00000
13 -11.6997 2.00000
14 -11.4084 2.00000
15 -10.9619 2.00000
16 -10.6933 2.00000
17 -9.8924 2.00000
18 -9.8455 2.00000
19 -9.7674 2.00000
20 -9.6894 2.00000
21 -8.6517 2.00000
22 -8.2356 2.00000
23 -7.9772 2.00000
24 -7.9322 2.00000
25 -7.6258 2.00000
26 -7.3382 2.00000
27 -7.1578 2.00000
28 -6.9174 2.00000
29 -6.8495 2.00000
30 -6.5362 2.00000
31 -6.4547 2.00000
32 -6.3328 2.00000
33 -5.9247 2.00000
34 -5.6912 2.00000
35 -2.8271 0.92616
36 -0.0967 -0.00000
37 0.3770 -0.00000
38 0.5550 -0.00000
39 0.8899 -0.00000
40 0.9748 -0.00000
41 1.0420 -0.00000
42 1.3361 -0.00000
43 1.4961 -0.00000
44 1.9740 -0.00000
45 2.2383 -0.00000
46 2.6086 0.00000
47 2.7008 0.00000
48 2.7927 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
13.706 -16.796 -0.044 0.011 0.048 0.055 -0.014 -0.060
-16.796 20.612 0.056 -0.014 -0.061 -0.070 0.018 0.077
-0.044 0.056 -10.349 -0.043 -0.046 12.798 0.057 0.061
0.011 -0.014 -0.043 -10.288 -0.041 0.057 12.716 0.055
0.048 -0.061 -0.046 -0.041 -10.332 0.061 0.055 12.776
0.055 -0.070 12.798 0.057 0.061 -15.749 -0.077 -0.083
-0.014 0.018 0.057 12.716 0.055 -0.077 -15.639 -0.075
-0.060 0.077 0.061 0.055 12.776 -0.083 -0.075 -15.720
total augmentation occupancy for first ion, spin component: 1
2.963 0.548 0.144 -0.037 -0.173 0.060 -0.015 -0.071
0.548 0.134 0.143 -0.037 -0.157 0.029 -0.007 -0.033
0.144 0.143 2.366 0.063 0.061 0.357 0.057 0.060
-0.037 -0.037 0.063 2.252 0.064 0.057 0.271 0.055
-0.173 -0.157 0.061 0.064 2.318 0.060 0.055 0.330
0.060 0.029 0.357 0.057 0.060 0.061 0.016 0.017
-0.015 -0.007 0.057 0.271 0.055 0.016 0.037 0.015
-0.071 -0.033 0.060 0.055 0.330 0.017 0.015 0.053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131009
Edisp (eV): -0.45803
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 904.18715 878.20126 -47.78483 546.95763 342.49451 512.37005
Hartree 1926.73159 1896.10411 1127.37255 440.07514 245.33745 412.58979
E(xc) -300.84660 -301.10598 -301.73255 0.05349 0.32915 0.15476
Local -3647.45368 -3603.07507 -1927.32216 -987.50474 -573.65818 -923.46163
n-local -146.54734 -146.87323 -147.59157 2.54486 1.67691 1.90215
augment 37.01050 38.06517 39.29179 -0.17182 -0.93013 -0.20583
Kinetic 1198.79808 1212.91548 1232.21825 -4.24371 -14.17924 -4.24019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.15064 0.01980 -0.02879 -0.11280 0.00158 -0.10316
-------------------------------------------------------------------------------------
Total -11.24061 -8.71813 -8.54700 -2.40194 1.07205 -0.99406
in kB -18.00945 -13.96800 -13.69380 -3.84834 1.71761 -1.59267
external pressure = -15.22 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.197E+03 0.181E+03 -.544E+02 0.216E+03 -.199E+03 0.589E+02 -.193E+02 0.182E+02 -.463E+01 0.238E-01 0.225E-01 -.256E-02
0.106E+03 -.273E+03 0.493E+02 -.114E+03 0.304E+03 -.335E+02 0.886E+01 -.305E+02 -.146E+02 -.178E-02 0.201E-02 -.481E-01
-.101E+02 -.198E+02 -.300E+03 0.377E+02 0.963E+01 0.320E+03 -.279E+02 0.104E+02 -.198E+02 0.665E-01 -.290E-01 -.151E-01
-.211E+03 0.432E+02 0.614E+02 0.229E+03 -.620E+02 -.771E+02 -.190E+02 0.188E+02 0.160E+02 -.174E-01 -.380E-01 0.156E-01
0.211E+03 0.717E+02 -.197E+03 -.222E+03 -.395E+02 0.207E+03 0.106E+02 -.324E+02 -.955E+01 0.490E-02 0.220E-01 -.129E-01
-.486E+00 -.965E+02 0.189E+03 0.216E+02 0.118E+03 -.195E+03 -.216E+02 -.211E+02 0.523E+01 0.143E-01 -.269E-01 0.185E-01
0.498E+01 0.261E+03 0.131E+03 -.384E+02 -.273E+03 -.137E+03 0.338E+02 0.118E+02 0.707E+01 0.178E-01 0.219E-01 0.847E-03
-.634E+01 0.819E+02 0.854E+00 0.400E+01 -.833E+02 -.173E+01 0.204E+01 0.141E+01 0.582E+00 0.164E-01 0.853E-02 -.824E-03
-.667E+02 0.160E+01 -.444E+02 0.604E+02 0.265E+01 0.433E+02 0.584E+01 -.332E+01 0.264E+00 0.347E-01 -.198E-01 -.210E-04
-.997E+02 -.171E+03 -.397E+02 0.101E+03 0.177E+03 0.418E+02 -.159E+01 -.676E+01 -.202E+01 0.117E-01 -.583E-02 0.261E-02
0.168E+03 -.209E+02 0.147E+03 -.174E+03 0.202E+02 -.150E+03 0.651E+01 0.702E+00 0.300E+01 -.178E-01 -.776E-02 -.399E-02
0.180E+02 -.646E+02 0.242E+02 -.217E+02 0.679E+02 -.268E+02 0.366E+01 -.343E+01 0.264E+01 0.685E-02 -.111E-02 0.160E-02
-.636E+02 -.387E+02 0.741E+01 0.683E+02 0.397E+02 -.868E+01 -.508E+01 -.183E+01 0.112E+01 -.113E-02 -.119E-02 0.508E-03
-.135E+02 -.318E+02 -.711E+02 0.127E+02 0.322E+02 0.768E+02 0.699E+00 -.322E+00 -.566E+01 0.357E-02 -.134E-02 -.129E-02
0.243E+02 0.493E+02 0.608E+02 -.243E+02 -.542E+02 -.642E+02 -.162E+00 0.477E+01 0.328E+01 -.340E-02 0.154E-02 -.185E-03
0.724E+02 -.195E+00 -.166E+02 -.768E+02 -.207E+00 0.207E+02 0.420E+01 0.335E+00 -.401E+01 -.446E-02 -.552E-03 -.209E-02
0.321E+02 -.485E+02 0.534E+02 -.327E+02 0.523E+02 -.560E+02 0.136E+01 -.405E+01 0.323E+01 -.425E-02 -.303E-02 -.343E-03
0.305E+02 -.199E+02 0.853E+02 -.339E+02 0.166E+02 -.929E+02 0.307E+01 0.292E+01 0.716E+01 0.300E-02 -.290E-02 -.613E-03
-.396E+02 0.101E+02 0.440E+01 0.395E+02 -.104E+02 -.444E+01 -.112E-02 0.427E-01 0.150E-01 -.280E-02 -.249E-02 -.352E-03
0.549E+02 0.907E+02 -.509E+02 -.576E+02 -.972E+02 0.533E+02 0.313E+01 0.695E+01 -.276E+01 -.292E-02 0.587E-03 0.116E-02
-.838E+02 0.635E+02 0.383E+02 0.908E+02 -.670E+02 -.403E+02 -.713E+01 0.368E+01 0.208E+01 0.650E-02 0.332E-02 -.227E-03
0.806E+02 -.424E+02 -.638E+02 -.865E+02 0.449E+02 0.661E+02 0.663E+01 -.299E+01 -.286E+01 0.257E-02 -.198E-02 0.211E-02
-----------------------------------------------------------------------------------------------
0.111E+02 0.267E+02 0.142E+02 -.568E-13 0.142E-13 0.568E-13 -.113E+02 -.266E+02 -.142E+02 0.157E+00 -.595E-01 -.456E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63603 4.17196 5.24220 0.271559 0.303815 -0.056683
4.85101 6.64670 4.88560 0.753810 0.792611 1.121308
5.61986 5.95340 7.36673 -0.249665 0.177797 0.196919
7.50433 6.35735 5.46578 -0.366091 -0.042399 0.278074
3.03477 3.45961 5.62031 -0.151152 -0.123712 0.177748
3.77538 4.77023 3.40151 -0.353265 0.213348 -0.271285
4.37056 2.19329 3.71915 0.399033 -0.157028 0.244027
4.24433 3.62144 4.52384 -0.295575 0.044350 -0.301447
5.92090 5.73953 5.76338 -0.433576 0.903977 -0.797147
7.76142 7.75930 5.88297 -0.411342 -0.256353 0.108074
2.48758 4.67329 2.70995 0.271051 0.002585 0.190587
7.04731 8.42220 5.37056 -0.088608 -0.070070 0.013206
8.79173 8.10495 5.64347 -0.297797 -0.745869 -0.164004
7.62375 7.82501 6.97134 -0.048042 0.064152 0.040879
2.51472 3.77280 2.09215 -0.151510 -0.262872 -0.160320
1.69750 4.60283 3.46405 -0.244056 -0.076923 0.093946
2.24086 5.53856 2.04188 0.740100 -0.201323 0.554318
4.51270 6.28327 4.05292 -0.296228 -0.435012 -0.382210
9.22097 5.91694 5.27439 -0.042115 -0.235207 -0.034059
2.67855 2.60566 5.93613 0.377671 0.381671 -0.324425
5.22013 1.78457 3.48648 -0.078610 0.172185 0.062082
4.77004 6.33153 7.69921 0.694407 -0.449723 -0.589589
-----------------------------------------------------------------------------------
total drift: 0.001716 0.009257 -0.000176
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.9293816602 eV
energy without entropy= -121.8732482894 energy(sigma->0) = -121.91067054
d Force = 0.4731130E-01[ 0.102E-02, 0.936E-01] d Energy = 0.4684753E-01 0.464E-03
d Force =-0.1142715E+02[-0.115E+02,-0.113E+02] d Ewald =-0.1142814E+02 0.998E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9017296E-01 (-0.8727595E+00)
number of electron 68.9999932 magnetization
augmentation part 4.6268366 magnetization
free energy = -0.121561519176E+03 energy without entropy= -0.121505350072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1473418E-01 (-0.2175416E-01)
number of electron 68.9999932 magnetization
augmentation part 4.6286640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9617
0.9617
free energy = -0.121576253358E+03 energy without entropy= -0.121520077226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1948548E-02 (-0.8574748E-03)
number of electron 68.9999932 magnetization
augmentation part 4.6262719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
1.2828 1.2828
free energy = -0.121574304810E+03 energy without entropy= -0.121518128355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.7085006E-03 (-0.3111228E-03)
number of electron 68.9999932 magnetization
augmentation part 4.6269250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
2.1917 0.9316 0.9316
free energy = -0.121573596309E+03 energy without entropy= -0.121517420070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.1414503E-04 (-0.7116937E-04)
number of electron 68.9999932 magnetization
augmentation part 4.6265808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
2.3717 1.0570 1.0570 0.8676
free energy = -0.121573582164E+03 energy without entropy= -0.121517405243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.7844002E-04 (-0.4367717E-04)
number of electron 68.9999932 magnetization
augmentation part 4.6263672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
2.4132 1.1906 1.1906 0.8861 0.8861
free energy = -0.121573660604E+03 energy without entropy= -0.121517483322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.8726905E-04 (-0.5403028E-05)
number of electron 68.9999932 magnetization
augmentation part 4.6264072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
2.5295 1.3960 1.3960 0.8525 0.9719 0.9719
free energy = -0.121573747873E+03 energy without entropy= -0.121517570822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1355701E-03 (-0.5863863E-05)
number of electron 68.9999932 magnetization
augmentation part 4.6264877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
2.7518 2.0612 1.1453 1.1453 0.9406 0.9682 0.9682
free energy = -0.121573883444E+03 energy without entropy= -0.121517706896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1209595E-03 (-0.2023520E-05)
number of electron 68.9999932 magnetization
augmentation part 4.6265286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
3.1492 2.3399 1.3287 1.3287 0.9476 0.9476 0.9658 0.9658
free energy = -0.121574004403E+03 energy without entropy= -0.121517828328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8032647E-04 (-0.1956551E-05)
number of electron 68.9999932 magnetization
augmentation part 4.6264821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6043
4.2057 2.3771 1.5572 1.5572 0.9731 0.9731 0.8923 0.9517 0.9517
free energy = -0.121574084729E+03 energy without entropy= -0.121517908965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4198201E-04 (-0.4661431E-06)
number of electron 68.9999932 magnetization
augmentation part 4.6264733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
5.0832 2.6013 1.5293 1.5293 1.1572 1.1572 0.9925 0.9925 0.9166 0.9166
free energy = -0.121574126711E+03 energy without entropy= -0.121517951245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2565118E-04 (-0.5577602E-06)
number of electron 68.9999932 magnetization
augmentation part 4.6264731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7132
5.6591 2.5565 1.6894 1.5249 1.5249 1.0148 1.0148 0.9961 0.9961 0.9342
0.9342
free energy = -0.121574152363E+03 energy without entropy= -0.121517977139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1443772E-04 (-0.1468836E-06)
number of electron 68.9999932 magnetization
augmentation part 4.6264823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8024
6.3278 2.7512 2.4163 1.5651 1.5651 1.1137 1.1137 1.0020 1.0020 0.9227
0.9227 0.9261
free energy = -0.121574166800E+03 energy without entropy= -0.121517991642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.8788794E-05 (-0.1547751E-06)
number of electron 68.9999932 magnetization
augmentation part 4.6264823 magnetization
free energy = -0.121574175589E+03 energy without entropy= -0.121518000486E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.9309 2 -79.0156 3 -79.5192 4 -79.9335 5 -79.6565
6 -79.7963 7 -79.8639 8 -93.8692 9 -93.7769 10 -58.7191
11 -58.7255 12 -41.0097 13 -40.9565 14 -40.9603 15 -41.0405
16 -40.9215 17 -41.0259 18 -42.8299 19 -39.1755 20 -44.0361
21 -44.2408 22 -43.8409
E-fermi : -2.9092 XC(G=0): -2.7415 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9797 2.00000
2 -24.4686 2.00000
3 -24.0592 2.00000
4 -23.8590 2.00000
5 -23.8020 2.00000
6 -23.6217 2.00000
7 -23.1493 2.00000
8 -16.0753 2.00000
9 -15.9259 2.00000
10 -13.6360 2.00000
11 -13.0161 2.00000
12 -12.1648 2.00000
13 -11.5683 2.00000
14 -11.4323 2.00000
15 -11.0711 2.00000
16 -10.7515 2.00000
17 -9.9789 2.00000
18 -9.8956 2.00000
19 -9.8463 2.00000
20 -9.7331 2.00000
21 -8.7193 2.00000
22 -8.2815 2.00000
23 -7.9603 2.00000
24 -7.8991 2.00000
25 -7.5216 2.00000
26 -7.3587 2.00000
27 -7.1912 2.00000
28 -6.8623 2.00000
29 -6.8491 2.00000
30 -6.5143 2.00000
31 -6.4688 2.00000
32 -6.3575 2.00000
33 -5.9959 2.00000
34 -5.7496 2.00000
35 -2.9171 1.06622
36 -0.3559 -0.00000
37 0.5694 -0.00000
38 0.7383 -0.00000
39 0.9235 -0.00000
40 1.1391 -0.00000
41 1.4014 -0.00000
42 1.6373 -0.00000
43 1.8775 -0.00000
44 2.0839 -0.00000
45 2.1960 -0.00000
46 2.2990 -0.00000
47 2.3871 -0.00000
48 2.5184 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9802 2.00000
2 -24.4690 2.00000
3 -24.0597 2.00000
4 -23.8596 2.00000
5 -23.8024 2.00000
6 -23.6221 2.00000
7 -23.1498 2.00000
8 -16.0756 2.00000
9 -15.9260 2.00000
10 -13.6363 2.00000
11 -13.0167 2.00000
12 -12.1656 2.00000
13 -11.5688 2.00000
14 -11.4329 2.00000
15 -11.0724 2.00000
16 -10.7510 2.00000
17 -9.9808 2.00000
18 -9.9067 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.716 -16.809 -0.045 0.012 0.047 0.057 -0.015 -0.059
-16.809 20.630 0.058 -0.015 -0.060 -0.073 0.019 0.075
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0.012 -0.015 -0.042 -10.301 -0.042 0.057 12.734 0.056
0.047 -0.060 -0.047 -0.042 -10.346 0.062 0.056 12.794
0.057 -0.073 12.818 0.057 0.062 -15.777 -0.076 -0.084
-0.015 0.019 0.057 12.734 0.056 -0.076 -15.664 -0.075
-0.059 0.075 0.062 0.056 12.794 -0.084 -0.075 -15.745
total augmentation occupancy for first ion, spin component: 1
2.969 0.552 0.152 -0.038 -0.169 0.062 -0.015 -0.069
0.552 0.135 0.146 -0.039 -0.154 0.029 -0.007 -0.033
0.152 0.146 2.378 0.066 0.064 0.361 0.057 0.061
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-0.169 -0.154 0.064 0.065 2.322 0.061 0.056 0.332
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130996
Edisp (eV): -0.45838
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 914.05545 891.39091 -58.73248 551.51368 339.19889 515.39554
Hartree 1930.27113 1903.17594 1127.46669 442.16535 244.76175 413.48725
E(xc) -301.06018 -301.30400 -301.92151 0.06367 0.34839 0.14201
Local -3659.92814 -3622.03620 -1918.51127 -993.89727 -570.17694 -927.54673
n-local -146.58129 -146.70101 -148.19185 2.70722 1.50919 2.35809
augment 37.01575 38.00687 39.41466 -0.19494 -0.92797 -0.21331
Kinetic 1199.85932 1212.65154 1234.43522 -4.99509 -14.64549 -4.45333
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.15287 0.01626 -0.03140 -0.11339 -0.00041 -0.10753
-------------------------------------------------------------------------------------
Total -9.49050 -7.76935 -9.04160 -2.75078 0.06741 -0.93801
in kB -15.20546 -12.44788 -14.48625 -4.40723 0.10800 -1.50286
external pressure = -14.05 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.182E+03 -.532E+02 0.214E+03 -.201E+03 0.581E+02 -.190E+02 0.186E+02 -.516E+01 0.229E-03 -.260E-04 -.144E-03
0.110E+03 -.273E+03 0.523E+02 -.119E+03 0.305E+03 -.384E+02 0.916E+01 -.315E+02 -.140E+02 0.385E-03 -.109E-03 -.138E-03
-.110E+02 -.180E+02 -.300E+03 0.399E+02 0.738E+01 0.319E+03 -.285E+02 0.105E+02 -.192E+02 0.230E-03 -.191E-03 0.126E-03
-.215E+03 0.426E+02 0.604E+02 0.235E+03 -.611E+02 -.756E+02 -.196E+02 0.186E+02 0.153E+02 -.486E-03 0.153E-04 0.209E-03
0.210E+03 0.711E+02 -.197E+03 -.220E+03 -.384E+02 0.206E+03 0.105E+02 -.325E+02 -.959E+01 -.782E-04 -.111E-03 0.695E-04
-.840E+00 -.978E+02 0.189E+03 0.219E+02 0.119E+03 -.194E+03 -.213E+02 -.213E+02 0.554E+01 -.139E-04 -.137E-03 0.137E-03
0.471E+01 0.260E+03 0.128E+03 -.385E+02 -.272E+03 -.134E+03 0.340E+02 0.120E+02 0.620E+01 0.380E-03 -.110E-03 0.261E-03
-.647E+01 0.824E+02 0.134E+01 0.409E+01 -.837E+02 -.225E+01 0.200E+01 0.918E+00 0.894E+00 0.198E-03 0.370E-04 0.121E-03
-.645E+02 0.301E+01 -.439E+02 0.585E+02 0.152E+01 0.428E+02 0.534E+01 -.349E+01 0.125E+01 0.404E-03 -.335E-03 0.218E-03
-.101E+03 -.172E+03 -.399E+02 0.102E+03 0.178E+03 0.420E+02 -.157E+01 -.690E+01 -.209E+01 -.198E-03 -.189E-03 -.111E-03
0.169E+03 -.188E+02 0.147E+03 -.176E+03 0.181E+02 -.150E+03 0.663E+01 0.699E+00 0.308E+01 -.108E-03 -.343E-04 0.266E-04
0.175E+02 -.651E+02 0.245E+02 -.214E+02 0.686E+02 -.272E+02 0.367E+01 -.349E+01 0.269E+01 0.105E-04 -.298E-04 -.285E-04
-.642E+02 -.383E+02 0.783E+01 0.691E+02 0.394E+02 -.915E+01 -.514E+01 -.177E+01 0.116E+01 -.669E-04 -.858E-05 -.478E-04
-.140E+02 -.322E+02 -.714E+02 0.132E+02 0.326E+02 0.773E+02 0.665E+00 -.353E+00 -.573E+01 -.405E-04 -.666E-04 -.333E-04
0.244E+02 0.492E+02 0.610E+02 -.245E+02 -.542E+02 -.644E+02 -.134E+00 0.475E+01 0.332E+01 -.577E-04 0.255E-04 0.375E-04
0.726E+02 -.338E+00 -.165E+02 -.771E+02 -.550E-01 0.206E+02 0.424E+01 0.305E+00 -.401E+01 -.118E-04 -.400E-04 -.410E-04
0.318E+02 -.494E+02 0.539E+02 -.325E+02 0.535E+02 -.568E+02 0.130E+01 -.420E+01 0.328E+01 -.134E-04 -.763E-04 0.418E-04
0.298E+02 -.196E+02 0.822E+02 -.326E+02 0.169E+02 -.881E+02 0.281E+01 0.279E+01 0.644E+01 -.530E-04 -.136E-03 -.237E-03
-.392E+02 0.999E+01 0.445E+01 0.391E+02 -.103E+02 -.450E+01 0.918E-02 0.389E-01 0.110E-01 -.704E-04 -.298E-04 -.927E-05
0.550E+02 0.918E+02 -.510E+02 -.579E+02 -.990E+02 0.536E+02 0.319E+01 0.720E+01 -.282E+01 -.105E-04 0.487E-04 -.340E-04
-.843E+02 0.635E+02 0.389E+02 0.918E+02 -.672E+02 -.411E+02 -.728E+01 0.374E+01 0.218E+01 0.363E-04 0.768E-05 0.296E-04
0.823E+02 -.425E+02 -.644E+02 -.891E+02 0.454E+02 0.670E+02 0.699E+01 -.311E+01 -.296E+01 0.960E-04 -.594E-04 -.736E-05
-----------------------------------------------------------------------------------------------
0.120E+02 0.285E+02 0.141E+02 -.185E-12 -.142E-12 -.568E-13 -.120E+02 -.284E+02 -.141E+02 0.761E-03 -.155E-02 0.444E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63353 4.18621 5.23992 0.232969 0.077768 -0.232353
4.85802 6.66879 4.89762 0.195723 0.332593 -0.097481
5.62082 5.95506 7.36598 0.372475 -0.132617 -0.333453
7.48855 6.35523 5.47470 0.001317 0.043774 0.156057
3.03417 3.45982 5.62054 0.157939 0.318070 -0.113674
3.77024 4.77006 3.40107 -0.222235 0.314165 -0.259063
4.37645 2.19077 3.72572 0.122647 0.154381 0.365663
4.24602 3.63275 4.51744 -0.395918 -0.403633 -0.017007
5.92558 5.74382 5.74619 -0.664256 1.045507 0.108108
7.75259 7.75572 5.88574 -0.322153 -0.342037 0.035818
2.48772 4.66725 2.71373 0.241639 -0.007667 0.170318
7.04654 8.41944 5.37149 -0.176735 -0.005691 -0.024906
8.78281 8.08679 5.64008 -0.219112 -0.689711 -0.172290
7.62305 7.82633 6.97094 -0.089411 0.059865 0.150531
2.51122 3.77066 2.09034 -0.132492 -0.274179 -0.139661
1.69461 4.60208 3.46349 -0.258665 -0.096317 0.126479
2.25936 5.53395 2.05555 0.607602 -0.060352 0.387584
4.50888 6.27552 4.05320 0.025866 0.052388 0.510832
9.21921 5.91153 5.27369 -0.026547 -0.236689 -0.039379
2.68514 2.61086 5.93040 0.229843 -0.001582 -0.190151
5.22050 1.78749 3.48732 0.177603 0.057250 -0.009322
4.77947 6.32426 7.68887 0.141901 -0.205285 -0.382649
-----------------------------------------------------------------------------------
total drift: 0.017566 0.012123 -0.008318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.0325574319 eV
energy without entropy= -121.9763823290 energy(sigma->0) = -122.01383240
d Force = 0.1029461E+00[ 0.582E-01, 0.148E+00] d Energy = 0.1031758E+00-0.230E-03
d Force =-0.1210987E+02[-0.122E+02,-0.120E+02] d Ewald =-0.1211034E+02 0.467E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.103176 1 .order -0.102946 -0.147705 -0.058187
(g-gl).g = 0.455E+00 g.g = 0.455E+00 gl.gl = 0.966E+00
g(Force) = 0.455E+00 g(Stress)= 0.000E+00 ortho = 0.466E-02
gamma = 0.47049
trial = 0.32311
opt step = 0.53313 (harmonic = 0.53313) maximal distance =0.03644970
next E = -122.051239 (d E = -0.12186)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1381048E-01 (-0.3688260E+00)
number of electron 68.9999964 magnetization
augmentation part 4.6313199 magnetization
free energy = -0.121587977283E+03 energy without entropy= -0.121531782682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.6156075E-02 (-0.9119668E-02)
number of electron 68.9999964 magnetization
augmentation part 4.6321687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9741
0.9741
free energy = -0.121594133358E+03 energy without entropy= -0.121537934736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.8156809E-03 (-0.3711901E-03)
number of electron 68.9999964 magnetization
augmentation part 4.6308091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.2232 1.3343
free energy = -0.121593317677E+03 energy without entropy= -0.121537118829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.3366024E-03 (-0.1316885E-03)
number of electron 68.9999964 magnetization
augmentation part 4.6312599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
2.2018 0.9271 0.9271
free energy = -0.121592981075E+03 energy without entropy= -0.121536782354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.4320743E-04 (-0.2905011E-04)
number of electron 68.9999964 magnetization
augmentation part 4.6310568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
2.3623 1.0451 1.0451 0.8744
free energy = -0.121592937867E+03 energy without entropy= -0.121536738690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1108897E-04 (-0.1737986E-04)
number of electron 68.9999964 magnetization
augmentation part 4.6309063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
2.4217 1.2138 1.2138 0.8785 0.8785
free energy = -0.121592948956E+03 energy without entropy= -0.121536749543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2207966E-04 (-0.1924132E-05)
number of electron 68.9999964 magnetization
augmentation part 4.6309177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
2.5327 1.6456 1.2244 0.8806 0.9743 0.9743
free energy = -0.121592971036E+03 energy without entropy= -0.121536771688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4265314E-04 (-0.3005326E-05)
number of electron 68.9999964 magnetization
augmentation part 4.6309771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
2.7157 1.7412 1.4313 1.0500 1.0500 0.9638 0.9638
free energy = -0.121593013689E+03 energy without entropy= -0.121536814542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.4093740E-04 (-0.9604736E-06)
number of electron 68.9999964 magnetization
augmentation part 4.6309910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
2.8584 2.3204 1.2894 1.2894 0.9618 0.9618 0.9510 0.9510
free energy = -0.121593054626E+03 energy without entropy= -0.121536855743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1894196E-04 (-0.6389565E-06)
number of electron 68.9999964 magnetization
augmentation part 4.6309918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
3.4413 2.3043 1.5279 1.5279 0.9506 0.9506 0.9781 0.9781 0.7813
free energy = -0.121593073568E+03 energy without entropy= -0.121536874740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2220259E-04 (-0.3252432E-06)
number of electron 68.9999964 magnetization
augmentation part 4.6309692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6366
4.8266 2.5671 1.6929 1.3395 1.1163 1.1163 0.9789 0.9789 0.8747 0.8747
free energy = -0.121593095771E+03 energy without entropy= -0.121536897069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1231730E-04 (-0.1805084E-06)
number of electron 68.9999964 magnetization
augmentation part 4.6309647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6195
5.1082 2.6027 1.5126 1.5126 1.2837 1.2837 0.9686 0.9686 0.9191 0.9191
0.7352
free energy = -0.121593108088E+03 energy without entropy= -0.121536909519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.8386090E-05 (-0.1430300E-06)
number of electron 68.9999964 magnetization
augmentation part 4.6309647 magnetization
free energy = -0.121593116474E+03 energy without entropy= -0.121536917995E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.9761 2 -79.0147 3 -79.4113 4 -79.9541 5 -79.6422
6 -79.8854 7 -79.8650 8 -93.9031 9 -93.7249 10 -58.7225
11 -58.7548 12 -41.0386 13 -40.9703 14 -40.9842 15 -41.0777
16 -40.9611 17 -41.0843 18 -42.6857 19 -39.2046 20 -44.0914
21 -44.2861 22 -43.8503
E-fermi : -2.9551 XC(G=0): -2.7345 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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4 -23.8999 2.00000
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34 -5.7912 2.00000
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41 1.4296 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0308 2.00000
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3 -24.1208 2.00000
4 -23.8999 2.00000
5 -23.8208 2.00000
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21 -8.7667 2.00000
22 -8.3138 2.00000
23 -7.9538 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.0308 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0306 2.00000
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3 -24.1208 2.00000
4 -23.9000 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.0306 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.1204 2.00000
4 -23.8997 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.723 -16.818 -0.046 0.013 0.046 0.058 -0.016 -0.058
-16.818 20.641 0.059 -0.016 -0.059 -0.074 0.020 0.074
-0.046 0.059 -10.373 -0.042 -0.047 12.831 0.056 0.063
0.013 -0.016 -0.042 -10.309 -0.042 0.056 12.746 0.056
0.046 -0.059 -0.047 -0.042 -10.354 0.063 0.056 12.806
0.058 -0.074 12.831 0.056 0.063 -15.795 -0.076 -0.085
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-0.058 0.074 0.063 0.056 12.806 -0.085 -0.076 -15.761
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130985
Edisp (eV): -0.45858
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 920.46582 899.94380 -65.70672 554.46864 337.07314 517.39912
Hartree 1932.46535 1907.85492 1127.62295 443.48878 244.35933 414.07392
E(xc) -301.20357 -301.43629 -302.04823 0.06965 0.36017 0.13393
Local -3667.88681 -3634.44066 -1912.95428 -998.00619 -567.90490 -930.23020
n-local -146.58899 -146.57016 -148.57535 2.82401 1.42482 2.64044
augment 37.01504 37.96551 39.48783 -0.21043 -0.92818 -0.21905
Kinetic 1200.59388 1212.50018 1235.90369 -5.47680 -14.93773 -4.58946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.15468 0.01345 -0.03351 -0.11386 -0.00187 -0.11057
-------------------------------------------------------------------------------------
Total -8.26363 -7.13892 -9.27330 -2.95619 -0.55522 -0.90187
in kB -13.23981 -11.43781 -14.85748 -4.73634 -0.88956 -1.44495
external pressure = -13.18 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.193E+03 0.183E+03 -.524E+02 0.212E+03 -.202E+03 0.576E+02 -.188E+02 0.188E+02 -.550E+01 0.784E-04 0.667E-03 0.246E-03
0.113E+03 -.274E+03 0.541E+02 -.122E+03 0.306E+03 -.413E+02 0.936E+01 -.320E+02 -.136E+02 0.419E-03 0.581E-03 0.853E-03
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0.209E+03 0.708E+02 -.196E+03 -.219E+03 -.376E+02 0.206E+03 0.104E+02 -.325E+02 -.961E+01 -.158E-03 -.912E-04 0.276E-04
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-.630E+02 0.396E+01 -.434E+02 0.572E+02 0.782E+00 0.423E+02 0.497E+01 -.361E+01 0.183E+01 -.282E-03 0.713E-03 -.437E-03
-.102E+03 -.172E+03 -.400E+02 0.103E+03 0.179E+03 0.421E+02 -.156E+01 -.699E+01 -.214E+01 -.408E-03 -.240E-03 -.309E-03
0.170E+03 -.174E+02 0.147E+03 -.177E+03 0.166E+02 -.150E+03 0.671E+01 0.699E+00 0.312E+01 -.145E-03 -.951E-04 0.169E-03
0.173E+02 -.655E+02 0.247E+02 -.211E+02 0.690E+02 -.274E+02 0.367E+01 -.353E+01 0.273E+01 -.110E-04 -.869E-04 -.709E-04
-.646E+02 -.381E+02 0.810E+01 0.696E+02 0.392E+02 -.946E+01 -.518E+01 -.173E+01 0.119E+01 -.897E-04 0.785E-05 -.109E-03
-.143E+02 -.324E+02 -.716E+02 0.136E+02 0.329E+02 0.776E+02 0.643E+00 -.374E+00 -.577E+01 -.759E-04 -.102E-03 -.111E-03
0.245E+02 0.492E+02 0.611E+02 -.246E+02 -.542E+02 -.646E+02 -.115E+00 0.473E+01 0.335E+01 -.860E-04 -.335E-04 0.264E-04
0.728E+02 -.431E+00 -.165E+02 -.773E+02 0.453E-01 0.206E+02 0.427E+01 0.286E+00 -.400E+01 -.833E-04 -.435E-04 -.815E-06
0.316E+02 -.500E+02 0.542E+02 -.323E+02 0.543E+02 -.572E+02 0.125E+01 -.430E+01 0.331E+01 -.760E-04 0.725E-05 0.940E-05
0.293E+02 -.195E+02 0.802E+02 -.317E+02 0.172E+02 -.852E+02 0.265E+01 0.270E+01 0.601E+01 0.212E-03 0.256E-03 0.491E-03
-.389E+02 0.993E+01 0.448E+01 0.389E+02 -.102E+02 -.453E+01 0.150E-01 0.371E-01 0.859E-02 -.691E-04 -.448E-04 -.859E-04
0.550E+02 0.926E+02 -.511E+02 -.581E+02 -.100E+03 0.539E+02 0.324E+01 0.737E+01 -.286E+01 -.596E-04 -.168E-04 -.473E-04
-.846E+02 0.635E+02 0.394E+02 0.924E+02 -.673E+02 -.417E+02 -.737E+01 0.377E+01 0.225E+01 0.325E-03 -.142E-03 -.658E-04
0.834E+02 -.426E+02 -.647E+02 -.909E+02 0.458E+02 0.675E+02 0.724E+01 -.319E+01 -.302E+01 -.193E-03 0.560E-04 0.404E-05
-----------------------------------------------------------------------------------------------
0.126E+02 0.296E+02 0.142E+02 0.114E-12 0.711E-13 -.853E-13 -.125E+02 -.296E+02 -.142E+02 -.167E-02 0.145E-02 0.939E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63190 4.19547 5.23844 0.198777 -0.081854 -0.350600
4.86257 6.68315 4.90543 -0.132460 0.052360 -0.786307
5.62144 5.95614 7.36549 0.798892 -0.338995 -0.663268
7.47829 6.35385 5.48050 0.278319 0.115398 0.072528
3.03377 3.45997 5.62070 0.357422 0.617679 -0.302690
3.76690 4.76995 3.40079 -0.136944 0.382119 -0.253435
4.38028 2.18913 3.72999 -0.061262 0.355886 0.448207
4.24711 3.64011 4.51329 -0.453131 -0.701705 0.173612
5.92862 5.74661 5.73501 -0.838453 1.132419 0.670408
7.74684 7.75340 5.88754 -0.258080 -0.396774 -0.011119
2.48782 4.66332 2.71618 0.218001 -0.017736 0.154234
7.04603 8.41764 5.37209 -0.234206 0.037247 -0.050783
8.77701 8.07498 5.63787 -0.170026 -0.654063 -0.177228
7.62260 7.82720 6.97068 -0.115442 0.057313 0.222534
2.50894 3.76927 2.08916 -0.119678 -0.280989 -0.126303
1.69273 4.60160 3.46312 -0.267989 -0.108268 0.147282
2.27138 5.53096 2.06444 0.521203 0.034255 0.277139
4.50639 6.27049 4.05338 0.203705 0.350241 0.996131
9.21806 5.90801 5.27323 -0.018551 -0.236643 -0.042502
2.68942 2.61425 5.92667 0.129962 -0.264099 -0.099693
5.22074 1.78939 3.48787 0.349018 -0.017714 -0.059254
4.78560 6.31954 7.68215 -0.249076 -0.036075 -0.238893
-----------------------------------------------------------------------------------
total drift: 0.025234 0.012813 -0.014914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.0516997154 eV
energy without entropy= -121.9955012359 energy(sigma->0) = -122.03296689
d Force = 0.1919709E-01[ 0.572E-03, 0.378E-01] d Energy = 0.1914228E-01 0.548E-04
d Force =-0.7988870E+01[-0.803E+01,-0.794E+01] d Ewald =-0.7989017E+01 0.147E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8219152E-01 (-0.5719625E+00)
number of electron 68.9999984 magnetization
augmentation part 4.6318686 magnetization
free energy = -0.121675299604E+03 energy without entropy= -0.121619079773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1034381E-01 (-0.1364276E-01)
number of electron 68.9999984 magnetization
augmentation part 4.6349138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9109
0.9109
free energy = -0.121685643419E+03 energy without entropy= -0.121629422146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1216147E-02 (-0.3812946E-03)
number of electron 68.9999984 magnetization
augmentation part 4.6330959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
1.0278 1.7765
free energy = -0.121684427272E+03 energy without entropy= -0.121628209208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1282941E-03 (-0.4086886E-03)
number of electron 68.9999984 magnetization
augmentation part 4.6329768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
1.9277 0.8659 0.8659
free energy = -0.121684298978E+03 energy without entropy= -0.121628082989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.4358658E-04 (-0.5883848E-04)
number of electron 68.9999984 magnetization
augmentation part 4.6331533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
2.3872 1.0339 1.0339 0.8073
free energy = -0.121684255391E+03 energy without entropy= -0.121628038867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1223640E-04 (-0.2479531E-04)
number of electron 68.9999984 magnetization
augmentation part 4.6329771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
2.3124 1.0350 1.0350 0.9639 0.9639
free energy = -0.121684267628E+03 energy without entropy= -0.121628050875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8274450E-05 (-0.2575888E-05)
number of electron 68.9999984 magnetization
augmentation part 4.6329771 magnetization
free energy = -0.121684275902E+03 energy without entropy= -0.121628059094E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8905 2 -79.0697 3 -79.4266 4 -79.9440 5 -79.6747
6 -79.8945 7 -79.8976 8 -93.8783 9 -93.6564 10 -58.7003
11 -58.7338 12 -41.0261 13 -40.9457 14 -40.9675 15 -41.0319
16 -40.9190 17 -41.0982 18 -42.7453 19 -39.2210 20 -44.0638
21 -44.2728 22 -43.8167
E-fermi : -2.9869 XC(G=0): -2.7270 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0447 2.00000
2 -24.5542 2.00000
3 -24.1646 2.00000
4 -23.9001 2.00000
5 -23.8361 2.00000
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8 -16.1201 2.00000
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34 -5.8076 2.00000
35 -2.9940 1.05992
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41 1.4375 -0.00000
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43 1.9304 -0.00000
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45 2.2153 -0.00000
46 2.3193 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0452 2.00000
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3 -24.1650 2.00000
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20 -9.7656 2.00000
21 -8.7309 2.00000
22 -8.2865 2.00000
23 -7.9708 2.00000
24 -7.9268 2.00000
25 -7.4934 2.00000
26 -7.3813 2.00000
27 -7.2007 2.00000
28 -6.8810 2.00000
29 -6.8563 2.00000
30 -6.5250 2.00000
31 -6.5005 2.00000
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34 -5.8170 2.00000
35 -2.9804 0.94496
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39 0.9504 -0.00000
40 1.2200 -0.00000
41 1.6372 -0.00000
42 1.6923 -0.00000
43 1.7446 -0.00000
44 1.8989 -0.00000
45 2.0009 -0.00000
46 2.2815 -0.00000
47 2.3799 0.00000
48 2.6936 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0452 2.00000
2 -24.5546 2.00000
3 -24.1650 2.00000
4 -23.9007 2.00000
5 -23.8364 2.00000
6 -23.5777 2.00000
7 -23.1780 2.00000
8 -16.1204 2.00000
9 -15.9642 2.00000
10 -13.6412 2.00000
11 -12.9681 2.00000
12 -12.2044 2.00000
13 -11.5157 2.00000
14 -11.4130 2.00000
15 -11.1480 2.00000
16 -10.7972 2.00000
17 -10.0607 2.00000
18 -9.9517 2.00000
19 -9.8749 2.00000
20 -9.7651 2.00000
21 -8.7320 2.00000
22 -8.2842 2.00000
23 -7.9708 2.00000
24 -7.9300 2.00000
25 -7.4938 2.00000
26 -7.3754 2.00000
27 -7.2054 2.00000
28 -6.8803 2.00000
29 -6.8601 2.00000
30 -6.5244 2.00000
31 -6.4947 2.00000
32 -6.3498 2.00000
33 -6.0383 2.00000
34 -5.8117 2.00000
35 -2.9945 1.06397
36 -0.2012 -0.00000
37 0.2400 -0.00000
38 0.9468 -0.00000
39 0.9916 -0.00000
40 1.2990 -0.00000
41 1.4325 -0.00000
42 1.7486 -0.00000
43 1.7688 -0.00000
44 1.8554 -0.00000
45 2.0585 -0.00000
46 2.2433 -0.00000
47 2.4499 0.00000
48 2.6076 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0453 2.00000
2 -24.5546 2.00000
3 -24.1650 2.00000
4 -23.9007 2.00000
5 -23.8366 2.00000
6 -23.5776 2.00000
7 -23.1778 2.00000
8 -16.1204 2.00000
9 -15.9642 2.00000
10 -13.6414 2.00000
11 -12.9676 2.00000
12 -12.2043 2.00000
13 -11.5160 2.00000
14 -11.4131 2.00000
15 -11.1479 2.00000
16 -10.7974 2.00000
17 -10.0604 2.00000
18 -9.9517 2.00000
19 -9.8748 2.00000
20 -9.7655 2.00000
21 -8.7315 2.00000
22 -8.2862 2.00000
23 -7.9712 2.00000
24 -7.9270 2.00000
25 -7.4935 2.00000
26 -7.3755 2.00000
27 -7.2068 2.00000
28 -6.8817 2.00000
29 -6.8587 2.00000
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31 -6.4947 2.00000
32 -6.3494 2.00000
33 -6.0405 2.00000
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35 -2.9934 1.05487
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.0453 2.00000
2 -24.5546 2.00000
3 -24.1650 2.00000
4 -23.9008 2.00000
5 -23.8364 2.00000
6 -23.5777 2.00000
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13 -11.5153 2.00000
14 -11.4129 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0450 2.00000
2 -24.5546 2.00000
3 -24.1650 2.00000
4 -23.9007 2.00000
5 -23.8366 2.00000
6 -23.5777 2.00000
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10 -13.6411 2.00000
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12 -12.2044 2.00000
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15 -11.1479 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.0451 2.00000
2 -24.5546 2.00000
3 -24.1649 2.00000
4 -23.9008 2.00000
5 -23.8365 2.00000
6 -23.5777 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.1646 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.710 -16.801 -0.045 0.013 0.047 0.057 -0.016 -0.059
-16.801 20.619 0.058 -0.016 -0.059 -0.073 0.020 0.075
-0.045 0.058 -10.357 -0.042 -0.046 12.808 0.056 0.062
0.013 -0.016 -0.042 -10.292 -0.041 0.056 12.722 0.055
0.047 -0.059 -0.046 -0.041 -10.337 0.062 0.055 12.782
0.057 -0.073 12.808 0.056 0.062 -15.763 -0.075 -0.083
-0.016 0.020 0.056 12.722 0.055 -0.075 -15.647 -0.074
-0.059 0.075 0.062 0.055 12.782 -0.083 -0.074 -15.728
total augmentation occupancy for first ion, spin component: 1
2.965 0.550 0.153 -0.037 -0.167 0.063 -0.015 -0.068
0.550 0.134 0.147 -0.041 -0.154 0.029 -0.007 -0.033
0.153 0.147 2.380 0.067 0.065 0.362 0.056 0.061
-0.037 -0.041 0.067 2.255 0.064 0.056 0.272 0.055
-0.167 -0.154 0.065 0.064 2.320 0.061 0.055 0.331
0.063 0.029 0.362 0.056 0.061 0.062 0.016 0.017
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130977
Edisp (eV): -0.45926
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 927.02970 907.98402 -67.40510 556.58955 336.16991 520.28242
Hartree 1938.49968 1914.81641 1126.98083 445.15539 243.33026 417.00742
E(xc) -301.33961 -301.55101 -302.19948 0.08127 0.37050 0.14149
Local -3680.78798 -3649.16356 -1910.99388 -1001.46141 -565.68286 -935.90022
n-local -146.34892 -146.50142 -148.27164 2.68187 1.34251 2.45421
augment 37.00703 37.91785 39.48828 -0.21785 -0.93931 -0.22308
Kinetic 1201.46279 1212.42737 1237.04183 -5.62360 -15.31121 -4.46992
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.15711 0.00946 -0.03575 -0.11217 -0.00035 -0.11606
-------------------------------------------------------------------------------------
Total -7.60410 -7.03054 -8.36459 -2.90694 -0.72055 -0.82373
in kB -12.18312 -11.26417 -13.40156 -4.65743 -1.15446 -1.31976
external pressure = -12.28 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.193E+03 0.182E+03 -.506E+02 0.212E+03 -.201E+03 0.557E+02 -.190E+02 0.186E+02 -.551E+01 -.161E-01 0.475E-02 -.453E-02
0.114E+03 -.275E+03 0.557E+02 -.123E+03 0.308E+03 -.435E+02 0.918E+01 -.328E+02 -.131E+02 -.508E-02 0.616E-02 0.420E-02
-.116E+02 -.154E+02 -.303E+03 0.413E+02 0.441E+01 0.322E+03 -.292E+02 0.108E+02 -.192E+02 -.779E-03 -.485E-03 -.139E-01
-.221E+03 0.438E+02 0.596E+02 0.241E+03 -.626E+02 -.741E+02 -.203E+02 0.189E+02 0.145E+02 -.125E-01 0.658E-02 0.292E-02
0.210E+03 0.706E+02 -.198E+03 -.221E+03 -.376E+02 0.208E+03 0.106E+02 -.326E+02 -.100E+02 0.528E-02 0.559E-02 -.714E-02
-.277E+01 -.995E+02 0.187E+03 0.243E+02 0.121E+03 -.193E+03 -.214E+02 -.217E+02 0.563E+01 -.101E-01 -.715E-03 -.195E-02
0.323E+01 0.261E+03 0.126E+03 -.368E+02 -.273E+03 -.131E+03 0.337E+02 0.126E+02 0.515E+01 -.856E-02 -.111E-03 0.490E-02
-.726E+01 0.814E+02 0.253E+01 0.490E+01 -.828E+02 -.325E+01 0.225E+01 0.977E+00 0.923E+00 -.479E-02 -.379E-02 -.164E-03
-.595E+02 0.422E+01 -.410E+02 0.540E+02 0.516E+00 0.402E+02 0.475E+01 -.410E+01 0.147E+01 -.654E-02 0.101E-03 0.527E-03
-.102E+03 -.175E+03 -.407E+02 0.104E+03 0.181E+03 0.428E+02 -.156E+01 -.697E+01 -.213E+01 -.380E-02 -.300E-02 -.161E-02
0.173E+03 -.149E+02 0.148E+03 -.179E+03 0.142E+02 -.151E+03 0.666E+01 0.635E+00 0.313E+01 0.626E-02 -.177E-02 0.383E-02
0.168E+02 -.659E+02 0.247E+02 -.206E+02 0.695E+02 -.275E+02 0.363E+01 -.355E+01 0.273E+01 -.152E-02 -.179E-03 -.545E-03
-.652E+02 -.378E+02 0.849E+01 0.703E+02 0.389E+02 -.987E+01 -.521E+01 -.166E+01 0.123E+01 0.654E-03 -.158E-03 -.426E-03
-.147E+02 -.329E+02 -.717E+02 0.140E+02 0.334E+02 0.776E+02 0.598E+00 -.422E+00 -.576E+01 -.945E-03 -.319E-03 0.144E-03
0.248E+02 0.491E+02 0.611E+02 -.248E+02 -.539E+02 -.645E+02 -.710E-01 0.466E+01 0.334E+01 0.150E-02 -.109E-02 0.648E-03
0.729E+02 -.436E+00 -.162E+02 -.774E+02 0.736E-01 0.201E+02 0.426E+01 0.266E+00 -.393E+01 0.179E-02 -.457E-03 0.104E-02
0.314E+02 -.508E+02 0.547E+02 -.322E+02 0.553E+02 -.579E+02 0.117E+01 -.442E+01 0.335E+01 0.123E-02 -.428E-03 0.823E-03
0.300E+02 -.180E+02 0.795E+02 -.325E+02 0.156E+02 -.846E+02 0.269E+01 0.284E+01 0.598E+01 -.173E-02 -.620E-03 -.887E-03
-.387E+02 0.997E+01 0.454E+01 0.387E+02 -.102E+02 -.459E+01 0.200E-01 0.369E-01 0.725E-02 0.153E-02 0.545E-03 -.144E-03
0.546E+02 0.925E+02 -.508E+02 -.576E+02 -.998E+02 0.534E+02 0.315E+01 0.728E+01 -.279E+01 0.473E-03 -.750E-03 -.449E-03
-.842E+02 0.632E+02 0.400E+02 0.916E+02 -.668E+02 -.423E+02 -.726E+01 0.372E+01 0.229E+01 -.240E-02 -.229E-04 -.300E-03
0.834E+02 -.420E+02 -.647E+02 -.907E+02 0.450E+02 0.674E+02 0.718E+01 -.312E+01 -.296E+01 -.212E-02 0.574E-03 -.372E-03
-----------------------------------------------------------------------------------------------
0.143E+02 0.301E+02 0.156E+02 -.156E-12 0.313E-12 0.853E-13 -.142E+02 -.301E+02 -.155E+02 -.582E-01 0.104E-01 -.134E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63244 4.20431 5.23288 0.059684 0.007892 -0.403534
4.86587 6.69889 4.90471 -0.270037 0.109504 -0.847091
5.63120 5.95342 7.35742 0.477320 -0.176920 -0.384774
7.47064 6.35371 5.48744 0.365727 0.094363 -0.012742
3.03743 3.46715 5.61741 0.122388 0.353435 -0.112333
3.76182 4.77418 3.39761 0.091629 0.237760 -0.037004
4.38362 2.19145 3.73960 0.087522 0.124408 0.302907
4.24311 3.63987 4.51088 -0.129943 -0.388827 0.189635
5.92227 5.76245 5.73086 -0.691506 0.634362 0.618338
7.73785 7.74643 5.88931 -0.158928 -0.296318 -0.020880
2.49040 4.65898 2.72052 0.040957 -0.122278 0.105847
7.04283 8.41617 5.37214 -0.234878 0.033218 -0.043599
8.76895 8.05508 5.63352 -0.135845 -0.576633 -0.161901
7.62081 7.82876 6.97294 -0.126073 0.049377 0.219516
2.50518 3.76460 2.08648 -0.100129 -0.184749 -0.047835
1.68770 4.59985 3.46442 -0.190633 -0.104551 0.087530
2.28999 5.52819 2.07696 0.378986 0.144550 0.123858
4.50609 6.26917 4.06492 0.139608 0.383236 0.882335
9.21664 5.90161 5.27226 -0.018359 -0.232673 -0.044384
2.69542 2.61480 5.92161 0.190218 -0.055864 -0.154900
5.22497 1.79119 3.48777 0.181942 0.073531 -0.012409
4.78922 6.31414 7.67235 -0.079650 -0.106823 -0.246582
-----------------------------------------------------------------------------------
total drift: 0.008633 0.012206 0.002115
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.1435329908 eV
energy without entropy= -122.0873161825 energy(sigma->0) = -122.12479405
d Force = 0.9186738E-01[ 0.755E-01, 0.108E+00] d Energy = 0.9183328E-01 0.341E-04
d Force =-0.1290549E+02[-0.129E+02,-0.129E+02] d Ewald =-0.1290573E+02 0.239E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.091833 1 .order -0.091867 -0.108233 -0.075502
(g-gl).g = 0.427E+00 g.g = 0.456E+00 gl.gl = 0.455E+00
g(Force) = 0.456E+00 g(Stress)= 0.000E+00 ortho = 0.272E-02
gamma = 0.93807
trial = 0.23606
opt step = 0.78060 (harmonic = 0.78060) maximal distance =0.06153924
next E = -122.230648 (d E = -0.17895)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3412030E-01 (-0.3042647E+01)
number of electron 68.9999977 magnetization
augmentation part 4.6330142 magnetization
free energy = -0.121718387931E+03 energy without entropy= -0.121662129001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.5745156E-01 (-0.7534857E-01)
number of electron 68.9999976 magnetization
augmentation part 4.6443811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8964
0.8964
free energy = -0.121775839494E+03 energy without entropy= -0.121719577008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.6943005E-02 (-0.2210121E-02)
number of electron 68.9999977 magnetization
augmentation part 4.6379452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
1.0275 1.7143
free energy = -0.121768896489E+03 energy without entropy= -0.121712640771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.8748905E-03 (-0.2362641E-02)
number of electron 68.9999977 magnetization
augmentation part 4.6361986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
1.8881 0.8611 0.8611
free energy = -0.121768021598E+03 energy without entropy= -0.121711770577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.1986718E-03 (-0.3310574E-03)
number of electron 68.9999977 magnetization
augmentation part 4.6368052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
2.3659 1.0124 1.0124 0.8209
free energy = -0.121767822926E+03 energy without entropy= -0.121711570748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8949960E-04 (-0.1361639E-03)
number of electron 68.9999977 magnetization
augmentation part 4.6365434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
2.3218 1.0195 1.0195 0.9738 0.9738
free energy = -0.121767912426E+03 energy without entropy= -0.121711659706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.6370821E-04 (-0.1761026E-04)
number of electron 68.9999977 magnetization
augmentation part 4.6370345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
2.3998 1.0332 1.0332 1.2281 1.2281 0.7628
free energy = -0.121767976134E+03 energy without entropy= -0.121711723230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.8969241E-04 (-0.6449530E-05)
number of electron 68.9999977 magnetization
augmentation part 4.6370870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
2.5406 1.4988 1.4988 0.9811 0.9811 0.9442 0.8174
free energy = -0.121768065827E+03 energy without entropy= -0.121711813033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9713403E-04 (-0.1286219E-05)
number of electron 68.9999977 magnetization
augmentation part 4.6369830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
2.7078 2.1083 1.0438 1.0438 1.1098 1.1098 0.9875 0.7883
free energy = -0.121768162961E+03 energy without entropy= -0.121711910313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8914633E-04 (-0.2135637E-05)
number of electron 68.9999977 magnetization
augmentation part 4.6370092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
2.8292 2.0812 1.2782 1.2782 1.0253 1.0253 0.7920 1.0583 1.0583
free energy = -0.121768252107E+03 energy without entropy= -0.121711999369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.7832813E-04 (-0.1311353E-05)
number of electron 68.9999977 magnetization
augmentation part 4.6370280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
3.7735 2.5576 1.4969 1.4969 1.0597 1.0597 0.9948 0.9948 0.8026 0.8617
free energy = -0.121768330435E+03 energy without entropy= -0.121712077615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2812854E-04 (-0.4559572E-06)
number of electron 68.9999977 magnetization
augmentation part 4.6370238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
4.2701 2.5838 1.5886 1.5886 1.1694 1.1694 1.0059 1.0059 0.7995 0.9324
0.9324
free energy = -0.121768358564E+03 energy without entropy= -0.121712105768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2034211E-04 (-0.4917862E-06)
number of electron 68.9999977 magnetization
augmentation part 4.6370046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6366
5.2618 2.6495 2.1563 1.3159 1.3159 1.1384 1.1384 1.0121 1.0121 0.9941
0.8519 0.7928
free energy = -0.121768378906E+03 energy without entropy= -0.121712126170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1151948E-04 (-0.2017036E-06)
number of electron 68.9999977 magnetization
augmentation part 4.6369968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6380
5.6593 2.6684 2.3124 1.4218 1.4218 1.0869 1.0869 1.0016 1.0016 0.7931
0.9426 0.9489 0.9489
free energy = -0.121768390425E+03 energy without entropy= -0.121712137678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3401098E-05 (-0.5481159E-07)
number of electron 68.9999977 magnetization
augmentation part 4.6369968 magnetization
free energy = -0.121768393826E+03 energy without entropy= -0.121712141057E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7004 2 -79.1966 3 -79.4558 4 -79.9157 5 -79.7558
6 -79.9201 7 -79.9816 8 -93.8283 9 -93.5050 10 -58.6449
11 -58.6937 12 -40.9876 13 -40.8762 14 -40.9148 15 -40.9307
16 -40.8241 17 -41.1336 18 -42.8791 19 -39.2591 20 -44.0156
21 -44.2540 22 -43.7351
E-fermi : -3.0579 XC(G=0): -2.7228 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1075 2.00000
2 -24.6889 2.00000
3 -24.2777 2.00000
4 -23.9464 2.00000
5 -23.8797 2.00000
6 -23.5422 2.00000
7 -23.2623 2.00000
8 -16.0725 2.00000
9 -15.9294 2.00000
10 -13.6225 2.00000
11 -12.9400 2.00000
12 -12.2849 2.00000
13 -11.5876 2.00000
14 -11.3222 2.00000
15 -11.1580 2.00000
16 -10.8156 2.00000
17 -10.1132 2.00000
18 -9.9670 2.00000
19 -9.8694 2.00000
20 -9.7743 2.00000
21 -8.6707 2.00000
22 -8.2659 2.00000
23 -8.0176 2.00000
24 -8.0134 2.00000
25 -7.5484 2.00000
26 -7.3921 2.00000
27 -7.1837 2.00000
28 -6.9181 2.00000
29 -6.8906 2.00000
30 -6.5751 2.00000
31 -6.5301 2.00000
32 -6.3471 2.00000
33 -6.0215 2.00000
34 -5.8350 2.00000
35 -3.0643 1.05403
36 -0.3517 -0.00000
37 0.6896 -0.00000
38 0.8519 -0.00000
39 0.9023 -0.00000
40 1.1908 -0.00000
41 1.4532 -0.00000
42 1.6785 -0.00000
43 1.9921 -0.00000
44 2.1015 -0.00000
45 2.2533 -0.00000
46 2.3187 0.00000
47 2.4092 0.00000
48 2.5143 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1080 2.00000
2 -24.6893 2.00000
3 -24.2782 2.00000
4 -23.9470 2.00000
5 -23.8801 2.00000
6 -23.5427 2.00000
7 -23.2628 2.00000
8 -16.0728 2.00000
9 -15.9296 2.00000
10 -13.6229 2.00000
11 -12.9405 2.00000
12 -12.2857 2.00000
13 -11.5879 2.00000
14 -11.3234 2.00000
15 -11.1587 2.00000
16 -10.8152 2.00000
17 -10.1138 2.00000
18 -9.9779 2.00000
19 -9.8605 2.00000
20 -9.7749 2.00000
21 -8.6708 2.00000
22 -8.2670 2.00000
23 -8.0187 2.00000
24 -8.0136 2.00000
25 -7.5491 2.00000
26 -7.3967 2.00000
27 -7.1819 2.00000
28 -6.9181 2.00000
29 -6.8876 2.00000
30 -6.5761 2.00000
31 -6.5362 2.00000
32 -6.3458 2.00000
33 -6.0198 2.00000
34 -5.8429 2.00000
35 -3.0520 0.95049
36 -0.2939 -0.00000
37 0.4184 -0.00000
38 0.8123 -0.00000
39 1.0371 -0.00000
40 1.2092 -0.00000
41 1.6656 -0.00000
42 1.7042 -0.00000
43 1.7742 -0.00000
44 1.9549 -0.00000
45 2.0181 -0.00000
46 2.2652 -0.00000
47 2.4349 0.00000
48 2.6792 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1081 2.00000
2 -24.6892 2.00000
3 -24.2782 2.00000
4 -23.9469 2.00000
5 -23.8800 2.00000
6 -23.5429 2.00000
7 -23.2628 2.00000
8 -16.0729 2.00000
9 -15.9296 2.00000
10 -13.6227 2.00000
11 -12.9411 2.00000
12 -12.2856 2.00000
13 -11.5881 2.00000
14 -11.3229 2.00000
15 -11.1586 2.00000
16 -10.8159 2.00000
17 -10.1138 2.00000
18 -9.9674 2.00000
19 -9.8702 2.00000
20 -9.7746 2.00000
21 -8.6722 2.00000
22 -8.2636 2.00000
23 -8.0204 2.00000
24 -8.0152 2.00000
25 -7.5497 2.00000
26 -7.3946 2.00000
27 -7.1815 2.00000
28 -6.9182 2.00000
29 -6.8930 2.00000
30 -6.5748 2.00000
31 -6.5323 2.00000
32 -6.3486 2.00000
33 -6.0209 2.00000
34 -5.8385 2.00000
35 -3.0648 1.05819
36 -0.1970 -0.00000
37 0.2447 -0.00000
38 0.9123 -0.00000
39 1.1006 -0.00000
40 1.3385 -0.00000
41 1.4374 -0.00000
42 1.7523 -0.00000
43 1.7823 -0.00000
44 1.8717 -0.00000
45 2.0615 -0.00000
46 2.2905 0.00000
47 2.4622 0.00000
48 2.6365 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1081 2.00000
2 -24.6893 2.00000
3 -24.2782 2.00000
4 -23.9469 2.00000
5 -23.8801 2.00000
6 -23.5428 2.00000
7 -23.2627 2.00000
8 -16.0728 2.00000
9 -15.9296 2.00000
10 -13.6230 2.00000
11 -12.9405 2.00000
12 -12.2855 2.00000
13 -11.5884 2.00000
14 -11.3229 2.00000
15 -11.1585 2.00000
16 -10.8161 2.00000
17 -10.1137 2.00000
18 -9.9672 2.00000
19 -9.8700 2.00000
20 -9.7750 2.00000
21 -8.6714 2.00000
22 -8.2667 2.00000
23 -8.0184 2.00000
24 -8.0143 2.00000
25 -7.5497 2.00000
26 -7.3932 2.00000
27 -7.1841 2.00000
28 -6.9188 2.00000
29 -6.8916 2.00000
30 -6.5764 2.00000
31 -6.5314 2.00000
32 -6.3481 2.00000
33 -6.0230 2.00000
34 -5.8355 2.00000
35 -3.0638 1.04977
36 -0.1903 -0.00000
37 0.2666 -0.00000
38 0.9028 -0.00000
39 1.0400 -0.00000
40 1.2589 -0.00000
41 1.4503 -0.00000
42 1.7439 -0.00000
43 1.7903 -0.00000
44 1.9690 -0.00000
45 2.0538 -0.00000
46 2.3162 0.00000
47 2.4775 0.00000
48 2.6726 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1080 2.00000
2 -24.6892 2.00000
3 -24.2782 2.00000
4 -23.9470 2.00000
5 -23.8800 2.00000
6 -23.5428 2.00000
7 -23.2626 2.00000
8 -16.0729 2.00000
9 -15.9295 2.00000
10 -13.6226 2.00000
11 -12.9411 2.00000
12 -12.2856 2.00000
13 -11.5877 2.00000
14 -11.3233 2.00000
15 -11.1588 2.00000
16 -10.8150 2.00000
17 -10.1139 2.00000
18 -9.9776 2.00000
19 -9.8607 2.00000
20 -9.7745 2.00000
21 -8.6715 2.00000
22 -8.2639 2.00000
23 -8.0208 2.00000
24 -8.0146 2.00000
25 -7.5494 2.00000
26 -7.3981 2.00000
27 -7.1788 2.00000
28 -6.9175 2.00000
29 -6.8889 2.00000
30 -6.5748 2.00000
31 -6.5370 2.00000
32 -6.3464 2.00000
33 -6.0184 2.00000
34 -5.8454 2.00000
35 -3.0521 0.95095
36 -0.1057 -0.00000
37 0.3347 -0.00000
38 0.5053 -0.00000
39 0.9774 -0.00000
40 1.2696 -0.00000
41 1.5241 -0.00000
42 1.6901 -0.00000
43 1.8992 -0.00000
44 1.9705 -0.00000
45 2.1553 -0.00000
46 2.3511 0.00000
47 2.5334 0.00000
48 2.6073 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1078 2.00000
2 -24.6892 2.00000
3 -24.2781 2.00000
4 -23.9470 2.00000
5 -23.8802 2.00000
6 -23.5428 2.00000
7 -23.2628 2.00000
8 -16.0728 2.00000
9 -15.9296 2.00000
10 -13.6227 2.00000
11 -12.9410 2.00000
12 -12.2856 2.00000
13 -11.5882 2.00000
14 -11.3230 2.00000
15 -11.1585 2.00000
16 -10.8158 2.00000
17 -10.1138 2.00000
18 -9.9674 2.00000
19 -9.8700 2.00000
20 -9.7745 2.00000
21 -8.6721 2.00000
22 -8.2634 2.00000
23 -8.0204 2.00000
24 -8.0150 2.00000
25 -7.5498 2.00000
26 -7.3946 2.00000
27 -7.1814 2.00000
28 -6.9183 2.00000
29 -6.8929 2.00000
30 -6.5750 2.00000
31 -6.5320 2.00000
32 -6.3487 2.00000
33 -6.0211 2.00000
34 -5.8384 2.00000
35 -3.0638 1.04964
36 -0.0961 -0.00000
37 0.4076 -0.00000
38 0.6581 -0.00000
39 0.7776 -0.00000
40 1.2134 -0.00000
41 1.4269 -0.00000
42 1.6657 -0.00000
43 2.0096 -0.00000
44 2.1007 -0.00000
45 2.1712 -0.00000
46 2.2343 -0.00000
47 2.4839 0.00000
48 2.6117 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1079 2.00000
2 -24.6892 2.00000
3 -24.2781 2.00000
4 -23.9471 2.00000
5 -23.8801 2.00000
6 -23.5428 2.00000
7 -23.2628 2.00000
8 -16.0729 2.00000
9 -15.9296 2.00000
10 -13.6228 2.00000
11 -12.9404 2.00000
12 -12.2856 2.00000
13 -11.5880 2.00000
14 -11.3236 2.00000
15 -11.1587 2.00000
16 -10.8151 2.00000
17 -10.1138 2.00000
18 -9.9778 2.00000
19 -9.8605 2.00000
20 -9.7748 2.00000
21 -8.6706 2.00000
22 -8.2669 2.00000
23 -8.0186 2.00000
24 -8.0136 2.00000
25 -7.5496 2.00000
26 -7.3966 2.00000
27 -7.1817 2.00000
28 -6.9179 2.00000
29 -6.8874 2.00000
30 -6.5759 2.00000
31 -6.5364 2.00000
32 -6.3460 2.00000
33 -6.0199 2.00000
34 -5.8431 2.00000
35 -3.0513 0.94441
36 -0.1509 -0.00000
37 0.3840 -0.00000
38 0.6840 -0.00000
39 0.8855 -0.00000
40 1.0969 -0.00000
41 1.5308 -0.00000
42 1.6218 -0.00000
43 1.9108 -0.00000
44 2.0122 -0.00000
45 2.1620 -0.00000
46 2.3597 0.00000
47 2.4116 0.00000
48 2.6668 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1076 2.00000
2 -24.6888 2.00000
3 -24.2777 2.00000
4 -23.9466 2.00000
5 -23.8798 2.00000
6 -23.5424 2.00000
7 -23.2623 2.00000
8 -16.0728 2.00000
9 -15.9293 2.00000
10 -13.6222 2.00000
11 -12.9406 2.00000
12 -12.2849 2.00000
13 -11.5873 2.00000
14 -11.3232 2.00000
15 -11.1583 2.00000
16 -10.8143 2.00000
17 -10.1137 2.00000
18 -9.9773 2.00000
19 -9.8603 2.00000
20 -9.7738 2.00000
21 -8.6709 2.00000
22 -8.2632 2.00000
23 -8.0201 2.00000
24 -8.0140 2.00000
25 -7.5491 2.00000
26 -7.3976 2.00000
27 -7.1783 2.00000
28 -6.9166 2.00000
29 -6.8879 2.00000
30 -6.5741 2.00000
31 -6.5363 2.00000
32 -6.3458 2.00000
33 -6.0176 2.00000
34 -5.8444 2.00000
35 -3.0511 0.94252
36 -0.0084 -0.00000
37 0.4871 -0.00000
38 0.5818 -0.00000
39 0.8723 -0.00000
40 0.9985 -0.00000
41 1.1468 -0.00000
42 1.3545 -0.00000
43 1.5718 -0.00000
44 2.1359 -0.00000
45 2.4338 0.00000
46 2.7015 0.00000
47 2.8001 0.00000
48 2.8519 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
13.680 -16.763 -0.044 0.012 0.047 0.055 -0.016 -0.059
-16.763 20.570 0.056 -0.016 -0.060 -0.071 0.020 0.076
-0.044 0.056 -10.320 -0.040 -0.044 12.758 0.054 0.059
0.012 -0.016 -0.040 -10.254 -0.039 0.054 12.669 0.053
0.047 -0.060 -0.044 -0.039 -10.299 0.059 0.053 12.729
0.055 -0.071 12.758 0.054 0.059 -15.692 -0.073 -0.080
-0.016 0.020 0.054 12.669 0.053 -0.073 -15.573 -0.071
-0.059 0.076 0.059 0.053 12.729 -0.080 -0.071 -15.654
total augmentation occupancy for first ion, spin component: 1
2.949 0.540 0.147 -0.035 -0.165 0.060 -0.014 -0.068
0.540 0.131 0.143 -0.041 -0.157 0.028 -0.007 -0.033
0.147 0.143 2.364 0.065 0.063 0.360 0.055 0.059
-0.035 -0.041 0.065 2.246 0.059 0.055 0.268 0.053
-0.165 -0.157 0.063 0.059 2.306 0.059 0.053 0.327
0.060 0.028 0.360 0.055 0.059 0.062 0.015 0.016
-0.014 -0.007 0.055 0.268 0.053 0.015 0.036 0.014
-0.068 -0.033 0.059 0.053 0.327 0.016 0.014 0.052
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130965
Edisp (eV): -0.46096
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 942.06858 927.09226 -71.79900 561.20105 333.35709 527.27905
Hartree 1952.17061 1931.13040 1125.51474 448.88210 240.78875 423.82530
E(xc) -301.64678 -301.80692 -302.54221 0.11030 0.39493 0.15735
Local -3710.13183 -3683.85071 -1906.07931 -1009.02897 -559.77192 -949.37275
n-local -145.71951 -146.27714 -147.45863 2.31331 1.12323 2.03917
augment 36.97225 37.79062 39.47634 -0.23414 -0.95907 -0.23063
Kinetic 1203.50530 1212.21173 1239.74706 -5.92428 -16.09655 -4.16818
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16267 0.00323 -0.04151 -0.10767 0.00270 -0.12746
-------------------------------------------------------------------------------------
Total -5.91373 -6.67620 -6.15219 -2.78829 -1.16083 -0.59814
in kB -9.47484 -10.69645 -9.85691 -4.46734 -1.85986 -0.95833
external pressure = -10.01 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.192E+03 0.181E+03 -.462E+02 0.211E+03 -.199E+03 0.513E+02 -.196E+02 0.182E+02 -.553E+01 0.112E-03 0.920E-03 -.284E-03
0.117E+03 -.278E+03 0.597E+02 -.126E+03 0.313E+03 -.491E+02 0.878E+01 -.347E+02 -.117E+02 0.212E-03 0.162E-02 0.314E-04
-.115E+02 -.117E+02 -.311E+03 0.412E+02 0.638E+00 0.331E+03 -.300E+02 0.112E+02 -.199E+02 0.617E-03 0.209E-03 -.943E-03
-.227E+03 0.475E+02 0.593E+02 0.248E+03 -.678E+02 -.732E+02 -.209E+02 0.203E+02 0.137E+02 -.602E-03 0.190E-03 0.362E-03
0.213E+03 0.701E+02 -.202E+03 -.225E+03 -.376E+02 0.213E+03 0.111E+02 -.327E+02 -.109E+02 0.686E-03 0.820E-03 -.418E-03
-.682E+01 -.101E+03 0.185E+03 0.297E+02 0.124E+03 -.190E+03 -.222E+02 -.225E+02 0.538E+01 -.618E-03 0.792E-03 -.595E-03
0.161E+00 0.264E+03 0.124E+03 -.324E+02 -.278E+03 -.128E+03 0.327E+02 0.134E+02 0.403E+01 -.101E-03 0.979E-04 0.661E-03
-.878E+01 0.784E+02 0.470E+01 0.652E+01 -.799E+02 -.497E+01 0.292E+01 0.189E+01 0.478E+00 -.453E-03 0.994E-05 -.272E-03
-.510E+02 0.453E+01 -.356E+02 0.465E+02 0.158E+00 0.355E+02 0.423E+01 -.522E+01 0.635E+00 -.215E-03 0.127E-02 -.236E-03
-.104E+03 -.180E+03 -.424E+02 0.106E+03 0.187E+03 0.445E+02 -.157E+01 -.691E+01 -.212E+01 -.350E-03 -.510E-03 -.213E-03
0.179E+03 -.915E+01 0.150E+03 -.186E+03 0.828E+01 -.153E+03 0.655E+01 0.500E+00 0.314E+01 0.422E-03 0.472E-03 -.418E-04
0.157E+02 -.670E+02 0.249E+02 -.194E+02 0.706E+02 -.277E+02 0.352E+01 -.360E+01 0.273E+01 -.102E-03 -.970E-04 0.139E-05
-.666E+02 -.372E+02 0.938E+01 0.717E+02 0.383E+02 -.108E+02 -.527E+01 -.149E+01 0.133E+01 -.523E-04 -.755E-04 -.265E-04
-.157E+02 -.341E+02 -.719E+02 0.151E+02 0.347E+02 0.778E+02 0.494E+00 -.531E+00 -.574E+01 -.844E-04 -.522E-04 -.919E-04
0.253E+02 0.487E+02 0.611E+02 -.254E+02 -.531E+02 -.643E+02 0.268E-01 0.447E+01 0.330E+01 0.483E-04 0.437E-04 -.199E-04
0.732E+02 -.448E+00 -.155E+02 -.774E+02 0.137E+00 0.191E+02 0.423E+01 0.223E+00 -.376E+01 0.670E-04 0.738E-04 -.315E-04
0.308E+02 -.525E+02 0.557E+02 -.317E+02 0.576E+02 -.594E+02 0.969E+00 -.471E+01 0.340E+01 0.102E-03 0.630E-04 0.280E-04
0.315E+02 -.147E+02 0.777E+02 -.343E+02 0.120E+02 -.829E+02 0.277E+01 0.316E+01 0.586E+01 0.180E-03 0.414E-03 0.436E-03
-.382E+02 0.101E+02 0.468E+01 0.382E+02 -.103E+02 -.473E+01 0.306E-01 0.375E-01 0.410E-02 -.825E-04 0.621E-04 -.153E-04
0.536E+02 0.921E+02 -.501E+02 -.563E+02 -.988E+02 0.525E+02 0.296E+01 0.707E+01 -.263E+01 0.457E-04 -.276E-04 0.568E-05
-.831E+02 0.625E+02 0.414E+02 0.899E+02 -.658E+02 -.437E+02 -.701E+01 0.360E+01 0.239E+01 -.781E-04 -.309E-04 0.527E-04
0.835E+02 -.406E+02 -.646E+02 -.902E+02 0.433E+02 0.672E+02 0.701E+01 -.294E+01 -.280E+01 -.277E-04 0.873E-04 -.368E-04
-----------------------------------------------------------------------------------------------
0.182E+02 0.311E+02 0.187E+02 0.568E-13 -.284E-13 0.142E-13 -.182E+02 -.311E+02 -.187E+02 -.274E-03 0.635E-02 -.165E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63370 4.22469 5.22007 -0.263096 0.201383 -0.520664
4.87347 6.73518 4.90306 -0.633967 0.268354 -1.044493
5.65370 5.94715 7.33880 -0.248801 0.169161 0.269648
7.45300 6.35339 5.50345 0.580730 0.013281 -0.219111
3.04586 3.48372 5.60982 -0.420754 -0.230045 0.331455
3.75009 4.78395 3.39027 0.674195 -0.104534 0.497822
4.39132 2.19682 3.76175 0.436533 -0.432232 -0.048722
4.23387 3.63933 4.50533 0.636035 0.356996 0.205217
5.90764 5.79898 5.72129 -0.324537 -0.532445 0.485305
7.71711 7.73035 5.89340 0.094858 -0.022892 -0.028293
2.49635 4.64896 2.73054 -0.432532 -0.365613 -0.036468
7.03546 8.41277 5.37227 -0.235094 0.020120 -0.025834
8.75038 8.00918 5.62349 -0.071397 -0.394217 -0.120959
7.61669 7.83237 6.97815 -0.150347 0.029365 0.203343
2.49649 3.75383 2.08030 -0.049843 0.029578 0.132540
1.67610 4.59582 3.46740 -0.012887 -0.095359 -0.042814
2.33292 5.52180 2.10585 0.038765 0.409567 -0.242744
4.50539 6.26614 4.09153 0.004880 0.474648 0.658598
9.21337 5.88684 5.27003 -0.024755 -0.222586 -0.047511
2.70924 2.61609 5.90993 0.310034 0.405436 -0.264985
5.23472 1.79534 3.48755 -0.200113 0.280459 0.108300
4.79758 6.30170 7.64973 0.292094 -0.258427 -0.249630
-----------------------------------------------------------------------------------
total drift: 0.018312 -0.002166 0.016004
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.2293513468 eV
energy without entropy= -122.1730985780 energy(sigma->0) = -122.21060042
d Force = 0.8477069E-01[-0.462E-02, 0.174E+00] d Energy = 0.8581836E-01-0.105E-02
d Force =-0.2975053E+02[-0.297E+02,-0.298E+02] d Ewald =-0.2975322E+02 0.269E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5149580E-01 (-0.1100543E+01)
number of electron 68.9999989 magnetization
augmentation part 4.6434027 magnetization
free energy = -0.121819886229E+03 energy without entropy= -0.121763620851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2056511E-01 (-0.2593587E-01)
number of electron 68.9999989 magnetization
augmentation part 4.6474381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
0.8747
free energy = -0.121840451340E+03 energy without entropy= -0.121784185063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.2775696E-02 (-0.6453399E-03)
number of electron 68.9999989 magnetization
augmentation part 4.6439426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
0.9817 2.0065
free energy = -0.121837675644E+03 energy without entropy= -0.121781411921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.7214086E-03 (-0.9487326E-03)
number of electron 68.9999989 magnetization
augmentation part 4.6419020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
2.0380 0.8986 0.7320
free energy = -0.121836954236E+03 energy without entropy= -0.121780693431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.5616277E-04 (-0.1608331E-03)
number of electron 68.9999989 magnetization
augmentation part 4.6423736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
2.2325 0.8758 0.9676 0.9676
free energy = -0.121836898073E+03 energy without entropy= -0.121780636451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1674662E-04 (-0.8130132E-04)
number of electron 68.9999989 magnetization
augmentation part 4.6424270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
2.2305 1.0549 1.0549 0.9198 0.9198
free energy = -0.121836881326E+03 energy without entropy= -0.121780619080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4301866E-04 (-0.9438156E-05)
number of electron 68.9999989 magnetization
augmentation part 4.6427888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
2.4138 0.9810 0.9810 1.1999 1.1999 0.7747
free energy = -0.121836924345E+03 energy without entropy= -0.121780661953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.4817135E-04 (-0.3786511E-05)
number of electron 68.9999989 magnetization
augmentation part 4.6427906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
2.5532 1.4928 1.4928 0.9646 0.9646 1.0494 0.8753
free energy = -0.121836972516E+03 energy without entropy= -0.121780710314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8275529E-04 (-0.1862048E-05)
number of electron 68.9999989 magnetization
augmentation part 4.6427668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
2.7280 1.9980 0.9927 0.9927 1.0749 1.0749 1.0712 0.8305
free energy = -0.121837055272E+03 energy without entropy= -0.121780793179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4036839E-04 (-0.6641306E-06)
number of electron 68.9999989 magnetization
augmentation part 4.6427898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
2.9711 2.2667 1.3394 1.3394 0.9996 0.9996 1.0454 1.0454 0.8271
free energy = -0.121837095640E+03 energy without entropy= -0.121780833508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6160312E-04 (-0.2354987E-05)
number of electron 68.9999989 magnetization
augmentation part 4.6428153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
3.5501 2.4702 1.4895 1.4895 1.0184 1.0184 0.9519 0.9519 0.8833 0.8833
free energy = -0.121837157243E+03 energy without entropy= -0.121780895046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1211379E-04 (-0.2832136E-06)
number of electron 68.9999989 magnetization
augmentation part 4.6427973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
4.2870 2.5658 1.5217 1.5217 1.1142 1.1142 0.9779 0.9779 0.8871 0.8531
0.8531
free energy = -0.121837169357E+03 energy without entropy= -0.121780907223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.9392492E-05 (-0.6378144E-06)
number of electron 68.9999989 magnetization
augmentation part 4.6427973 magnetization
free energy = -0.121837178749E+03 energy without entropy= -0.121780916682E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7673 2 -79.2434 3 -79.6077 4 -79.9035 5 -79.7383
6 -79.8851 7 -79.9622 8 -93.8094 9 -93.5813 10 -58.6137
11 -58.7016 12 -40.9274 13 -40.8653 14 -40.8526 15 -40.9822
16 -40.8645 17 -41.0775 18 -43.2014 19 -39.2655 20 -44.1240
21 -44.3615 22 -43.9627
E-fermi : -3.0683 XC(G=0): -2.7127 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1167 2.00000
2 -24.7441 2.00000
3 -24.2583 2.00000
4 -23.9935 2.00000
5 -23.9619 2.00000
6 -23.7118 2.00000
7 -23.3879 2.00000
8 -16.0654 2.00000
9 -15.8801 2.00000
10 -13.6429 2.00000
11 -13.0155 2.00000
12 -12.2864 2.00000
13 -11.6811 2.00000
14 -11.3873 2.00000
15 -11.1400 2.00000
16 -10.8195 2.00000
17 -10.0884 2.00000
18 -9.9506 2.00000
19 -9.8660 2.00000
20 -9.7608 2.00000
21 -8.7173 2.00000
22 -8.3011 2.00000
23 -8.0578 2.00000
24 -7.9972 2.00000
25 -7.6732 2.00000
26 -7.4124 2.00000
27 -7.1736 2.00000
28 -6.9747 2.00000
29 -6.8895 2.00000
30 -6.6474 2.00000
31 -6.5584 2.00000
32 -6.4140 2.00000
33 -6.0230 2.00000
34 -5.8409 2.00000
35 -3.0745 1.05229
36 -0.3301 -0.00000
37 0.7109 -0.00000
38 0.8979 -0.00000
39 0.9556 -0.00000
40 1.1961 -0.00000
41 1.4626 -0.00000
42 1.7087 -0.00000
43 2.0035 -0.00000
44 2.1283 -0.00000
45 2.2867 0.00000
46 2.3439 0.00000
47 2.4307 0.00000
48 2.5111 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1172 2.00000
2 -24.7445 2.00000
3 -24.2587 2.00000
4 -23.9941 2.00000
5 -23.9623 2.00000
6 -23.7123 2.00000
7 -23.3885 2.00000
8 -16.0657 2.00000
9 -15.8803 2.00000
10 -13.6433 2.00000
11 -13.0161 2.00000
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.690 -16.776 -0.043 0.011 0.049 0.054 -0.014 -0.062
-16.776 20.586 0.055 -0.014 -0.062 -0.069 0.018 0.079
-0.043 0.055 -10.333 -0.042 -0.044 12.776 0.056 0.059
0.011 -0.014 -0.042 -10.266 -0.039 0.056 12.687 0.052
0.049 -0.062 -0.044 -0.039 -10.312 0.059 0.052 12.747
0.054 -0.069 12.776 0.056 0.059 -15.718 -0.076 -0.080
-0.014 0.018 0.056 12.687 0.052 -0.076 -15.597 -0.070
-0.062 0.079 0.059 0.052 12.747 -0.080 -0.070 -15.679
total augmentation occupancy for first ion, spin component: 1
2.959 0.546 0.142 -0.033 -0.173 0.058 -0.013 -0.071
0.546 0.133 0.139 -0.036 -0.162 0.028 -0.006 -0.034
0.142 0.139 2.368 0.067 0.067 0.362 0.057 0.059
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-0.173 -0.162 0.067 0.063 2.316 0.060 0.053 0.329
0.058 0.028 0.362 0.057 0.060 0.062 0.016 0.017
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130950
Edisp (eV): -0.46229
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 942.04955 939.67630 -77.22996 564.11018 337.71826 527.56490
Hartree 1954.44563 1939.80150 1119.78591 449.06701 240.56881 424.55545
E(xc) -301.81064 -301.94571 -302.74002 0.10822 0.40379 0.14230
Local -3712.27603 -3703.78851 -1895.11665 -1011.33915 -562.40826 -950.71172
n-local -146.31357 -146.88366 -147.51461 2.34623 1.07211 2.14155
augment 36.98871 37.75490 39.51217 -0.25845 -1.01499 -0.22690
Kinetic 1204.54136 1212.39750 1241.21303 -6.07428 -16.79217 -3.97078
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16875 0.00063 -0.04648 -0.10701 0.00315 -0.12809
-------------------------------------------------------------------------------------
Total -5.51342 -5.95671 -5.10630 -2.14725 -0.44928 -0.63330
in kB -8.83347 -9.54371 -8.18120 -3.44028 -0.71983 -1.01466
external pressure = -8.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.193E+03 0.178E+03 -.446E+02 0.213E+03 -.196E+03 0.492E+02 -.202E+02 0.178E+02 -.487E+01 -.515E-04 0.945E-04 -.801E-03
0.114E+03 -.281E+03 0.583E+02 -.121E+03 0.317E+03 -.467E+02 0.767E+01 -.361E+02 -.114E+02 0.189E-03 0.117E-02 -.760E-03
-.130E+02 -.105E+02 -.312E+03 0.437E+02 -.513E+00 0.333E+03 -.308E+02 0.111E+02 -.205E+02 0.533E-03 -.247E-03 -.128E-03
-.226E+03 0.506E+02 0.591E+02 0.247E+03 -.718E+02 -.730E+02 -.210E+02 0.210E+02 0.137E+02 0.417E-03 -.131E-03 -.665E-04
0.213E+03 0.684E+02 -.201E+03 -.224E+03 -.349E+02 0.212E+03 0.114E+02 -.332E+02 -.108E+02 -.354E-03 0.648E-04 0.450E-03
-.422E+01 -.101E+03 0.187E+03 0.264E+02 0.124E+03 -.193E+03 -.218E+02 -.233E+02 0.586E+01 0.515E-03 -.112E-03 -.561E-03
0.657E+00 0.263E+03 0.122E+03 -.336E+02 -.277E+03 -.125E+03 0.329E+02 0.136E+02 0.319E+01 0.477E-03 0.510E-03 0.119E-03
-.676E+01 0.812E+02 0.447E+01 0.473E+01 -.822E+02 -.490E+01 0.236E+01 0.107E+01 0.582E+00 0.336E-05 0.482E-04 -.814E-04
-.471E+02 0.127E+01 -.343E+02 0.431E+02 0.303E+01 0.345E+02 0.390E+01 -.462E+01 -.377E+00 -.292E-03 0.452E-03 -.930E-03
-.104E+03 -.183E+03 -.439E+02 0.105E+03 0.190E+03 0.460E+02 -.165E+01 -.685E+01 -.204E+01 -.623E-04 -.730E-04 0.159E-03
0.178E+03 -.670E+01 0.148E+03 -.185E+03 0.605E+01 -.152E+03 0.664E+01 0.710E+00 0.307E+01 -.978E-04 0.222E-03 -.586E-03
0.153E+02 -.671E+02 0.247E+02 -.189E+02 0.706E+02 -.274E+02 0.345E+01 -.358E+01 0.270E+01 -.561E-04 -.704E-04 0.273E-04
-.674E+02 -.368E+02 0.991E+01 0.728E+02 0.380E+02 -.114E+02 -.535E+01 -.138E+01 0.141E+01 -.805E-04 -.110E-03 0.118E-03
-.159E+02 -.345E+02 -.717E+02 0.153E+02 0.351E+02 0.773E+02 0.462E+00 -.579E+00 -.565E+01 0.533E-04 -.422E-04 0.940E-06
0.252E+02 0.486E+02 0.611E+02 -.253E+02 -.530E+02 -.644E+02 0.361E-01 0.448E+01 0.336E+01 0.842E-04 0.186E-03 -.132E-03
0.731E+02 -.564E+00 -.153E+02 -.774E+02 0.285E+00 0.190E+02 0.427E+01 0.184E+00 -.377E+01 0.317E-04 0.608E-04 -.352E-04
0.298E+02 -.529E+02 0.556E+02 -.307E+02 0.578E+02 -.591E+02 0.779E+00 -.472E+01 0.330E+01 0.396E-04 -.819E-04 -.145E-03
0.337E+02 -.109E+02 0.786E+02 -.373E+02 0.713E+01 -.853E+02 0.310E+01 0.377E+01 0.637E+01 0.299E-03 0.344E-03 0.397E-03
-.382E+02 0.103E+02 0.473E+01 0.381E+02 -.105E+02 -.478E+01 0.297E-01 0.389E-01 0.373E-02 -.769E-05 -.103E-03 0.103E-03
0.534E+02 0.940E+02 -.500E+02 -.563E+02 -.102E+03 0.526E+02 0.299E+01 0.744E+01 -.266E+01 0.498E-04 0.113E-03 0.106E-03
-.841E+02 0.625E+02 0.427E+02 0.917E+02 -.661E+02 -.453E+02 -.728E+01 0.368E+01 0.258E+01 -.191E-04 0.114E-03 -.209E-05
0.849E+02 -.403E+02 -.647E+02 -.923E+02 0.432E+02 0.675E+02 0.730E+01 -.298E+01 -.282E+01 -.309E-03 0.573E-04 0.164E-03
-----------------------------------------------------------------------------------------------
0.208E+02 0.325E+02 0.188E+02 -.853E-13 -.270E-12 -.426E-13 -.208E+02 -.325E+02 -.187E+02 0.136E-02 0.247E-02 -.258E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.62991 4.23761 5.20539 -0.085928 0.311979 -0.302394
4.86649 6.75670 4.88490 0.113455 0.464117 0.227587
5.66013 5.94702 7.33455 -0.054364 0.068929 0.325787
7.45438 6.35346 5.50733 0.174180 -0.273043 -0.237306
3.04282 3.48767 5.61178 -0.041483 0.271140 0.016579
3.75581 4.78680 3.39511 0.355030 -0.268358 0.347900
4.40220 2.19215 3.77135 -0.072588 -0.049407 0.193366
4.24011 3.64501 4.50613 0.305740 0.071891 0.148886
5.89536 5.80728 5.72487 -0.099553 -0.307173 -0.142359
7.70894 7.72242 5.89485 0.055216 0.184464 0.069206
2.49195 4.63817 2.73463 -0.121955 0.060819 -0.084730
7.02808 8.41151 5.37190 -0.145523 -0.059123 0.023971
8.74047 7.98107 5.61677 0.046373 -0.220161 -0.099268
7.61225 7.83455 6.98399 -0.124280 0.003939 0.062884
2.49159 3.74926 2.07960 -0.008807 -0.017553 0.130351
1.67043 4.59234 3.46809 -0.006156 -0.104024 0.000288
2.35372 5.52562 2.11538 -0.068515 0.211414 -0.187600
4.50514 6.27261 4.11499 -0.444448 0.011121 -0.322148
9.21142 5.87620 5.26819 -0.037294 -0.215479 -0.045651
2.72090 2.62345 5.90003 0.095487 -0.110876 -0.066647
5.23597 1.80196 3.48925 0.270691 0.058500 -0.047610
4.80637 6.29156 7.63496 -0.105277 -0.093116 -0.011091
-----------------------------------------------------------------------------------
total drift: 0.002635 0.009993 0.020023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.2994720258 eV
energy without entropy= -122.2432099586 energy(sigma->0) = -122.28071800
d Force = 0.6978432E-01[ 0.186E-01, 0.121E+00] d Energy = 0.7012068E-01-0.336E-03
d Force =-0.7132864E+01[-0.713E+01,-0.713E+01] d Ewald =-0.7134036E+01 0.117E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.070121 1 .order -0.069784 -0.121012 -0.018557
(g-gl).g = 0.338E+00 g.g = 0.357E+00 gl.gl = 0.456E+00
g(Force) = 0.357E+00 g(Stress)= 0.000E+00 ortho =-0.849E-02
gamma = 0.74129
trial = 0.34497
opt step = 0.40604 (harmonic = 0.40746) maximal distance =0.02761066
next E = -122.301116 (d E = -0.07177)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9052414E-03 (-0.3453301E-01)
number of electron 68.9999993 magnetization
augmentation part 4.6439887 magnetization
free energy = -0.121838074598E+03 energy without entropy= -0.121781810331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6133613E-03 (-0.7875402E-03)
number of electron 68.9999993 magnetization
augmentation part 4.6443397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8945
0.8945
free energy = -0.121838687960E+03 energy without entropy= -0.121782423627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8138001E-04 (-0.1854460E-04)
number of electron 68.9999993 magnetization
augmentation part 4.6439307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
0.9972 2.0593
free energy = -0.121838606580E+03 energy without entropy= -0.121782342637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2400393E-04 (-0.2726134E-04)
number of electron 68.9999993 magnetization
augmentation part 4.6437261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
2.0915 0.9405 0.6903
free energy = -0.121838582576E+03 energy without entropy= -0.121782319104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.5805900E-06 (-0.4748758E-05)
number of electron 68.9999993 magnetization
augmentation part 4.6437261 magnetization
free energy = -0.121838581995E+03 energy without entropy= -0.121782318400E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7801 2 -79.2475 3 -79.6318 4 -79.9010 5 -79.7349
6 -79.8786 7 -79.9600 8 -93.8060 9 -93.5941 10 -58.6080
11 -58.7040 12 -40.9172 13 -40.8635 14 -40.8415 15 -40.9914
16 -40.8718 17 -41.0677 18 -43.2623 19 -39.2662 20 -44.1447
21 -44.3822 22 -44.0001
E-fermi : -3.0699 XC(G=0): -2.7089 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1208 2.00000
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4 -24.0092 2.00000
5 -23.9696 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1208 2.00000
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3 -24.2562 2.00000
4 -24.0093 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1206 2.00000
2 -24.7539 2.00000
3 -24.2562 2.00000
4 -24.0094 2.00000
5 -23.9697 2.00000
6 -23.7380 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1206 2.00000
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3 -24.2561 2.00000
4 -24.0095 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2558 2.00000
4 -24.0091 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.692 -16.778 -0.043 0.011 0.049 0.054 -0.014 -0.062
-16.778 20.590 0.054 -0.014 -0.063 -0.068 0.018 0.079
-0.043 0.054 -10.336 -0.042 -0.044 12.779 0.056 0.059
0.011 -0.014 -0.042 -10.269 -0.039 0.056 12.690 0.052
0.049 -0.063 -0.044 -0.039 -10.314 0.059 0.052 12.751
0.054 -0.068 12.779 0.056 0.059 -15.723 -0.076 -0.080
-0.014 0.018 0.056 12.690 0.052 -0.076 -15.602 -0.070
-0.062 0.079 0.059 0.052 12.751 -0.080 -0.070 -15.684
total augmentation occupancy for first ion, spin component: 1
2.961 0.547 0.141 -0.032 -0.174 0.058 -0.013 -0.071
0.547 0.133 0.138 -0.035 -0.163 0.027 -0.006 -0.034
0.141 0.138 2.369 0.067 0.068 0.362 0.057 0.060
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130951
Edisp (eV): -0.46253
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 942.04680 941.93227 -78.22089 564.62442 338.47809 527.59693
Hartree 1954.83918 1941.33555 1118.75097 449.09238 240.51778 424.67001
E(xc) -301.84056 -301.97079 -302.77601 0.10799 0.40531 0.13948
Local -3712.64305 -3707.33095 -1893.13043 -1011.73712 -562.84588 -950.91326
n-local -146.41811 -146.99029 -147.52234 2.35488 1.05962 2.16210
augment 36.99039 37.74635 39.51794 -0.26292 -1.02490 -0.22649
Kinetic 1204.72559 1212.41992 1241.48343 -6.09950 -16.90938 -3.93095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16983 0.00026 -0.04739 -0.10688 0.00325 -0.12825
-------------------------------------------------------------------------------------
Total -5.43927 -5.82735 -4.91440 -2.02675 -0.31611 -0.63044
in kB -8.71467 -9.33644 -7.87374 -3.24721 -0.50647 -1.01007
external pressure = -8.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.194E+03 0.178E+03 -.443E+02 0.214E+03 -.195E+03 0.488E+02 -.203E+02 0.177E+02 -.475E+01 -.648E-02 0.112E-02 -.612E-04
0.113E+03 -.281E+03 0.580E+02 -.120E+03 0.318E+03 -.463E+02 0.748E+01 -.364E+02 -.113E+02 -.117E-01 0.557E-02 -.421E-02
-.132E+02 -.103E+02 -.312E+03 0.442E+02 -.715E+00 0.333E+03 -.309E+02 0.111E+02 -.206E+02 0.241E-03 -.190E-02 0.250E-02
-.226E+03 0.511E+02 0.590E+02 0.247E+03 -.725E+02 -.729E+02 -.211E+02 0.212E+02 0.137E+02 0.157E-02 0.273E-02 0.842E-02
0.213E+03 0.681E+02 -.201E+03 -.224E+03 -.344E+02 0.212E+03 0.115E+02 -.333E+02 -.108E+02 0.206E-02 0.562E-02 0.595E-02
-.377E+01 -.101E+03 0.187E+03 0.258E+02 0.124E+03 -.193E+03 -.218E+02 -.234E+02 0.594E+01 0.676E-02 0.213E-02 0.754E-02
0.740E+00 0.263E+03 0.121E+03 -.338E+02 -.277E+03 -.124E+03 0.329E+02 0.136E+02 0.304E+01 0.730E-02 0.214E-02 0.691E-03
-.641E+01 0.817E+02 0.443E+01 0.441E+01 -.826E+02 -.488E+01 0.226E+01 0.924E+00 0.600E+00 -.562E-03 0.338E-02 0.223E-02
-.464E+02 0.702E+00 -.340E+02 0.425E+02 0.354E+01 0.343E+02 0.385E+01 -.451E+01 -.556E+00 -.624E-02 0.464E-02 0.373E-02
-.103E+03 -.184E+03 -.442E+02 0.105E+03 0.191E+03 0.463E+02 -.166E+01 -.684E+01 -.203E+01 -.189E-02 -.358E-02 0.261E-02
0.178E+03 -.628E+01 0.148E+03 -.185E+03 0.567E+01 -.151E+03 0.665E+01 0.748E+00 0.306E+01 -.379E-03 -.405E-03 -.415E-03
0.153E+02 -.671E+02 0.247E+02 -.188E+02 0.706E+02 -.273E+02 0.344E+01 -.358E+01 0.269E+01 -.364E-03 -.907E-03 0.602E-03
-.676E+02 -.367E+02 0.100E+02 0.730E+02 0.379E+02 -.115E+02 -.537E+01 -.136E+01 0.142E+01 -.251E-03 -.642E-03 0.414E-03
-.159E+02 -.346E+02 -.716E+02 0.154E+02 0.352E+02 0.773E+02 0.457E+00 -.587E+00 -.563E+01 -.760E-03 -.121E-02 0.326E-03
0.252E+02 0.486E+02 0.612E+02 -.252E+02 -.530E+02 -.644E+02 0.377E-01 0.448E+01 0.337E+01 0.976E-04 -.260E-03 -.773E-03
0.731E+02 -.586E+00 -.153E+02 -.774E+02 0.312E+00 0.190E+02 0.428E+01 0.177E+00 -.377E+01 -.337E-03 0.173E-03 0.440E-03
0.297E+02 -.530E+02 0.555E+02 -.305E+02 0.579E+02 -.590E+02 0.745E+00 -.472E+01 0.328E+01 -.338E-03 0.145E-03 -.699E-03
0.341E+02 -.102E+02 0.787E+02 -.378E+02 0.622E+01 -.857E+02 0.317E+01 0.389E+01 0.646E+01 0.154E-02 0.280E-02 0.486E-02
-.381E+02 0.103E+02 0.474E+01 0.381E+02 -.106E+02 -.479E+01 0.296E-01 0.391E-01 0.364E-02 0.361E-04 -.442E-04 0.372E-03
0.533E+02 0.943E+02 -.500E+02 -.563E+02 -.102E+03 0.526E+02 0.299E+01 0.751E+01 -.267E+01 0.273E-03 0.946E-03 0.645E-03
-.843E+02 0.625E+02 0.429E+02 0.920E+02 -.661E+02 -.456E+02 -.733E+01 0.369E+01 0.261E+01 0.941E-03 0.246E-03 -.356E-03
0.851E+02 -.402E+02 -.647E+02 -.927E+02 0.432E+02 0.675E+02 0.735E+01 -.299E+01 -.283E+01 0.811E-04 -.334E-03 0.505E-04
-----------------------------------------------------------------------------------------------
0.213E+02 0.327E+02 0.187E+02 -.142E-13 -.121E-12 0.142E-12 -.213E+02 -.327E+02 -.187E+02 -.844E-02 0.224E-01 0.349E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.62924 4.23990 5.20279 -0.052218 0.333135 -0.263150
4.86526 6.76051 4.88169 0.252954 0.521009 0.465925
5.66127 5.94699 7.33379 -0.016629 0.050545 0.337468
7.45462 6.35348 5.50801 0.102199 -0.324844 -0.241265
3.04228 3.48837 5.61212 0.025007 0.363389 -0.038979
3.75682 4.78730 3.39596 0.300410 -0.297196 0.321480
4.40413 2.19132 3.77305 -0.165159 0.017696 0.237865
4.24122 3.64602 4.50628 0.247663 0.019600 0.139272
5.89319 5.80875 5.72550 -0.056158 -0.267026 -0.252750
7.70750 7.72101 5.89510 0.049043 0.221733 0.085800
2.49117 4.63626 2.73536 -0.070518 0.138037 -0.095242
7.02677 8.41129 5.37183 -0.130165 -0.072989 0.032574
8.73872 7.97609 5.61558 0.067282 -0.188887 -0.095241
7.61146 7.83494 6.98502 -0.119894 -0.000746 0.038358
2.49072 3.74845 2.07948 -0.001862 -0.025750 0.129985
1.66943 4.59173 3.46821 -0.004960 -0.105496 0.007690
2.35741 5.52629 2.11707 -0.088143 0.174593 -0.177116
4.50510 6.27375 4.11914 -0.534616 -0.090253 -0.511192
9.21107 5.87432 5.26787 -0.039614 -0.214306 -0.045263
2.72296 2.62475 5.89828 0.057031 -0.207164 -0.030799
5.23619 1.80313 3.48955 0.356283 0.018610 -0.077323
4.80792 6.28977 7.63234 -0.177939 -0.063692 0.031902
-----------------------------------------------------------------------------------
total drift: 0.002014 0.014949 0.019122
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.3011162248 eV
energy without entropy= -122.2448526294 energy(sigma->0) = -122.28236169
d Force = 0.1640930E-02[-0.315E-05, 0.329E-02] d Energy = 0.1644199E-02-0.327E-05
d Force =-0.1262283E+01[-0.126E+01,-0.126E+01] d Ewald =-0.1262291E+01 0.798E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2372407E-01 (-0.5154373E+00)
number of electron 69.0000041 magnetization
augmentation part 4.6313772 magnetization
free energy = -0.121862306648E+03 energy without entropy= -0.121806051495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.9540468E-02 (-0.1220488E-01)
number of electron 69.0000041 magnetization
augmentation part 4.6342108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
0.9100
free energy = -0.121871847116E+03 energy without entropy= -0.121815588584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.8778717E-03 (-0.3466021E-03)
number of electron 69.0000041 magnetization
augmentation part 4.6339306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
1.0357 1.5844
free energy = -0.121870969244E+03 energy without entropy= -0.121814710631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.2983119E-03 (-0.1425264E-03)
number of electron 69.0000041 magnetization
augmentation part 4.6328656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
2.1748 0.9320 0.9320
free energy = -0.121870670932E+03 energy without entropy= -0.121814413473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.3028142E-04 (-0.4533461E-04)
number of electron 69.0000041 magnetization
augmentation part 4.6330732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
2.3069 0.8707 1.0284 1.0284
free energy = -0.121870701214E+03 energy without entropy= -0.121814443670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4415823E-05 (-0.7549973E-05)
number of electron 69.0000041 magnetization
augmentation part 4.6330732 magnetization
free energy = -0.121870705630E+03 energy without entropy= -0.121814447850E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8587 2 -79.2356 3 -79.6213 4 -79.8580 5 -79.7180
6 -79.8828 7 -79.9580 8 -93.7864 9 -93.6019 10 -58.5938
11 -58.7400 12 -40.9066 13 -40.8707 14 -40.8344 15 -41.0353
16 -40.9047 17 -41.0704 18 -43.1014 19 -39.2454 20 -44.0732
21 -44.3133 22 -44.0273
E-fermi : -3.0466 XC(G=0): -2.7047 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1166 2.00000
2 -24.7025 2.00000
3 -24.2096 2.00000
4 -23.9695 2.00000
5 -23.9295 2.00000
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8 -16.0896 2.00000
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41 1.4516 -0.00000
42 1.7200 -0.00000
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45 2.2943 0.00000
46 2.3549 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1172 2.00000
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3 -24.2100 2.00000
4 -23.9700 2.00000
5 -23.9300 2.00000
6 -23.7538 2.00000
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34 -5.8333 2.00000
35 -3.0534 1.05767
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39 1.1079 -0.00000
40 1.3657 -0.00000
41 1.4794 -0.00000
42 1.7731 -0.00000
43 1.7893 -0.00000
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45 2.0895 -0.00000
46 2.3016 0.00000
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48 2.6693 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1173 2.00000
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3 -24.2101 2.00000
4 -23.9700 2.00000
5 -23.9300 2.00000
6 -23.7538 2.00000
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20 -9.7182 2.00000
21 -8.7689 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1172 2.00000
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3 -24.2101 2.00000
4 -23.9701 2.00000
5 -23.9300 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1170 2.00000
2 -24.7029 2.00000
3 -24.2100 2.00000
4 -23.9701 2.00000
5 -23.9301 2.00000
6 -23.7538 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1170 2.00000
2 -24.7029 2.00000
3 -24.2100 2.00000
4 -23.9702 2.00000
5 -23.9300 2.00000
6 -23.7538 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1167 2.00000
2 -24.7025 2.00000
3 -24.2096 2.00000
4 -23.9699 2.00000
5 -23.9296 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.704 -16.794 -0.042 0.010 0.050 0.053 -0.013 -0.063
-16.794 20.610 0.054 -0.013 -0.064 -0.068 0.016 0.081
-0.042 0.054 -10.352 -0.043 -0.045 12.801 0.058 0.061
0.010 -0.013 -0.043 -10.283 -0.038 0.058 12.710 0.051
0.050 -0.064 -0.045 -0.038 -10.329 0.061 0.051 12.771
0.053 -0.068 12.801 0.058 0.061 -15.752 -0.078 -0.082
-0.013 0.016 0.058 12.710 0.051 -0.078 -15.629 -0.069
-0.063 0.081 0.061 0.051 12.771 -0.082 -0.069 -15.712
total augmentation occupancy for first ion, spin component: 1
2.976 0.555 0.142 -0.031 -0.179 0.058 -0.012 -0.073
0.555 0.136 0.137 -0.032 -0.165 0.027 -0.006 -0.035
0.142 0.137 2.381 0.071 0.072 0.366 0.058 0.061
-0.031 -0.032 0.071 2.262 0.068 0.058 0.272 0.052
-0.179 -0.165 0.072 0.068 2.330 0.061 0.052 0.332
0.058 0.027 0.366 0.058 0.061 0.063 0.016 0.017
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130943
Edisp (eV): -0.46409
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 942.08897 947.54535 -85.74608 562.86735 340.08965 526.02678
Hartree 1955.64279 1943.33286 1114.52430 447.81756 240.98789 423.25988
E(xc) -301.71836 -301.85415 -302.65767 0.10449 0.40601 0.12650
Local -3713.57938 -3714.68907 -1882.37628 -1008.70079 -564.80831 -948.11882
n-local -146.02730 -146.24128 -147.20002 2.37901 1.20354 2.36779
augment 36.91904 37.64321 39.50510 -0.25898 -1.05034 -0.22822
Kinetic 1203.90842 1211.21272 1241.48050 -6.05473 -17.35393 -3.96097
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16903 -0.00198 -0.04583 -0.10943 -0.00047 -0.12739
-------------------------------------------------------------------------------------
Total -5.90451 -6.02203 -5.48567 -1.95551 -0.52596 -0.65445
in kB -9.46007 -9.64835 -8.78901 -3.13308 -0.84268 -1.04854
external pressure = -9.30 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.177E+03 -.430E+02 0.215E+03 -.194E+03 0.471E+02 -.205E+02 0.175E+02 -.424E+01 -.880E-02 -.588E-02 -.211E-01
0.113E+03 -.282E+03 0.589E+02 -.120E+03 0.319E+03 -.481E+02 0.711E+01 -.368E+02 -.107E+02 0.826E-03 0.601E-02 0.208E-02
-.146E+02 -.989E+01 -.312E+03 0.461E+02 -.936E+00 0.333E+03 -.314E+02 0.108E+02 -.208E+02 -.573E-02 -.140E-01 0.132E-01
-.226E+03 0.511E+02 0.586E+02 0.247E+03 -.723E+02 -.725E+02 -.212E+02 0.210E+02 0.137E+02 0.348E-02 -.216E-01 -.772E-02
0.214E+03 0.676E+02 -.202E+03 -.225E+03 -.341E+02 0.213E+03 0.120E+02 -.334E+02 -.108E+02 0.123E-01 0.142E-01 -.122E-01
-.963E+00 -.101E+03 0.190E+03 0.221E+02 0.124E+03 -.196E+03 -.212E+02 -.233E+02 0.624E+01 0.230E-01 -.282E-01 0.206E-01
0.645E+00 0.264E+03 0.120E+03 -.335E+02 -.278E+03 -.123E+03 0.329E+02 0.140E+02 0.273E+01 0.200E-02 0.151E-01 0.715E-02
-.613E+01 0.843E+02 0.338E+01 0.406E+01 -.849E+02 -.400E+01 0.206E+01 0.413E+00 0.767E+00 0.488E-02 -.514E-03 -.354E-02
-.455E+02 -.929E+00 -.354E+02 0.418E+02 0.511E+01 0.356E+02 0.382E+01 -.406E+01 -.306E+00 -.330E-02 -.186E-01 -.126E-02
-.103E+03 -.183E+03 -.448E+02 0.104E+03 0.190E+03 0.468E+02 -.169E+01 -.686E+01 -.203E+01 0.620E-03 -.209E-02 -.686E-03
0.176E+03 -.681E+01 0.147E+03 -.182E+03 0.633E+01 -.151E+03 0.672E+01 0.752E+00 0.308E+01 -.220E-02 -.910E-02 -.281E-02
0.152E+02 -.670E+02 0.246E+02 -.187E+02 0.704E+02 -.272E+02 0.345E+01 -.355E+01 0.269E+01 -.204E-03 0.121E-02 -.434E-03
-.679E+02 -.363E+02 0.103E+02 0.734E+02 0.375E+02 -.119E+02 -.541E+01 -.127E+01 0.148E+01 0.896E-03 -.103E-04 -.583E-03
-.159E+02 -.346E+02 -.715E+02 0.153E+02 0.351E+02 0.771E+02 0.468E+00 -.586E+00 -.562E+01 -.157E-03 -.707E-05 0.113E-02
0.251E+02 0.486E+02 0.610E+02 -.251E+02 -.530E+02 -.643E+02 0.354E-01 0.450E+01 0.338E+01 0.187E-03 -.133E-02 -.161E-03
0.729E+02 -.486E+00 -.152E+02 -.772E+02 0.227E+00 0.189E+02 0.428E+01 0.190E+00 -.378E+01 0.161E-03 -.165E-02 -.830E-03
0.291E+02 -.530E+02 0.553E+02 -.299E+02 0.577E+02 -.586E+02 0.681E+00 -.470E+01 0.324E+01 -.762E-03 -.139E-02 -.905E-03
0.343E+02 -.106E+02 0.768E+02 -.377E+02 0.698E+01 -.829E+02 0.306E+01 0.377E+01 0.609E+01 -.187E-02 -.520E-02 -.298E-02
-.382E+02 0.104E+02 0.473E+01 0.381E+02 -.107E+02 -.477E+01 0.290E-01 0.400E-01 0.317E-02 0.628E-03 -.167E-02 -.109E-02
0.526E+02 0.943E+02 -.494E+02 -.554E+02 -.102E+03 0.519E+02 0.288E+01 0.743E+01 -.258E+01 0.116E-02 0.645E-03 -.914E-03
-.839E+02 0.616E+02 0.433E+02 0.912E+02 -.651E+02 -.460E+02 -.719E+01 0.357E+01 0.262E+01 -.729E-03 0.313E-02 0.380E-03
0.859E+02 -.399E+02 -.642E+02 -.937E+02 0.429E+02 0.671E+02 0.748E+01 -.299E+01 -.278E+01 0.443E-03 -.247E-02 0.685E-03
-----------------------------------------------------------------------------------------------
0.216E+02 0.337E+02 0.176E+02 0.568E-13 -.995E-13 0.853E-13 -.216E+02 -.336E+02 -.175E+02 0.268E-01 -.735E-01 -.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.62688 4.25062 5.19260 0.100828 0.217257 -0.163390
4.86693 6.77777 4.88273 0.090573 0.119970 0.093563
5.66346 5.94781 7.33797 0.131452 -0.051326 0.097116
7.45691 6.34790 5.50535 -0.043809 -0.242057 -0.160315
3.04154 3.49616 5.61220 0.023581 0.143297 0.004437
3.76420 4.78328 3.40336 -0.043332 -0.157975 0.012330
4.40547 2.18982 3.78084 0.090985 -0.091161 0.177542
4.24789 3.64855 4.50899 -0.021732 -0.176311 0.128946
5.88749 5.80734 5.72252 0.118998 0.103491 -0.101340
7.70520 7.72178 5.89714 -0.005745 0.041176 0.024451
2.48826 4.63448 2.73530 0.178749 0.263379 -0.006084
7.02169 8.40955 5.37225 -0.092133 -0.092994 0.042278
8.73606 7.96201 5.61135 0.110188 -0.093685 -0.073193
7.60769 7.83576 6.98793 -0.101441 -0.021781 -0.002541
2.48880 3.74625 2.08145 0.021857 -0.022872 0.117170
1.66716 4.58857 3.46861 0.019939 -0.080727 0.012431
2.36390 5.53077 2.11769 -0.084868 0.057981 -0.101368
4.49579 6.27469 4.11937 -0.336855 0.183440 -0.092900
9.20964 5.86653 5.26638 -0.052515 -0.206511 -0.042533
2.72843 2.62401 5.89394 0.118085 -0.016781 -0.075520
5.24281 1.80599 3.48887 0.119307 0.119267 -0.000743
4.80824 6.28476 7.62720 -0.342112 0.004923 0.109663
-----------------------------------------------------------------------------------
total drift: 0.004170 0.020900 0.014622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.3347930068 eV
energy without entropy= -122.2785352276 energy(sigma->0) = -122.31604041
d Force = 0.3392040E-01[ 0.188E-01, 0.491E-01] d Energy = 0.3367678E-01 0.244E-03
d Force = 0.1869789E+01[ 0.187E+01, 0.187E+01] d Ewald = 0.1869948E+01-0.159E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.033677 1 .order -0.033920 -0.049050 -0.018790
(g-gl).g = 0.133E+00 g.g = 0.137E+00 gl.gl = 0.357E+00
g(Force) = 0.137E+00 g(Stress)= 0.000E+00 ortho =-0.515E-04
gamma = 0.37189
trial = 0.35719
opt step = 0.59852 (harmonic = 0.57899) maximal distance =0.02892425
next E = -122.341066 (d E = -0.03995)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7705777E-03 (-0.2353646E+00)
number of electron 69.0000072 magnetization
augmentation part 4.6249556 magnetization
free energy = -0.121871471792E+03 energy without entropy= -0.121815220179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.4364148E-02 (-0.5581292E-02)
number of electron 69.0000072 magnetization
augmentation part 4.6267037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9180
0.9180
free energy = -0.121875835940E+03 energy without entropy= -0.121819582142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.4145275E-03 (-0.1555664E-03)
number of electron 69.0000072 magnetization
augmentation part 4.6266176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
1.0323 1.5961
free energy = -0.121875421412E+03 energy without entropy= -0.121819167592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1326719E-03 (-0.6444047E-04)
number of electron 69.0000072 magnetization
augmentation part 4.6259336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
2.1733 0.9364 0.9364
free energy = -0.121875288741E+03 energy without entropy= -0.121819035813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2470560E-04 (-0.2033810E-04)
number of electron 69.0000072 magnetization
augmentation part 4.6260666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
2.3120 0.8660 1.0461 1.0461
free energy = -0.121875313446E+03 energy without entropy= -0.121819060534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1480199E-04 (-0.3391863E-05)
number of electron 69.0000072 magnetization
augmentation part 4.6262534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
2.3142 1.2924 1.1000 1.0533 1.0533
free energy = -0.121875328248E+03 energy without entropy= -0.121819075229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2730662E-04 (-0.6448599E-06)
number of electron 69.0000072 magnetization
augmentation part 4.6262349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
2.5360 1.7523 1.1706 0.8762 1.0366 1.0366
free energy = -0.121875355555E+03 energy without entropy= -0.121819102762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2648834E-04 (-0.7813198E-06)
number of electron 69.0000072 magnetization
augmentation part 4.6262326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
2.6179 1.7718 1.7718 0.8908 1.0397 1.0419 1.0419
free energy = -0.121875382043E+03 energy without entropy= -0.121819129450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.3151685E-04 (-0.4973324E-06)
number of electron 69.0000072 magnetization
augmentation part 4.6261977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
2.8928 2.3548 1.3604 1.3604 1.0431 1.0431 0.9372 0.9372
free energy = -0.121875413560E+03 energy without entropy= -0.121819161150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1042609E-04 (-0.2083166E-06)
number of electron 69.0000072 magnetization
augmentation part 4.6262111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
3.0513 2.3622 1.4860 1.4860 0.9955 0.9955 0.9397 0.9397 0.8031
free energy = -0.121875423986E+03 energy without entropy= -0.121819171650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.7495907E-05 (-0.1341838E-06)
number of electron 69.0000072 magnetization
augmentation part 4.6262111 magnetization
free energy = -0.121875431482E+03 energy without entropy= -0.121819179209E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.9220 2 -79.2190 3 -79.6138 4 -79.8256 5 -79.7111
6 -79.8928 7 -79.9652 8 -93.7814 9 -93.6056 10 -58.5784
11 -58.7693 12 -40.8922 13 -40.8672 14 -40.8223 15 -41.0750
16 -40.9356 17 -41.0804 18 -42.9941 19 -39.2289 20 -44.0287
21 -44.2764 22 -44.0416
E-fermi : -3.0280 XC(G=0): -2.7233 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1245 2.00000
2 -24.6696 2.00000
3 -24.1866 2.00000
4 -23.9437 2.00000
5 -23.9059 2.00000
6 -23.7801 2.00000
7 -23.3962 2.00000
8 -16.1142 2.00000
9 -15.8226 2.00000
10 -13.6218 2.00000
11 -12.9557 2.00000
12 -12.2216 2.00000
13 -11.5694 2.00000
14 -11.4795 2.00000
15 -11.1170 2.00000
16 -10.7350 2.00000
17 -10.0688 2.00000
18 -9.9151 2.00000
19 -9.7861 2.00000
20 -9.6843 2.00000
21 -8.8017 2.00000
22 -8.3755 2.00000
23 -8.0917 2.00000
24 -8.0003 2.00000
25 -7.7256 2.00000
26 -7.4685 2.00000
27 -7.1945 2.00000
28 -7.0024 2.00000
29 -6.9051 2.00000
30 -6.6803 2.00000
31 -6.5777 2.00000
32 -6.4237 2.00000
33 -6.0689 2.00000
34 -5.8173 2.00000
35 -3.0343 1.05400
36 -0.3435 -0.00000
37 0.7115 -0.00000
38 0.8856 -0.00000
39 0.9542 -0.00000
40 1.1860 -0.00000
41 1.4418 -0.00000
42 1.7143 -0.00000
43 1.9762 -0.00000
44 2.1133 -0.00000
45 2.2817 -0.00000
46 2.3494 0.00000
47 2.4162 0.00000
48 2.4967 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1250 2.00000
2 -24.6701 2.00000
3 -24.1871 2.00000
4 -23.9443 2.00000
5 -23.9064 2.00000
6 -23.7806 2.00000
7 -23.3968 2.00000
8 -16.1145 2.00000
9 -15.8228 2.00000
10 -13.6221 2.00000
11 -12.9563 2.00000
12 -12.2225 2.00000
13 -11.5698 2.00000
14 -11.4799 2.00000
15 -11.1181 2.00000
16 -10.7353 2.00000
17 -10.0696 2.00000
18 -9.9230 2.00000
19 -9.7792 2.00000
20 -9.6851 2.00000
21 -8.8019 2.00000
22 -8.3766 2.00000
23 -8.0930 2.00000
24 -8.0002 2.00000
25 -7.7264 2.00000
26 -7.4719 2.00000
27 -7.1939 2.00000
28 -7.0034 2.00000
29 -6.9012 2.00000
30 -6.6833 2.00000
31 -6.5826 2.00000
32 -6.4207 2.00000
33 -6.0714 2.00000
34 -5.8220 2.00000
35 -3.0221 0.95032
36 -0.2873 -0.00000
37 0.4354 -0.00000
38 0.8420 -0.00000
39 1.0670 -0.00000
40 1.2482 -0.00000
41 1.6664 -0.00000
42 1.7129 -0.00000
43 1.7892 -0.00000
44 1.9630 -0.00000
45 2.0327 -0.00000
46 2.2956 0.00000
47 2.4059 0.00000
48 2.6700 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1251 2.00000
2 -24.6700 2.00000
3 -24.1870 2.00000
4 -23.9443 2.00000
5 -23.9063 2.00000
6 -23.7806 2.00000
7 -23.3968 2.00000
8 -16.1145 2.00000
9 -15.8228 2.00000
10 -13.6218 2.00000
11 -12.9569 2.00000
12 -12.2223 2.00000
13 -11.5700 2.00000
14 -11.4799 2.00000
15 -11.1176 2.00000
16 -10.7355 2.00000
17 -10.0693 2.00000
18 -9.9154 2.00000
19 -9.7867 2.00000
20 -9.6846 2.00000
21 -8.8033 2.00000
22 -8.3735 2.00000
23 -8.0923 2.00000
24 -8.0037 2.00000
25 -7.7271 2.00000
26 -7.4706 2.00000
27 -7.1920 2.00000
28 -7.0034 2.00000
29 -6.9074 2.00000
30 -6.6804 2.00000
31 -6.5795 2.00000
32 -6.4250 2.00000
33 -6.0699 2.00000
34 -5.8196 2.00000
35 -3.0349 1.05864
36 -0.1811 -0.00000
37 0.2603 -0.00000
38 0.9618 -0.00000
39 1.0967 -0.00000
40 1.3542 -0.00000
41 1.4728 -0.00000
42 1.7620 -0.00000
43 1.7805 -0.00000
44 1.8719 -0.00000
45 2.0705 -0.00000
46 2.2941 -0.00000
47 2.4591 0.00000
48 2.6531 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1252 2.00000
2 -24.6701 2.00000
3 -24.1871 2.00000
4 -23.9443 2.00000
5 -23.9064 2.00000
6 -23.7806 2.00000
7 -23.3966 2.00000
8 -16.1145 2.00000
9 -15.8228 2.00000
10 -13.6222 2.00000
11 -12.9562 2.00000
12 -12.2222 2.00000
13 -11.5702 2.00000
14 -11.4801 2.00000
15 -11.1175 2.00000
16 -10.7355 2.00000
17 -10.0694 2.00000
18 -9.9153 2.00000
19 -9.7867 2.00000
20 -9.6850 2.00000
21 -8.8024 2.00000
22 -8.3762 2.00000
23 -8.0925 2.00000
24 -8.0011 2.00000
25 -7.7268 2.00000
26 -7.4696 2.00000
27 -7.1951 2.00000
28 -7.0031 2.00000
29 -6.9062 2.00000
30 -6.6817 2.00000
31 -6.5790 2.00000
32 -6.4246 2.00000
33 -6.0701 2.00000
34 -5.8180 2.00000
35 -3.0338 1.04950
36 -0.1796 -0.00000
37 0.2750 -0.00000
38 0.9651 -0.00000
39 1.1001 -0.00000
40 1.2554 -0.00000
41 1.4216 -0.00000
42 1.7486 -0.00000
43 1.7919 -0.00000
44 1.9823 -0.00000
45 2.0624 -0.00000
46 2.3462 0.00000
47 2.4660 0.00000
48 2.6731 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1251 2.00000
2 -24.6700 2.00000
3 -24.1871 2.00000
4 -23.9444 2.00000
5 -23.9063 2.00000
6 -23.7806 2.00000
7 -23.3966 2.00000
8 -16.1145 2.00000
9 -15.8227 2.00000
10 -13.6217 2.00000
11 -12.9569 2.00000
12 -12.2224 2.00000
13 -11.5697 2.00000
14 -11.4797 2.00000
15 -11.1181 2.00000
16 -10.7352 2.00000
17 -10.0696 2.00000
18 -9.9227 2.00000
19 -9.7793 2.00000
20 -9.6847 2.00000
21 -8.8028 2.00000
22 -8.3738 2.00000
23 -8.0928 2.00000
24 -8.0029 2.00000
25 -7.7269 2.00000
26 -7.4729 2.00000
27 -7.1906 2.00000
28 -7.0035 2.00000
29 -6.9025 2.00000
30 -6.6821 2.00000
31 -6.5835 2.00000
32 -6.4208 2.00000
33 -6.0714 2.00000
34 -5.8232 2.00000
35 -3.0222 0.95106
36 -0.0981 -0.00000
37 0.3529 -0.00000
38 0.5422 -0.00000
39 0.9709 -0.00000
40 1.3173 -0.00000
41 1.5478 -0.00000
42 1.7106 -0.00000
43 1.9064 -0.00000
44 1.9745 -0.00000
45 2.1679 -0.00000
46 2.3361 0.00000
47 2.4947 0.00000
48 2.6282 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1249 2.00000
2 -24.6700 2.00000
3 -24.1870 2.00000
4 -23.9444 2.00000
5 -23.9064 2.00000
6 -23.7806 2.00000
7 -23.3967 2.00000
8 -16.1145 2.00000
9 -15.8228 2.00000
10 -13.6218 2.00000
11 -12.9567 2.00000
12 -12.2223 2.00000
13 -11.5702 2.00000
14 -11.4800 2.00000
15 -11.1176 2.00000
16 -10.7354 2.00000
17 -10.0694 2.00000
18 -9.9154 2.00000
19 -9.7866 2.00000
20 -9.6846 2.00000
21 -8.8033 2.00000
22 -8.3733 2.00000
23 -8.0922 2.00000
24 -8.0036 2.00000
25 -7.7273 2.00000
26 -7.4707 2.00000
27 -7.1918 2.00000
28 -7.0034 2.00000
29 -6.9073 2.00000
30 -6.6807 2.00000
31 -6.5796 2.00000
32 -6.4248 2.00000
33 -6.0699 2.00000
34 -5.8197 2.00000
35 -3.0338 1.04977
36 -0.0732 -0.00000
37 0.4114 -0.00000
38 0.6888 -0.00000
39 0.7873 -0.00000
40 1.2675 -0.00000
41 1.4114 -0.00000
42 1.6800 -0.00000
43 2.0194 -0.00000
44 2.1037 -0.00000
45 2.1559 -0.00000
46 2.2437 -0.00000
47 2.4744 0.00000
48 2.6520 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1249 2.00000
2 -24.6700 2.00000
3 -24.1870 2.00000
4 -23.9445 2.00000
5 -23.9064 2.00000
6 -23.7806 2.00000
7 -23.3967 2.00000
8 -16.1145 2.00000
9 -15.8228 2.00000
10 -13.6219 2.00000
11 -12.9562 2.00000
12 -12.2224 2.00000
13 -11.5699 2.00000
14 -11.4800 2.00000
15 -11.1180 2.00000
16 -10.7352 2.00000
17 -10.0696 2.00000
18 -9.9230 2.00000
19 -9.7792 2.00000
20 -9.6850 2.00000
21 -8.8018 2.00000
22 -8.3764 2.00000
23 -8.0929 2.00000
24 -8.0003 2.00000
25 -7.7268 2.00000
26 -7.4718 2.00000
27 -7.1938 2.00000
28 -7.0031 2.00000
29 -6.9010 2.00000
30 -6.6834 2.00000
31 -6.5827 2.00000
32 -6.4207 2.00000
33 -6.0715 2.00000
34 -5.8220 2.00000
35 -3.0214 0.94414
36 -0.1430 -0.00000
37 0.4060 -0.00000
38 0.7075 -0.00000
39 0.8758 -0.00000
40 1.1597 -0.00000
41 1.5375 -0.00000
42 1.6578 -0.00000
43 1.9281 -0.00000
44 2.0134 -0.00000
45 2.1649 -0.00000
46 2.3475 0.00000
47 2.4020 0.00000
48 2.6728 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1246 2.00000
2 -24.6696 2.00000
3 -24.1866 2.00000
4 -23.9442 2.00000
5 -23.9059 2.00000
6 -23.7802 2.00000
7 -23.3962 2.00000
8 -16.1144 2.00000
9 -15.8225 2.00000
10 -13.6213 2.00000
11 -12.9565 2.00000
12 -12.2217 2.00000
13 -11.5693 2.00000
14 -11.4794 2.00000
15 -11.1177 2.00000
16 -10.7345 2.00000
17 -10.0694 2.00000
18 -9.9224 2.00000
19 -9.7788 2.00000
20 -9.6842 2.00000
21 -8.8022 2.00000
22 -8.3730 2.00000
23 -8.0922 2.00000
24 -8.0023 2.00000
25 -7.7266 2.00000
26 -7.4724 2.00000
27 -7.1899 2.00000
28 -7.0026 2.00000
29 -6.9016 2.00000
30 -6.6817 2.00000
31 -6.5826 2.00000
32 -6.4202 2.00000
33 -6.0705 2.00000
34 -5.8223 2.00000
35 -3.0212 0.94257
36 0.0048 -0.00000
37 0.4962 -0.00000
38 0.6362 -0.00000
39 0.8958 -0.00000
40 0.9995 -0.00000
41 1.1231 -0.00000
42 1.3642 -0.00000
43 1.6014 -0.00000
44 2.2076 -0.00000
45 2.3937 0.00000
46 2.6412 0.00000
47 2.7976 0.00000
48 2.8896 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
13.714 -16.806 -0.042 0.009 0.051 0.053 -0.012 -0.064
-16.806 20.626 0.053 -0.012 -0.065 -0.067 0.015 0.082
-0.042 0.053 -10.364 -0.044 -0.046 12.818 0.059 0.061
0.009 -0.012 -0.044 -10.295 -0.038 0.059 12.726 0.051
0.051 -0.065 -0.046 -0.038 -10.341 0.061 0.051 12.787
0.053 -0.067 12.818 0.059 0.061 -15.776 -0.080 -0.083
-0.012 0.015 0.059 12.726 0.051 -0.080 -15.652 -0.068
-0.064 0.082 0.061 0.051 12.787 -0.083 -0.068 -15.735
total augmentation occupancy for first ion, spin component: 1
2.987 0.560 0.142 -0.029 -0.182 0.059 -0.012 -0.074
0.560 0.138 0.136 -0.029 -0.166 0.027 -0.005 -0.035
0.142 0.136 2.389 0.073 0.075 0.369 0.059 0.062
-0.029 -0.029 0.073 2.268 0.070 0.059 0.274 0.052
-0.182 -0.166 0.075 0.070 2.338 0.062 0.052 0.334
0.059 0.027 0.369 0.059 0.062 0.064 0.017 0.017
-0.012 -0.005 0.059 0.274 0.052 0.017 0.038 0.014
-0.074 -0.035 0.062 0.052 0.334 0.017 0.014 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130942
Edisp (eV): -0.46512
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 942.10427 951.30264 -90.78489 561.72000 341.16583 524.95690
Hartree 1956.17311 1944.67227 1111.69176 446.95642 241.30718 422.31083
E(xc) -301.63349 -301.77310 -302.57562 0.10210 0.40650 0.11776
Local -3714.18439 -3719.61704 -1875.14830 -1006.68647 -566.12264 -946.21741
n-local -145.74876 -145.72613 -146.97930 2.39359 1.29706 2.50348
augment 36.86949 37.57270 39.49379 -0.25683 -1.06754 -0.22992
Kinetic 1203.37061 1210.40071 1241.48065 -6.02164 -17.64823 -3.97720
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16850 -0.00345 -0.04496 -0.11100 -0.00283 -0.12687
-------------------------------------------------------------------------------------
Total -6.18734 -6.14108 -5.83655 -1.90384 -0.66469 -0.66243
in kB -9.91322 -9.83910 -9.35118 -3.05029 -1.06495 -1.06133
external pressure = -9.70 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.176E+03 -.421E+02 0.216E+03 -.193E+03 0.459E+02 -.206E+02 0.173E+02 -.390E+01 0.513E-03 -.686E-03 0.101E-02
0.113E+03 -.282E+03 0.594E+02 -.120E+03 0.319E+03 -.493E+02 0.686E+01 -.371E+02 -.102E+02 0.146E-03 -.195E-02 -.686E-03
-.155E+02 -.963E+01 -.311E+03 0.474E+02 -.107E+01 0.332E+03 -.317E+02 0.106E+02 -.209E+02 -.211E-03 -.680E-03 -.731E-03
-.226E+03 0.511E+02 0.584E+02 0.247E+03 -.721E+02 -.722E+02 -.212E+02 0.209E+02 0.137E+02 -.445E-03 0.887E-04 -.160E-03
0.214E+03 0.674E+02 -.202E+03 -.226E+03 -.339E+02 0.213E+03 0.123E+02 -.335E+02 -.108E+02 -.676E-03 -.138E-02 0.221E-03
0.948E+00 -.101E+03 0.192E+03 0.196E+02 0.124E+03 -.198E+03 -.209E+02 -.232E+02 0.645E+01 -.149E-02 0.157E-03 -.179E-02
0.575E+00 0.265E+03 0.119E+03 -.332E+02 -.279E+03 -.122E+03 0.329E+02 0.142E+02 0.253E+01 -.518E-03 -.347E-03 -.124E-02
-.593E+01 0.861E+02 0.264E+01 0.382E+01 -.865E+02 -.339E+01 0.193E+01 0.620E-01 0.888E+00 -.409E-03 -.746E-03 -.410E-03
-.448E+02 -.207E+01 -.363E+02 0.413E+02 0.620E+01 0.364E+02 0.378E+01 -.376E+01 -.136E+00 -.454E-04 -.108E-03 -.118E-03
-.102E+03 -.183E+03 -.451E+02 0.104E+03 0.190E+03 0.472E+02 -.170E+01 -.688E+01 -.204E+01 -.221E-03 0.167E-03 -.261E-03
0.174E+03 -.718E+01 0.147E+03 -.181E+03 0.678E+01 -.150E+03 0.676E+01 0.749E+00 0.310E+01 -.158E-03 -.491E-03 -.311E-03
0.151E+02 -.669E+02 0.246E+02 -.186E+02 0.703E+02 -.272E+02 0.346E+01 -.353E+01 0.269E+01 -.819E-05 -.124E-05 -.530E-04
-.681E+02 -.360E+02 0.106E+02 0.736E+02 0.372E+02 -.121E+02 -.544E+01 -.121E+01 0.151E+01 -.109E-03 -.155E-04 -.758E-04
-.158E+02 -.345E+02 -.714E+02 0.153E+02 0.351E+02 0.769E+02 0.475E+00 -.585E+00 -.561E+01 -.476E-04 -.258E-04 -.137E-03
0.251E+02 0.486E+02 0.609E+02 -.251E+02 -.531E+02 -.642E+02 0.337E-01 0.452E+01 0.338E+01 -.162E-04 -.149E-04 0.215E-05
0.728E+02 -.422E+00 -.151E+02 -.770E+02 0.169E+00 0.189E+02 0.428E+01 0.199E+00 -.379E+01 0.308E-04 -.137E-03 -.126E-03
0.287E+02 -.529E+02 0.551E+02 -.294E+02 0.576E+02 -.583E+02 0.638E+00 -.469E+01 0.321E+01 0.293E-04 -.266E-03 0.487E-04
0.345E+02 -.108E+02 0.754E+02 -.377E+02 0.751E+01 -.811E+02 0.299E+01 0.368E+01 0.584E+01 -.192E-05 -.106E-03 -.130E-03
-.382E+02 0.105E+02 0.472E+01 0.381E+02 -.107E+02 -.476E+01 0.286E-01 0.402E-01 0.259E-02 0.237E-04 -.211E-03 -.967E-04
0.521E+02 0.943E+02 -.490E+02 -.548E+02 -.102E+03 0.515E+02 0.281E+01 0.738E+01 -.251E+01 -.191E-04 0.261E-04 -.358E-04
-.836E+02 0.611E+02 0.436E+02 0.906E+02 -.644E+02 -.462E+02 -.710E+01 0.348E+01 0.262E+01 -.248E-03 0.110E-03 -.596E-04
0.863E+02 -.396E+02 -.639E+02 -.944E+02 0.427E+02 0.668E+02 0.757E+01 -.298E+01 -.275E+01 -.113E-03 -.988E-04 0.111E-04
-----------------------------------------------------------------------------------------------
0.219E+02 0.343E+02 0.167E+02 -.114E-12 -.995E-13 0.156E-12 -.219E+02 -.343E+02 -.167E+02 -.400E-02 -.671E-02 -.513E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.62528 4.25786 5.18572 0.211374 0.123326 -0.092918
4.86806 6.78943 4.88343 -0.012065 -0.155043 -0.132762
5.66494 5.94837 7.34079 0.228553 -0.120861 -0.064035
7.45846 6.34414 5.50354 -0.144906 -0.188005 -0.106724
3.04104 3.50142 5.61226 0.027074 -0.005869 0.030758
3.76918 4.78056 3.40837 -0.267317 -0.060298 -0.196431
4.40638 2.18881 3.78611 0.263707 -0.157593 0.134880
4.25240 3.65025 4.51082 -0.205036 -0.307213 0.130798
5.88365 5.80639 5.72051 0.237358 0.369892 0.002699
7.70365 7.72230 5.89851 -0.038880 -0.074625 -0.015837
2.48630 4.63328 2.73525 0.334786 0.346691 0.049867
7.01826 8.40837 5.37253 -0.066937 -0.105973 0.048351
8.73427 7.95250 5.60849 0.138012 -0.030028 -0.058499
7.60513 7.83632 6.98989 -0.088895 -0.035216 -0.029584
2.48750 3.74476 2.08278 0.037219 -0.022100 0.106875
1.66563 4.58643 3.46888 0.034799 -0.063729 0.016198
2.36828 5.53380 2.11810 -0.084176 -0.019344 -0.051822
4.48950 6.27532 4.11952 -0.209617 0.361522 0.161303
9.20867 5.86126 5.26537 -0.061800 -0.201095 -0.040932
2.73213 2.62351 5.89100 0.156336 0.111303 -0.103739
5.24729 1.80793 3.48841 -0.037570 0.183532 0.051786
4.80845 6.28138 7.62373 -0.452018 0.050725 0.159769
-----------------------------------------------------------------------------------
total drift: 0.006819 0.013714 0.016575
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.3405505461 eV
energy without entropy= -122.2842982728 energy(sigma->0) = -122.32179979
d Force = 0.5743341E-02[-0.121E-02, 0.127E-01] d Energy = 0.5757539E-02-0.142E-04
d Force = 0.1266146E+01[ 0.127E+01, 0.127E+01] d Ewald = 0.1266193E+01-0.471E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1502362E-01 (-0.3810417E+00)
number of electron 69.0000064 magnetization
augmentation part 4.6197209 magnetization
free energy = -0.121890447606E+03 energy without entropy= -0.121834199627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.6774783E-02 (-0.8599596E-02)
number of electron 69.0000064 magnetization
augmentation part 4.6228235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
0.8425
free energy = -0.121897222388E+03 energy without entropy= -0.121840971822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.5716731E-03 (-0.2301756E-03)
number of electron 69.0000064 magnetization
augmentation part 4.6220123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
1.1241 1.4128
free energy = -0.121896650715E+03 energy without entropy= -0.121840401414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1095982E-03 (-0.1401821E-03)
number of electron 69.0000064 magnetization
augmentation part 4.6206698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
2.0385 0.9048 0.9048
free energy = -0.121896541117E+03 energy without entropy= -0.121840293092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2136644E-04 (-0.2921047E-04)
number of electron 69.0000064 magnetization
augmentation part 4.6211436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
2.3529 1.0295 1.0295 0.8581
free energy = -0.121896562484E+03 energy without entropy= -0.121840314160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.3831447E-05 (-0.1020888E-04)
number of electron 69.0000064 magnetization
augmentation part 4.6212190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
2.3329 1.0067 1.0067 1.0102 1.0102
free energy = -0.121896566315E+03 energy without entropy= -0.121840317785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3921000E-05 (-0.9549416E-06)
number of electron 69.0000064 magnetization
augmentation part 4.6212190 magnetization
free energy = -0.121896570236E+03 energy without entropy= -0.121840321706E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8991 2 -79.2081 3 -79.6012 4 -79.8225 5 -79.7485
6 -79.8733 7 -79.9910 8 -93.7814 9 -93.5778 10 -58.5971
11 -58.7594 12 -40.9140 13 -40.8618 14 -40.8421 15 -41.0118
16 -40.8788 17 -41.0844 18 -42.9625 19 -39.2346 20 -44.0585
21 -44.3326 22 -43.8813
E-fermi : -3.0306 XC(G=0): -2.7207 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1270 2.00000
2 -24.6516 2.00000
3 -24.2050 2.00000
4 -23.9598 2.00000
5 -23.8920 2.00000
6 -23.7364 2.00000
7 -23.3741 2.00000
8 -16.0841 2.00000
9 -15.8253 2.00000
10 -13.6202 2.00000
11 -12.9165 2.00000
12 -12.2457 2.00000
13 -11.5356 2.00000
14 -11.4689 2.00000
15 -11.1067 2.00000
16 -10.7141 2.00000
17 -10.0699 2.00000
18 -9.8756 2.00000
19 -9.7532 2.00000
20 -9.6672 2.00000
21 -8.7911 2.00000
22 -8.3711 2.00000
23 -8.1151 2.00000
24 -8.0288 2.00000
25 -7.7225 2.00000
26 -7.4831 2.00000
27 -7.2182 2.00000
28 -6.9978 2.00000
29 -6.9210 2.00000
30 -6.6677 2.00000
31 -6.5764 2.00000
32 -6.4180 2.00000
33 -6.0478 2.00000
34 -5.8306 2.00000
35 -3.0371 1.05459
36 -0.3475 -0.00000
37 0.6923 -0.00000
38 0.8938 -0.00000
39 0.9532 -0.00000
40 1.1901 -0.00000
41 1.4496 -0.00000
42 1.7259 -0.00000
43 1.9858 -0.00000
44 2.0999 -0.00000
45 2.2771 -0.00000
46 2.3498 0.00000
47 2.4135 0.00000
48 2.5006 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1275 2.00000
2 -24.6520 2.00000
3 -24.2054 2.00000
4 -23.9604 2.00000
5 -23.8925 2.00000
6 -23.7369 2.00000
7 -23.3747 2.00000
8 -16.0843 2.00000
9 -15.8254 2.00000
10 -13.6205 2.00000
11 -12.9171 2.00000
12 -12.2466 2.00000
13 -11.5359 2.00000
14 -11.4694 2.00000
15 -11.1077 2.00000
16 -10.7145 2.00000
17 -10.0704 2.00000
18 -9.8848 2.00000
19 -9.7454 2.00000
20 -9.6680 2.00000
21 -8.7913 2.00000
22 -8.3721 2.00000
23 -8.1165 2.00000
24 -8.0286 2.00000
25 -7.7233 2.00000
26 -7.4864 2.00000
27 -7.2179 2.00000
28 -6.9985 2.00000
29 -6.9175 2.00000
30 -6.6701 2.00000
31 -6.5812 2.00000
32 -6.4155 2.00000
33 -6.0492 2.00000
34 -5.8360 2.00000
35 -3.0247 0.94964
36 -0.2922 -0.00000
37 0.4370 -0.00000
38 0.8233 -0.00000
39 1.0809 -0.00000
40 1.2389 -0.00000
41 1.6660 -0.00000
42 1.7143 -0.00000
43 1.7986 -0.00000
44 1.9732 -0.00000
45 2.0276 -0.00000
46 2.2937 0.00000
47 2.4232 0.00000
48 2.6668 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1276 2.00000
2 -24.6520 2.00000
3 -24.2054 2.00000
4 -23.9603 2.00000
5 -23.8924 2.00000
6 -23.7369 2.00000
7 -23.3747 2.00000
8 -16.0844 2.00000
9 -15.8255 2.00000
10 -13.6203 2.00000
11 -12.9178 2.00000
12 -12.2464 2.00000
13 -11.5361 2.00000
14 -11.4694 2.00000
15 -11.1073 2.00000
16 -10.7147 2.00000
17 -10.0703 2.00000
18 -9.8760 2.00000
19 -9.7539 2.00000
20 -9.6676 2.00000
21 -8.7928 2.00000
22 -8.3687 2.00000
23 -8.1159 2.00000
24 -8.0319 2.00000
25 -7.7241 2.00000
26 -7.4857 2.00000
27 -7.2157 2.00000
28 -6.9987 2.00000
29 -6.9231 2.00000
30 -6.6677 2.00000
31 -6.5786 2.00000
32 -6.4193 2.00000
33 -6.0485 2.00000
34 -5.8331 2.00000
35 -3.0376 1.05920
36 -0.1826 -0.00000
37 0.2445 -0.00000
38 0.9624 -0.00000
39 1.1196 -0.00000
40 1.3520 -0.00000
41 1.4708 -0.00000
42 1.7552 -0.00000
43 1.7863 -0.00000
44 1.8597 -0.00000
45 2.0748 -0.00000
46 2.3082 0.00000
47 2.4609 0.00000
48 2.6523 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1276 2.00000
2 -24.6520 2.00000
3 -24.2055 2.00000
4 -23.9603 2.00000
5 -23.8925 2.00000
6 -23.7369 2.00000
7 -23.3745 2.00000
8 -16.0843 2.00000
9 -15.8255 2.00000
10 -13.6206 2.00000
11 -12.9171 2.00000
12 -12.2463 2.00000
13 -11.5364 2.00000
14 -11.4695 2.00000
15 -11.1072 2.00000
16 -10.7146 2.00000
17 -10.0704 2.00000
18 -9.8758 2.00000
19 -9.7538 2.00000
20 -9.6679 2.00000
21 -8.7918 2.00000
22 -8.3718 2.00000
23 -8.1159 2.00000
24 -8.0295 2.00000
25 -7.7238 2.00000
26 -7.4842 2.00000
27 -7.2188 2.00000
28 -6.9985 2.00000
29 -6.9221 2.00000
30 -6.6691 2.00000
31 -6.5777 2.00000
32 -6.4190 2.00000
33 -6.0490 2.00000
34 -5.8313 2.00000
35 -3.0366 1.05013
36 -0.1835 -0.00000
37 0.2697 -0.00000
38 0.9589 -0.00000
39 1.0982 -0.00000
40 1.2456 -0.00000
41 1.4424 -0.00000
42 1.7449 -0.00000
43 1.7944 -0.00000
44 1.9875 -0.00000
45 2.0794 -0.00000
46 2.3432 0.00000
47 2.4772 0.00000
48 2.6681 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1275 2.00000
2 -24.6519 2.00000
3 -24.2054 2.00000
4 -23.9604 2.00000
5 -23.8925 2.00000
6 -23.7369 2.00000
7 -23.3745 2.00000
8 -16.0843 2.00000
9 -15.8254 2.00000
10 -13.6201 2.00000
11 -12.9177 2.00000
12 -12.2465 2.00000
13 -11.5357 2.00000
14 -11.4693 2.00000
15 -11.1077 2.00000
16 -10.7144 2.00000
17 -10.0703 2.00000
18 -9.8845 2.00000
19 -9.7454 2.00000
20 -9.6676 2.00000
21 -8.7923 2.00000
22 -8.3690 2.00000
23 -8.1165 2.00000
24 -8.0310 2.00000
25 -7.7238 2.00000
26 -7.4879 2.00000
27 -7.2145 2.00000
28 -6.9986 2.00000
29 -6.9186 2.00000
30 -6.6689 2.00000
31 -6.5825 2.00000
32 -6.4157 2.00000
33 -6.0490 2.00000
34 -5.8374 2.00000
35 -3.0248 0.95038
36 -0.1003 -0.00000
37 0.3380 -0.00000
38 0.5393 -0.00000
39 0.9878 -0.00000
40 1.3135 -0.00000
41 1.5381 -0.00000
42 1.7109 -0.00000
43 1.9206 -0.00000
44 1.9773 -0.00000
45 2.1643 -0.00000
46 2.3422 0.00000
47 2.5061 0.00000
48 2.6545 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1274 2.00000
2 -24.6520 2.00000
3 -24.2054 2.00000
4 -23.9603 2.00000
5 -23.8926 2.00000
6 -23.7370 2.00000
7 -23.3746 2.00000
8 -16.0843 2.00000
9 -15.8254 2.00000
10 -13.6203 2.00000
11 -12.9176 2.00000
12 -12.2464 2.00000
13 -11.5362 2.00000
14 -11.4695 2.00000
15 -11.1073 2.00000
16 -10.7145 2.00000
17 -10.0704 2.00000
18 -9.8759 2.00000
19 -9.7537 2.00000
20 -9.6675 2.00000
21 -8.7927 2.00000
22 -8.3685 2.00000
23 -8.1158 2.00000
24 -8.0318 2.00000
25 -7.7242 2.00000
26 -7.4857 2.00000
27 -7.2154 2.00000
28 -6.9987 2.00000
29 -6.9230 2.00000
30 -6.6680 2.00000
31 -6.5786 2.00000
32 -6.4192 2.00000
33 -6.0485 2.00000
34 -5.8331 2.00000
35 -3.0366 1.05038
36 -0.0754 -0.00000
37 0.3955 -0.00000
38 0.6804 -0.00000
39 0.7988 -0.00000
40 1.2621 -0.00000
41 1.4281 -0.00000
42 1.6876 -0.00000
43 2.0258 -0.00000
44 2.1079 -0.00000
45 2.1596 -0.00000
46 2.2317 -0.00000
47 2.4866 0.00000
48 2.6584 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1274 2.00000
2 -24.6520 2.00000
3 -24.2054 2.00000
4 -23.9604 2.00000
5 -23.8926 2.00000
6 -23.7369 2.00000
7 -23.3746 2.00000
8 -16.0844 2.00000
9 -15.8254 2.00000
10 -13.6204 2.00000
11 -12.9170 2.00000
12 -12.2465 2.00000
13 -11.5360 2.00000
14 -11.4696 2.00000
15 -11.1076 2.00000
16 -10.7144 2.00000
17 -10.0704 2.00000
18 -9.8847 2.00000
19 -9.7454 2.00000
20 -9.6679 2.00000
21 -8.7912 2.00000
22 -8.3720 2.00000
23 -8.1164 2.00000
24 -8.0287 2.00000
25 -7.7237 2.00000
26 -7.4864 2.00000
27 -7.2178 2.00000
28 -6.9983 2.00000
29 -6.9173 2.00000
30 -6.6702 2.00000
31 -6.5814 2.00000
32 -6.4156 2.00000
33 -6.0493 2.00000
34 -5.8361 2.00000
35 -3.0240 0.94361
36 -0.1463 -0.00000
37 0.3942 -0.00000
38 0.7018 -0.00000
39 0.8892 -0.00000
40 1.1540 -0.00000
41 1.5462 -0.00000
42 1.6588 -0.00000
43 1.9184 -0.00000
44 2.0210 -0.00000
45 2.1646 -0.00000
46 2.3556 0.00000
47 2.3958 0.00000
48 2.6630 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1270 2.00000
2 -24.6515 2.00000
3 -24.2050 2.00000
4 -23.9600 2.00000
5 -23.8922 2.00000
6 -23.7365 2.00000
7 -23.3741 2.00000
8 -16.0843 2.00000
9 -15.8252 2.00000
10 -13.6198 2.00000
11 -12.9173 2.00000
12 -12.2458 2.00000
13 -11.5353 2.00000
14 -11.4691 2.00000
15 -11.1073 2.00000
16 -10.7137 2.00000
17 -10.0702 2.00000
18 -9.8841 2.00000
19 -9.7450 2.00000
20 -9.6671 2.00000
21 -8.7917 2.00000
22 -8.3682 2.00000
23 -8.1158 2.00000
24 -8.0304 2.00000
25 -7.7235 2.00000
26 -7.4875 2.00000
27 -7.2138 2.00000
28 -6.9977 2.00000
29 -6.9177 2.00000
30 -6.6685 2.00000
31 -6.5815 2.00000
32 -6.4151 2.00000
33 -6.0481 2.00000
34 -5.8365 2.00000
35 -3.0238 0.94207
36 0.0037 -0.00000
37 0.4773 -0.00000
38 0.6256 -0.00000
39 0.9056 -0.00000
40 0.9901 -0.00000
41 1.1529 -0.00000
42 1.3551 -0.00000
43 1.6072 -0.00000
44 2.2195 -0.00000
45 2.4245 0.00000
46 2.6409 0.00000
47 2.7693 0.00000
48 2.8788 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
13.711 -16.802 -0.041 0.008 0.051 0.052 -0.010 -0.064
-16.802 20.620 0.052 -0.010 -0.065 -0.066 0.013 0.082
-0.041 0.052 -10.360 -0.045 -0.046 12.812 0.060 0.062
0.008 -0.010 -0.045 -10.290 -0.037 0.060 12.718 0.049
0.051 -0.065 -0.046 -0.037 -10.336 0.062 0.049 12.780
0.052 -0.066 12.812 0.060 0.062 -15.768 -0.081 -0.083
-0.010 0.013 0.060 12.718 0.049 -0.081 -15.641 -0.066
-0.064 0.082 0.062 0.049 12.780 -0.083 -0.066 -15.724
total augmentation occupancy for first ion, spin component: 1
2.987 0.560 0.141 -0.025 -0.182 0.058 -0.010 -0.074
0.560 0.137 0.133 -0.025 -0.167 0.027 -0.004 -0.035
0.141 0.133 2.392 0.074 0.076 0.370 0.060 0.062
-0.025 -0.025 0.074 2.269 0.069 0.060 0.274 0.051
-0.182 -0.167 0.076 0.069 2.339 0.062 0.051 0.335
0.058 0.027 0.370 0.060 0.062 0.064 0.017 0.017
-0.010 -0.004 0.060 0.274 0.051 0.017 0.038 0.014
-0.074 -0.035 0.062 0.051 0.335 0.017 0.014 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130942
Edisp (eV): -0.46659
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 947.29469 951.29061 -96.49120 559.13054 339.61747 523.24478
Hartree 1958.53991 1945.61789 1108.23456 444.90386 240.49282 421.50787
E(xc) -301.55973 -301.70840 -302.50832 0.09687 0.40093 0.12296
Local -3721.55153 -3720.80478 -1866.41336 -1001.81095 -564.02436 -943.58708
n-local -145.32320 -145.49046 -146.81228 2.36442 1.37543 2.34067
augment 36.81438 37.55097 39.48194 -0.25682 -1.06872 -0.22879
Kinetic 1202.50328 1210.11910 1241.45590 -5.86838 -17.67116 -3.89286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16790 -0.00469 -0.04533 -0.10965 -0.00416 -0.12716
-------------------------------------------------------------------------------------
Total -6.41978 -6.39944 -6.06776 -1.55011 -0.88175 -0.61961
in kB -10.28563 -10.25304 -9.72163 -2.48356 -1.41272 -0.99272
external pressure = -10.09 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.175E+03 -.398E+02 0.216E+03 -.192E+03 0.430E+02 -.208E+02 0.169E+02 -.331E+01 -.337E-02 0.293E-02 -.195E-02
0.113E+03 -.282E+03 0.597E+02 -.119E+03 0.319E+03 -.499E+02 0.638E+01 -.371E+02 -.996E+01 -.165E-02 0.651E-02 0.351E-02
-.151E+02 -.938E+01 -.312E+03 0.464E+02 -.967E+00 0.333E+03 -.317E+02 0.104E+02 -.212E+02 0.424E-02 -.251E-02 -.269E-02
-.228E+03 0.503E+02 0.586E+02 0.250E+03 -.709E+02 -.724E+02 -.216E+02 0.207E+02 0.138E+02 -.438E-02 -.313E-02 0.976E-03
0.215E+03 0.663E+02 -.203E+03 -.228E+03 -.326E+02 0.214E+03 0.127E+02 -.339E+02 -.109E+02 0.224E-02 0.201E-03 0.171E-02
0.643E+00 -.996E+02 0.191E+03 0.203E+02 0.122E+03 -.198E+03 -.212E+02 -.229E+02 0.620E+01 -.314E-02 -.783E-02 0.718E-02
0.543E+00 0.265E+03 0.118E+03 -.333E+02 -.280E+03 -.120E+03 0.329E+02 0.146E+02 0.216E+01 0.383E-02 -.762E-02 0.889E-02
-.609E+01 0.871E+02 0.174E+01 0.393E+01 -.873E+02 -.250E+01 0.207E+01 0.115E+00 0.771E+00 -.175E-02 -.416E-02 0.304E-02
-.423E+02 -.359E+01 -.371E+02 0.391E+02 0.749E+01 0.372E+02 0.332E+01 -.359E+01 -.422E-01 -.147E-02 -.199E-02 0.113E-02
-.102E+03 -.182E+03 -.454E+02 0.104E+03 0.189E+03 0.474E+02 -.170E+01 -.691E+01 -.206E+01 0.309E-03 0.458E-02 0.207E-02
0.175E+03 -.822E+01 0.148E+03 -.181E+03 0.777E+01 -.151E+03 0.668E+01 0.529E+00 0.314E+01 0.319E-02 -.130E-02 0.402E-02
0.151E+02 -.669E+02 0.244E+02 -.186E+02 0.703E+02 -.271E+02 0.348E+01 -.352E+01 0.269E+01 0.832E-04 0.873E-03 0.641E-03
-.681E+02 -.356E+02 0.107E+02 0.735E+02 0.367E+02 -.123E+02 -.542E+01 -.114E+01 0.154E+01 0.557E-03 0.823E-03 0.369E-03
-.158E+02 -.346E+02 -.713E+02 0.152E+02 0.351E+02 0.768E+02 0.489E+00 -.594E+00 -.560E+01 0.528E-04 0.890E-03 0.147E-04
0.253E+02 0.486E+02 0.606E+02 -.253E+02 -.529E+02 -.637E+02 0.623E-01 0.449E+01 0.330E+01 0.659E-03 -.115E-02 0.428E-03
0.727E+02 -.147E-01 -.148E+02 -.768E+02 -.232E+00 0.184E+02 0.424E+01 0.254E+00 -.372E+01 0.592E-03 -.446E-03 0.132E-02
0.287E+02 -.529E+02 0.552E+02 -.294E+02 0.576E+02 -.585E+02 0.651E+00 -.469E+01 0.323E+01 0.273E-03 0.363E-03 0.311E-03
0.358E+02 -.109E+02 0.746E+02 -.390E+02 0.755E+01 -.802E+02 0.306E+01 0.367E+01 0.576E+01 -.973E-03 -.337E-03 0.340E-03
-.382E+02 0.105E+02 0.468E+01 0.381E+02 -.108E+02 -.472E+01 0.293E-01 0.412E-01 0.267E-02 0.846E-03 0.686E-03 0.606E-03
0.516E+02 0.948E+02 -.487E+02 -.543E+02 -.102E+03 0.511E+02 0.275E+01 0.743E+01 -.246E+01 0.362E-03 -.608E-03 0.775E-04
-.840E+02 0.606E+02 0.445E+02 0.913E+02 -.639E+02 -.472E+02 -.719E+01 0.345E+01 0.273E+01 -.125E-02 -.169E-03 0.908E-03
0.855E+02 -.387E+02 -.629E+02 -.927E+02 0.413E+02 0.655E+02 0.727E+01 -.281E+01 -.259E+01 -.144E-02 0.421E-03 -.701E-04
-----------------------------------------------------------------------------------------------
0.235E+02 0.345E+02 0.166E+02 0.142E-13 -.171E-12 -.568E-13 -.235E+02 -.345E+02 -.166E+02 -.218E-02 -.130E-01 0.328E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.62766 4.26827 5.17630 0.142297 0.007095 -0.075264
4.86907 6.79928 4.88160 -0.040427 -0.203785 -0.139908
5.67104 5.94662 7.34266 -0.328311 0.099066 0.054216
7.45734 6.33631 5.49947 -0.052275 0.054682 -0.035119
3.04102 3.50711 5.61292 0.007783 -0.067203 0.075393
3.76946 4.77638 3.41005 -0.208410 -0.027016 -0.164728
4.41254 2.18462 3.79456 0.116400 -0.111515 0.195011
4.25336 3.64613 4.51540 -0.106510 -0.106896 0.004296
5.88404 5.81258 5.71834 0.135767 0.313943 0.003526
7.70117 7.72141 5.89972 0.039470 -0.216850 -0.100185
2.49067 4.63874 2.73618 0.175011 0.080919 0.073904
7.01315 8.40500 5.37379 -0.040860 -0.109700 0.036949
8.73498 7.94140 5.60419 0.052977 0.007012 -0.012697
7.60058 7.83625 6.99148 -0.066465 -0.067372 -0.058251
2.48679 3.74269 2.08634 0.046671 0.103181 0.139157
1.66462 4.58283 3.46949 0.122224 -0.003224 -0.055312
2.37148 5.53676 2.11755 -0.076488 0.008814 -0.055951
4.47846 6.28309 4.12284 -0.151545 0.371061 0.220652
9.20639 5.85152 5.26346 -0.063063 -0.193714 -0.039168
2.73926 2.62514 5.88574 0.118425 0.096298 -0.063032
5.25149 1.81366 3.48892 0.095699 0.116792 0.003245
4.79985 6.27864 7.62302 0.081630 -0.151589 -0.006734
-----------------------------------------------------------------------------------
total drift: 0.007311 0.005937 0.008711
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.3631566393 eV
energy without entropy= -122.3069081093 energy(sigma->0) = -122.34440713
d Force = 0.2265762E-01[ 0.132E-01, 0.321E-01] d Energy = 0.2260609E-01 0.515E-04
d Force = 0.5279941E+00[ 0.580E+00, 0.476E+00] d Ewald = 0.5279515E+00 0.426E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.022606 1 .order -0.022658 -0.032123 -0.013192
(g-gl).g = 0.903E-01 g.g = 0.825E-01 gl.gl = 0.137E+00
g(Force) = 0.825E-01 g(Stress)= 0.000E+00 ortho =-0.501E-02
gamma = 0.65728
trial = 0.40545
opt step = 0.68798 (harmonic = 0.68798) maximal distance =0.01766007
next E = -122.367804 (d E = -0.02725)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7931819E-03 (-0.1851532E+00)
number of electron 69.0000039 magnetization
augmentation part 4.6167409 magnetization
free energy = -0.121897359497E+03 energy without entropy= -0.121841114017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3243430E-02 (-0.4153921E-02)
number of electron 69.0000039 magnetization
augmentation part 4.6187842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
0.8487
free energy = -0.121900602926E+03 energy without entropy= -0.121844355618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2760845E-03 (-0.1146110E-03)
number of electron 69.0000039 magnetization
augmentation part 4.6182594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
1.1737 1.3305
free energy = -0.121900326842E+03 energy without entropy= -0.121844080414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.5035455E-04 (-0.6453463E-04)
number of electron 69.0000039 magnetization
augmentation part 4.6173878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
2.0491 0.9066 0.9066
free energy = -0.121900276487E+03 energy without entropy= -0.121844030903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1651267E-04 (-0.1395601E-04)
number of electron 69.0000039 magnetization
augmentation part 4.6177018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
2.3505 1.0236 1.0236 0.8638
free energy = -0.121900293000E+03 energy without entropy= -0.121844047217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.8156795E-05 (-0.4902544E-05)
number of electron 69.0000039 magnetization
augmentation part 4.6177018 magnetization
free energy = -0.121900301157E+03 energy without entropy= -0.121844055236E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8807 2 -79.1999 3 -79.5936 4 -79.8197 5 -79.7758
6 -79.8592 7 -80.0090 8 -93.7828 9 -93.5585 10 -58.6113
11 -58.7528 12 -40.9295 13 -40.8583 14 -40.8563 15 -40.9676
16 -40.8388 17 -41.0867 18 -42.9394 19 -39.2383 20 -44.0804
21 -44.3724 22 -43.7763
E-fermi : -3.0322 XC(G=0): -2.7200 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1303 2.00000
2 -24.6396 2.00000
3 -24.2173 2.00000
4 -23.9901 2.00000
5 -23.8668 2.00000
6 -23.7016 2.00000
7 -23.3573 2.00000
8 -16.0631 2.00000
9 -15.8270 2.00000
10 -13.6199 2.00000
11 -12.8901 2.00000
12 -12.2626 2.00000
13 -11.5138 2.00000
14 -11.4576 2.00000
15 -11.0988 2.00000
16 -10.6996 2.00000
17 -10.0706 2.00000
18 -9.8485 2.00000
19 -9.7293 2.00000
20 -9.6553 2.00000
21 -8.7831 2.00000
22 -8.3686 2.00000
23 -8.1317 2.00000
24 -8.0492 2.00000
25 -7.7205 2.00000
26 -7.4947 2.00000
27 -7.2353 2.00000
28 -6.9929 2.00000
29 -6.9330 2.00000
30 -6.6589 2.00000
31 -6.5735 2.00000
32 -6.4126 2.00000
33 -6.0324 2.00000
34 -5.8379 2.00000
35 -3.0387 1.05501
36 -0.3507 -0.00000
37 0.6787 -0.00000
38 0.8982 -0.00000
39 0.9512 -0.00000
40 1.1892 -0.00000
41 1.4513 -0.00000
42 1.7332 -0.00000
43 1.9883 -0.00000
44 2.0960 -0.00000
45 2.2748 -0.00000
46 2.3502 0.00000
47 2.4115 0.00000
48 2.5016 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1307 2.00000
2 -24.6400 2.00000
3 -24.2177 2.00000
4 -23.9907 2.00000
5 -23.8673 2.00000
6 -23.7021 2.00000
7 -23.3579 2.00000
8 -16.0634 2.00000
9 -15.8271 2.00000
10 -13.6202 2.00000
11 -12.8906 2.00000
12 -12.2636 2.00000
13 -11.5140 2.00000
14 -11.4583 2.00000
15 -11.0996 2.00000
16 -10.7000 2.00000
17 -10.0710 2.00000
18 -9.8584 2.00000
19 -9.7209 2.00000
20 -9.6560 2.00000
21 -8.7833 2.00000
22 -8.3697 2.00000
23 -8.1331 2.00000
24 -8.0490 2.00000
25 -7.7213 2.00000
26 -7.4979 2.00000
27 -7.2352 2.00000
28 -6.9936 2.00000
29 -6.9298 2.00000
30 -6.6609 2.00000
31 -6.5782 2.00000
32 -6.4105 2.00000
33 -6.0329 2.00000
34 -5.8440 2.00000
35 -3.0262 0.94919
36 -0.2960 -0.00000
37 0.4371 -0.00000
38 0.8071 -0.00000
39 1.0882 -0.00000
40 1.2354 -0.00000
41 1.6637 -0.00000
42 1.7137 -0.00000
43 1.8053 -0.00000
44 1.9765 -0.00000
45 2.0267 -0.00000
46 2.2907 -0.00000
47 2.4287 0.00000
48 2.6661 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1309 2.00000
2 -24.6400 2.00000
3 -24.2177 2.00000
4 -23.9906 2.00000
5 -23.8672 2.00000
6 -23.7021 2.00000
7 -23.3579 2.00000
8 -16.0634 2.00000
9 -15.8272 2.00000
10 -13.6200 2.00000
11 -12.8913 2.00000
12 -12.2633 2.00000
13 -11.5142 2.00000
14 -11.4582 2.00000
15 -11.0994 2.00000
16 -10.7001 2.00000
17 -10.0710 2.00000
18 -9.8488 2.00000
19 -9.7300 2.00000
20 -9.6556 2.00000
21 -8.7849 2.00000
22 -8.3660 2.00000
23 -8.1327 2.00000
24 -8.0521 2.00000
25 -7.7221 2.00000
26 -7.4975 2.00000
27 -7.2328 2.00000
28 -6.9938 2.00000
29 -6.9348 2.00000
30 -6.6589 2.00000
31 -6.5759 2.00000
32 -6.4140 2.00000
33 -6.0328 2.00000
34 -5.8406 2.00000
35 -3.0393 1.05963
36 -0.1848 -0.00000
37 0.2347 -0.00000
38 0.9628 -0.00000
39 1.1282 -0.00000
40 1.3474 -0.00000
41 1.4671 -0.00000
42 1.7545 -0.00000
43 1.7896 -0.00000
44 1.8567 -0.00000
45 2.0762 -0.00000
46 2.3090 0.00000
47 2.4607 0.00000
48 2.6488 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1309 2.00000
2 -24.6400 2.00000
3 -24.2178 2.00000
4 -23.9906 2.00000
5 -23.8673 2.00000
6 -23.7021 2.00000
7 -23.3577 2.00000
8 -16.0633 2.00000
9 -15.8272 2.00000
10 -13.6203 2.00000
11 -12.8906 2.00000
12 -12.2633 2.00000
13 -11.5145 2.00000
14 -11.4584 2.00000
15 -11.0993 2.00000
16 -10.7001 2.00000
17 -10.0711 2.00000
18 -9.8487 2.00000
19 -9.7299 2.00000
20 -9.6560 2.00000
21 -8.7838 2.00000
22 -8.3693 2.00000
23 -8.1325 2.00000
24 -8.0500 2.00000
25 -7.7218 2.00000
26 -7.4957 2.00000
27 -7.2359 2.00000
28 -6.9937 2.00000
29 -6.9341 2.00000
30 -6.6603 2.00000
31 -6.5748 2.00000
32 -6.4136 2.00000
33 -6.0337 2.00000
34 -5.8385 2.00000
35 -3.0382 1.05052
36 -0.1865 -0.00000
37 0.2646 -0.00000
38 0.9541 -0.00000
39 1.0965 -0.00000
40 1.2373 -0.00000
41 1.4501 -0.00000
42 1.7454 -0.00000
43 1.7974 -0.00000
44 1.9896 -0.00000
45 2.0848 -0.00000
46 2.3406 0.00000
47 2.4880 0.00000
48 2.6639 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1308 2.00000
2 -24.6399 2.00000
3 -24.2177 2.00000
4 -23.9907 2.00000
5 -23.8673 2.00000
6 -23.7021 2.00000
7 -23.3577 2.00000
8 -16.0634 2.00000
9 -15.8271 2.00000
10 -13.6198 2.00000
11 -12.8912 2.00000
12 -12.2634 2.00000
13 -11.5137 2.00000
14 -11.4582 2.00000
15 -11.0996 2.00000
16 -10.6999 2.00000
17 -10.0710 2.00000
18 -9.8581 2.00000
19 -9.7210 2.00000
20 -9.6556 2.00000
21 -8.7844 2.00000
22 -8.3663 2.00000
23 -8.1333 2.00000
24 -8.0512 2.00000
25 -7.7219 2.00000
26 -7.4997 2.00000
27 -7.2318 2.00000
28 -6.9936 2.00000
29 -6.9306 2.00000
30 -6.6598 2.00000
31 -6.5797 2.00000
32 -6.4107 2.00000
33 -6.0325 2.00000
34 -5.8456 2.00000
35 -3.0263 0.94995
36 -0.1032 -0.00000
37 0.3282 -0.00000
38 0.5370 -0.00000
39 0.9964 -0.00000
40 1.3119 -0.00000
41 1.5293 -0.00000
42 1.7115 -0.00000
43 1.9244 -0.00000
44 1.9804 -0.00000
45 2.1626 -0.00000
46 2.3412 0.00000
47 2.5125 0.00000
48 2.6707 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1307 2.00000
2 -24.6399 2.00000
3 -24.2177 2.00000
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7 -23.3578 2.00000
8 -16.0633 2.00000
9 -15.8271 2.00000
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16 -10.6999 2.00000
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18 -9.8488 2.00000
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21 -8.7848 2.00000
22 -8.3659 2.00000
23 -8.1326 2.00000
24 -8.0520 2.00000
25 -7.7223 2.00000
26 -7.4975 2.00000
27 -7.2326 2.00000
28 -6.9938 2.00000
29 -6.9348 2.00000
30 -6.6592 2.00000
31 -6.5760 2.00000
32 -6.4138 2.00000
33 -6.0329 2.00000
34 -5.8406 2.00000
35 -3.0382 1.05078
36 -0.0774 -0.00000
37 0.3824 -0.00000
38 0.6780 -0.00000
39 0.8033 -0.00000
40 1.2582 -0.00000
41 1.4337 -0.00000
42 1.6952 -0.00000
43 2.0265 -0.00000
44 2.1072 -0.00000
45 2.1599 -0.00000
46 2.2311 -0.00000
47 2.4876 0.00000
48 2.6601 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1307 2.00000
2 -24.6399 2.00000
3 -24.2177 2.00000
4 -23.9907 2.00000
5 -23.8674 2.00000
6 -23.7021 2.00000
7 -23.3578 2.00000
8 -16.0634 2.00000
9 -15.8271 2.00000
10 -13.6200 2.00000
11 -12.8905 2.00000
12 -12.2635 2.00000
13 -11.5141 2.00000
14 -11.4585 2.00000
15 -11.0996 2.00000
16 -10.6998 2.00000
17 -10.0711 2.00000
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19 -9.7209 2.00000
20 -9.6559 2.00000
21 -8.7832 2.00000
22 -8.3696 2.00000
23 -8.1330 2.00000
24 -8.0491 2.00000
25 -7.7217 2.00000
26 -7.4978 2.00000
27 -7.2351 2.00000
28 -6.9933 2.00000
29 -6.9295 2.00000
30 -6.6610 2.00000
31 -6.5784 2.00000
32 -6.4106 2.00000
33 -6.0330 2.00000
34 -5.8440 2.00000
35 -3.0255 0.94321
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37 0.3867 -0.00000
38 0.6983 -0.00000
39 0.8918 -0.00000
40 1.1478 -0.00000
41 1.5541 -0.00000
42 1.6574 -0.00000
43 1.9131 -0.00000
44 2.0246 -0.00000
45 2.1677 -0.00000
46 2.3556 0.00000
47 2.3931 0.00000
48 2.6564 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1303 2.00000
2 -24.6395 2.00000
3 -24.2173 2.00000
4 -23.9903 2.00000
5 -23.8670 2.00000
6 -23.7017 2.00000
7 -23.3573 2.00000
8 -16.0633 2.00000
9 -15.8269 2.00000
10 -13.6195 2.00000
11 -12.8908 2.00000
12 -12.2628 2.00000
13 -11.5133 2.00000
14 -11.4581 2.00000
15 -11.0992 2.00000
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18 -9.8577 2.00000
19 -9.7206 2.00000
20 -9.6550 2.00000
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22 -8.3655 2.00000
23 -8.1326 2.00000
24 -8.0506 2.00000
25 -7.7216 2.00000
26 -7.4993 2.00000
27 -7.2311 2.00000
28 -6.9927 2.00000
29 -6.9297 2.00000
30 -6.6593 2.00000
31 -6.5788 2.00000
32 -6.4101 2.00000
33 -6.0316 2.00000
34 -5.8446 2.00000
35 -3.0253 0.94170
36 0.0015 -0.00000
37 0.4635 -0.00000
38 0.6213 -0.00000
39 0.9095 -0.00000
40 0.9854 -0.00000
41 1.1622 -0.00000
42 1.3540 -0.00000
43 1.6123 -0.00000
44 2.2258 -0.00000
45 2.4363 0.00000
46 2.6367 0.00000
47 2.7466 0.00000
48 2.8736 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
13.708 -16.798 -0.041 0.007 0.051 0.051 -0.009 -0.065
-16.798 20.615 0.052 -0.009 -0.065 -0.065 0.011 0.082
-0.041 0.052 -10.356 -0.045 -0.047 12.807 0.061 0.062
0.007 -0.009 -0.045 -10.285 -0.036 0.061 12.712 0.048
0.051 -0.065 -0.047 -0.036 -10.332 0.062 0.048 12.775
0.051 -0.065 12.807 0.061 0.062 -15.761 -0.081 -0.084
-0.009 0.011 0.061 12.712 0.048 -0.081 -15.632 -0.065
-0.065 0.082 0.062 0.048 12.775 -0.084 -0.065 -15.716
total augmentation occupancy for first ion, spin component: 1
2.988 0.561 0.140 -0.021 -0.182 0.057 -0.009 -0.074
0.561 0.138 0.131 -0.021 -0.168 0.027 -0.004 -0.035
0.140 0.131 2.393 0.074 0.077 0.370 0.060 0.063
-0.021 -0.021 0.074 2.269 0.069 0.060 0.273 0.050
-0.182 -0.168 0.077 0.069 2.339 0.063 0.050 0.334
0.057 0.027 0.370 0.060 0.063 0.064 0.017 0.017
-0.009 -0.004 0.060 0.273 0.050 0.017 0.037 0.014
-0.074 -0.035 0.063 0.050 0.334 0.017 0.014 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130945
Edisp (eV): -0.46759
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 950.81539 951.29082 -100.44131 557.25837 338.50183 522.01635
Hartree 1960.13402 1946.26420 1105.81607 443.46175 239.90597 420.94229
E(xc) -301.50727 -301.66194 -302.46003 0.09349 0.39698 0.12654
Local -3726.53747 -3721.62601 -1860.33335 -998.34713 -562.50602 -941.72977
n-local -145.02235 -145.32291 -146.69618 2.34025 1.42889 2.22595
augment 36.77419 37.53357 39.47250 -0.25603 -1.06969 -0.22669
Kinetic 1201.90265 1209.90768 1241.42924 -5.75658 -17.68078 -3.82947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16743 -0.00559 -0.04565 -0.10857 -0.00503 -0.12740
-------------------------------------------------------------------------------------
Total -6.57794 -6.58987 -6.22838 -1.31446 -1.02786 -0.60219
in kB -10.53903 -10.55813 -9.97897 -2.10599 -1.64682 -0.96482
external pressure = -10.36 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.194E+03 0.174E+03 -.381E+02 0.215E+03 -.191E+03 0.410E+02 -.209E+02 0.166E+02 -.289E+01 0.401E-02 0.125E-01 -.982E-02
0.113E+03 -.282E+03 0.599E+02 -.119E+03 0.319E+03 -.503E+02 0.604E+01 -.371E+02 -.976E+01 0.349E-03 0.136E-01 0.157E-02
-.148E+02 -.918E+01 -.312E+03 0.457E+02 -.923E+00 0.334E+03 -.316E+02 0.103E+02 -.214E+02 0.983E-02 -.327E-02 -.330E-02
-.229E+03 0.497E+02 0.587E+02 0.251E+03 -.700E+02 -.725E+02 -.218E+02 0.206E+02 0.138E+02 -.870E-02 -.131E-01 -.282E-02
0.215E+03 0.656E+02 -.203E+03 -.228E+03 -.316E+02 0.215E+03 0.130E+02 -.341E+02 -.111E+02 0.153E-02 0.384E-02 0.113E-02
0.436E+00 -.987E+02 0.191E+03 0.208E+02 0.121E+03 -.197E+03 -.215E+02 -.226E+02 0.602E+01 -.224E-02 -.936E-02 0.793E-02
0.508E+00 0.266E+03 0.116E+03 -.333E+02 -.281E+03 -.118E+03 0.328E+02 0.149E+02 0.190E+01 0.688E-02 -.116E-01 0.118E-01
-.623E+01 0.877E+02 0.110E+01 0.404E+01 -.879E+02 -.187E+01 0.217E+01 0.152E+00 0.698E+00 -.482E-03 -.340E-02 0.254E-02
-.405E+02 -.465E+01 -.377E+02 0.376E+02 0.840E+01 0.377E+02 0.300E+01 -.347E+01 0.278E-01 -.401E-03 -.353E-02 -.907E-03
-.102E+03 -.182E+03 -.456E+02 0.104E+03 0.188E+03 0.475E+02 -.170E+01 -.692E+01 -.207E+01 -.761E-03 0.429E-02 0.190E-02
0.175E+03 -.894E+01 0.148E+03 -.182E+03 0.846E+01 -.151E+03 0.661E+01 0.373E+00 0.317E+01 0.495E-02 -.436E-03 0.470E-02
0.150E+02 -.668E+02 0.243E+02 -.185E+02 0.702E+02 -.270E+02 0.349E+01 -.351E+01 0.269E+01 -.517E-03 0.109E-02 0.377E-03
-.681E+02 -.353E+02 0.109E+02 0.735E+02 0.364E+02 -.124E+02 -.540E+01 -.108E+01 0.155E+01 0.113E-02 0.865E-03 0.154E-03
-.157E+02 -.346E+02 -.712E+02 0.152E+02 0.351E+02 0.767E+02 0.499E+00 -.599E+00 -.560E+01 -.179E-03 0.931E-03 0.566E-03
0.254E+02 0.486E+02 0.603E+02 -.254E+02 -.529E+02 -.634E+02 0.817E-01 0.446E+01 0.324E+01 0.888E-03 -.132E-02 0.354E-03
0.726E+02 0.265E+00 -.146E+02 -.766E+02 -.506E+00 0.181E+02 0.422E+01 0.291E+00 -.368E+01 0.593E-03 -.358E-03 0.163E-02
0.287E+02 -.529E+02 0.552E+02 -.294E+02 0.576E+02 -.585E+02 0.660E+00 -.469E+01 0.325E+01 0.481E-03 0.632E-03 0.321E-03
0.367E+02 -.109E+02 0.740E+02 -.399E+02 0.759E+01 -.795E+02 0.310E+01 0.366E+01 0.569E+01 -.765E-03 -.916E-04 0.341E-03
-.383E+02 0.106E+02 0.466E+01 0.382E+02 -.108E+02 -.470E+01 0.299E-01 0.420E-01 0.285E-02 0.737E-03 0.578E-03 0.592E-03
0.513E+02 0.951E+02 -.484E+02 -.539E+02 -.102E+03 0.508E+02 0.271E+01 0.746E+01 -.243E+01 0.195E-03 -.852E-03 0.177E-03
-.843E+02 0.602E+02 0.451E+02 0.917E+02 -.635E+02 -.480E+02 -.725E+01 0.342E+01 0.280E+01 -.163E-02 -.168E-03 0.128E-02
0.849E+02 -.380E+02 -.623E+02 -.916E+02 0.404E+02 0.647E+02 0.708E+01 -.270E+01 -.248E+01 -.194E-02 0.743E-03 0.105E-03
-----------------------------------------------------------------------------------------------
0.245E+02 0.346E+02 0.165E+02 0.426E-13 0.000E+00 0.185E-12 -.245E+02 -.346E+02 -.165E+02 0.140E-01 -.832E-02 0.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.62931 4.27552 5.16973 0.088775 -0.078956 -0.062025
4.86977 6.80614 4.88033 -0.063721 -0.240211 -0.148064
5.67529 5.94540 7.34395 -0.691478 0.237934 0.124810
7.45655 6.33085 5.49663 0.013534 0.216783 0.010933
3.04100 3.51108 5.61338 -0.006526 -0.110332 0.107754
3.76965 4.77346 3.41122 -0.166933 -0.003196 -0.142477
4.41684 2.18169 3.80045 0.019734 -0.082768 0.237743
4.25404 3.64326 4.51859 -0.031610 0.034658 -0.079140
5.88432 5.81689 5.71683 0.060498 0.275351 0.005721
7.69945 7.72079 5.90057 0.095926 -0.309174 -0.158380
2.49372 4.64254 2.73683 0.061454 -0.106059 0.092072
7.00960 8.40265 5.37467 -0.022611 -0.111639 0.028441
8.73548 7.93367 5.60119 -0.007041 0.033686 0.019013
7.59740 7.83620 6.99259 -0.050668 -0.088652 -0.078377
2.48630 3.74124 2.08882 0.053655 0.189630 0.159511
1.66392 4.58032 3.46992 0.182424 0.039877 -0.104494
2.37371 5.53883 2.11716 -0.071004 0.029116 -0.059504
4.47076 6.28851 4.12516 -0.108786 0.379800 0.263086
9.20480 5.84473 5.26213 -0.063980 -0.188183 -0.038380
2.74424 2.62627 5.88206 0.092148 0.087564 -0.035664
5.25442 1.81766 3.48927 0.186116 0.073637 -0.031851
4.79385 6.27673 7.62252 0.430092 -0.278869 -0.110726
-----------------------------------------------------------------------------------
total drift: 0.007450 -0.006634 0.015231
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.3678863959 eV
energy without entropy= -122.3116404753 energy(sigma->0) = -122.34913776
d Force = 0.4705996E-02[ 0.220E-03, 0.919E-02] d Energy = 0.4729757E-02-0.238E-04
d Force = 0.4291899E+00[ 0.454E+00, 0.404E+00] d Ewald = 0.4291773E+00 0.126E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1531797E-01 (-0.2821654E+00)
number of electron 68.9999965 magnetization
augmentation part 4.6222519 magnetization
free energy = -0.121915610972E+03 energy without entropy= -0.121859360243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.5191273E-02 (-0.6414679E-02)
number of electron 68.9999965 magnetization
augmentation part 4.6245298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8398
0.8398
free energy = -0.121920802244E+03 energy without entropy= -0.121864550057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.4731265E-03 (-0.1323989E-03)
number of electron 68.9999965 magnetization
augmentation part 4.6233187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
1.0437 1.8087
free energy = -0.121920329118E+03 energy without entropy= -0.121864077849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.5282788E-04 (-0.1729299E-03)
number of electron 68.9999965 magnetization
augmentation part 4.6227561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
1.9435 0.8739 0.8739
free energy = -0.121920276290E+03 energy without entropy= -0.121864025518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.3218339E-05 (-0.2887379E-04)
number of electron 68.9999965 magnetization
augmentation part 4.6229259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
2.4355 1.0600 1.0600 0.8072
free energy = -0.121920273072E+03 energy without entropy= -0.121864021716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1678718E-04 (-0.1321300E-04)
number of electron 68.9999965 magnetization
augmentation part 4.6228560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
2.3336 0.9938 0.9938 0.9826 0.9826
free energy = -0.121920289859E+03 energy without entropy= -0.121864038092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9518107E-05 (-0.1480197E-05)
number of electron 68.9999965 magnetization
augmentation part 4.6228560 magnetization
free energy = -0.121920299377E+03 energy without entropy= -0.121864047622E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8429 2 -79.2254 3 -79.5951 4 -79.8624 5 -79.7945
6 -79.8423 7 -80.0271 8 -93.7813 9 -93.5727 10 -58.6325
11 -58.7264 12 -40.9296 13 -40.8670 14 -40.8512 15 -40.9397
16 -40.8109 17 -41.0446 18 -43.0391 19 -39.2621 20 -44.1418
21 -44.3799 22 -43.8905
E-fermi : -3.0540 XC(G=0): -2.7065 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1389 2.00000
2 -24.6801 2.00000
3 -24.2419 2.00000
4 -24.0269 2.00000
5 -23.9035 2.00000
6 -23.7146 2.00000
7 -23.3912 2.00000
8 -16.0375 2.00000
9 -15.8352 2.00000
10 -13.6156 2.00000
11 -12.9194 2.00000
12 -12.2768 2.00000
13 -11.5622 2.00000
14 -11.4558 2.00000
15 -11.1057 2.00000
16 -10.7348 2.00000
17 -10.0756 2.00000
18 -9.8476 2.00000
19 -9.7476 2.00000
20 -9.6603 2.00000
21 -8.7651 2.00000
22 -8.3586 2.00000
23 -8.1484 2.00000
24 -8.0621 2.00000
25 -7.7156 2.00000
26 -7.4999 2.00000
27 -7.2567 2.00000
28 -6.9868 2.00000
29 -6.9368 2.00000
30 -6.6593 2.00000
31 -6.5597 2.00000
32 -6.4253 2.00000
33 -6.0148 2.00000
34 -5.8625 2.00000
35 -3.0604 1.05389
36 -0.3414 -0.00000
37 0.7018 -0.00000
38 0.9246 -0.00000
39 0.9660 -0.00000
40 1.2005 -0.00000
41 1.4571 -0.00000
42 1.7476 -0.00000
43 2.0241 -0.00000
44 2.1197 -0.00000
45 2.2870 0.00000
46 2.3617 0.00000
47 2.4197 0.00000
48 2.5114 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1394 2.00000
2 -24.6805 2.00000
3 -24.2424 2.00000
4 -24.0275 2.00000
5 -23.9041 2.00000
6 -23.7151 2.00000
7 -23.3917 2.00000
8 -16.0378 2.00000
9 -15.8353 2.00000
10 -13.6159 2.00000
11 -12.9199 2.00000
12 -12.2778 2.00000
13 -11.5626 2.00000
14 -11.4565 2.00000
15 -11.1065 2.00000
16 -10.7351 2.00000
17 -10.0761 2.00000
18 -9.8590 2.00000
19 -9.7376 2.00000
20 -9.6609 2.00000
21 -8.7653 2.00000
22 -8.3598 2.00000
23 -8.1497 2.00000
24 -8.0619 2.00000
25 -7.7164 2.00000
26 -7.5032 2.00000
27 -7.2567 2.00000
28 -6.9874 2.00000
29 -6.9340 2.00000
30 -6.6609 2.00000
31 -6.5645 2.00000
32 -6.4235 2.00000
33 -6.0136 2.00000
34 -5.8700 2.00000
35 -3.0481 0.95004
36 -0.2857 -0.00000
37 0.4505 -0.00000
38 0.8331 -0.00000
39 1.1145 -0.00000
40 1.2469 -0.00000
41 1.6692 -0.00000
42 1.7240 -0.00000
43 1.8128 -0.00000
44 1.9986 -0.00000
45 2.0460 -0.00000
46 2.3130 0.00000
47 2.4512 0.00000
48 2.6793 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1395 2.00000
2 -24.6805 2.00000
3 -24.2424 2.00000
4 -24.0275 2.00000
5 -23.9040 2.00000
6 -23.7152 2.00000
7 -23.3918 2.00000
8 -16.0379 2.00000
9 -15.8354 2.00000
10 -13.6156 2.00000
11 -12.9207 2.00000
12 -12.2775 2.00000
13 -11.5627 2.00000
14 -11.4564 2.00000
15 -11.1063 2.00000
16 -10.7353 2.00000
17 -10.0760 2.00000
18 -9.8479 2.00000
19 -9.7483 2.00000
20 -9.6606 2.00000
21 -8.7670 2.00000
22 -8.3556 2.00000
23 -8.1497 2.00000
24 -8.0648 2.00000
25 -7.7172 2.00000
26 -7.5031 2.00000
27 -7.2543 2.00000
28 -6.9878 2.00000
29 -6.9383 2.00000
30 -6.6593 2.00000
31 -6.5623 2.00000
32 -6.4267 2.00000
33 -6.0147 2.00000
34 -5.8656 2.00000
35 -3.0610 1.05866
36 -0.1778 -0.00000
37 0.2550 -0.00000
38 0.9808 -0.00000
39 1.1535 -0.00000
40 1.3737 -0.00000
41 1.4815 -0.00000
42 1.7784 -0.00000
43 1.7971 -0.00000
44 1.8634 -0.00000
45 2.0829 -0.00000
46 2.3231 0.00000
47 2.4699 0.00000
48 2.6546 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1396 2.00000
2 -24.6805 2.00000
3 -24.2424 2.00000
4 -24.0274 2.00000
5 -23.9041 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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48 2.6812 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1393 2.00000
2 -24.6804 2.00000
3 -24.2424 2.00000
4 -24.0275 2.00000
5 -23.9041 2.00000
6 -23.7152 2.00000
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31 -6.5623 2.00000
32 -6.4266 2.00000
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34 -5.8656 2.00000
35 -3.0600 1.05005
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44 2.1181 -0.00000
45 2.1700 -0.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1393 2.00000
2 -24.6804 2.00000
3 -24.2423 2.00000
4 -24.0275 2.00000
5 -23.9041 2.00000
6 -23.7151 2.00000
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8 -16.0379 2.00000
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14 -11.4567 2.00000
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23 -8.1496 2.00000
24 -8.0620 2.00000
25 -7.7168 2.00000
26 -7.5031 2.00000
27 -7.2566 2.00000
28 -6.9871 2.00000
29 -6.9337 2.00000
30 -6.6610 2.00000
31 -6.5647 2.00000
32 -6.4236 2.00000
33 -6.0136 2.00000
34 -5.8700 2.00000
35 -3.0474 0.94418
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38 0.7110 -0.00000
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41 1.5806 -0.00000
42 1.6589 -0.00000
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47 2.4018 0.00000
48 2.6704 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1390 2.00000
2 -24.6800 2.00000
3 -24.2420 2.00000
4 -24.0271 2.00000
5 -23.9038 2.00000
6 -23.7147 2.00000
7 -23.3912 2.00000
8 -16.0378 2.00000
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10 -13.6151 2.00000
11 -12.9202 2.00000
12 -12.2770 2.00000
13 -11.5618 2.00000
14 -11.4563 2.00000
15 -11.1061 2.00000
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22 -8.3552 2.00000
23 -8.1496 2.00000
24 -8.0633 2.00000
25 -7.7167 2.00000
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29 -6.9335 2.00000
30 -6.6593 2.00000
31 -6.5652 2.00000
32 -6.4232 2.00000
33 -6.0117 2.00000
34 -5.8711 2.00000
35 -3.0473 0.94268
36 0.0072 -0.00000
37 0.4873 -0.00000
38 0.6435 -0.00000
39 0.9224 -0.00000
40 0.9998 -0.00000
41 1.1757 -0.00000
42 1.3770 -0.00000
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44 2.2430 -0.00000
45 2.4703 0.00000
46 2.6579 0.00000
47 2.7635 0.00000
48 2.8919 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
13.702 -16.791 -0.040 0.006 0.052 0.050 -0.007 -0.065
-16.791 20.606 0.051 -0.008 -0.066 -0.064 0.010 0.083
-0.040 0.051 -10.349 -0.045 -0.047 12.797 0.061 0.063
0.006 -0.008 -0.045 -10.278 -0.035 0.061 12.702 0.047
0.052 -0.066 -0.047 -0.035 -10.325 0.063 0.047 12.764
0.050 -0.064 12.797 0.061 0.063 -15.746 -0.082 -0.084
-0.007 0.010 0.061 12.702 0.047 -0.082 -15.618 -0.064
-0.065 0.083 0.063 0.047 12.764 -0.084 -0.064 -15.702
total augmentation occupancy for first ion, spin component: 1
2.983 0.559 0.136 -0.019 -0.182 0.056 -0.008 -0.074
0.559 0.137 0.128 -0.018 -0.169 0.026 -0.003 -0.035
0.136 0.128 2.390 0.073 0.076 0.370 0.061 0.063
-0.019 -0.018 0.073 2.266 0.068 0.061 0.272 0.049
-0.182 -0.169 0.076 0.068 2.336 0.063 0.049 0.334
0.056 0.026 0.370 0.061 0.063 0.064 0.017 0.017
-0.008 -0.003 0.061 0.272 0.049 0.017 0.037 0.013
-0.074 -0.035 0.063 0.049 0.334 0.017 0.013 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130952
Edisp (eV): -0.46817
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 958.07313 951.02194 -105.00908 555.23043 337.66939 519.02948
Hartree 1962.41865 1947.44255 1104.09442 441.70414 239.32168 419.13506
E(xc) -301.57908 -301.73844 -302.53435 0.09355 0.39505 0.12913
Local -3735.04584 -3722.71004 -1854.33921 -994.25638 -561.05354 -937.03269
n-local -145.13325 -145.71305 -147.05133 2.31102 1.35722 2.11271
augment 36.75862 37.59105 39.50756 -0.26743 -1.06362 -0.21432
Kinetic 1201.73270 1210.73916 1241.99543 -5.83906 -17.51223 -3.60065
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16900 -0.00745 -0.04966 -0.10675 -0.00561 -0.12681
-------------------------------------------------------------------------------------
Total -5.91375 -6.34396 -6.35589 -1.13049 -0.89167 -0.56808
in kB -9.47488 -10.16415 -10.18326 -1.81124 -1.42861 -0.91017
external pressure = -9.94 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.194E+03 0.173E+03 -.364E+02 0.216E+03 -.189E+03 0.388E+02 -.211E+02 0.162E+02 -.246E+01 0.325E-02 0.632E-02 -.413E-02
0.112E+03 -.282E+03 0.599E+02 -.117E+03 0.319E+03 -.501E+02 0.550E+01 -.371E+02 -.976E+01 -.129E-02 0.615E-02 -.141E-02
-.154E+02 -.891E+01 -.311E+03 0.470E+02 -.151E+01 0.332E+03 -.318E+02 0.105E+02 -.213E+02 -.886E-02 0.948E-02 0.370E-02
-.230E+03 0.504E+02 0.588E+02 0.252E+03 -.709E+02 -.727E+02 -.220E+02 0.208E+02 0.140E+02 0.885E-03 0.705E-02 0.212E-03
0.215E+03 0.643E+02 -.204E+03 -.228E+03 -.299E+02 0.215E+03 0.133E+02 -.344E+02 -.113E+02 -.646E-03 0.232E-03 0.265E-02
-.760E+00 -.976E+02 0.190E+03 0.226E+02 0.120E+03 -.196E+03 -.219E+02 -.225E+02 0.577E+01 -.486E-02 0.999E-03 0.514E-02
0.120E+00 0.266E+03 0.115E+03 -.327E+02 -.282E+03 -.116E+03 0.327E+02 0.154E+02 0.136E+01 0.403E-02 -.871E-02 0.103E-01
-.623E+01 0.877E+02 0.607E+00 0.408E+01 -.878E+02 -.138E+01 0.221E+01 0.300E+00 0.653E+00 0.750E-03 -.323E-03 0.173E-02
-.392E+02 -.528E+01 -.391E+02 0.364E+02 0.884E+01 0.389E+02 0.269E+01 -.353E+01 0.325E+00 0.103E-02 0.251E-02 0.132E-02
-.103E+03 -.182E+03 -.461E+02 0.105E+03 0.189E+03 0.480E+02 -.178E+01 -.692E+01 -.205E+01 0.154E-02 0.171E-02 0.986E-05
0.176E+03 -.976E+01 0.149E+03 -.183E+03 0.933E+01 -.152E+03 0.655E+01 0.318E+00 0.315E+01 0.361E-02 0.501E-03 0.698E-02
0.150E+02 -.669E+02 0.241E+02 -.184E+02 0.703E+02 -.267E+02 0.349E+01 -.350E+01 0.265E+01 0.469E-03 -.411E-03 0.392E-03
-.682E+02 -.351E+02 0.109E+02 0.735E+02 0.363E+02 -.124E+02 -.539E+01 -.106E+01 0.156E+01 0.919E-04 -.189E-03 0.151E-03
-.156E+02 -.348E+02 -.710E+02 0.151E+02 0.353E+02 0.764E+02 0.520E+00 -.623E+00 -.556E+01 0.299E-03 0.493E-04 -.898E-03
0.256E+02 0.488E+02 0.603E+02 -.257E+02 -.531E+02 -.634E+02 0.104E+00 0.448E+01 0.323E+01 0.620E-03 -.615E-03 0.101E-02
0.728E+02 0.503E+00 -.145E+02 -.768E+02 -.744E+00 0.180E+02 0.423E+01 0.322E+00 -.366E+01 0.325E-03 0.433E-03 0.150E-02
0.287E+02 -.527E+02 0.553E+02 -.295E+02 0.573E+02 -.585E+02 0.672E+00 -.465E+01 0.324E+01 0.240E-03 0.873E-03 0.117E-02
0.386E+02 -.105E+02 0.742E+02 -.421E+02 0.693E+01 -.800E+02 0.330E+01 0.375E+01 0.583E+01 -.554E-03 0.508E-03 0.554E-03
-.382E+02 0.108E+02 0.463E+01 0.381E+02 -.110E+02 -.467E+01 0.297E-01 0.427E-01 0.332E-02 0.277E-03 0.166E-02 0.731E-03
0.511E+02 0.958E+02 -.482E+02 -.538E+02 -.104E+03 0.506E+02 0.270E+01 0.761E+01 -.241E+01 -.199E-03 -.101E-02 0.104E-03
-.844E+02 0.593E+02 0.460E+02 0.918E+02 -.625E+02 -.489E+02 -.724E+01 0.332E+01 0.289E+01 -.369E-03 -.822E-03 0.640E-03
0.862E+02 -.378E+02 -.624E+02 -.936E+02 0.405E+02 0.650E+02 0.737E+01 -.275E+01 -.255E+01 0.119E-02 0.359E-03 -.110E-02
-----------------------------------------------------------------------------------------------
0.259E+02 0.340E+02 0.163E+02 0.114E-12 -.497E-13 0.199E-12 -.259E+02 -.340E+02 -.163E+02 0.183E-02 0.268E-01 0.307E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63258 4.28243 5.16136 0.034145 -0.048835 -0.011064
4.86956 6.81005 4.87656 0.039478 -0.027867 0.098197
5.66912 5.94779 7.34739 -0.214380 0.077617 -0.198793
7.45589 6.32814 5.49360 0.047758 0.234993 0.035862
3.04088 3.51379 5.61561 0.072326 0.037072 0.047351
3.76722 4.77013 3.41028 0.000159 -0.005767 -0.021246
4.42198 2.17709 3.81084 0.033061 -0.117794 0.218876
4.25430 3.64057 4.52093 0.046832 0.222749 -0.118935
5.88558 5.82610 5.71522 -0.101910 0.028323 0.073056
7.69903 7.71520 5.89901 0.088585 -0.200462 -0.114939
2.49813 4.64514 2.73901 -0.097265 -0.114097 -0.009720
7.00524 8.39823 5.37611 0.033326 -0.131220 0.026346
8.73593 7.92551 5.59812 -0.034982 0.059499 0.037830
7.59303 7.83474 6.99259 -0.014661 -0.119136 -0.137818
2.48660 3.74262 2.09414 0.051981 0.173524 0.106778
1.66602 4.57813 3.46875 0.164963 0.073025 -0.085192
2.37509 5.54161 2.11579 -0.058665 -0.027650 -0.011857
4.46038 6.30062 4.13193 -0.190345 0.198464 0.044716
9.20200 5.83410 5.26003 -0.057216 -0.185084 -0.037510
2.75130 2.62893 5.87737 0.004206 -0.101399 0.048167
5.26067 1.82332 3.48916 0.160185 0.082290 -0.025366
4.79392 6.27017 7.62021 -0.007582 -0.108245 0.035260
-----------------------------------------------------------------------------------
total drift: 0.003813 -0.014819 0.001601
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.3884644477 eV
energy without entropy= -122.3322126928 energy(sigma->0) = -122.36971386
d Force = 0.2055406E-01[ 0.119E-01, 0.292E-01] d Energy = 0.2057805E-01-0.240E-04
d Force =-0.2421050E+01[-0.239E+01,-0.245E+01] d Ewald =-0.2421094E+01 0.434E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.020578 1 .order -0.020554 -0.029210 -0.011898
(g-gl).g = 0.799E-01 g.g = 0.882E-01 gl.gl = 0.825E-01
g(Force) = 0.882E-01 g(Stress)= 0.000E+00 ortho = 0.778E-03
gamma = 0.96782
trial = 0.32849
opt step = 0.55427 (harmonic = 0.55427) maximal distance =0.02043618
next E = -122.392529 (d E = -0.02464)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1515399E-02 (-0.1334498E+00)
number of electron 68.9999914 magnetization
augmentation part 4.6260304 magnetization
free energy = -0.121921805258E+03 energy without entropy= -0.121865550339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2427822E-02 (-0.3036240E-02)
number of electron 68.9999914 magnetization
augmentation part 4.6274722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8421
0.8421
free energy = -0.121924233080E+03 energy without entropy= -0.121867977180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.2213556E-03 (-0.6496189E-04)
number of electron 68.9999914 magnetization
augmentation part 4.6267103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
1.0573 1.7696
free energy = -0.121924011725E+03 energy without entropy= -0.121867756383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.2226958E-04 (-0.8159334E-04)
number of electron 68.9999914 magnetization
augmentation part 4.6263557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
1.9452 0.8654 0.8654
free energy = -0.121923989455E+03 energy without entropy= -0.121867734439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1240102E-05 (-0.1328507E-04)
number of electron 68.9999914 magnetization
augmentation part 4.6264549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
2.4342 1.0509 1.0509 0.8133
free energy = -0.121923990695E+03 energy without entropy= -0.121867735296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1229711E-04 (-0.6941221E-05)
number of electron 68.9999914 magnetization
augmentation part 4.6264084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
2.3310 1.0089 1.0089 0.9668 0.9668
free energy = -0.121924002992E+03 energy without entropy= -0.121867747288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7338263E-05 (-0.8553726E-06)
number of electron 68.9999914 magnetization
augmentation part 4.6264084 magnetization
free energy = -0.121924010331E+03 energy without entropy= -0.121867754624E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8158 2 -79.2436 3 -79.5981 4 -79.8930 5 -79.8066
6 -79.8302 7 -80.0382 8 -93.7801 9 -93.5835 10 -58.6495
11 -58.7086 12 -40.9322 13 -40.8760 14 -40.8502 15 -40.9195
16 -40.7909 17 -41.0144 18 -43.1109 19 -39.2801 20 -44.1837
21 -44.3825 22 -43.9759
E-fermi : -3.0707 XC(G=0): -2.7050 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1455 2.00000
2 -24.7102 2.00000
3 -24.2585 2.00000
4 -24.0514 2.00000
5 -23.9344 2.00000
6 -23.7237 2.00000
7 -23.4090 2.00000
8 -16.0204 2.00000
9 -15.8419 2.00000
10 -13.6117 2.00000
11 -12.9410 2.00000
12 -12.2853 2.00000
13 -11.5966 2.00000
14 -11.4539 2.00000
15 -11.1101 2.00000
16 -10.7607 2.00000
17 -10.0783 2.00000
18 -9.8512 2.00000
19 -9.7572 2.00000
20 -9.6661 2.00000
21 -8.7528 2.00000
22 -8.3530 2.00000
23 -8.1586 2.00000
24 -8.0706 2.00000
25 -7.7131 2.00000
26 -7.5037 2.00000
27 -7.2733 2.00000
28 -6.9818 2.00000
29 -6.9387 2.00000
30 -6.6609 2.00000
31 -6.5483 2.00000
32 -6.4334 2.00000
33 -6.0070 2.00000
34 -5.8746 2.00000
35 -3.0770 1.05314
36 -0.3387 -0.00000
37 0.7109 -0.00000
38 0.9358 -0.00000
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40 1.2028 -0.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
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0.052 -0.066 -0.047 -0.035 -10.319 0.063 0.047 12.757
0.049 -0.063 12.790 0.061 0.063 -15.736 -0.082 -0.084
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130954
Edisp (eV): -0.46854
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 963.06796 950.81352 -108.16783 553.82423 337.03731 517.00088
Hartree 1963.97560 1948.23127 1102.90376 440.49404 238.89913 417.89041
E(xc) -301.62772 -301.79034 -302.58457 0.09371 0.39353 0.13097
Local -3740.86788 -3723.41204 -1850.19640 -991.42786 -559.98574 -933.81773
n-local -145.21214 -145.97359 -147.29221 2.28468 1.31190 2.03352
augment 36.74649 37.63011 39.53115 -0.27501 -1.05930 -0.20588
Kinetic 1201.61507 1211.31088 1242.39014 -5.89310 -17.38840 -3.44199
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.17003 -0.00879 -0.05241 -0.10538 -0.00594 -0.12635
-------------------------------------------------------------------------------------
Total -5.44232 -6.16866 -6.43805 -1.00470 -0.79751 -0.53616
in kB -8.71957 -9.88328 -10.31489 -1.60971 -1.27775 -0.85902
external pressure = -9.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.194E+03 0.172E+03 -.352E+02 0.216E+03 -.188E+03 0.374E+02 -.212E+02 0.160E+02 -.216E+01 0.312E-02 0.564E-02 -.292E-02
0.111E+03 -.282E+03 0.600E+02 -.116E+03 0.319E+03 -.500E+02 0.513E+01 -.371E+02 -.975E+01 -.327E-03 0.493E-02 -.102E-02
-.158E+02 -.873E+01 -.310E+03 0.480E+02 -.190E+01 0.331E+03 -.320E+02 0.106E+02 -.213E+02 -.470E-02 0.719E-02 0.151E-02
-.230E+03 0.509E+02 0.588E+02 0.253E+03 -.715E+02 -.729E+02 -.222E+02 0.209E+02 0.142E+02 0.104E-02 0.553E-02 -.405E-04
0.215E+03 0.635E+02 -.204E+03 -.228E+03 -.287E+02 0.215E+03 0.134E+02 -.346E+02 -.114E+02 -.434E-03 0.104E-02 0.122E-02
-.160E+01 -.968E+02 0.189E+03 0.239E+02 0.119E+03 -.195E+03 -.222E+02 -.225E+02 0.560E+01 -.297E-02 0.174E-02 0.434E-02
-.165E+00 0.267E+03 0.113E+03 -.323E+02 -.283E+03 -.114E+03 0.325E+02 0.158E+02 0.994E+00 0.315E-02 -.611E-02 0.715E-02
-.625E+01 0.876E+02 0.272E+00 0.411E+01 -.877E+02 -.104E+01 0.225E+01 0.408E+00 0.624E+00 0.972E-03 0.446E-03 0.111E-02
-.383E+02 -.572E+01 -.401E+02 0.356E+02 0.916E+01 0.397E+02 0.247E+01 -.357E+01 0.530E+00 0.123E-02 0.215E-02 0.858E-03
-.104E+03 -.182E+03 -.464E+02 0.106E+03 0.189E+03 0.484E+02 -.184E+01 -.691E+01 -.204E+01 0.135E-02 0.131E-02 -.177E-03
0.177E+03 -.103E+02 0.150E+03 -.184E+03 0.993E+01 -.153E+03 0.650E+01 0.281E+00 0.313E+01 0.253E-02 0.101E-02 0.557E-02
0.150E+02 -.670E+02 0.239E+02 -.184E+02 0.703E+02 -.265E+02 0.349E+01 -.349E+01 0.263E+01 0.444E-03 -.419E-03 0.251E-03
-.682E+02 -.351E+02 0.109E+02 0.735E+02 0.362E+02 -.124E+02 -.539E+01 -.105E+01 0.156E+01 0.911E-05 -.204E-03 0.719E-04
-.156E+02 -.349E+02 -.710E+02 0.151E+02 0.354E+02 0.763E+02 0.534E+00 -.639E+00 -.553E+01 0.272E-03 -.331E-04 -.790E-03
0.258E+02 0.490E+02 0.603E+02 -.259E+02 -.533E+02 -.634E+02 0.120E+00 0.449E+01 0.322E+01 0.403E-03 -.321E-03 0.846E-03
0.729E+02 0.667E+00 -.144E+02 -.770E+02 -.907E+00 0.179E+02 0.423E+01 0.344E+00 -.364E+01 0.128E-03 0.490E-03 0.115E-02
0.288E+02 -.526E+02 0.553E+02 -.295E+02 0.571E+02 -.585E+02 0.680E+00 -.461E+01 0.323E+01 0.120E-03 0.748E-03 0.997E-03
0.400E+02 -.102E+02 0.743E+02 -.437E+02 0.649E+01 -.803E+02 0.343E+01 0.381E+01 0.593E+01 -.351E-03 0.396E-03 0.354E-03
-.382E+02 0.109E+02 0.461E+01 0.381E+02 -.111E+02 -.465E+01 0.296E-01 0.436E-01 0.367E-02 0.151E-03 0.131E-02 0.497E-03
0.509E+02 0.964E+02 -.480E+02 -.536E+02 -.104E+03 0.505E+02 0.269E+01 0.771E+01 -.240E+01 -.196E-03 -.746E-03 -.134E-05
-.844E+02 0.586E+02 0.466E+02 0.918E+02 -.618E+02 -.496E+02 -.724E+01 0.325E+01 0.294E+01 -.133E-03 -.647E-03 0.495E-03
0.871E+02 -.377E+02 -.625E+02 -.950E+02 0.405E+02 0.653E+02 0.758E+01 -.279E+01 -.259E+01 0.105E-02 0.324E-03 -.945E-03
-----------------------------------------------------------------------------------------------
0.269E+02 0.336E+02 0.162E+02 -.853E-13 -.426E-13 -.426E-13 -.269E+02 -.336E+02 -.162E+02 0.686E-02 0.258E-01 0.205E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63483 4.28718 5.15561 -0.004728 -0.029028 0.023355
4.86941 6.81274 4.87396 0.117819 0.120286 0.268989
5.66488 5.94944 7.34976 0.132183 -0.033701 -0.420800
7.45543 6.32628 5.49153 0.073821 0.247411 0.052327
3.04080 3.51566 5.61714 0.125543 0.140651 0.007791
3.76555 4.76784 3.40963 0.118707 -0.008238 0.064122
4.42552 2.17392 3.81799 0.049457 -0.145661 0.204947
4.25447 3.63873 4.52254 0.102680 0.356477 -0.144424
5.88646 5.83243 5.71412 -0.213363 -0.141410 0.117200
7.69874 7.71135 5.89793 0.083768 -0.121312 -0.085039
2.50116 4.64692 2.74052 -0.213372 -0.121392 -0.081014
7.00224 8.39520 5.37709 0.071913 -0.145085 0.024423
8.73624 7.91990 5.59601 -0.054567 0.076992 0.050434
7.59002 7.83374 6.99260 0.010037 -0.140790 -0.179009
2.48680 3.74357 2.09780 0.050367 0.162140 0.070338
1.66746 4.57662 3.46794 0.153156 0.095153 -0.072333
2.37604 5.54352 2.11484 -0.050126 -0.066664 0.020392
4.45324 6.30894 4.13659 -0.254487 0.071127 -0.109193
9.20008 5.82680 5.25858 -0.052875 -0.183310 -0.037276
2.75615 2.63076 5.87414 -0.055738 -0.233979 0.104787
5.26496 1.82721 3.48909 0.136718 0.089551 -0.018661
4.79397 6.26565 7.61862 -0.326913 0.010780 0.138644
-----------------------------------------------------------------------------------
total drift: 0.006462 -0.008185 0.000437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.3925526467 eV
energy without entropy= -122.3362969397 energy(sigma->0) = -122.37380074
d Force = 0.4037205E-02[-0.103E-03, 0.818E-02] d Energy = 0.4088199E-02-0.510E-04
d Force =-0.1627637E+01[-0.161E+01,-0.164E+01] d Ewald =-0.1627652E+01 0.142E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1464486E-01 (-0.3069858E+00)
number of electron 68.9999857 magnetization
augmentation part 4.6261302 magnetization
free energy = -0.121938647853E+03 energy without entropy= -0.121882390434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.4930994E-02 (-0.6047805E-02)
number of electron 68.9999857 magnetization
augmentation part 4.6278250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
0.9331
free energy = -0.121943578847E+03 energy without entropy= -0.121887320718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3770217E-03 (-0.1346696E-03)
number of electron 68.9999857 magnetization
augmentation part 4.6275129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
1.0359 1.8654
free energy = -0.121943201825E+03 energy without entropy= -0.121886944622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.6014131E-04 (-0.9331888E-04)
number of electron 68.9999857 magnetization
augmentation part 4.6271440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
2.1488 0.9460 0.9460
free energy = -0.121943141684E+03 energy without entropy= -0.121886885369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5931621E-05 (-0.1797720E-04)
number of electron 68.9999857 magnetization
augmentation part 4.6273568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
2.4059 0.8324 1.1288 1.1288
free energy = -0.121943147616E+03 energy without entropy= -0.121886890948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4236145E-05 (-0.6338215E-05)
number of electron 68.9999857 magnetization
augmentation part 4.6273568 magnetization
free energy = -0.121943151852E+03 energy without entropy= -0.121886894985E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7996 2 -79.2663 3 -79.6288 4 -79.8987 5 -79.7935
6 -79.8458 7 -80.0142 8 -93.7666 9 -93.5844 10 -58.6280
11 -58.7055 12 -40.9055 13 -40.8770 14 -40.8245 15 -40.9776
16 -40.8389 17 -41.0091 18 -43.1168 19 -39.2789 20 -44.1203
21 -44.3343 22 -43.9858
E-fermi : -3.0718 XC(G=0): -2.7039 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.695 -16.782 -0.039 0.005 0.052 0.049 -0.006 -0.066
-16.782 20.595 0.049 -0.006 -0.067 -0.062 0.008 0.084
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0.005 -0.006 -0.046 -10.269 -0.034 0.061 12.690 0.046
0.052 -0.067 -0.047 -0.034 -10.316 0.062 0.046 12.753
0.049 -0.062 12.785 0.061 0.062 -15.729 -0.083 -0.084
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-0.066 0.084 0.062 0.046 12.753 -0.084 -0.062 -15.686
total augmentation occupancy for first ion, spin component: 1
2.980 0.557 0.132 -0.016 -0.184 0.054 -0.006 -0.075
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0.132 0.125 2.386 0.072 0.076 0.368 0.061 0.063
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130946
Edisp (eV): -0.46814
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 968.00681 953.38811 -111.67769 553.04706 335.64497 514.99497
Hartree 1967.89402 1951.81647 1099.12848 439.55102 238.47729 416.63108
E(xc) -301.66577 -301.83240 -302.63849 0.10111 0.39697 0.12270
Local -3749.50293 -3729.93002 -1842.88082 -989.27228 -558.27196 -930.78446
n-local -145.20241 -146.07763 -147.20968 2.17264 1.16955 2.08184
augment 36.72016 37.64916 39.52325 -0.29512 -1.04612 -0.19238
Kinetic 1201.41371 1211.95539 1242.74234 -6.12385 -17.14869 -3.14497
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16996 -0.01341 -0.05352 -0.10454 -0.00803 -0.12535
-------------------------------------------------------------------------------------
Total -5.47605 -6.01400 -6.03581 -0.92396 -0.78600 -0.41657
in kB -8.77360 -9.63549 -9.67044 -1.48035 -1.25932 -0.66741
external pressure = -9.36 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.172E+03 -.335E+02 0.217E+03 -.187E+03 0.354E+02 -.214E+02 0.158E+02 -.188E+01 -.234E-02 0.195E-01 -.142E-01
0.111E+03 -.281E+03 0.610E+02 -.116E+03 0.318E+03 -.512E+02 0.455E+01 -.370E+02 -.957E+01 0.889E-03 0.114E-02 0.892E-02
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0.215E+03 0.633E+02 -.204E+03 -.229E+03 -.289E+02 0.216E+03 0.136E+02 -.346E+02 -.116E+02 0.589E-02 0.250E-01 0.166E-03
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-.105E+03 -.184E+03 -.470E+02 0.107E+03 0.191E+03 0.489E+02 -.192E+01 -.686E+01 -.200E+01 -.162E-03 -.108E-01 -.331E-04
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0.150E+02 -.673E+02 0.237E+02 -.184E+02 0.706E+02 -.262E+02 0.351E+01 -.348E+01 0.259E+01 0.410E-04 -.285E-02 0.286E-03
-.685E+02 -.352E+02 0.109E+02 0.739E+02 0.364E+02 -.124E+02 -.541E+01 -.106E+01 0.157E+01 0.240E-03 -.230E-02 -.800E-04
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0.258E+02 0.494E+02 0.605E+02 -.259E+02 -.539E+02 -.638E+02 0.115E+00 0.458E+01 0.326E+01 0.398E-03 0.223E-02 0.488E-03
0.732E+02 0.740E+00 -.145E+02 -.774E+02 -.988E+00 0.182E+02 0.429E+01 0.355E+00 -.370E+01 0.181E-02 0.117E-02 -.138E-02
0.287E+02 -.526E+02 0.553E+02 -.294E+02 0.570E+02 -.584E+02 0.676E+00 -.459E+01 0.322E+01 0.512E-03 -.373E-03 0.352E-03
0.417E+02 -.108E+02 0.737E+02 -.454E+02 0.715E+01 -.796E+02 0.353E+01 0.373E+01 0.587E+01 -.258E-02 -.242E-02 -.251E-02
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0.504E+02 0.962E+02 -.475E+02 -.531E+02 -.104E+03 0.498E+02 0.261E+01 0.762E+01 -.231E+01 -.717E-03 -.199E-03 0.714E-03
-.844E+02 0.574E+02 0.476E+02 0.916E+02 -.604E+02 -.506E+02 -.719E+01 0.311E+01 0.302E+01 -.730E-03 0.591E-03 -.570E-03
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-----------------------------------------------------------------------------------------------
0.272E+02 0.330E+02 0.167E+02 0.142E-12 0.853E-13 0.213E-12 -.272E+02 -.330E+02 -.167E+02 -.397E-02 0.487E-01 0.192E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63765 4.29279 5.14860 0.003971 0.016880 0.069939
4.87134 6.81838 4.87546 -0.002328 0.142366 0.160302
5.66178 5.95096 7.34523 0.048072 0.003598 -0.266673
7.45617 6.32834 5.48979 -0.035012 0.041172 0.026814
3.04295 3.52060 5.61925 0.086003 -0.052933 0.042668
3.76553 4.76474 3.40995 0.110601 0.096838 -0.006498
4.43097 2.16721 3.83091 0.116390 -0.074903 0.199265
4.25655 3.64277 4.52201 0.118571 0.177675 -0.085384
5.88374 5.83806 5.71480 -0.099466 -0.269948 -0.040108
7.69987 7.70420 5.89501 0.024184 0.060254 -0.008227
2.50122 4.64704 2.74100 -0.120422 0.039716 -0.104561
6.99967 8.38867 5.37881 0.104003 -0.124067 0.003312
8.73566 7.91404 5.59420 -0.006404 0.111761 0.043045
7.58632 7.82990 6.98937 0.046068 -0.143972 -0.172578
2.48797 3.74771 2.10379 0.038930 0.012700 -0.058001
1.67208 4.57639 3.46559 0.031997 0.097701 0.031252
2.37636 5.54479 2.11398 -0.039528 -0.107111 0.051574
4.43944 6.32098 4.14063 -0.175235 0.087189 -0.032975
9.19664 5.81407 5.25604 -0.055656 -0.178690 -0.035811
2.76141 2.62891 5.87186 0.002978 -0.043993 0.056912
5.27297 1.83384 3.48866 0.049333 0.123984 0.012969
4.78814 6.26001 7.61907 -0.247050 -0.016219 0.112764
-----------------------------------------------------------------------------------
total drift: -0.001228 -0.010565 0.008341
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.4112958255 eV
energy without entropy= -122.3550389586 energy(sigma->0) = -122.39254354
d Force = 0.1866833E-01[ 0.135E-01, 0.239E-01] d Energy = 0.1874318E-01-0.748E-04
d Force =-0.4003796E+01[-0.396E+01,-0.405E+01] d Ewald =-0.4003594E+01-0.202E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.018743 1 .order -0.018668 -0.023860 -0.013477
(g-gl).g = 0.688E-01 g.g = 0.642E-01 gl.gl = 0.882E-01
g(Force) = 0.642E-01 g(Stress)= 0.000E+00 ortho =-0.457E-03
gamma = 0.78048
trial = 0.37365
opt step = 0.81677 (harmonic = 0.85867) maximal distance =0.02824927
next E = -122.419412 (d E = -0.02686)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2532615E-02 (-0.4326940E+00)
number of electron 68.9999813 magnetization
augmentation part 4.6266648 magnetization
free energy = -0.121945680231E+03 energy without entropy= -0.121889421473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.6922576E-02 (-0.8551194E-02)
number of electron 68.9999813 magnetization
augmentation part 4.6288750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
0.9382
free energy = -0.121952602807E+03 energy without entropy= -0.121896343246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.5614567E-03 (-0.1909213E-03)
number of electron 68.9999813 magnetization
augmentation part 4.6284020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
1.0330 1.8696
free energy = -0.121952041351E+03 energy without entropy= -0.121895782916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1069936E-03 (-0.1265514E-03)
number of electron 68.9999813 magnetization
augmentation part 4.6279276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
2.1632 0.9588 0.9588
free energy = -0.121951934357E+03 energy without entropy= -0.121895676938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2112462E-04 (-0.2536167E-04)
number of electron 68.9999813 magnetization
augmentation part 4.6281787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
2.4050 0.8334 1.1319 1.1319
free energy = -0.121951955482E+03 energy without entropy= -0.121895697670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2292548E-04 (-0.7962608E-05)
number of electron 68.9999813 magnetization
augmentation part 4.6281968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
2.4013 1.1476 1.1476 0.9720 0.9720
free energy = -0.121951978407E+03 energy without entropy= -0.121895720396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2426207E-04 (-0.9965785E-06)
number of electron 68.9999813 magnetization
augmentation part 4.6282332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
2.5715 1.6964 1.0991 1.0991 0.8551 1.1089
free energy = -0.121952002669E+03 energy without entropy= -0.121895744660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5189740E-04 (-0.2773912E-05)
number of electron 68.9999813 magnetization
augmentation part 4.6282316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
2.6818 1.7551 1.3990 0.9974 0.9974 0.9971 0.8557
free energy = -0.121952054567E+03 energy without entropy= -0.121895796562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3067383E-04 (-0.9357982E-06)
number of electron 68.9999813 magnetization
augmentation part 4.6282041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
2.7979 2.2314 1.0896 1.0896 1.2264 1.2264 0.8607 0.8607
free energy = -0.121952085240E+03 energy without entropy= -0.121895827105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3294132E-04 (-0.1073195E-05)
number of electron 68.9999813 magnetization
augmentation part 4.6282165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
3.5338 2.4768 1.5162 1.5162 1.0021 1.0021 0.8335 0.9438 0.9438
free energy = -0.121952118182E+03 energy without entropy= -0.121895859920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2057788E-04 (-0.3219290E-06)
number of electron 68.9999813 magnetization
augmentation part 4.6282185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
4.7625 2.6008 1.8142 1.0570 1.0570 1.2283 1.0470 1.0470 0.8178 0.8178
free energy = -0.121952138760E+03 energy without entropy= -0.121895880466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6961727E-05 (-0.3016686E-06)
number of electron 68.9999813 magnetization
augmentation part 4.6282185 magnetization
free energy = -0.121952145721E+03 energy without entropy= -0.121895887464E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7836 2 -79.2890 3 -79.6743 4 -79.9038 5 -79.7741
6 -79.8714 7 -79.9830 8 -93.7510 9 -93.5871 10 -58.6020
11 -58.7109 12 -40.8666 13 -40.8733 14 -40.7879 15 -41.0581
16 -40.9059 17 -41.0129 18 -43.1222 19 -39.2766 20 -44.0424
21 -44.2668 22 -44.0030
E-fermi : -3.0723 XC(G=0): -2.7151 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1449 2.00000
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3 -24.2474 2.00000
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21 -8.7617 2.00000
22 -8.3329 2.00000
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24 -8.0246 2.00000
25 -7.7410 2.00000
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28 -6.9924 2.00000
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31 -6.5586 2.00000
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34 -5.8694 2.00000
35 -3.0786 1.05256
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40 1.2118 -0.00000
41 1.4317 -0.00000
42 1.7700 -0.00000
43 2.0283 -0.00000
44 2.1535 -0.00000
45 2.3016 0.00000
46 2.3701 0.00000
47 2.4238 0.00000
48 2.4865 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1454 2.00000
2 -24.7708 2.00000
3 -24.2478 2.00000
4 -24.0247 2.00000
5 -23.9706 2.00000
6 -23.7487 2.00000
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12 -12.2001 2.00000
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17 -10.1223 2.00000
18 -9.9261 2.00000
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20 -9.6656 2.00000
21 -8.7618 2.00000
22 -8.3341 2.00000
23 -8.1636 2.00000
24 -8.0244 2.00000
25 -7.7418 2.00000
26 -7.5148 2.00000
27 -7.2374 2.00000
28 -6.9932 2.00000
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34 -5.8753 2.00000
35 -3.0665 0.95094
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38 0.8170 -0.00000
39 1.1278 -0.00000
40 1.2687 -0.00000
41 1.6391 -0.00000
42 1.7166 -0.00000
43 1.8310 -0.00000
44 2.0241 -0.00000
45 2.0477 -0.00000
46 2.3256 0.00000
47 2.4567 0.00000
48 2.6632 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1455 2.00000
2 -24.7708 2.00000
3 -24.2478 2.00000
4 -24.0246 2.00000
5 -23.9705 2.00000
6 -23.7488 2.00000
7 -23.4167 2.00000
8 -16.0936 2.00000
9 -15.8060 2.00000
10 -13.5391 2.00000
11 -12.9701 2.00000
12 -12.1999 2.00000
13 -11.6792 2.00000
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15 -11.1519 2.00000
16 -10.8149 2.00000
17 -10.1221 2.00000
18 -9.9156 2.00000
19 -9.8133 2.00000
20 -9.6652 2.00000
21 -8.7635 2.00000
22 -8.3296 2.00000
23 -8.1638 2.00000
24 -8.0265 2.00000
25 -7.7427 2.00000
26 -7.5154 2.00000
27 -7.2350 2.00000
28 -6.9945 2.00000
29 -6.9055 2.00000
30 -6.7020 2.00000
31 -6.5610 2.00000
32 -6.4578 2.00000
33 -6.0236 2.00000
34 -5.8719 2.00000
35 -3.0792 1.05788
36 -0.1693 -0.00000
37 0.2322 -0.00000
38 0.9835 -0.00000
39 1.1695 -0.00000
40 1.3766 -0.00000
41 1.4976 -0.00000
42 1.7720 -0.00000
43 1.7812 -0.00000
44 1.8736 -0.00000
45 2.0638 -0.00000
46 2.3401 0.00000
47 2.4892 0.00000
48 2.6507 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1456 2.00000
2 -24.7708 2.00000
3 -24.2478 2.00000
4 -24.0246 2.00000
5 -23.9705 2.00000
6 -23.7487 2.00000
7 -23.4165 2.00000
8 -16.0935 2.00000
9 -15.8060 2.00000
10 -13.5395 2.00000
11 -12.9694 2.00000
12 -12.1999 2.00000
13 -11.6795 2.00000
14 -11.4550 2.00000
15 -11.1519 2.00000
16 -10.8149 2.00000
17 -10.1222 2.00000
18 -9.9155 2.00000
19 -9.8133 2.00000
20 -9.6655 2.00000
21 -8.7623 2.00000
22 -8.3336 2.00000
23 -8.1630 2.00000
24 -8.0254 2.00000
25 -7.7424 2.00000
26 -7.5131 2.00000
27 -7.2376 2.00000
28 -6.9931 2.00000
29 -6.9059 2.00000
30 -6.7036 2.00000
31 -6.5598 2.00000
32 -6.4571 2.00000
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34 -5.8701 2.00000
35 -3.0781 1.04840
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37 0.2645 -0.00000
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40 1.2142 -0.00000
41 1.4615 -0.00000
42 1.7690 -0.00000
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44 2.0168 -0.00000
45 2.0667 -0.00000
46 2.3938 0.00000
47 2.5550 0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1455 2.00000
2 -24.7707 2.00000
3 -24.2478 2.00000
4 -24.0247 2.00000
5 -23.9705 2.00000
6 -23.7487 2.00000
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17 -10.1223 2.00000
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19 -9.8030 2.00000
20 -9.6653 2.00000
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35 -3.0667 0.95207
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38 0.5756 -0.00000
39 0.9910 -0.00000
40 1.3472 -0.00000
41 1.5295 -0.00000
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44 1.9859 -0.00000
45 2.1654 -0.00000
46 2.3632 0.00000
47 2.5300 0.00000
48 2.6862 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1454 2.00000
2 -24.7708 2.00000
3 -24.2478 2.00000
4 -24.0247 2.00000
5 -23.9705 2.00000
6 -23.7488 2.00000
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16 -10.8147 2.00000
17 -10.1222 2.00000
18 -9.9156 2.00000
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21 -8.7635 2.00000
22 -8.3296 2.00000
23 -8.1636 2.00000
24 -8.0264 2.00000
25 -7.7429 2.00000
26 -7.5155 2.00000
27 -7.2347 2.00000
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34 -5.8719 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1453 2.00000
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3 -24.2477 2.00000
4 -24.0248 2.00000
5 -23.9706 2.00000
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17 -10.1224 2.00000
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20 -9.6654 2.00000
21 -8.7618 2.00000
22 -8.3340 2.00000
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35 -3.0659 0.94512
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44 2.0696 -0.00000
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48 2.6655 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1450 2.00000
2 -24.7704 2.00000
3 -24.2474 2.00000
4 -24.0245 2.00000
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31 -6.5644 2.00000
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34 -5.8758 2.00000
35 -3.0657 0.94379
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47 2.7589 0.00000
48 2.8828 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
13.693 -16.779 -0.038 0.004 0.053 0.048 -0.005 -0.067
-16.779 20.590 0.049 -0.005 -0.067 -0.061 0.007 0.085
-0.038 0.049 -10.336 -0.046 -0.046 12.780 0.062 0.062
0.004 -0.005 -0.046 -10.266 -0.034 0.062 12.685 0.045
0.053 -0.067 -0.046 -0.034 -10.313 0.062 0.045 12.749
0.048 -0.061 12.780 0.062 0.062 -15.722 -0.083 -0.083
-0.005 0.007 0.062 12.685 0.045 -0.083 -15.595 -0.061
-0.067 0.085 0.062 0.045 12.749 -0.083 -0.061 -15.680
total augmentation occupancy for first ion, spin component: 1
2.981 0.557 0.130 -0.014 -0.186 0.053 -0.006 -0.076
0.557 0.136 0.124 -0.012 -0.174 0.025 -0.002 -0.036
0.130 0.124 2.385 0.072 0.076 0.368 0.061 0.063
-0.014 -0.012 0.072 2.264 0.067 0.061 0.272 0.048
-0.186 -0.174 0.076 0.067 2.336 0.063 0.048 0.334
0.053 0.025 0.368 0.061 0.063 0.064 0.017 0.017
-0.006 -0.002 0.061 0.272 0.048 0.017 0.037 0.013
-0.076 -0.036 0.063 0.048 0.334 0.017 0.013 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130943
Edisp (eV): -0.46766
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 973.77195 956.35048 -115.78046 552.12236 333.82442 512.60264
Hartree 1972.51787 1955.92717 1094.75467 438.42825 237.93087 415.13866
E(xc) -301.70603 -301.87756 -302.69728 0.10987 0.40093 0.11269
Local -3759.65964 -3737.39882 -1834.36632 -986.71158 -556.06162 -927.17474
n-local -145.18292 -146.20751 -147.10225 2.04057 0.99301 2.13679
augment 36.68742 37.67050 39.51062 -0.31855 -1.02842 -0.17650
Kinetic 1201.17894 1212.73394 1243.13918 -6.39436 -16.83471 -2.79277
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16965 -0.01882 -0.05477 -0.10343 -0.01046 -0.12413
-------------------------------------------------------------------------------------
Total -5.53172 -5.79029 -5.56628 -0.82687 -0.78598 -0.27736
in kB -8.86280 -9.27708 -8.91817 -1.32479 -1.25928 -0.44438
external pressure = -9.02 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.196E+03 0.171E+03 -.314E+02 0.218E+03 -.186E+03 0.331E+02 -.217E+02 0.157E+02 -.156E+01 0.326E-03 0.353E-03 -.124E-02
0.112E+03 -.281E+03 0.622E+02 -.116E+03 0.318E+03 -.528E+02 0.387E+01 -.368E+02 -.933E+01 0.152E-02 0.225E-03 0.223E-03
-.148E+02 -.920E+01 -.312E+03 0.467E+02 -.802E+00 0.333E+03 -.319E+02 0.100E+02 -.213E+02 -.189E-04 0.935E-04 -.101E-02
-.230E+03 0.545E+02 0.599E+02 0.251E+03 -.766E+02 -.746E+02 -.217E+02 0.219E+02 0.147E+02 0.681E-04 0.313E-03 -.420E-03
0.216E+03 0.632E+02 -.205E+03 -.229E+03 -.290E+02 0.217E+03 0.138E+02 -.345E+02 -.119E+02 0.526E-03 0.472E-03 0.356E-03
-.160E+01 -.955E+02 0.191E+03 0.238E+02 0.118E+03 -.197E+03 -.222E+02 -.223E+02 0.581E+01 0.539E-03 -.681E-03 -.328E-03
-.634E+00 0.268E+03 0.108E+03 -.313E+02 -.285E+03 -.107E+03 0.322E+02 0.173E+02 -.103E+01 0.463E-03 -.829E-03 0.104E-02
-.582E+01 0.893E+02 0.136E+01 0.371E+01 -.891E+02 -.203E+01 0.227E+01 -.246E+00 0.673E+00 0.127E-03 -.316E-03 0.149E-05
-.379E+02 -.567E+01 -.398E+02 0.351E+02 0.896E+01 0.395E+02 0.289E+01 -.372E+01 0.150E+00 0.206E-03 -.189E-03 -.542E-03
-.107E+03 -.186E+03 -.476E+02 0.109E+03 0.193E+03 0.496E+02 -.202E+01 -.681E+01 -.195E+01 -.782E-04 -.365E-03 -.124E-03
0.177E+03 -.117E+02 0.150E+03 -.183E+03 0.115E+02 -.153E+03 0.662E+01 0.409E+00 0.312E+01 -.862E-04 0.116E-04 -.426E-03
0.151E+02 -.676E+02 0.234E+02 -.184E+02 0.709E+02 -.259E+02 0.352E+01 -.348E+01 0.255E+01 -.137E-04 -.118E-03 -.259E-04
-.688E+02 -.354E+02 0.109E+02 0.742E+02 0.366E+02 -.124E+02 -.543E+01 -.107E+01 0.157E+01 -.856E-04 -.151E-03 0.182E-04
-.153E+02 -.354E+02 -.712E+02 0.149E+02 0.359E+02 0.764E+02 0.596E+00 -.682E+00 -.549E+01 0.274E-04 -.102E-03 -.366E-04
0.259E+02 0.499E+02 0.607E+02 -.260E+02 -.547E+02 -.643E+02 0.110E+00 0.468E+01 0.332E+01 0.108E-04 0.382E-04 -.106E-03
0.735E+02 0.827E+00 -.146E+02 -.779E+02 -.109E+01 0.185E+02 0.436E+01 0.370E+00 -.376E+01 -.208E-04 0.119E-04 -.571E-04
0.286E+02 -.525E+02 0.552E+02 -.293E+02 0.569E+02 -.583E+02 0.672E+00 -.456E+01 0.320E+01 -.365E-04 0.285E-04 -.186E-03
0.436E+02 -.115E+02 0.730E+02 -.473E+02 0.795E+01 -.787E+02 0.364E+01 0.363E+01 0.578E+01 0.741E-04 -.765E-04 -.166E-03
-.381E+02 0.115E+02 0.462E+01 0.380E+02 -.117E+02 -.466E+01 0.293E-01 0.440E-01 0.392E-02 -.206E-04 -.593E-05 -.172E-04
0.499E+02 0.960E+02 -.468E+02 -.524E+02 -.103E+03 0.490E+02 0.252E+01 0.751E+01 -.222E+01 0.129E-03 0.138E-03 0.418E-05
-.842E+02 0.559E+02 0.488E+02 0.912E+02 -.586E+02 -.518E+02 -.711E+01 0.294E+01 0.311E+01 -.267E-03 0.807E-04 0.144E-03
0.870E+02 -.359E+02 -.633E+02 -.947E+02 0.385E+02 0.661E+02 0.751E+01 -.261E+01 -.265E+01 -.391E-03 0.874E-04 0.164E-03
-----------------------------------------------------------------------------------------------
0.276E+02 0.323E+02 0.172E+02 -.199E-12 -.291E-12 0.853E-13 -.276E+02 -.323E+02 -.172E+02 0.300E-02 -.980E-03 -.273E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64099 4.29944 5.14029 0.013652 0.075147 0.122891
4.87363 6.82508 4.87723 -0.151616 0.171477 0.023293
5.65811 5.95276 7.33985 -0.059071 0.047051 -0.075320
7.45704 6.33078 5.48772 -0.167068 -0.219088 -0.009069
3.04551 3.52647 5.62176 0.042315 -0.274990 0.079827
3.76551 4.76106 3.41033 0.097442 0.222807 -0.096159
4.43745 2.15925 3.84624 0.209413 0.013383 0.181515
4.25902 3.64756 4.52138 0.149354 -0.048811 -0.005765
5.88051 5.84474 5.71561 0.047911 -0.429657 -0.237746
7.70122 7.69571 5.89155 -0.045798 0.290757 0.086630
2.50130 4.64718 2.74157 -0.005893 0.237886 -0.130340
6.99662 8.38092 5.38085 0.141573 -0.099114 -0.021189
8.73497 7.90709 5.59204 0.049268 0.153129 0.034759
7.58193 7.82535 6.98555 0.088048 -0.147707 -0.165136
2.48936 3.75263 2.11090 0.024037 -0.170879 -0.213645
1.67757 4.57612 3.46281 -0.116439 0.100188 0.157430
2.37675 5.54630 2.11297 -0.028624 -0.155208 0.089041
4.42307 6.33525 4.14543 -0.073627 0.112654 0.065414
9.19256 5.79896 5.25302 -0.060723 -0.173410 -0.033796
2.76765 2.62671 5.86916 0.067077 0.175998 0.005027
5.28247 1.84172 3.48814 -0.073287 0.166266 0.062290
4.78122 6.25333 7.61960 -0.147946 -0.047879 0.080049
-----------------------------------------------------------------------------------
total drift: 0.017760 -0.013207 0.009195
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.4198062065 eV
energy without entropy= -122.3635479490 energy(sigma->0) = -122.40105345
d Force = 0.8332345E-02[ 0.682E-03, 0.160E-01] d Energy = 0.8510381E-02-0.178E-03
d Force =-0.4625128E+01[-0.456E+01,-0.469E+01] d Ewald =-0.4624760E+01-0.367E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1258553E-01 (-0.4617825E+00)
number of electron 68.9999800 magnetization
augmentation part 4.6293375 magnetization
free energy = -0.121964724288E+03 energy without entropy= -0.121908467791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7842718E-02 (-0.9295649E-02)
number of electron 68.9999800 magnetization
augmentation part 4.6300095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
0.9035
free energy = -0.121972567006E+03 energy without entropy= -0.121916309162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.5248623E-03 (-0.1765930E-03)
number of electron 68.9999800 magnetization
augmentation part 4.6295840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
1.0009 2.0242
free energy = -0.121972042144E+03 energy without entropy= -0.121915784728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7392440E-04 (-0.2064160E-03)
number of electron 68.9999800 magnetization
augmentation part 4.6290698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
2.1187 0.9109 0.7427
free energy = -0.121971968219E+03 energy without entropy= -0.121915711791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.5708014E-05 (-0.3794338E-04)
number of electron 68.9999800 magnetization
augmentation part 4.6291474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
2.3493 0.8431 0.9632 0.9632
free energy = -0.121971973927E+03 energy without entropy= -0.121915717240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1682683E-05 (-0.1660417E-04)
number of electron 68.9999800 magnetization
augmentation part 4.6292121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
2.3218 1.0371 1.0371 0.9447 0.9447
free energy = -0.121971975610E+03 energy without entropy= -0.121915718610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9440068E-05 (-0.1524997E-05)
number of electron 68.9999800 magnetization
augmentation part 4.6292121 magnetization
free energy = -0.121971985050E+03 energy without entropy= -0.121915728112E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8370 2 -79.2651 3 -79.6533 4 -79.8836 5 -79.7632
6 -79.8852 7 -79.9938 8 -93.7788 9 -93.5654 10 -58.5805
11 -58.7187 12 -40.9040 13 -40.8741 14 -40.8272 15 -41.0592
16 -40.9128 17 -41.0937 18 -43.0925 19 -39.2654 20 -44.0852
21 -44.2948 22 -43.9421
E-fermi : -3.0661 XC(G=0): -2.7139 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1534 2.00000
2 -24.7531 2.00000
3 -24.2591 2.00000
4 -24.0024 2.00000
5 -23.9756 2.00000
6 -23.7516 2.00000
7 -23.4199 2.00000
8 -16.1191 2.00000
9 -15.8203 2.00000
10 -13.5543 2.00000
11 -12.9598 2.00000
12 -12.1936 2.00000
13 -11.6528 2.00000
14 -11.4878 2.00000
15 -11.1591 2.00000
16 -10.8045 2.00000
17 -10.1519 2.00000
18 -9.9165 2.00000
19 -9.8052 2.00000
20 -9.6725 2.00000
21 -8.7914 2.00000
22 -8.3485 2.00000
23 -8.1698 2.00000
24 -8.0089 2.00000
25 -7.7360 2.00000
26 -7.5375 2.00000
27 -7.2408 2.00000
28 -6.9939 2.00000
29 -6.9018 2.00000
30 -6.7032 2.00000
31 -6.5662 2.00000
32 -6.4428 2.00000
33 -6.0354 2.00000
34 -5.8627 2.00000
35 -3.0724 1.05275
36 -0.3410 -0.00000
37 0.6848 -0.00000
38 0.9584 -0.00000
39 0.9889 -0.00000
40 1.2201 -0.00000
41 1.4170 -0.00000
42 1.7730 -0.00000
43 2.0222 -0.00000
44 2.1688 -0.00000
45 2.2997 0.00000
46 2.3697 0.00000
47 2.4392 0.00000
48 2.4842 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1538 2.00000
2 -24.7535 2.00000
3 -24.2596 2.00000
4 -24.0030 2.00000
5 -23.9761 2.00000
6 -23.7521 2.00000
7 -23.4205 2.00000
8 -16.1194 2.00000
9 -15.8205 2.00000
10 -13.5544 2.00000
11 -12.9605 2.00000
12 -12.1945 2.00000
13 -11.6532 2.00000
14 -11.4886 2.00000
15 -11.1596 2.00000
16 -10.8050 2.00000
17 -10.1523 2.00000
18 -9.9271 2.00000
19 -9.7959 2.00000
20 -9.6732 2.00000
21 -8.7916 2.00000
22 -8.3497 2.00000
23 -8.1711 2.00000
24 -8.0087 2.00000
25 -7.7367 2.00000
26 -7.5402 2.00000
27 -7.2412 2.00000
28 -6.9948 2.00000
29 -6.8993 2.00000
30 -6.7050 2.00000
31 -6.5702 2.00000
32 -6.4420 2.00000
33 -6.0356 2.00000
34 -5.8681 2.00000
35 -3.0603 0.95066
36 -0.2864 -0.00000
37 0.4601 -0.00000
38 0.8232 -0.00000
39 1.1329 -0.00000
40 1.2830 -0.00000
41 1.6290 -0.00000
42 1.7196 -0.00000
43 1.8351 -0.00000
44 2.0344 -0.00000
45 2.0625 -0.00000
46 2.3342 0.00000
47 2.4327 0.00000
48 2.6562 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1540 2.00000
2 -24.7535 2.00000
3 -24.2596 2.00000
4 -24.0029 2.00000
5 -23.9761 2.00000
6 -23.7521 2.00000
7 -23.4205 2.00000
8 -16.1194 2.00000
9 -15.8205 2.00000
10 -13.5543 2.00000
11 -12.9610 2.00000
12 -12.1943 2.00000
13 -11.6533 2.00000
14 -11.4885 2.00000
15 -11.1597 2.00000
16 -10.8051 2.00000
17 -10.1522 2.00000
18 -9.9169 2.00000
19 -9.8058 2.00000
20 -9.6729 2.00000
21 -8.7932 2.00000
22 -8.3453 2.00000
23 -8.1707 2.00000
24 -8.0111 2.00000
25 -7.7378 2.00000
26 -7.5407 2.00000
27 -7.2389 2.00000
28 -6.9959 2.00000
29 -6.9027 2.00000
30 -6.7031 2.00000
31 -6.5690 2.00000
32 -6.4443 2.00000
33 -6.0361 2.00000
34 -5.8649 2.00000
35 -3.0730 1.05825
36 -0.1664 -0.00000
37 0.2421 -0.00000
38 1.0116 -0.00000
39 1.1602 -0.00000
40 1.3672 -0.00000
41 1.5050 -0.00000
42 1.7729 -0.00000
43 1.7802 -0.00000
44 1.8770 -0.00000
45 2.0664 -0.00000
46 2.3354 0.00000
47 2.4750 0.00000
48 2.6630 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1541 2.00000
2 -24.7535 2.00000
3 -24.2596 2.00000
4 -24.0029 2.00000
5 -23.9761 2.00000
6 -23.7521 2.00000
7 -23.4203 2.00000
8 -16.1193 2.00000
9 -15.8205 2.00000
10 -13.5546 2.00000
11 -12.9603 2.00000
12 -12.1942 2.00000
13 -11.6535 2.00000
14 -11.4885 2.00000
15 -11.1596 2.00000
16 -10.8050 2.00000
17 -10.1524 2.00000
18 -9.9168 2.00000
19 -9.8058 2.00000
20 -9.6731 2.00000
21 -8.7921 2.00000
22 -8.3491 2.00000
23 -8.1705 2.00000
24 -8.0097 2.00000
25 -7.7373 2.00000
26 -7.5386 2.00000
27 -7.2414 2.00000
28 -6.9947 2.00000
29 -6.9030 2.00000
30 -6.7046 2.00000
31 -6.5675 2.00000
32 -6.4439 2.00000
33 -6.0365 2.00000
34 -5.8634 2.00000
35 -3.0719 1.04847
36 -0.1710 -0.00000
37 0.2626 -0.00000
38 1.0300 -0.00000
39 1.1732 -0.00000
40 1.2079 -0.00000
41 1.4466 -0.00000
42 1.7618 -0.00000
43 1.8148 -0.00000
44 2.0261 -0.00000
45 2.0760 -0.00000
46 2.4019 0.00000
47 2.5485 0.00000
48 2.6703 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1539 2.00000
2 -24.7534 2.00000
3 -24.2596 2.00000
4 -24.0031 2.00000
5 -23.9761 2.00000
6 -23.7521 2.00000
7 -23.4203 2.00000
8 -16.1194 2.00000
9 -15.8204 2.00000
10 -13.5540 2.00000
11 -12.9611 2.00000
12 -12.1944 2.00000
13 -11.6530 2.00000
14 -11.4885 2.00000
15 -11.1596 2.00000
16 -10.8048 2.00000
17 -10.1523 2.00000
18 -9.9267 2.00000
19 -9.7960 2.00000
20 -9.6729 2.00000
21 -8.7928 2.00000
22 -8.3456 2.00000
23 -8.1712 2.00000
24 -8.0100 2.00000
25 -7.7375 2.00000
26 -7.5425 2.00000
27 -7.2384 2.00000
28 -6.9957 2.00000
29 -6.8992 2.00000
30 -6.7038 2.00000
31 -6.5720 2.00000
32 -6.4422 2.00000
33 -6.0355 2.00000
34 -5.8692 2.00000
35 -3.0605 0.95195
36 -0.0966 -0.00000
37 0.3487 -0.00000
38 0.5925 -0.00000
39 0.9859 -0.00000
40 1.3574 -0.00000
41 1.5172 -0.00000
42 1.7577 -0.00000
43 1.9479 -0.00000
44 1.9891 -0.00000
45 2.1734 -0.00000
46 2.3602 0.00000
47 2.5124 0.00000
48 2.6832 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1538 2.00000
2 -24.7535 2.00000
3 -24.2596 2.00000
4 -24.0030 2.00000
5 -23.9761 2.00000
6 -23.7522 2.00000
7 -23.4203 2.00000
8 -16.1193 2.00000
9 -15.8205 2.00000
10 -13.5542 2.00000
11 -12.9608 2.00000
12 -12.1943 2.00000
13 -11.6534 2.00000
14 -11.4887 2.00000
15 -11.1597 2.00000
16 -10.8049 2.00000
17 -10.1523 2.00000
18 -9.9169 2.00000
19 -9.8056 2.00000
20 -9.6728 2.00000
21 -8.7932 2.00000
22 -8.3453 2.00000
23 -8.1706 2.00000
24 -8.0110 2.00000
25 -7.7380 2.00000
26 -7.5408 2.00000
27 -7.2387 2.00000
28 -6.9957 2.00000
29 -6.9026 2.00000
30 -6.7034 2.00000
31 -6.5691 2.00000
32 -6.4441 2.00000
33 -6.0360 2.00000
34 -5.8649 2.00000
35 -3.0720 1.04944
36 -0.0520 -0.00000
37 0.3844 -0.00000
38 0.7210 -0.00000
39 0.7791 -0.00000
40 1.3309 -0.00000
41 1.4679 -0.00000
42 1.7340 -0.00000
43 2.0120 -0.00000
44 2.1341 -0.00000
45 2.1582 -0.00000
46 2.2418 -0.00000
47 2.4966 0.00000
48 2.6639 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1538 2.00000
2 -24.7535 2.00000
3 -24.2595 2.00000
4 -24.0031 2.00000
5 -23.9761 2.00000
6 -23.7521 2.00000
7 -23.4204 2.00000
8 -16.1194 2.00000
9 -15.8205 2.00000
10 -13.5543 2.00000
11 -12.9605 2.00000
12 -12.1943 2.00000
13 -11.6532 2.00000
14 -11.4887 2.00000
15 -11.1595 2.00000
16 -10.8048 2.00000
17 -10.1524 2.00000
18 -9.9270 2.00000
19 -9.7960 2.00000
20 -9.6731 2.00000
21 -8.7915 2.00000
22 -8.3496 2.00000
23 -8.1711 2.00000
24 -8.0086 2.00000
25 -7.7371 2.00000
26 -7.5402 2.00000
27 -7.2411 2.00000
28 -6.9944 2.00000
29 -6.8990 2.00000
30 -6.7051 2.00000
31 -6.5704 2.00000
32 -6.4422 2.00000
33 -6.0355 2.00000
34 -5.8681 2.00000
35 -3.0596 0.94487
36 -0.1353 -0.00000
37 0.3963 -0.00000
38 0.7222 -0.00000
39 0.8941 -0.00000
40 1.2191 -0.00000
41 1.5649 -0.00000
42 1.6953 -0.00000
43 1.9186 -0.00000
44 2.0668 -0.00000
45 2.1989 -0.00000
46 2.3497 0.00000
47 2.4129 0.00000
48 2.6844 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1535 2.00000
2 -24.7531 2.00000
3 -24.2591 2.00000
4 -24.0028 2.00000
5 -23.9757 2.00000
6 -23.7516 2.00000
7 -23.4199 2.00000
8 -16.1193 2.00000
9 -15.8202 2.00000
10 -13.5536 2.00000
11 -12.9607 2.00000
12 -12.1938 2.00000
13 -11.6525 2.00000
14 -11.4883 2.00000
15 -11.1592 2.00000
16 -10.8042 2.00000
17 -10.1521 2.00000
18 -9.9263 2.00000
19 -9.7956 2.00000
20 -9.6724 2.00000
21 -8.7922 2.00000
22 -8.3449 2.00000
23 -8.1706 2.00000
24 -8.0093 2.00000
25 -7.7372 2.00000
26 -7.5421 2.00000
27 -7.2375 2.00000
28 -6.9948 2.00000
29 -6.8983 2.00000
30 -6.7033 2.00000
31 -6.5712 2.00000
32 -6.4416 2.00000
33 -6.0345 2.00000
34 -5.8683 2.00000
35 -3.0595 0.94361
36 0.0155 -0.00000
37 0.4745 -0.00000
38 0.6894 -0.00000
39 0.8923 -0.00000
40 1.0238 -0.00000
41 1.1472 -0.00000
42 1.3680 -0.00000
43 1.6257 -0.00000
44 2.2894 0.00000
45 2.4988 0.00000
46 2.6768 0.00000
47 2.7637 0.00000
48 2.8940 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
13.701 -16.789 -0.039 0.003 0.053 0.049 -0.004 -0.067
-16.789 20.603 0.049 -0.004 -0.068 -0.062 0.005 0.085
-0.039 0.049 -10.347 -0.047 -0.046 12.795 0.063 0.062
0.003 -0.004 -0.047 -10.276 -0.034 0.063 12.699 0.045
0.053 -0.068 -0.046 -0.034 -10.323 0.062 0.045 12.762
0.049 -0.062 12.795 0.063 0.062 -15.743 -0.084 -0.084
-0.004 0.005 0.063 12.699 0.045 -0.084 -15.614 -0.061
-0.067 0.085 0.062 0.045 12.762 -0.084 -0.061 -15.699
total augmentation occupancy for first ion, spin component: 1
2.990 0.562 0.134 -0.011 -0.187 0.055 -0.004 -0.076
0.562 0.138 0.125 -0.010 -0.174 0.025 -0.002 -0.036
0.134 0.125 2.395 0.075 0.078 0.371 0.062 0.063
-0.011 -0.010 0.075 2.268 0.068 0.062 0.273 0.048
-0.187 -0.174 0.078 0.068 2.339 0.063 0.048 0.335
0.055 0.025 0.371 0.062 0.063 0.065 0.017 0.017
-0.004 -0.002 0.062 0.273 0.048 0.017 0.037 0.013
-0.076 -0.036 0.063 0.048 0.335 0.017 0.013 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130943
Edisp (eV): -0.46726
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 975.24395 963.30892 -122.32593 552.08691 332.57061 509.39756
Hartree 1973.95364 1961.13067 1089.79503 437.08063 237.11460 413.40379
E(xc) -301.74369 -301.93818 -302.73822 0.11290 0.39067 0.10212
Local -3762.53337 -3749.47596 -1822.81173 -984.65866 -554.32259 -922.57048
n-local -145.30517 -146.08785 -147.37301 2.05777 1.12253 2.15611
augment 36.68151 37.66332 39.52520 -0.35205 -1.01965 -0.15021
Kinetic 1201.12629 1213.09495 1243.60747 -6.85174 -16.61036 -2.34876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.17046 -0.03004 -0.05540 -0.10067 -0.01102 -0.12330
-------------------------------------------------------------------------------------
Total -5.71695 -5.30384 -5.34627 -0.62491 -0.76521 -0.13319
in kB -9.15957 -8.49769 -8.56567 -1.00122 -1.22600 -0.21339
external pressure = -8.74 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.196E+03 0.171E+03 -.294E+02 0.217E+03 -.187E+03 0.309E+02 -.218E+02 0.158E+02 -.134E+01 0.219E-02 0.649E-02 -.781E-02
0.111E+03 -.281E+03 0.622E+02 -.115E+03 0.318E+03 -.527E+02 0.319E+01 -.368E+02 -.947E+01 -.500E-02 -.669E-02 -.351E-02
-.139E+02 -.103E+02 -.312E+03 0.456E+02 0.952E+00 0.334E+03 -.319E+02 0.942E+01 -.210E+02 -.203E-02 -.931E-02 -.796E-03
-.231E+03 0.541E+02 0.599E+02 0.252E+03 -.760E+02 -.745E+02 -.217E+02 0.218E+02 0.146E+02 -.140E-02 -.780E-02 -.193E-02
0.215E+03 0.626E+02 -.205E+03 -.229E+03 -.280E+02 0.216E+03 0.137E+02 -.346E+02 -.120E+02 -.453E-03 0.228E-02 0.222E-03
-.137E+01 -.941E+02 0.191E+03 0.235E+02 0.117E+03 -.197E+03 -.221E+02 -.223E+02 0.587E+01 -.393E-02 -.660E-03 -.123E-01
-.724E+00 0.268E+03 0.105E+03 -.312E+02 -.286E+03 -.103E+03 0.320E+02 0.181E+02 -.223E+01 0.766E-02 0.205E-02 -.151E-02
-.479E+01 0.891E+02 0.266E+01 0.270E+01 -.890E+02 -.330E+01 0.208E+01 -.272E+00 0.701E+00 -.231E-02 0.136E-02 -.595E-02
-.376E+02 -.650E+01 -.394E+02 0.348E+02 0.969E+01 0.391E+02 0.279E+01 -.328E+01 0.126E+00 -.217E-03 -.688E-02 0.150E-02
-.108E+03 -.186E+03 -.474E+02 0.110E+03 0.192E+03 0.494E+02 -.198E+01 -.687E+01 -.198E+01 0.269E-02 -.318E-02 0.201E-03
0.176E+03 -.116E+02 0.150E+03 -.183E+03 0.113E+02 -.153E+03 0.664E+01 0.247E+00 0.320E+01 0.221E-03 0.166E-02 -.538E-02
0.152E+02 -.678E+02 0.235E+02 -.187E+02 0.713E+02 -.261E+02 0.360E+01 -.350E+01 0.259E+01 0.105E-02 -.622E-03 -.162E-03
-.689E+02 -.353E+02 0.109E+02 0.743E+02 0.365E+02 -.124E+02 -.544E+01 -.106E+01 0.157E+01 0.891E-03 -.591E-03 -.286E-03
-.154E+02 -.353E+02 -.716E+02 0.148E+02 0.359E+02 0.771E+02 0.625E+00 -.663E+00 -.557E+01 0.732E-03 -.786E-03 0.289E-03
0.257E+02 0.501E+02 0.605E+02 -.258E+02 -.548E+02 -.639E+02 0.971E-01 0.469E+01 0.328E+01 0.381E-03 0.859E-03 -.390E-03
0.733E+02 0.100E+01 -.148E+02 -.778E+02 -.127E+01 0.187E+02 0.434E+01 0.390E+00 -.378E+01 0.827E-03 0.369E-03 -.169E-02
0.287E+02 -.526E+02 0.555E+02 -.295E+02 0.573E+02 -.587E+02 0.694E+00 -.465E+01 0.328E+01 0.120E-03 -.115E-02 0.171E-04
0.452E+02 -.119E+02 0.722E+02 -.489E+02 0.851E+01 -.778E+02 0.372E+01 0.356E+01 0.572E+01 -.210E-02 -.282E-02 -.264E-02
-.380E+02 0.117E+02 0.461E+01 0.379E+02 -.119E+02 -.464E+01 0.305E-01 0.426E-01 0.338E-02 0.102E-02 -.287E-03 -.636E-03
0.500E+02 0.966E+02 -.466E+02 -.525E+02 -.104E+03 0.489E+02 0.254E+01 0.766E+01 -.221E+01 -.668E-04 0.168E-02 -.622E-03
-.843E+02 0.547E+02 0.504E+02 0.915E+02 -.574E+02 -.536E+02 -.716E+01 0.283E+01 0.327E+01 -.761E-03 0.152E-02 -.111E-02
0.868E+02 -.348E+02 -.637E+02 -.942E+02 0.372E+02 0.664E+02 0.742E+01 -.248E+01 -.268E+01 0.827E-03 -.184E-02 0.585E-03
-----------------------------------------------------------------------------------------------
0.285E+02 0.320E+02 0.181E+02 0.284E-13 0.135E-12 -.711E-13 -.285E+02 -.319E+02 -.181E+02 0.333E-03 -.243E-01 -.439E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64413 4.30668 5.13564 -0.012964 -0.115516 0.061021
4.87252 6.83430 4.87923 -0.160027 0.059491 -0.014210
5.65375 5.95527 7.33371 -0.214219 0.077463 0.052638
7.45441 6.32843 5.48576 -0.125493 -0.205882 -0.015724
3.04856 3.52593 5.62554 0.214840 -0.026983 -0.074221
3.76747 4.76241 3.40871 0.091676 0.213297 -0.096194
4.44725 2.15268 3.86309 0.116337 0.138592 0.217172
4.26417 3.65069 4.52073 -0.029881 -0.138444 0.048759
5.87871 5.84176 5.71149 0.019142 -0.100923 -0.210261
7.70145 7.69432 5.89033 0.025700 0.111342 -0.000114
2.50125 4.65212 2.73942 0.045264 -0.037275 0.027238
6.99687 8.37225 5.38216 0.056444 0.027468 -0.099966
8.73537 7.90422 5.59090 0.047289 0.154959 0.032456
7.57994 7.81845 6.97892 0.087087 -0.110778 0.003656
2.49104 3.75339 2.11267 0.006956 -0.129299 -0.211350
1.67992 4.57791 3.46361 -0.115340 0.112865 0.142768
2.37650 5.54445 2.11391 -0.039355 0.024834 -0.030188
4.40751 6.34980 4.15088 0.000898 0.139537 0.126474
9.18782 5.78247 5.24975 -0.068137 -0.163518 -0.031552
2.77437 2.62839 5.86694 0.002659 -0.040370 0.065586
5.28915 1.85185 3.48897 0.019790 0.113798 0.012525
4.77228 6.24662 7.62168 0.031333 -0.104657 -0.006511
-----------------------------------------------------------------------------------
total drift: 0.007188 -0.006384 0.019102
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.4392489273 eV
energy without entropy= -122.3829919892 energy(sigma->0) = -122.42049661
d Force = 0.1945101E-01[ 0.128E-01, 0.261E-01] d Energy = 0.1944272E-01 0.829E-05
d Force =-0.1885056E+01[-0.182E+01,-0.195E+01] d Ewald =-0.1884977E+01-0.791E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.019443 1 .order -0.019451 -0.026086 -0.012816
(g-gl).g = 0.582E-01 g.g = 0.607E-01 gl.gl = 0.642E-01
g(Force) = 0.607E-01 g(Stress)= 0.000E+00 ortho = 0.154E-02
gamma = 0.90570
trial = 0.42036
opt step = 0.82637 (harmonic = 0.82637) maximal distance =0.03312239
next E = -122.445447 (d E = -0.02564)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3226490E-03 (-0.4314372E+00)
number of electron 68.9999814 magnetization
augmentation part 4.6300007 magnetization
free energy = -0.121971652961E+03 energy without entropy= -0.121915397826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.7337340E-02 (-0.8744305E-02)
number of electron 68.9999814 magnetization
augmentation part 4.6306825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9070
0.9070
free energy = -0.121978990301E+03 energy without entropy= -0.121922733795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.4969319E-03 (-0.1673013E-03)
number of electron 68.9999814 magnetization
augmentation part 4.6302722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
1.0024 2.0076
free energy = -0.121978493370E+03 energy without entropy= -0.121922237305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.6612932E-04 (-0.1905132E-03)
number of electron 68.9999814 magnetization
augmentation part 4.6297799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
2.1110 0.9038 0.7623
free energy = -0.121978427240E+03 energy without entropy= -0.121922172139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1489448E-04 (-0.3496206E-04)
number of electron 68.9999814 magnetization
augmentation part 4.6298407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
2.3567 0.8372 0.9812 0.9812
free energy = -0.121978442135E+03 energy without entropy= -0.121922186796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1538961E-04 (-0.1590037E-04)
number of electron 68.9999814 magnetization
augmentation part 4.6299042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
2.3221 1.0442 1.0442 0.9436 0.9436
free energy = -0.121978457524E+03 energy without entropy= -0.121922201900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1802438E-04 (-0.1484987E-05)
number of electron 68.9999814 magnetization
augmentation part 4.6299301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
2.4530 1.6292 1.0055 1.0055 0.7882 1.1000
free energy = -0.121978475549E+03 energy without entropy= -0.121922220004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3130544E-04 (-0.1599566E-05)
number of electron 68.9999814 magnetization
augmentation part 4.6299441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
2.5680 1.5786 1.5786 0.9626 0.9626 0.9936 0.8260
free energy = -0.121978506854E+03 energy without entropy= -0.121922251403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2653808E-04 (-0.4303571E-06)
number of electron 68.9999814 magnetization
augmentation part 4.6299131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
2.6753 2.1561 1.0014 1.0014 1.2070 1.2070 0.9790 0.8347
free energy = -0.121978533392E+03 energy without entropy= -0.121922277910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2336685E-04 (-0.4343617E-06)
number of electron 68.9999814 magnetization
augmentation part 4.6299236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
2.8656 2.2274 1.4970 1.4970 0.9752 0.9752 1.0110 0.8419 0.8419
free energy = -0.121978556759E+03 energy without entropy= -0.121922301268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1697196E-04 (-0.3672990E-06)
number of electron 68.9999814 magnetization
augmentation part 4.6299445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
4.1826 2.5069 1.5483 1.5483 0.9893 0.9893 0.9588 0.9588 0.8254 0.8254
free energy = -0.121978573731E+03 energy without entropy= -0.121922318295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5201150E-05 (-0.1089349E-06)
number of electron 68.9999814 magnetization
augmentation part 4.6299445 magnetization
free energy = -0.121978578932E+03 energy without entropy= -0.121922323519E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8878 2 -79.2375 3 -79.6337 4 -79.8609 5 -79.7544
6 -79.9030 7 -80.0054 8 -93.8076 9 -93.5428 10 -58.5560
11 -58.7331 12 -40.9349 13 -40.8700 14 -40.8606 15 -41.0687
16 -40.9266 17 -41.1831 18 -43.0589 19 -39.2531 20 -44.1285
21 -44.3183 22 -43.8810
E-fermi : -3.0589 XC(G=0): -2.7212 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1648 2.00000
2 -24.7355 2.00000
3 -24.2725 2.00000
4 -23.9916 2.00000
5 -23.9763 2.00000
6 -23.7579 2.00000
7 -23.4060 2.00000
8 -16.1505 2.00000
9 -15.8305 2.00000
10 -13.5690 2.00000
11 -12.9482 2.00000
12 -12.1874 2.00000
13 -11.6245 2.00000
14 -11.5192 2.00000
15 -11.1704 2.00000
16 -10.7917 2.00000
17 -10.1858 2.00000
18 -9.9227 2.00000
19 -9.7963 2.00000
20 -9.6755 2.00000
21 -8.8218 2.00000
22 -8.3660 2.00000
23 -8.1808 2.00000
24 -7.9923 2.00000
25 -7.7303 2.00000
26 -7.5626 2.00000
27 -7.2413 2.00000
28 -6.9932 2.00000
29 -6.9013 2.00000
30 -6.7018 2.00000
31 -6.5782 2.00000
32 -6.4219 2.00000
33 -6.0512 2.00000
34 -5.8515 2.00000
35 -3.0651 1.05297
36 -0.3451 -0.00000
37 0.6822 -0.00000
38 0.9515 -0.00000
39 0.9945 -0.00000
40 1.2227 -0.00000
41 1.4120 -0.00000
42 1.7726 -0.00000
43 2.0137 -0.00000
44 2.1559 -0.00000
45 2.2980 0.00000
46 2.3755 0.00000
47 2.4380 0.00000
48 2.4835 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1652 2.00000
2 -24.7359 2.00000
3 -24.2729 2.00000
4 -23.9922 2.00000
5 -23.9768 2.00000
6 -23.7584 2.00000
7 -23.4067 2.00000
8 -16.1508 2.00000
9 -15.8307 2.00000
10 -13.5692 2.00000
11 -12.9489 2.00000
12 -12.1884 2.00000
13 -11.6249 2.00000
14 -11.5199 2.00000
15 -11.1708 2.00000
16 -10.7923 2.00000
17 -10.1862 2.00000
18 -9.9325 2.00000
19 -9.7879 2.00000
20 -9.6761 2.00000
21 -8.8219 2.00000
22 -8.3671 2.00000
23 -8.1821 2.00000
24 -7.9920 2.00000
25 -7.7310 2.00000
26 -7.5652 2.00000
27 -7.2417 2.00000
28 -6.9941 2.00000
29 -6.8989 2.00000
30 -6.7039 2.00000
31 -6.5814 2.00000
32 -6.4216 2.00000
33 -6.0519 2.00000
34 -5.8565 2.00000
35 -3.0530 0.95032
36 -0.2908 -0.00000
37 0.4576 -0.00000
38 0.8212 -0.00000
39 1.1370 -0.00000
40 1.2840 -0.00000
41 1.6251 -0.00000
42 1.7160 -0.00000
43 1.8364 -0.00000
44 2.0331 -0.00000
45 2.0458 -0.00000
46 2.3314 0.00000
47 2.4152 0.00000
48 2.6556 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1653 2.00000
2 -24.7359 2.00000
3 -24.2729 2.00000
4 -23.9922 2.00000
5 -23.9767 2.00000
6 -23.7585 2.00000
7 -23.4067 2.00000
8 -16.1508 2.00000
9 -15.8307 2.00000
10 -13.5690 2.00000
11 -12.9494 2.00000
12 -12.1882 2.00000
13 -11.6249 2.00000
14 -11.5199 2.00000
15 -11.1710 2.00000
16 -10.7923 2.00000
17 -10.1862 2.00000
18 -9.9231 2.00000
19 -9.7969 2.00000
20 -9.6759 2.00000
21 -8.8236 2.00000
22 -8.3629 2.00000
23 -8.1812 2.00000
24 -7.9946 2.00000
25 -7.7323 2.00000
26 -7.5656 2.00000
27 -7.2395 2.00000
28 -6.9951 2.00000
29 -6.9022 2.00000
30 -6.7017 2.00000
31 -6.5811 2.00000
32 -6.4233 2.00000
33 -6.0523 2.00000
34 -5.8534 2.00000
35 -3.0658 1.05857
36 -0.1680 -0.00000
37 0.2367 -0.00000
38 1.0084 -0.00000
39 1.1595 -0.00000
40 1.3573 -0.00000
41 1.5078 -0.00000
42 1.7678 -0.00000
43 1.7903 -0.00000
44 1.8720 -0.00000
45 2.0581 -0.00000
46 2.3357 0.00000
47 2.4759 0.00000
48 2.6609 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1654 2.00000
2 -24.7359 2.00000
3 -24.2729 2.00000
4 -23.9921 2.00000
5 -23.9768 2.00000
6 -23.7585 2.00000
7 -23.4065 2.00000
8 -16.1507 2.00000
9 -15.8307 2.00000
10 -13.5694 2.00000
11 -12.9488 2.00000
12 -12.1881 2.00000
13 -11.6252 2.00000
14 -11.5199 2.00000
15 -11.1709 2.00000
16 -10.7922 2.00000
17 -10.1863 2.00000
18 -9.9230 2.00000
19 -9.7969 2.00000
20 -9.6761 2.00000
21 -8.8224 2.00000
22 -8.3666 2.00000
23 -8.1815 2.00000
24 -7.9931 2.00000
25 -7.7316 2.00000
26 -7.5637 2.00000
27 -7.2420 2.00000
28 -6.9940 2.00000
29 -6.9025 2.00000
30 -6.7033 2.00000
31 -6.5795 2.00000
32 -6.4230 2.00000
33 -6.0523 2.00000
34 -5.8523 2.00000
35 -3.0646 1.04865
36 -0.1737 -0.00000
37 0.2569 -0.00000
38 1.0250 -0.00000
39 1.1842 -0.00000
40 1.2058 -0.00000
41 1.4392 -0.00000
42 1.7610 -0.00000
43 1.8089 -0.00000
44 2.0292 -0.00000
45 2.0672 -0.00000
46 2.4077 0.00000
47 2.5361 0.00000
48 2.6592 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1653 2.00000
2 -24.7358 2.00000
3 -24.2729 2.00000
4 -23.9924 2.00000
5 -23.9767 2.00000
6 -23.7585 2.00000
7 -23.4065 2.00000
8 -16.1508 2.00000
9 -15.8307 2.00000
10 -13.5687 2.00000
11 -12.9495 2.00000
12 -12.1883 2.00000
13 -11.6246 2.00000
14 -11.5199 2.00000
15 -11.1708 2.00000
16 -10.7922 2.00000
17 -10.1861 2.00000
18 -9.9322 2.00000
19 -9.7880 2.00000
20 -9.6759 2.00000
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39 0.9870 -0.00000
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41 1.5055 -0.00000
42 1.7575 -0.00000
43 1.9521 -0.00000
44 1.9906 -0.00000
45 2.1701 -0.00000
46 2.3453 0.00000
47 2.5043 0.00000
48 2.6796 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1652 2.00000
2 -24.7359 2.00000
3 -24.2729 2.00000
4 -23.9923 2.00000
5 -23.9767 2.00000
6 -23.7585 2.00000
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8 -16.1507 2.00000
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13 -11.6250 2.00000
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18 -9.9231 2.00000
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20 -9.6758 2.00000
21 -8.8236 2.00000
22 -8.3629 2.00000
23 -8.1812 2.00000
24 -7.9945 2.00000
25 -7.7325 2.00000
26 -7.5657 2.00000
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28 -6.9950 2.00000
29 -6.9021 2.00000
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31 -6.5812 2.00000
32 -6.4231 2.00000
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35 -3.0647 1.04971
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38 0.7068 -0.00000
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41 1.4625 -0.00000
42 1.7383 -0.00000
43 2.0090 -0.00000
44 2.1347 -0.00000
45 2.1598 -0.00000
46 2.2437 -0.00000
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48 2.6605 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1652 2.00000
2 -24.7359 2.00000
3 -24.2728 2.00000
4 -23.9924 2.00000
5 -23.9767 2.00000
6 -23.7584 2.00000
7 -23.4066 2.00000
8 -16.1508 2.00000
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14 -11.5201 2.00000
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19 -9.7879 2.00000
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22 -8.3670 2.00000
23 -8.1821 2.00000
24 -7.9920 2.00000
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27 -7.2415 2.00000
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29 -6.8986 2.00000
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31 -6.5817 2.00000
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34 -5.8565 2.00000
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41 1.5616 -0.00000
42 1.6986 -0.00000
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44 2.0511 -0.00000
45 2.1923 -0.00000
46 2.3432 0.00000
47 2.4079 0.00000
48 2.6850 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1648 2.00000
2 -24.7355 2.00000
3 -24.2725 2.00000
4 -23.9921 2.00000
5 -23.9763 2.00000
6 -23.7579 2.00000
7 -23.4061 2.00000
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10 -13.5684 2.00000
11 -12.9491 2.00000
12 -12.1877 2.00000
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14 -11.5197 2.00000
15 -11.1704 2.00000
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17 -10.1860 2.00000
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19 -9.7876 2.00000
20 -9.6753 2.00000
21 -8.8226 2.00000
22 -8.3625 2.00000
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25 -7.7318 2.00000
26 -7.5668 2.00000
27 -7.2380 2.00000
28 -6.9941 2.00000
29 -6.8979 2.00000
30 -6.7022 2.00000
31 -6.5826 2.00000
32 -6.4211 2.00000
33 -6.0511 2.00000
34 -5.8564 2.00000
35 -3.0522 0.94341
36 0.0139 -0.00000
37 0.4728 -0.00000
38 0.6836 -0.00000
39 0.8878 -0.00000
40 1.0166 -0.00000
41 1.1473 -0.00000
42 1.3643 -0.00000
43 1.6269 -0.00000
44 2.2997 0.00000
45 2.4802 0.00000
46 2.6733 0.00000
47 2.7620 0.00000
48 2.8894 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
13.708 -16.799 -0.040 0.003 0.053 0.050 -0.003 -0.067
-16.799 20.616 0.050 -0.003 -0.068 -0.064 0.004 0.086
-0.040 0.050 -10.358 -0.047 -0.047 12.809 0.064 0.062
0.003 -0.003 -0.047 -10.286 -0.034 0.064 12.713 0.045
0.053 -0.068 -0.047 -0.034 -10.333 0.062 0.045 12.775
0.050 -0.064 12.809 0.064 0.062 -15.763 -0.086 -0.084
-0.003 0.004 0.064 12.713 0.045 -0.086 -15.633 -0.061
-0.067 0.086 0.062 0.045 12.775 -0.084 -0.061 -15.717
total augmentation occupancy for first ion, spin component: 1
2.997 0.566 0.139 -0.008 -0.187 0.057 -0.003 -0.077
0.566 0.139 0.127 -0.008 -0.175 0.026 -0.001 -0.036
0.139 0.127 2.405 0.077 0.080 0.373 0.063 0.063
-0.008 -0.008 0.077 2.272 0.068 0.063 0.275 0.047
-0.187 -0.175 0.080 0.068 2.343 0.063 0.047 0.336
0.057 0.026 0.373 0.063 0.063 0.065 0.018 0.017
-0.003 -0.001 0.063 0.275 0.047 0.018 0.038 0.013
-0.077 -0.036 0.063 0.047 0.336 0.017 0.013 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130944
Edisp (eV): -0.46685
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 976.52171 969.99326 -128.58477 552.06640 331.24258 506.31776
Hartree 1975.29146 1966.06514 1085.03925 435.76241 236.29290 411.71882
E(xc) -301.77603 -301.99255 -302.77291 0.11571 0.38030 0.09191
Local -3765.16188 -3760.98263 -1811.73714 -982.66854 -552.52046 -918.11642
n-local -145.39821 -145.96389 -147.61357 2.07736 1.24921 2.17633
augment 36.67411 37.65293 39.53617 -0.38491 -1.00989 -0.12531
Kinetic 1201.08262 1213.43788 1244.03335 -7.29499 -16.37164 -1.92593
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.17109 -0.04083 -0.05592 -0.09804 -0.01151 -0.12248
-------------------------------------------------------------------------------------
Total -5.90698 -4.80037 -5.12522 -0.42459 -0.74850 0.01469
in kB -9.46403 -7.69104 -8.21151 -0.68027 -1.19924 0.02353
external pressure = -8.46 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.171E+03 -.275E+02 0.217E+03 -.187E+03 0.287E+02 -.218E+02 0.159E+02 -.112E+01 -.809E-03 0.974E-03 -.630E-04
0.111E+03 -.281E+03 0.622E+02 -.114E+03 0.317E+03 -.526E+02 0.254E+01 -.367E+02 -.961E+01 0.579E-03 -.743E-03 -.437E-03
-.130E+02 -.113E+02 -.313E+03 0.444E+02 0.263E+01 0.334E+03 -.318E+02 0.881E+01 -.208E+02 0.496E-03 -.349E-03 0.629E-03
-.231E+03 0.537E+02 0.598E+02 0.253E+03 -.755E+02 -.744E+02 -.216E+02 0.217E+02 0.146E+02 -.390E-03 -.201E-03 -.218E-03
0.215E+03 0.619E+02 -.204E+03 -.228E+03 -.270E+02 0.216E+03 0.137E+02 -.347E+02 -.121E+02 -.488E-03 0.160E-03 0.285E-03
-.115E+01 -.928E+02 0.191E+03 0.232E+02 0.115E+03 -.197E+03 -.220E+02 -.223E+02 0.591E+01 0.194E-03 0.239E-03 -.437E-03
-.864E+00 0.268E+03 0.102E+03 -.309E+02 -.287E+03 -.987E+02 0.318E+02 0.189E+02 -.340E+01 -.589E-03 -.302E-03 -.407E-03
-.382E+01 0.890E+02 0.392E+01 0.174E+01 -.889E+02 -.453E+01 0.190E+01 -.304E+00 0.724E+00 -.973E-03 -.279E-03 -.527E-03
-.372E+02 -.735E+01 -.391E+02 0.345E+02 0.104E+02 0.388E+02 0.270E+01 -.283E+01 0.114E+00 0.849E-04 0.834E-03 0.114E-02
-.109E+03 -.185E+03 -.472E+02 0.111E+03 0.192E+03 0.491E+02 -.194E+01 -.693E+01 -.201E+01 -.361E-03 -.445E-03 -.201E-03
0.176E+03 -.114E+02 0.149E+03 -.182E+03 0.110E+02 -.152E+03 0.667E+01 0.845E-01 0.327E+01 -.184E-03 -.198E-03 -.383E-03
0.154E+02 -.681E+02 0.236E+02 -.190E+02 0.717E+02 -.264E+02 0.368E+01 -.353E+01 0.263E+01 -.771E-04 -.928E-04 -.736E-04
-.690E+02 -.352E+02 0.109E+02 0.744E+02 0.364E+02 -.124E+02 -.544E+01 -.105E+01 0.157E+01 -.871E-04 -.103E-03 -.622E-04
-.154E+02 -.352E+02 -.720E+02 0.148E+02 0.358E+02 0.777E+02 0.653E+00 -.644E+00 -.566E+01 -.919E-04 -.146E-03 0.202E-04
0.256E+02 0.503E+02 0.602E+02 -.257E+02 -.550E+02 -.636E+02 0.849E-01 0.469E+01 0.324E+01 -.999E-04 -.433E-04 -.152E-03
0.732E+02 0.118E+01 -.149E+02 -.776E+02 -.145E+01 0.188E+02 0.432E+01 0.410E+00 -.379E+01 -.125E-03 -.661E-04 -.740E-04
0.289E+02 -.528E+02 0.557E+02 -.296E+02 0.577E+02 -.592E+02 0.716E+00 -.473E+01 0.335E+01 -.496E-04 0.277E-05 -.163E-03
0.467E+02 -.124E+02 0.715E+02 -.504E+02 0.907E+01 -.769E+02 0.380E+01 0.349E+01 0.564E+01 -.285E-04 -.113E-03 -.232E-03
-.378E+02 0.119E+02 0.460E+01 0.377E+02 -.121E+02 -.463E+01 0.318E-01 0.410E-01 0.276E-02 -.112E-04 -.126E-03 -.891E-04
0.500E+02 0.972E+02 -.463E+02 -.526E+02 -.105E+03 0.487E+02 0.256E+01 0.780E+01 -.221E+01 -.275E-04 0.811E-04 0.247E-04
-.844E+02 0.535E+02 0.519E+02 0.917E+02 -.561E+02 -.553E+02 -.718E+01 0.271E+01 0.342E+01 -.141E-03 0.154E-04 -.417E-04
0.865E+02 -.338E+02 -.641E+02 -.936E+02 0.360E+02 0.667E+02 0.732E+01 -.237E+01 -.270E+01 0.638E-03 -.285E-03 -.105E-03
-----------------------------------------------------------------------------------------------
0.294E+02 0.316E+02 0.190E+02 -.284E-13 -.135E-12 -.853E-13 -.294E+02 -.316E+02 -.189E+02 -.254E-02 -.119E-02 -.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64717 4.31368 5.13115 -0.038559 -0.312593 -0.003468
4.87145 6.84321 4.88116 -0.173229 -0.051821 -0.056805
5.64955 5.95769 7.32777 -0.367735 0.103623 0.175433
7.45186 6.32616 5.48387 -0.087021 -0.195834 -0.022950
3.05151 3.52541 5.62919 0.378233 0.218058 -0.219731
3.76936 4.76372 3.40714 0.083737 0.204550 -0.099326
4.45673 2.14634 3.87936 0.052545 0.253674 0.240609
4.26914 3.65372 4.52009 -0.198966 -0.229563 0.107470
5.87697 5.83889 5.70750 -0.006099 0.233189 -0.177263
7.70167 7.69297 5.88916 0.098711 -0.063685 -0.086668
2.50120 4.65690 2.73734 0.096627 -0.313637 0.184363
6.99711 8.36388 5.38344 -0.029129 0.151038 -0.177237
8.73576 7.90146 5.58979 0.044563 0.157085 0.030998
7.57802 7.81178 6.97251 0.084559 -0.075651 0.170171
2.49267 3.75412 2.11438 -0.010117 -0.087827 -0.208794
1.68219 4.57965 3.46438 -0.114059 0.125966 0.128136
2.37625 5.54266 2.11481 -0.051166 0.205594 -0.149787
4.39248 6.36385 4.15614 0.078000 0.170271 0.191283
9.18325 5.76654 5.24658 -0.076074 -0.154284 -0.028944
2.78086 2.63001 5.86479 -0.060149 -0.254511 0.123409
5.29559 1.86164 3.48976 0.087825 0.072638 -0.028029
4.76364 6.24013 7.62369 0.207504 -0.156281 -0.092868
-----------------------------------------------------------------------------------
total drift: 0.005405 -0.005984 0.018252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.4454281442 eV
energy without entropy= -122.3891727307 energy(sigma->0) = -122.42667634
d Force = 0.6076932E-02[-0.225E-03, 0.124E-01] d Energy = 0.6179217E-02-0.102E-03
d Force =-0.1703379E+01[-0.165E+01,-0.176E+01] d Ewald =-0.1703281E+01-0.978E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9387424E-02 (-0.3292350E+00)
number of electron 68.9999852 magnetization
augmentation part 4.6296077 magnetization
free energy = -0.121987961155E+03 energy without entropy= -0.121931705266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5836360E-02 (-0.6839869E-02)
number of electron 68.9999852 magnetization
augmentation part 4.6306988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8861
0.8861
free energy = -0.121993797515E+03 energy without entropy= -0.121937540029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.3287710E-03 (-0.1182223E-03)
number of electron 68.9999852 magnetization
augmentation part 4.6303098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
1.0247 1.9525
free energy = -0.121993468744E+03 energy without entropy= -0.121937211659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.2514373E-04 (-0.1437251E-03)
number of electron 68.9999852 magnetization
augmentation part 4.6297575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
2.1051 0.9579 0.6844
free energy = -0.121993443600E+03 energy without entropy= -0.121937186994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.9151156E-05 (-0.2845172E-04)
number of electron 68.9999852 magnetization
augmentation part 4.6299067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.3219 0.8614 0.9526 0.9526
free energy = -0.121993452751E+03 energy without entropy= -0.121937195848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.2568391E-05 (-0.1116692E-04)
number of electron 68.9999852 magnetization
augmentation part 4.6299823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
2.2926 1.0130 1.0130 0.9376 0.9376
free energy = -0.121993450183E+03 energy without entropy= -0.121937192992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.5642224E-05 (-0.9999621E-06)
number of electron 68.9999852 magnetization
augmentation part 4.6299823 magnetization
free energy = -0.121993455825E+03 energy without entropy= -0.121937198636E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8889 2 -79.2353 3 -79.6041 4 -79.8637 5 -79.7661
6 -79.8905 7 -80.0199 8 -93.7993 9 -93.5351 10 -58.5610
11 -58.7323 12 -40.9542 13 -40.8885 14 -40.8779 15 -41.0582
16 -40.9152 17 -41.1646 18 -43.0882 19 -39.2560 20 -44.0968
21 -44.3134 22 -43.9064
E-fermi : -3.0639 XC(G=0): -2.7233 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1637 2.00000
2 -24.7293 2.00000
3 -24.2747 2.00000
4 -23.9898 2.00000
5 -23.9721 2.00000
6 -23.7512 2.00000
7 -23.4139 2.00000
8 -16.1296 2.00000
9 -15.8464 2.00000
10 -13.5699 2.00000
11 -12.9510 2.00000
12 -12.1955 2.00000
13 -11.6210 2.00000
14 -11.5238 2.00000
15 -11.1584 2.00000
16 -10.7848 2.00000
17 -10.1773 2.00000
18 -9.9187 2.00000
19 -9.7981 2.00000
20 -9.6798 2.00000
21 -8.8179 2.00000
22 -8.3650 2.00000
23 -8.1888 2.00000
24 -7.9891 2.00000
25 -7.7116 2.00000
26 -7.5800 2.00000
27 -7.2556 2.00000
28 -6.9919 2.00000
29 -6.9059 2.00000
30 -6.6926 2.00000
31 -6.5785 2.00000
32 -6.4101 2.00000
33 -6.0465 2.00000
34 -5.8612 2.00000
35 -3.0701 1.05263
36 -0.3462 -0.00000
37 0.6966 -0.00000
38 0.9445 -0.00000
39 0.9848 -0.00000
40 1.2224 -0.00000
41 1.4068 -0.00000
42 1.7702 -0.00000
43 2.0218 -0.00000
44 2.1571 -0.00000
45 2.2916 0.00000
46 2.3744 0.00000
47 2.4401 0.00000
48 2.4851 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1641 2.00000
2 -24.7297 2.00000
3 -24.2752 2.00000
4 -23.9904 2.00000
5 -23.9726 2.00000
6 -23.7518 2.00000
7 -23.4145 2.00000
8 -16.1299 2.00000
9 -15.8466 2.00000
10 -13.5701 2.00000
11 -12.9517 2.00000
12 -12.1965 2.00000
13 -11.6215 2.00000
14 -11.5245 2.00000
15 -11.1588 2.00000
16 -10.7854 2.00000
17 -10.1777 2.00000
18 -9.9288 2.00000
19 -9.7894 2.00000
20 -9.6805 2.00000
21 -8.8180 2.00000
22 -8.3661 2.00000
23 -8.1901 2.00000
24 -7.9888 2.00000
25 -7.7124 2.00000
26 -7.5826 2.00000
27 -7.2560 2.00000
28 -6.9929 2.00000
29 -6.9037 2.00000
30 -6.6945 2.00000
31 -6.5813 2.00000
32 -6.4104 2.00000
33 -6.0467 2.00000
34 -5.8665 2.00000
35 -3.0580 0.95054
36 -0.2892 -0.00000
37 0.4460 -0.00000
38 0.8378 -0.00000
39 1.1346 -0.00000
40 1.2786 -0.00000
41 1.6180 -0.00000
42 1.7192 -0.00000
43 1.8381 -0.00000
44 2.0397 -0.00000
45 2.0421 -0.00000
46 2.3271 0.00000
47 2.4065 0.00000
48 2.6528 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1642 2.00000
2 -24.7297 2.00000
3 -24.2752 2.00000
4 -23.9904 2.00000
5 -23.9726 2.00000
6 -23.7518 2.00000
7 -23.4145 2.00000
8 -16.1299 2.00000
9 -15.8466 2.00000
10 -13.5699 2.00000
11 -12.9522 2.00000
12 -12.1962 2.00000
13 -11.6215 2.00000
14 -11.5245 2.00000
15 -11.1590 2.00000
16 -10.7854 2.00000
17 -10.1777 2.00000
18 -9.9191 2.00000
19 -9.7987 2.00000
20 -9.6803 2.00000
21 -8.8197 2.00000
22 -8.3615 2.00000
23 -8.1895 2.00000
24 -7.9915 2.00000
25 -7.7137 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.2752 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1641 2.00000
2 -24.7297 2.00000
3 -24.2751 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1641 2.00000
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3 -24.2750 2.00000
4 -23.9905 2.00000
5 -23.9726 2.00000
6 -23.7518 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1637 2.00000
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3 -24.2747 2.00000
4 -23.9902 2.00000
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31 -6.5826 2.00000
32 -6.4098 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.708 -16.799 -0.040 0.002 0.053 0.050 -0.003 -0.067
-16.799 20.616 0.051 -0.003 -0.068 -0.064 0.004 0.086
-0.040 0.051 -10.358 -0.048 -0.046 12.810 0.064 0.062
0.002 -0.003 -0.048 -10.286 -0.033 0.064 12.712 0.045
0.053 -0.068 -0.046 -0.033 -10.333 0.062 0.045 12.775
0.050 -0.064 12.810 0.064 0.062 -15.763 -0.086 -0.084
-0.003 0.004 0.064 12.712 0.045 -0.086 -15.632 -0.060
-0.067 0.086 0.062 0.045 12.775 -0.084 -0.060 -15.717
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.140 -0.007 -0.187 0.057 -0.003 -0.077
0.567 0.140 0.128 -0.007 -0.175 0.026 -0.001 -0.036
0.140 0.128 2.407 0.078 0.081 0.374 0.063 0.063
-0.007 -0.007 0.078 2.273 0.068 0.063 0.275 0.047
-0.187 -0.175 0.081 0.068 2.344 0.063 0.047 0.337
0.057 0.026 0.374 0.063 0.063 0.065 0.018 0.017
-0.003 -0.001 0.063 0.275 0.047 0.018 0.038 0.013
-0.077 -0.036 0.063 0.047 0.337 0.017 0.013 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130943
Edisp (eV): -0.46701
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 979.48251 973.89269 -133.58891 551.61020 331.12594 502.30606
Hartree 1976.02747 1970.22849 1082.11836 434.55417 236.06915 410.30466
E(xc) -301.78361 -302.01167 -302.77263 0.11952 0.37164 0.08889
Local -3768.42125 -3769.52446 -1803.78386 -980.52055 -552.19766 -913.10536
n-local -145.31807 -145.77350 -147.80766 2.09736 1.30074 2.04652
augment 36.65636 37.66102 39.54513 -0.41077 -1.00044 -0.09638
Kinetic 1200.87925 1213.56860 1244.17433 -7.70100 -16.13872 -1.43368
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16960 -0.04832 -0.05472 -0.09447 -0.01080 -0.12206
-------------------------------------------------------------------------------------
Total -5.61662 -4.97682 -5.13962 -0.34552 -0.48016 -0.01135
in kB -8.99882 -7.97375 -8.23459 -0.55359 -0.76930 -0.01818
external pressure = -8.40 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.196E+03 0.170E+03 -.267E+02 0.218E+03 -.187E+03 0.277E+02 -.219E+02 0.160E+02 -.102E+01 -.160E-02 -.311E-02 -.698E-02
0.111E+03 -.281E+03 0.617E+02 -.113E+03 0.318E+03 -.518E+02 0.211E+01 -.367E+02 -.983E+01 -.537E-02 0.152E-02 -.436E-02
-.129E+02 -.122E+02 -.313E+03 0.447E+02 0.374E+01 0.333E+03 -.319E+02 0.848E+01 -.204E+02 -.624E-02 -.880E-03 0.135E-02
-.232E+03 0.532E+02 0.594E+02 0.254E+03 -.749E+02 -.738E+02 -.217E+02 0.216E+02 0.144E+02 0.340E-02 -.221E-02 -.333E-02
0.215E+03 0.621E+02 -.204E+03 -.229E+03 -.275E+02 0.217E+03 0.137E+02 -.346E+02 -.124E+02 0.231E-02 0.201E-02 -.369E-02
-.148E+01 -.924E+02 0.192E+03 0.237E+02 0.115E+03 -.198E+03 -.222E+02 -.225E+02 0.590E+01 -.540E-02 -.179E-02 -.368E-02
-.156E+01 0.270E+03 0.101E+03 -.297E+02 -.289E+03 -.962E+02 0.314E+02 0.196E+02 -.429E+01 -.521E-05 0.717E-03 0.540E-02
-.304E+01 0.879E+02 0.567E+01 0.101E+01 -.880E+02 -.611E+01 0.188E+01 -.183E-01 0.482E+00 -.428E-02 -.365E-02 -.161E-02
-.368E+02 -.789E+01 -.390E+02 0.341E+02 0.109E+02 0.387E+02 0.251E+01 -.267E+01 0.280E+00 0.138E-02 -.185E-02 -.538E-03
-.110E+03 -.185E+03 -.469E+02 0.112E+03 0.191E+03 0.488E+02 -.196E+01 -.697E+01 -.201E+01 0.568E-02 0.197E-02 -.130E-02
0.176E+03 -.108E+02 0.149E+03 -.182E+03 0.104E+02 -.152E+03 0.664E+01 0.117E+00 0.322E+01 -.175E-02 -.198E-02 0.128E-03
0.154E+02 -.681E+02 0.236E+02 -.191E+02 0.718E+02 -.264E+02 0.371E+01 -.353E+01 0.264E+01 0.129E-02 0.319E-03 -.449E-03
-.690E+02 -.351E+02 0.109E+02 0.744E+02 0.364E+02 -.124E+02 -.545E+01 -.106E+01 0.157E+01 0.116E-02 0.261E-03 -.310E-03
-.154E+02 -.351E+02 -.721E+02 0.148E+02 0.357E+02 0.779E+02 0.669E+00 -.621E+00 -.569E+01 0.144E-02 0.325E-03 -.248E-03
0.255E+02 0.503E+02 0.601E+02 -.257E+02 -.550E+02 -.635E+02 0.827E-01 0.467E+01 0.323E+01 -.921E-04 -.732E-03 0.121E-03
0.730E+02 0.110E+01 -.150E+02 -.774E+02 -.137E+01 0.188E+02 0.431E+01 0.392E+00 -.378E+01 -.955E-04 -.310E-03 0.990E-04
0.289E+02 -.526E+02 0.556E+02 -.297E+02 0.575E+02 -.591E+02 0.721E+00 -.471E+01 0.333E+01 -.468E-03 -.380E-03 0.368E-03
0.480E+02 -.125E+02 0.713E+02 -.519E+02 0.911E+01 -.768E+02 0.391E+01 0.350E+01 0.568E+01 -.151E-02 -.843E-03 -.112E-02
-.377E+02 0.120E+02 0.458E+01 0.376E+02 -.122E+02 -.461E+01 0.331E-01 0.398E-01 0.243E-02 0.125E-02 0.392E-03 -.193E-03
0.501E+02 0.969E+02 -.461E+02 -.526E+02 -.105E+03 0.484E+02 0.254E+01 0.770E+01 -.217E+01 -.450E-03 0.199E-03 -.545E-03
-.841E+02 0.526E+02 0.531E+02 0.913E+02 -.551E+02 -.566E+02 -.713E+01 0.260E+01 0.352E+01 -.736E-03 0.167E-03 -.407E-03
0.870E+02 -.331E+02 -.647E+02 -.944E+02 0.354E+02 0.674E+02 0.745E+01 -.233E+01 -.278E+01 0.371E-03 -.808E-03 -.122E-04
-----------------------------------------------------------------------------------------------
0.305E+02 0.310E+02 0.201E+02 -.142E-13 -.213E-13 -.568E-13 -.305E+02 -.310E+02 -.200E+02 -.972E-02 -.107E-01 -.213E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64908 4.31564 5.12768 -0.039552 -0.327585 -0.011674
4.86875 6.84948 4.88202 -0.100043 -0.034062 0.024735
5.64233 5.96066 7.32513 -0.136394 0.019272 0.034782
7.44897 6.32230 5.48218 -0.000531 -0.109840 -0.024589
3.05788 3.52739 5.62959 0.237876 0.039024 -0.108859
3.77172 4.76695 3.40486 0.094657 0.102887 -0.038168
4.46455 2.14424 3.89444 0.115070 0.172114 0.147760
4.27078 3.65354 4.52078 -0.161824 -0.083155 0.029580
5.87557 5.83922 5.70253 -0.105859 0.309203 -0.041907
7.70292 7.69125 5.88732 0.068390 -0.158184 -0.099607
2.50221 4.65714 2.73775 0.073593 -0.288135 0.152431
6.99698 8.35911 5.38249 -0.044147 0.187403 -0.193843
8.73655 7.90104 5.58928 0.054305 0.137245 0.017363
7.57747 7.80586 6.96946 0.086234 -0.056868 0.211223
2.49380 3.75373 2.11342 -0.017842 -0.058497 -0.176961
1.68268 4.58235 3.46637 -0.082466 0.113519 0.102517
2.37551 5.54352 2.11387 -0.046517 0.166983 -0.127489
4.38181 6.37646 4.16225 0.045811 0.108430 0.106876
9.17892 5.75266 5.24384 -0.077042 -0.148827 -0.027662
2.78518 2.62849 5.86449 -0.010833 -0.079841 0.081192
5.30149 1.86993 3.49007 0.025618 0.081453 -0.005595
4.75928 6.23347 7.62422 0.021496 -0.092539 -0.052106
-----------------------------------------------------------------------------------
total drift: 0.000291 0.001696 0.015476
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.4604625808 eV
energy without entropy= -122.4042053922 energy(sigma->0) = -122.44171018
d Force = 0.1506688E-01[ 0.118E-01, 0.183E-01] d Energy = 0.1503444E-01 0.324E-04
d Force =-0.1856041E+01[-0.181E+01,-0.190E+01] d Ewald =-0.1856075E+01 0.346E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.015034 1 .order -0.015067 -0.018285 -0.011848
(g-gl).g = 0.837E-01 g.g = 0.819E-01 gl.gl = 0.607E-01
g(Force) = 0.819E-01 g(Stress)= 0.000E+00 ortho =-0.554E-03
gamma = 1.37978
trial = 0.22535
opt step = 0.64016 (harmonic = 0.64016) maximal distance =0.04283418
next E = -122.471400 (d E = -0.02597)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8132548E-02 (-0.1116930E+01)
number of electron 68.9999933 magnetization
augmentation part 4.6288135 magnetization
free energy = -0.121985317635E+03 energy without entropy= -0.121929059304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2016923E-01 (-0.2339650E-01)
number of electron 68.9999933 magnetization
augmentation part 4.6320315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8818
0.8818
free energy = -0.122005486860E+03 energy without entropy= -0.121949225418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1216625E-02 (-0.4096677E-03)
number of electron 68.9999933 magnetization
augmentation part 4.6306276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
1.0219 1.9306
free energy = -0.122004270236E+03 energy without entropy= -0.121948009697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1660145E-03 (-0.4743790E-03)
number of electron 68.9999933 magnetization
augmentation part 4.6291049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
2.0940 0.9484 0.7177
free energy = -0.122004104221E+03 energy without entropy= -0.121947844600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.4147930E-04 (-0.9353094E-04)
number of electron 68.9999933 magnetization
augmentation part 4.6294647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2851
2.3280 0.8543 0.9791 0.9791
free energy = -0.122004145701E+03 energy without entropy= -0.121947885528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.6502055E-05 (-0.3601103E-04)
number of electron 68.9999933 magnetization
augmentation part 4.6296350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
2.2909 1.0298 1.0298 0.9369 0.9369
free energy = -0.122004152203E+03 energy without entropy= -0.121947891546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2620844E-04 (-0.3701183E-05)
number of electron 68.9999933 magnetization
augmentation part 4.6298663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
2.4215 1.4366 0.9595 0.9595 1.2020 0.8091
free energy = -0.122004178411E+03 energy without entropy= -0.121947917756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3553818E-04 (-0.1157792E-05)
number of electron 68.9999933 magnetization
augmentation part 4.6298592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
2.5480 1.7473 0.9612 0.9612 1.1768 1.0208 0.8700
free energy = -0.122004213949E+03 energy without entropy= -0.121947953349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3675182E-04 (-0.8238559E-06)
number of electron 68.9999933 magnetization
augmentation part 4.6297672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
2.6412 2.1216 1.0089 1.0089 1.0844 1.0844 0.9661 0.8188
free energy = -0.122004250701E+03 energy without entropy= -0.121947990140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2863647E-04 (-0.4054419E-06)
number of electron 68.9999933 magnetization
augmentation part 4.6298221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
3.0705 2.4979 1.7956 0.9826 0.9826 1.1252 1.0515 1.0515 0.8257
free energy = -0.122004279338E+03 energy without entropy= -0.121948018699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2842665E-04 (-0.7235866E-06)
number of electron 68.9999933 magnetization
augmentation part 4.6298013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
3.9308 2.5641 1.8200 1.0196 1.0196 1.0366 1.0366 1.1047 0.8581 0.8581
free energy = -0.122004307764E+03 energy without entropy= -0.121948047082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5381766E-05 (-0.1503583E-06)
number of electron 68.9999933 magnetization
augmentation part 4.6298013 magnetization
free energy = -0.122004313146E+03 energy without entropy= -0.121948052497E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8881 2 -79.2232 3 -79.5442 4 -79.8655 5 -79.7901
6 -79.8687 7 -80.0470 8 -93.7854 9 -93.5168 10 -58.5686
11 -58.7343 12 -40.9875 13 -40.9228 14 -40.9072 15 -41.0426
16 -40.8975 17 -41.1334 18 -43.1350 19 -39.2609 20 -44.0436
21 -44.2956 22 -43.9473
E-fermi : -3.0732 XC(G=0): -2.7238 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.2765 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1625 2.00000
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3 -24.2760 2.00000
4 -23.9924 2.00000
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6 -23.7332 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.708 -16.798 -0.040 0.002 0.054 0.051 -0.003 -0.068
-16.798 20.615 0.051 -0.003 -0.068 -0.065 0.003 0.086
-0.040 0.051 -10.359 -0.048 -0.046 12.810 0.064 0.062
0.002 -0.003 -0.048 -10.285 -0.033 0.064 12.711 0.044
0.054 -0.068 -0.046 -0.033 -10.332 0.062 0.044 12.774
0.051 -0.065 12.810 0.064 0.062 -15.763 -0.086 -0.083
-0.003 0.003 0.064 12.711 0.044 -0.086 -15.630 -0.059
-0.068 0.086 0.062 0.044 12.774 -0.083 -0.059 -15.715
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.142 -0.005 -0.189 0.058 -0.002 -0.077
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0.142 0.129 2.412 0.079 0.082 0.376 0.063 0.063
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130945
Edisp (eV): -0.46717
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 984.73699 981.05027 -142.80004 550.76923 330.59900 495.00099
Hartree 1977.28394 1977.83397 1076.65578 432.30020 235.58118 407.65509
E(xc) -301.79366 -302.04182 -302.76694 0.12699 0.35547 0.08363
Local -3774.16945 -3785.14712 -1789.04385 -976.52560 -551.28202 -903.87786
n-local -145.13469 -145.39951 -148.13891 2.12944 1.38775 1.80824
augment 36.61993 37.67153 39.55683 -0.45913 -0.97967 -0.04602
Kinetic 1200.48930 1213.78676 1244.39384 -8.44506 -15.66829 -0.54678
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16665 -0.06182 -0.05241 -0.08794 -0.00946 -0.12125
-------------------------------------------------------------------------------------
Total -5.10396 -5.27742 -5.16538 -0.19185 -0.01604 -0.04396
in kB -8.17744 -8.45536 -8.27585 -0.30738 -0.02571 -0.07043
external pressure = -8.30 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.197E+03 0.169E+03 -.250E+02 0.219E+03 -.186E+03 0.259E+02 -.220E+02 0.162E+02 -.856E+00 0.165E-03 0.144E-03 -.356E-03
0.110E+03 -.281E+03 0.609E+02 -.112E+03 0.318E+03 -.505E+02 0.133E+01 -.367E+02 -.102E+02 -.630E-03 -.528E-04 -.194E-03
-.127E+02 -.138E+02 -.311E+03 0.451E+02 0.584E+01 0.331E+03 -.321E+02 0.784E+01 -.198E+02 -.188E-03 -.183E-03 0.119E-03
-.233E+03 0.524E+02 0.586E+02 0.255E+03 -.738E+02 -.728E+02 -.218E+02 0.215E+02 0.142E+02 -.761E-03 -.765E-03 -.108E-03
0.217E+03 0.625E+02 -.205E+03 -.230E+03 -.284E+02 0.218E+03 0.137E+02 -.344E+02 -.128E+02 0.178E-03 0.382E-03 -.315E-03
-.209E+01 -.916E+02 0.193E+03 0.247E+02 0.114E+03 -.199E+03 -.225E+02 -.227E+02 0.587E+01 -.212E-03 0.579E-03 -.181E-03
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-.161E+01 0.860E+02 0.897E+01 -.329E+00 -.864E+02 -.910E+01 0.186E+01 0.494E+00 0.227E-01 -.451E-03 -.145E-05 0.132E-03
-.359E+02 -.891E+01 -.388E+02 0.335E+02 0.117E+02 0.384E+02 0.216E+01 -.237E+01 0.591E+00 -.952E-04 -.268E-03 0.105E-02
-.111E+03 -.183E+03 -.463E+02 0.113E+03 0.190E+03 0.482E+02 -.198E+01 -.702E+01 -.202E+01 -.130E-03 0.284E-03 -.127E-03
0.176E+03 -.950E+01 0.149E+03 -.183E+03 0.909E+01 -.152E+03 0.659E+01 0.174E+00 0.313E+01 -.538E-03 -.120E-04 -.297E-03
0.153E+02 -.681E+02 0.236E+02 -.191E+02 0.719E+02 -.265E+02 0.377E+01 -.353E+01 0.266E+01 0.865E-05 0.603E-04 -.346E-04
-.689E+02 -.351E+02 0.107E+02 0.744E+02 0.363E+02 -.123E+02 -.546E+01 -.109E+01 0.156E+01 0.509E-04 0.114E-03 -.673E-04
-.155E+02 -.348E+02 -.723E+02 0.149E+02 0.353E+02 0.783E+02 0.699E+00 -.578E+00 -.573E+01 -.243E-04 0.642E-05 -.340E-04
0.254E+02 0.503E+02 0.599E+02 -.255E+02 -.549E+02 -.632E+02 0.789E-01 0.463E+01 0.322E+01 -.205E-03 -.108E-03 -.876E-04
0.728E+02 0.964E+00 -.150E+02 -.771E+02 -.122E+01 0.188E+02 0.428E+01 0.359E+00 -.376E+01 -.150E-03 -.883E-04 -.597E-04
0.291E+02 -.524E+02 0.556E+02 -.298E+02 0.571E+02 -.589E+02 0.730E+00 -.467E+01 0.331E+01 -.109E-03 0.105E-04 -.422E-04
0.505E+02 -.127E+02 0.708E+02 -.546E+02 0.922E+01 -.766E+02 0.413E+01 0.350E+01 0.575E+01 -.280E-03 -.220E-03 -.327E-03
-.375E+02 0.123E+02 0.455E+01 0.374E+02 -.125E+02 -.458E+01 0.359E-01 0.379E-01 0.171E-02 0.726E-04 -.182E-03 -.959E-04
0.502E+02 0.962E+02 -.457E+02 -.526E+02 -.103E+03 0.478E+02 0.249E+01 0.751E+01 -.209E+01 -.582E-04 0.729E-04 -.458E-04
-.834E+02 0.510E+02 0.553E+02 0.903E+02 -.533E+02 -.589E+02 -.699E+01 0.241E+01 0.369E+01 0.156E-03 -.390E-04 0.183E-04
0.879E+02 -.319E+02 -.656E+02 -.959E+02 0.342E+02 0.686E+02 0.768E+01 -.226E+01 -.293E+01 0.697E-03 -.255E-03 -.277E-03
-----------------------------------------------------------------------------------------------
0.327E+02 0.299E+02 0.221E+02 -.568E-13 -.142E-13 -.142E-13 -.327E+02 -.299E+02 -.221E+02 -.259E-02 -.731E-03 -.124E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65260 4.31924 5.12128 -0.042594 -0.360819 -0.032441
4.86377 6.86100 4.88360 0.037907 -0.006171 0.166607
5.62905 5.96615 7.32028 0.296298 -0.127405 -0.224897
7.44364 6.31518 5.47905 0.164026 0.048941 -0.027829
3.06961 3.53102 5.63034 -0.021006 -0.277512 0.096468
3.77606 4.77289 3.40067 0.107829 -0.080846 0.068080
4.47896 2.14037 3.92219 0.267026 0.016542 -0.044017
4.27381 3.65320 4.52204 -0.091862 0.181393 -0.113048
5.87300 5.83984 5.69336 -0.295688 0.447474 0.214055
7.70520 7.68808 5.88392 0.013438 -0.331053 -0.124684
2.50407 4.65760 2.73850 0.036732 -0.238226 0.094363
6.99673 8.35033 5.38074 -0.072687 0.254574 -0.224998
8.73799 7.90029 5.58834 0.072624 0.102359 -0.008257
7.57645 7.79494 6.96383 0.088666 -0.022996 0.285565
2.49589 3.75300 2.11165 -0.032207 -0.005250 -0.119903
1.68360 4.58731 3.47002 -0.025515 0.090788 0.055494
2.37415 5.54511 2.11215 -0.038178 0.097170 -0.087394
4.36219 6.39967 4.17350 -0.016340 0.000889 -0.041857
9.17095 5.72712 5.23881 -0.079488 -0.138586 -0.026112
2.79313 2.62568 5.86393 0.077308 0.230375 0.008005
5.31233 1.88519 3.49063 -0.120599 0.101791 0.058625
4.75126 6.22120 7.62519 -0.325689 0.016569 0.028176
-----------------------------------------------------------------------------------
total drift: -0.000051 0.007585 0.023727
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.4714863141 eV
energy without entropy= -122.4152256654 energy(sigma->0) = -122.45273276
d Force = 0.1092929E-01[ 0.495E-04, 0.218E-01] d Energy = 0.1102373E-01-0.944E-04
d Force =-0.3200833E+01[-0.306E+01,-0.334E+01] d Ewald =-0.3200973E+01 0.141E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7809961E-02 (-0.5229167E+00)
number of electron 68.9999977 magnetization
augmentation part 4.6274188 magnetization
free energy = -0.122012117725E+03 energy without entropy= -0.121955857531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.8764815E-02 (-0.1065941E-01)
number of electron 68.9999977 magnetization
augmentation part 4.6305214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8719
0.8719
free energy = -0.122020882541E+03 energy without entropy= -0.121964620365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.6827540E-03 (-0.2144341E-03)
number of electron 68.9999977 magnetization
augmentation part 4.6290198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
0.9903 1.9577
free energy = -0.122020199787E+03 energy without entropy= -0.121963938869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1281426E-03 (-0.2621242E-03)
number of electron 68.9999977 magnetization
augmentation part 4.6286063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
2.0776 0.8366 0.8366
free energy = -0.122020071644E+03 energy without entropy= -0.121963811848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1650005E-06 (-0.5175019E-04)
number of electron 68.9999977 magnetization
augmentation part 4.6285899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
2.3148 1.0098 1.0098 0.7804
free energy = -0.122020071479E+03 energy without entropy= -0.121963811199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.2808856E-06 (-0.1998259E-04)
number of electron 68.9999977 magnetization
augmentation part 4.6287803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
2.3194 0.9723 0.9723 0.9443 0.9443
free energy = -0.122020071198E+03 energy without entropy= -0.121963810566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8111995E-05 (-0.1295957E-05)
number of electron 68.9999977 magnetization
augmentation part 4.6287803 magnetization
free energy = -0.122020079310E+03 energy without entropy= -0.121963818723E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8370 2 -79.2726 3 -79.5594 4 -79.8708 5 -79.7886
6 -79.8865 7 -80.0240 8 -93.7486 9 -93.5214 10 -58.5768
11 -58.7556 12 -40.9411 13 -40.9156 14 -40.8589 15 -41.0564
16 -40.8996 17 -41.0711 18 -43.1867 19 -39.2606 20 -44.0834
21 -44.3123 22 -43.8980
E-fermi : -3.0726 XC(G=0): -2.7082 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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5 -23.9552 2.00000
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34 -5.8793 2.00000
35 -3.0795 1.05788
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39 1.1637 -0.00000
40 1.3588 -0.00000
41 1.5184 -0.00000
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44 1.8995 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1616 2.00000
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3 -24.2862 2.00000
4 -24.0056 2.00000
5 -23.9551 2.00000
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14 -11.5054 2.00000
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20 -9.6742 2.00000
21 -8.7878 2.00000
22 -8.3457 2.00000
23 -8.1883 2.00000
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25 -7.6751 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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3 -24.2861 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1614 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.699 -16.787 -0.040 0.002 0.055 0.050 -0.003 -0.069
-16.787 20.601 0.051 -0.003 -0.070 -0.064 0.004 0.088
-0.040 0.051 -10.348 -0.047 -0.045 12.795 0.063 0.060
0.002 -0.003 -0.047 -10.275 -0.033 0.063 12.697 0.044
0.055 -0.070 -0.045 -0.033 -10.323 0.060 0.044 12.761
0.050 -0.064 12.795 0.063 0.060 -15.743 -0.085 -0.081
-0.003 0.004 0.063 12.697 0.044 -0.085 -15.611 -0.059
-0.069 0.088 0.060 0.044 12.761 -0.081 -0.059 -15.697
total augmentation occupancy for first ion, spin component: 1
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0.137 0.128 2.405 0.077 0.082 0.374 0.062 0.062
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130944
Edisp (eV): -0.46755
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 987.31902 984.98415 -147.29711 548.29159 327.37857 490.70766
Hartree 1978.50186 1983.63074 1071.67986 430.01551 234.81450 405.60979
E(xc) -301.76747 -302.01315 -302.74060 0.13840 0.35511 0.07593
Local -3777.92759 -3795.38972 -1779.33216 -971.14654 -547.67376 -897.98622
n-local -144.85832 -145.40456 -147.93095 1.93694 1.19195 1.77609
augment 36.60360 37.68716 39.54194 -0.48160 -0.94013 -0.01518
Kinetic 1200.09762 1213.96988 1243.99603 -8.71292 -15.09132 -0.02995
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16254 -0.06762 -0.04784 -0.08370 -0.00872 -0.12022
-------------------------------------------------------------------------------------
Total -5.16350 -5.57280 -5.10051 -0.04231 0.02621 0.01790
in kB -8.27284 -8.92861 -8.17193 -0.06779 0.04200 0.02868
external pressure = -8.46 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.198E+03 0.167E+03 -.249E+02 0.221E+03 -.184E+03 0.259E+02 -.225E+02 0.162E+02 -.959E+00 -.140E-01 0.417E-02 -.100E-01
0.110E+03 -.281E+03 0.609E+02 -.111E+03 0.318E+03 -.505E+02 0.986E+00 -.366E+02 -.102E+02 -.133E-01 0.602E-02 0.326E-02
-.120E+02 -.146E+02 -.312E+03 0.440E+02 0.705E+01 0.332E+03 -.320E+02 0.749E+01 -.197E+02 -.775E-02 0.596E-02 0.426E-03
-.234E+03 0.532E+02 0.587E+02 0.255E+03 -.751E+02 -.729E+02 -.216E+02 0.219E+02 0.141E+02 0.205E-02 0.571E-02 0.987E-04
0.217E+03 0.623E+02 -.206E+03 -.231E+03 -.281E+02 0.219E+03 0.134E+02 -.343E+02 -.130E+02 0.420E-03 0.124E-01 0.141E-02
-.213E+01 -.918E+02 0.194E+03 0.248E+02 0.115E+03 -.200E+03 -.227E+02 -.229E+02 0.603E+01 -.717E-02 0.129E-01 -.594E-02
-.377E+01 0.273E+03 0.952E+02 -.262E+02 -.295E+03 -.880E+02 0.301E+02 0.213E+02 -.724E+01 0.225E-02 0.566E-02 0.642E-02
0.570E+00 0.850E+02 0.111E+02 -.216E+01 -.854E+02 -.110E+02 0.161E+01 0.502E+00 -.190E+00 -.800E-02 0.744E-02 -.231E-02
-.352E+02 -.873E+01 -.373E+02 0.328E+02 0.116E+02 0.371E+02 0.227E+01 -.272E+01 0.313E+00 -.466E-02 0.647E-02 0.411E-02
-.112E+03 -.184E+03 -.462E+02 0.114E+03 0.190E+03 0.482E+02 -.202E+01 -.695E+01 -.199E+01 0.399E-02 -.550E-02 -.586E-03
0.176E+03 -.852E+01 0.148E+03 -.183E+03 0.817E+01 -.151E+03 0.657E+01 0.360E+00 0.303E+01 -.264E-02 0.424E-02 -.313E-02
0.150E+02 -.680E+02 0.235E+02 -.187E+02 0.716E+02 -.262E+02 0.371E+01 -.350E+01 0.261E+01 0.224E-04 -.194E-02 -.503E-03
-.688E+02 -.353E+02 0.106E+02 0.742E+02 0.365E+02 -.121E+02 -.544E+01 -.114E+01 0.153E+01 0.167E-02 -.141E-02 -.275E-03
-.156E+02 -.346E+02 -.722E+02 0.150E+02 0.352E+02 0.780E+02 0.693E+00 -.563E+00 -.566E+01 0.533E-03 -.150E-02 0.594E-03
0.253E+02 0.501E+02 0.599E+02 -.254E+02 -.547E+02 -.632E+02 0.849E-01 0.461E+01 0.325E+01 -.245E-03 0.108E-02 -.783E-03
0.726E+02 0.636E+00 -.150E+02 -.769E+02 -.883E+00 0.187E+02 0.426E+01 0.307E+00 -.375E+01 0.445E-03 0.153E-02 -.550E-03
0.291E+02 -.520E+02 0.553E+02 -.298E+02 0.564E+02 -.585E+02 0.728E+00 -.458E+01 0.325E+01 -.829E-04 0.688E-03 -.212E-03
0.519E+02 -.131E+02 0.704E+02 -.561E+02 0.964E+01 -.762E+02 0.422E+01 0.345E+01 0.574E+01 -.273E-02 -.130E-04 -.114E-02
-.375E+02 0.126E+02 0.455E+01 0.374E+02 -.128E+02 -.458E+01 0.367E-01 0.370E-01 0.126E-02 0.219E-02 0.186E-02 -.202E-04
0.506E+02 0.965E+02 -.457E+02 -.531E+02 -.104E+03 0.479E+02 0.254E+01 0.760E+01 -.211E+01 -.100E-02 0.169E-02 0.138E-03
-.833E+02 0.501E+02 0.571E+02 0.904E+02 -.524E+02 -.610E+02 -.703E+01 0.232E+01 0.387E+01 -.136E-02 0.982E-04 -.134E-02
0.874E+02 -.307E+02 -.659E+02 -.950E+02 0.328E+02 0.688E+02 0.754E+01 -.213E+01 -.293E+01 -.135E-04 0.699E-05 -.215E-04
-----------------------------------------------------------------------------------------------
0.345E+02 0.292E+02 0.241E+02 -.711E-13 0.121E-12 0.114E-12 -.345E+02 -.293E+02 -.240E+02 -.494E-01 0.676E-01 -.104E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65428 4.31625 5.11657 0.020266 -0.039287 0.075922
4.86106 6.86852 4.88712 -0.036315 0.052335 0.096311
5.62469 5.96787 7.31373 0.040085 -0.045146 -0.018977
7.44256 6.31121 5.47657 0.127944 0.038369 -0.051445
3.07703 3.52929 5.63226 -0.064395 -0.115833 0.092834
3.78053 4.77560 3.39891 0.019825 -0.129419 0.041850
4.49244 2.13807 3.93985 0.103445 0.041411 -0.044136
4.27444 3.65568 4.52119 0.002311 0.124307 -0.093406
5.86690 5.84690 5.69050 -0.167140 0.098331 0.110776
7.70691 7.68106 5.87983 -0.078356 -0.153115 -0.025919
2.50584 4.65436 2.74041 -0.013892 0.022811 -0.046937
6.99549 8.34832 5.37623 0.030381 0.163102 -0.146071
8.74002 7.90131 5.58759 0.044911 0.057543 -0.016574
7.57710 7.78740 6.96437 0.103164 -0.020580 0.143445
2.49678 3.75245 2.10871 -0.031718 -0.003156 -0.073312
1.68383 4.59194 3.47326 0.023706 0.053208 0.027163
2.37268 5.54761 2.10971 -0.007180 -0.088641 0.037835
4.34900 6.41500 4.18030 0.000614 -0.016059 -0.053758
9.16451 5.70820 5.23509 -0.080971 -0.131636 -0.025055
2.79952 2.62726 5.86369 0.032807 0.088931 0.043994
5.31770 1.89677 3.49187 0.007621 0.052950 -0.009852
4.74112 6.21335 7.62625 -0.077111 -0.050423 -0.064689
-----------------------------------------------------------------------------------
total drift: 0.002424 -0.002114 0.021380
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.4876291797 eV
energy without entropy= -122.4313685924 energy(sigma->0) = -122.46887565
d Force = 0.1626300E-01[ 0.862E-02, 0.239E-01] d Energy = 0.1614287E-01 0.120E-03
d Force =-0.2018721E+01[-0.195E+01,-0.209E+01] d Ewald =-0.2018807E+01 0.863E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016143 1 .order -0.016263 -0.023909 -0.008617
(g-gl).g = 0.727E-01 g.g = 0.774E-01 gl.gl = 0.819E-01
g(Force) = 0.774E-01 g(Stress)= 0.000E+00 ortho = 0.119E-03
gamma = 0.88773
trial = 0.30832
opt step = 0.49633 (harmonic = 0.48206) maximal distance =0.02842786
next E = -122.490229 (d E = -0.01874)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.6962004E-03 (-0.1947528E+00)
number of electron 69.0000010 magnetization
augmentation part 4.6272313 magnetization
free energy = -0.122019374998E+03 energy without entropy= -0.121963114703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3216480E-02 (-0.3954890E-02)
number of electron 69.0000010 magnetization
augmentation part 4.6288764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
0.8741
free energy = -0.122022591478E+03 energy without entropy= -0.121966329929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2640987E-03 (-0.7948058E-04)
number of electron 69.0000010 magnetization
augmentation part 4.6281188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
0.9973 1.9534
free energy = -0.122022327379E+03 energy without entropy= -0.121966066534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.4434614E-04 (-0.9946265E-04)
number of electron 69.0000010 magnetization
augmentation part 4.6279333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
2.0919 0.8965 0.7549
free energy = -0.122022283033E+03 energy without entropy= -0.121966022808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.7603047E-05 (-0.1937658E-04)
number of electron 69.0000010 magnetization
augmentation part 4.6279086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
2.3106 0.9875 0.9875 0.7887
free energy = -0.122022290636E+03 energy without entropy= -0.121966030114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1219084E-04 (-0.8294601E-05)
number of electron 69.0000010 magnetization
augmentation part 4.6280312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.3186 0.9750 0.9750 0.9399 0.9399
free energy = -0.122022302827E+03 energy without entropy= -0.121966042047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1415695E-04 (-0.5797612E-06)
number of electron 69.0000010 magnetization
augmentation part 4.6280063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
2.5052 1.7083 0.9996 0.9996 1.0970 0.7679
free energy = -0.122022316984E+03 energy without entropy= -0.121966056205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.3222839E-04 (-0.9587970E-06)
number of electron 69.0000010 magnetization
augmentation part 4.6280430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
2.6502 1.7217 0.9619 0.9619 1.3565 1.0149 0.7991
free energy = -0.122022349212E+03 energy without entropy= -0.121966088379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2405556E-04 (-0.3387168E-06)
number of electron 69.0000010 magnetization
augmentation part 4.6280068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
2.8463 2.4318 1.3286 1.3286 0.9989 0.9989 0.9257 0.7848
free energy = -0.122022373268E+03 energy without entropy= -0.121966112345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2187260E-04 (-0.4442589E-06)
number of electron 69.0000010 magnetization
augmentation part 4.6280132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
3.2467 2.2591 1.5706 1.5706 0.9803 0.9803 1.0548 0.7829 0.8852
free energy = -0.122022395140E+03 energy without entropy= -0.121966134073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9128708E-05 (-0.1460112E-06)
number of electron 69.0000010 magnetization
augmentation part 4.6280132 magnetization
free energy = -0.122022404269E+03 energy without entropy= -0.121966143155E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8042 2 -79.3040 3 -79.5695 4 -79.8740 5 -79.7867
6 -79.8990 7 -80.0058 8 -93.7250 9 -93.5240 10 -58.5812
11 -58.7723 12 -40.9118 13 -40.9116 14 -40.8291 15 -41.0701
16 -40.9056 17 -41.0397 18 -43.2202 19 -39.2616 20 -44.1058
21 -44.3129 22 -43.8711
E-fermi : -3.0735 XC(G=0): -2.7163 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1593 2.00000
2 -24.7346 2.00000
3 -24.2901 2.00000
4 -24.0106 2.00000
5 -23.9556 2.00000
6 -23.6911 2.00000
7 -23.4747 2.00000
8 -16.0728 2.00000
9 -15.8275 2.00000
10 -13.5408 2.00000
11 -12.9672 2.00000
12 -12.2146 2.00000
13 -11.6706 2.00000
14 -11.4887 2.00000
15 -11.1385 2.00000
16 -10.7526 2.00000
17 -10.1505 2.00000
18 -9.9308 2.00000
19 -9.8133 2.00000
20 -9.6661 2.00000
21 -8.7739 2.00000
22 -8.3328 2.00000
23 -8.1772 2.00000
24 -7.9437 2.00000
25 -7.6761 2.00000
26 -7.6250 2.00000
27 -7.2581 2.00000
28 -7.0024 2.00000
29 -6.8987 2.00000
30 -6.6981 2.00000
31 -6.5987 2.00000
32 -6.4040 2.00000
33 -6.0716 2.00000
34 -5.8776 2.00000
35 -3.0796 1.05179
36 -0.3361 -0.00000
37 0.7038 -0.00000
38 0.9618 -0.00000
39 0.9912 -0.00000
40 1.2196 -0.00000
41 1.3899 -0.00000
42 1.7802 -0.00000
43 2.0348 -0.00000
44 2.1486 -0.00000
45 2.2980 0.00000
46 2.3851 0.00000
47 2.4548 0.00000
48 2.4631 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1598 2.00000
2 -24.7350 2.00000
3 -24.2906 2.00000
4 -24.0112 2.00000
5 -23.9561 2.00000
6 -23.6916 2.00000
7 -23.4753 2.00000
8 -16.0731 2.00000
9 -15.8276 2.00000
10 -13.5410 2.00000
11 -12.9679 2.00000
12 -12.2156 2.00000
13 -11.6711 2.00000
14 -11.4896 2.00000
15 -11.1390 2.00000
16 -10.7531 2.00000
17 -10.1512 2.00000
18 -9.9402 2.00000
19 -9.8049 2.00000
20 -9.6668 2.00000
21 -8.7739 2.00000
22 -8.3340 2.00000
23 -8.1783 2.00000
24 -7.9434 2.00000
25 -7.6768 2.00000
26 -7.6276 2.00000
27 -7.2588 2.00000
28 -7.0034 2.00000
29 -6.8965 2.00000
30 -6.6994 2.00000
31 -6.6008 2.00000
32 -6.4064 2.00000
33 -6.0717 2.00000
34 -5.8820 2.00000
35 -3.0677 0.95073
36 -0.2821 -0.00000
37 0.4631 -0.00000
38 0.8491 -0.00000
39 1.1317 -0.00000
40 1.2814 -0.00000
41 1.5907 -0.00000
42 1.7124 -0.00000
43 1.8707 -0.00000
44 2.0213 -0.00000
45 2.0591 -0.00000
46 2.3484 0.00000
47 2.4105 0.00000
48 2.6101 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1599 2.00000
2 -24.7350 2.00000
3 -24.2906 2.00000
4 -24.0111 2.00000
5 -23.9560 2.00000
6 -23.6916 2.00000
7 -23.4753 2.00000
8 -16.0731 2.00000
9 -15.8277 2.00000
10 -13.5408 2.00000
11 -12.9683 2.00000
12 -12.2154 2.00000
13 -11.6711 2.00000
14 -11.4896 2.00000
15 -11.1392 2.00000
16 -10.7531 2.00000
17 -10.1510 2.00000
18 -9.9311 2.00000
19 -9.8139 2.00000
20 -9.6666 2.00000
21 -8.7760 2.00000
22 -8.3274 2.00000
23 -8.1794 2.00000
24 -7.9454 2.00000
25 -7.6778 2.00000
26 -7.6286 2.00000
27 -7.2567 2.00000
28 -7.0044 2.00000
29 -6.8994 2.00000
30 -6.6982 2.00000
31 -6.6020 2.00000
32 -6.4054 2.00000
33 -6.0728 2.00000
34 -5.8792 2.00000
35 -3.0804 1.05793
36 -0.1483 -0.00000
37 0.2390 -0.00000
38 1.0035 -0.00000
39 1.1636 -0.00000
40 1.3457 -0.00000
41 1.5132 -0.00000
42 1.7599 -0.00000
43 1.7845 -0.00000
44 1.8878 -0.00000
45 2.0397 -0.00000
46 2.3484 0.00000
47 2.4643 0.00000
48 2.6961 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1600 2.00000
2 -24.7350 2.00000
3 -24.2906 2.00000
4 -24.0111 2.00000
5 -23.9560 2.00000
6 -23.6916 2.00000
7 -23.4752 2.00000
8 -16.0730 2.00000
9 -15.8277 2.00000
10 -13.5412 2.00000
11 -12.9677 2.00000
12 -12.2154 2.00000
13 -11.6713 2.00000
14 -11.4894 2.00000
15 -11.1390 2.00000
16 -10.7532 2.00000
17 -10.1510 2.00000
18 -9.9311 2.00000
19 -9.8139 2.00000
20 -9.6667 2.00000
21 -8.7746 2.00000
22 -8.3335 2.00000
23 -8.1778 2.00000
24 -7.9445 2.00000
25 -7.6775 2.00000
26 -7.6261 2.00000
27 -7.2588 2.00000
28 -7.0032 2.00000
29 -6.8999 2.00000
30 -6.6995 2.00000
31 -6.6000 2.00000
32 -6.4052 2.00000
33 -6.0725 2.00000
34 -5.8784 2.00000
35 -3.0791 1.04741
36 -0.1592 -0.00000
37 0.2583 -0.00000
38 1.0323 -0.00000
39 1.1899 -0.00000
40 1.2010 -0.00000
41 1.4327 -0.00000
42 1.7432 -0.00000
43 1.8425 -0.00000
44 2.0461 -0.00000
45 2.0818 -0.00000
46 2.3973 0.00000
47 2.5329 0.00000
48 2.6340 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1598 2.00000
2 -24.7349 2.00000
3 -24.2906 2.00000
4 -24.0112 2.00000
5 -23.9561 2.00000
6 -23.6916 2.00000
7 -23.4751 2.00000
8 -16.0731 2.00000
9 -15.8276 2.00000
10 -13.5405 2.00000
11 -12.9684 2.00000
12 -12.2154 2.00000
13 -11.6708 2.00000
14 -11.4897 2.00000
15 -11.1389 2.00000
16 -10.7529 2.00000
17 -10.1513 2.00000
18 -9.9398 2.00000
19 -9.8049 2.00000
20 -9.6667 2.00000
21 -8.7754 2.00000
22 -8.3278 2.00000
23 -8.1798 2.00000
24 -7.9442 2.00000
25 -7.6776 2.00000
26 -7.6303 2.00000
27 -7.2564 2.00000
28 -7.0042 2.00000
29 -6.8962 2.00000
30 -6.6985 2.00000
31 -6.6031 2.00000
32 -6.4064 2.00000
33 -6.0720 2.00000
34 -5.8825 2.00000
35 -3.0680 0.95291
36 -0.0854 -0.00000
37 0.3641 -0.00000
38 0.5899 -0.00000
39 0.9727 -0.00000
40 1.3540 -0.00000
41 1.4825 -0.00000
42 1.7640 -0.00000
43 1.9637 -0.00000
44 1.9965 -0.00000
45 2.1585 -0.00000
46 2.3675 0.00000
47 2.4834 0.00000
48 2.7272 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1598 2.00000
2 -24.7349 2.00000
3 -24.2905 2.00000
4 -24.0112 2.00000
5 -23.9561 2.00000
6 -23.6916 2.00000
7 -23.4752 2.00000
8 -16.0731 2.00000
9 -15.8276 2.00000
10 -13.5407 2.00000
11 -12.9681 2.00000
12 -12.2153 2.00000
13 -11.6711 2.00000
14 -11.4897 2.00000
15 -11.1391 2.00000
16 -10.7529 2.00000
17 -10.1511 2.00000
18 -9.9311 2.00000
19 -9.8137 2.00000
20 -9.6665 2.00000
21 -8.7760 2.00000
22 -8.3275 2.00000
23 -8.1793 2.00000
24 -7.9453 2.00000
25 -7.6781 2.00000
26 -7.6288 2.00000
27 -7.2566 2.00000
28 -7.0041 2.00000
29 -6.8992 2.00000
30 -6.6985 2.00000
31 -6.6020 2.00000
32 -6.4053 2.00000
33 -6.0725 2.00000
34 -5.8792 2.00000
35 -3.0793 1.04905
36 -0.0270 -0.00000
37 0.3932 -0.00000
38 0.7005 -0.00000
39 0.7505 -0.00000
40 1.3386 -0.00000
41 1.4669 -0.00000
42 1.7476 -0.00000
43 1.9920 -0.00000
44 2.1417 -0.00000
45 2.1863 -0.00000
46 2.2416 -0.00000
47 2.4951 0.00000
48 2.6410 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1597 2.00000
2 -24.7350 2.00000
3 -24.2905 2.00000
4 -24.0112 2.00000
5 -23.9561 2.00000
6 -23.6916 2.00000
7 -23.4753 2.00000
8 -16.0731 2.00000
9 -15.8276 2.00000
10 -13.5408 2.00000
11 -12.9679 2.00000
12 -12.2154 2.00000
13 -11.6710 2.00000
14 -11.4898 2.00000
15 -11.1388 2.00000
16 -10.7530 2.00000
17 -10.1513 2.00000
18 -9.9402 2.00000
19 -9.8050 2.00000
20 -9.6666 2.00000
21 -8.7739 2.00000
22 -8.3341 2.00000
23 -8.1783 2.00000
24 -7.9433 2.00000
25 -7.6773 2.00000
26 -7.6277 2.00000
27 -7.2586 2.00000
28 -7.0031 2.00000
29 -6.8961 2.00000
30 -6.6995 2.00000
31 -6.6012 2.00000
32 -6.4065 2.00000
33 -6.0714 2.00000
34 -5.8819 2.00000
35 -3.0671 0.94549
36 -0.1242 -0.00000
37 0.3907 -0.00000
38 0.7147 -0.00000
39 0.9054 -0.00000
40 1.2362 -0.00000
41 1.5447 -0.00000
42 1.7600 -0.00000
43 1.8972 -0.00000
44 2.0402 -0.00000
45 2.1819 -0.00000
46 2.3509 0.00000
47 2.3886 0.00000
48 2.6674 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1594 2.00000
2 -24.7346 2.00000
3 -24.2901 2.00000
4 -24.0108 2.00000
5 -23.9558 2.00000
6 -23.6911 2.00000
7 -23.4747 2.00000
8 -16.0730 2.00000
9 -15.8274 2.00000
10 -13.5401 2.00000
11 -12.9680 2.00000
12 -12.2149 2.00000
13 -11.6703 2.00000
14 -11.4895 2.00000
15 -11.1386 2.00000
16 -10.7523 2.00000
17 -10.1511 2.00000
18 -9.9394 2.00000
19 -9.8045 2.00000
20 -9.6661 2.00000
21 -8.7749 2.00000
22 -8.3272 2.00000
23 -8.1791 2.00000
24 -7.9435 2.00000
25 -7.6773 2.00000
26 -7.6299 2.00000
27 -7.2555 2.00000
28 -7.0034 2.00000
29 -6.8953 2.00000
30 -6.6980 2.00000
31 -6.6024 2.00000
32 -6.4058 2.00000
33 -6.0708 2.00000
34 -5.8816 2.00000
35 -3.0670 0.94469
36 0.0359 -0.00000
37 0.4905 -0.00000
38 0.6805 -0.00000
39 0.8557 -0.00000
40 1.0201 -0.00000
41 1.1554 -0.00000
42 1.3647 -0.00000
43 1.6342 -0.00000
44 2.3149 0.00000
45 2.4521 0.00000
46 2.6552 0.00000
47 2.7867 0.00000
48 2.9177 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
13.694 -16.780 -0.039 0.003 0.056 0.050 -0.004 -0.070
-16.780 20.592 0.050 -0.004 -0.071 -0.063 0.005 0.089
-0.039 0.050 -10.341 -0.047 -0.045 12.786 0.062 0.060
0.003 -0.004 -0.047 -10.268 -0.033 0.062 12.688 0.043
0.056 -0.071 -0.045 -0.033 -10.317 0.060 0.043 12.753
0.050 -0.063 12.786 0.062 0.060 -15.730 -0.084 -0.080
-0.004 0.005 0.062 12.688 0.043 -0.084 -15.599 -0.058
-0.070 0.089 0.060 0.043 12.753 -0.080 -0.058 -15.686
total augmentation occupancy for first ion, spin component: 1
2.994 0.564 0.134 -0.009 -0.196 0.055 -0.004 -0.080
0.564 0.139 0.128 -0.008 -0.182 0.026 -0.001 -0.038
0.134 0.128 2.400 0.076 0.082 0.373 0.062 0.061
-0.009 -0.008 0.076 2.270 0.068 0.062 0.274 0.046
-0.196 -0.182 0.082 0.068 2.346 0.061 0.046 0.337
0.055 0.026 0.373 0.062 0.061 0.065 0.017 0.017
-0.004 -0.001 0.062 0.274 0.046 0.017 0.037 0.012
-0.080 -0.038 0.061 0.046 0.337 0.017 0.012 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130953
Edisp (eV): -0.46775
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 988.80926 987.38814 -150.02960 546.77389 325.31473 488.13107
Hartree 1979.22085 1987.10486 1068.65868 428.61295 234.31561 404.35139
E(xc) -301.74911 -301.99310 -302.72142 0.14544 0.35504 0.07119
Local -3780.13043 -3801.56240 -1773.42288 -967.85448 -545.36618 -894.40507
n-local -144.68473 -145.40057 -147.80144 1.82330 1.07897 1.75711
augment 36.59385 37.69598 39.53137 -0.49484 -0.91503 0.00264
Kinetic 1199.85715 1214.08624 1243.73465 -8.87340 -14.72611 0.27708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.15999 -0.07100 -0.04509 -0.08114 -0.00829 -0.11959
-------------------------------------------------------------------------------------
Total -5.21282 -5.72151 -5.06541 0.05172 0.04874 0.06582
in kB -8.35186 -9.16688 -8.11569 0.08287 0.07808 0.10545
external pressure = -8.54 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.199E+03 0.166E+03 -.248E+02 0.222E+03 -.182E+03 0.259E+02 -.227E+02 0.162E+02 -.102E+01 -.525E-04 0.304E-03 0.676E-04
0.111E+03 -.281E+03 0.609E+02 -.111E+03 0.318E+03 -.506E+02 0.771E+00 -.366E+02 -.102E+02 -.172E-03 -.972E-03 -.181E-03
-.115E+02 -.151E+02 -.313E+03 0.434E+02 0.777E+01 0.333E+03 -.319E+02 0.728E+01 -.197E+02 0.119E-03 -.599E-04 0.594E-03
-.234E+03 0.537E+02 0.588E+02 0.255E+03 -.759E+02 -.729E+02 -.216E+02 0.222E+02 0.141E+02 0.653E-04 -.430E-04 0.136E-03
0.217E+03 0.622E+02 -.206E+03 -.231E+03 -.280E+02 0.219E+03 0.133E+02 -.343E+02 -.131E+02 0.863E-04 0.366E-03 0.470E-04
-.215E+01 -.919E+02 0.195E+03 0.248E+02 0.115E+03 -.201E+03 -.228E+02 -.231E+02 0.612E+01 -.500E-03 0.225E-03 -.604E-03
-.430E+01 0.274E+03 0.938E+02 -.254E+02 -.296E+03 -.858E+02 0.297E+02 0.217E+02 -.805E+01 -.534E-03 0.226E-03 0.164E-04
0.190E+01 0.843E+02 0.124E+02 -.328E+01 -.848E+02 -.122E+02 0.146E+01 0.503E+00 -.323E+00 0.839E-04 -.878E-04 0.227E-03
-.348E+02 -.861E+01 -.364E+02 0.324E+02 0.114E+02 0.363E+02 0.235E+01 -.293E+01 0.148E+00 0.633E-04 -.832E-03 0.855E-03
-.112E+03 -.184E+03 -.461E+02 0.114E+03 0.191E+03 0.481E+02 -.204E+01 -.689E+01 -.197E+01 0.204E-03 -.313E-04 0.276E-03
0.176E+03 -.791E+01 0.148E+03 -.183E+03 0.761E+01 -.151E+03 0.655E+01 0.474E+00 0.296E+01 -.450E-03 0.487E-03 -.672E-03
0.148E+02 -.679E+02 0.234E+02 -.184E+02 0.715E+02 -.261E+02 0.368E+01 -.348E+01 0.258E+01 0.782E-04 -.128E-03 0.480E-04
-.687E+02 -.354E+02 0.105E+02 0.741E+02 0.366E+02 -.120E+02 -.543E+01 -.117E+01 0.151E+01 0.176E-04 -.122E-03 0.398E-04
-.157E+02 -.346E+02 -.721E+02 0.151E+02 0.351E+02 0.778E+02 0.689E+00 -.555E+00 -.562E+01 0.430E-04 -.135E-03 -.326E-05
0.253E+02 0.501E+02 0.599E+02 -.254E+02 -.546E+02 -.632E+02 0.885E-01 0.459E+01 0.327E+01 -.489E-04 0.180E-03 -.690E-04
0.725E+02 0.440E+00 -.150E+02 -.767E+02 -.677E+00 0.187E+02 0.426E+01 0.276E+00 -.374E+01 0.382E-04 0.113E-03 -.150E-03
0.291E+02 -.517E+02 0.551E+02 -.298E+02 0.560E+02 -.582E+02 0.726E+00 -.452E+01 0.321E+01 -.544E-04 0.568E-04 -.129E-03
0.528E+02 -.134E+02 0.702E+02 -.570E+02 0.991E+01 -.760E+02 0.428E+01 0.342E+01 0.573E+01 -.398E-03 -.331E-03 -.556E-03
-.374E+02 0.128E+02 0.456E+01 0.373E+02 -.129E+02 -.459E+01 0.377E-01 0.373E-01 0.106E-02 0.103E-03 0.407E-05 -.282E-04
0.509E+02 0.967E+02 -.458E+02 -.534E+02 -.104E+03 0.480E+02 0.256E+01 0.766E+01 -.212E+01 0.103E-03 0.129E-03 -.106E-04
-.833E+02 0.496E+02 0.582E+02 0.904E+02 -.518E+02 -.622E+02 -.704E+01 0.226E+01 0.399E+01 -.122E-03 0.884E-04 0.925E-04
0.872E+02 -.300E+02 -.661E+02 -.945E+02 0.319E+02 0.689E+02 0.745E+01 -.204E+01 -.293E+01 0.279E-03 -.114E-03 0.102E-05
-----------------------------------------------------------------------------------------------
0.356E+02 0.289E+02 0.253E+02 0.853E-13 0.128E-12 0.853E-13 -.356E+02 -.289E+02 -.252E+02 -.105E-02 -.676E-03 -.192E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65531 4.31443 5.11371 0.054143 0.152551 0.138981
4.85940 6.87310 4.88927 -0.087062 0.092578 0.052766
5.62203 5.96892 7.30973 -0.117512 0.002224 0.109333
7.44190 6.30880 5.47507 0.105325 0.031941 -0.066345
3.08156 3.52823 5.63344 -0.090308 -0.013715 0.090720
3.78326 4.77726 3.39784 -0.036128 -0.157269 0.024020
4.50066 2.13666 3.95062 0.013735 0.055720 -0.045885
4.27483 3.65719 4.52067 0.064207 0.079060 -0.078990
5.86319 5.85121 5.68876 -0.081302 -0.115270 0.049512
7.70795 7.67678 5.87733 -0.131909 -0.042854 0.033973
2.50693 4.65238 2.74157 -0.043534 0.176752 -0.129353
6.99473 8.34710 5.37349 0.091616 0.108767 -0.100096
8.74126 7.90193 5.58714 0.027686 0.029990 -0.021945
7.57750 7.78280 6.96470 0.112032 -0.019063 0.059008
2.49733 3.75211 2.10691 -0.031439 -0.002077 -0.045382
1.68396 4.59476 3.47524 0.053541 0.029974 0.009221
2.37178 5.54913 2.10822 0.011207 -0.197432 0.110642
4.34095 6.42435 4.18444 0.012255 -0.024711 -0.059340
9.16058 5.69667 5.23283 -0.082115 -0.127405 -0.024717
2.80342 2.62822 5.86354 0.005481 0.001659 0.065412
5.32097 1.90383 3.49262 0.075233 0.027462 -0.048209
4.73494 6.20856 7.62690 0.074850 -0.088882 -0.123329
-----------------------------------------------------------------------------------
total drift: 0.002701 -0.003817 0.027208
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.4901574164 eV
energy without entropy= -122.4338963019 energy(sigma->0) = -122.47140371
d Force = 0.2446539E-02[-0.362E-03, 0.525E-02] d Energy = 0.2528237E-02-0.817E-04
d Force =-0.1161713E+01[-0.114E+01,-0.119E+01] d Ewald =-0.1161729E+01 0.160E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3737918E-02 (-0.8296947E-01)
number of electron 69.0000015 magnetization
augmentation part 4.6271496 magnetization
free energy = -0.122026133059E+03 energy without entropy= -0.121969874720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1395971E-02 (-0.1771503E-02)
number of electron 69.0000015 magnetization
augmentation part 4.6280489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
0.9281
free energy = -0.122027529030E+03 energy without entropy= -0.121971269693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.9335304E-04 (-0.4373880E-04)
number of electron 69.0000015 magnetization
augmentation part 4.6277498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
1.0223 1.8195
free energy = -0.122027435677E+03 energy without entropy= -0.121971176494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.2635696E-04 (-0.2914425E-04)
number of electron 69.0000015 magnetization
augmentation part 4.6276120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
2.2435 0.8798 0.8798
free energy = -0.122027409320E+03 energy without entropy= -0.121971150531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2513043E-06 (-0.5716897E-05)
number of electron 69.0000015 magnetization
augmentation part 4.6276120 magnetization
free energy = -0.122027409571E+03 energy without entropy= -0.121971150642E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8125 2 -79.3132 3 -79.5775 4 -79.8702 5 -79.7722
6 -79.9199 7 -80.0051 8 -93.7290 9 -93.5326 10 -58.5799
11 -58.7848 12 -40.8877 13 -40.8697 14 -40.8071 15 -41.0658
16 -40.9065 17 -41.0924 18 -43.2221 19 -39.2527 20 -44.1162
21 -44.3084 22 -43.9075
E-fermi : -3.0624 XC(G=0): -2.7059 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1648 2.00000
2 -24.7361 2.00000
3 -24.2980 2.00000
4 -24.0032 2.00000
5 -23.9665 2.00000
6 -23.7058 2.00000
7 -23.4823 2.00000
8 -16.0949 2.00000
9 -15.8004 2.00000
10 -13.5414 2.00000
11 -12.9718 2.00000
12 -12.2057 2.00000
13 -11.6735 2.00000
14 -11.4937 2.00000
15 -11.1472 2.00000
16 -10.7430 2.00000
17 -10.1713 2.00000
18 -9.9376 2.00000
19 -9.8059 2.00000
20 -9.6644 2.00000
21 -8.7867 2.00000
22 -8.3379 2.00000
23 -8.1825 2.00000
24 -7.9285 2.00000
25 -7.6803 2.00000
26 -7.6314 2.00000
27 -7.2404 2.00000
28 -7.0068 2.00000
29 -6.8969 2.00000
30 -6.7064 2.00000
31 -6.6079 2.00000
32 -6.4079 2.00000
33 -6.0885 2.00000
34 -5.8713 2.00000
35 -3.0686 1.05213
36 -0.3300 -0.00000
37 0.7100 -0.00000
38 0.9732 -0.00000
39 1.0027 -0.00000
40 1.2247 -0.00000
41 1.3858 -0.00000
42 1.7873 -0.00000
43 2.0393 -0.00000
44 2.1638 -0.00000
45 2.3085 0.00000
46 2.3902 0.00000
47 2.4650 0.00000
48 2.4657 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1652 2.00000
2 -24.7365 2.00000
3 -24.2985 2.00000
4 -24.0038 2.00000
5 -23.9671 2.00000
6 -23.7064 2.00000
7 -23.4829 2.00000
8 -16.0952 2.00000
9 -15.8006 2.00000
10 -13.5415 2.00000
11 -12.9725 2.00000
12 -12.2067 2.00000
13 -11.6740 2.00000
14 -11.4946 2.00000
15 -11.1477 2.00000
16 -10.7434 2.00000
17 -10.1719 2.00000
18 -9.9466 2.00000
19 -9.7981 2.00000
20 -9.6650 2.00000
21 -8.7868 2.00000
22 -8.3390 2.00000
23 -8.1836 2.00000
24 -7.9283 2.00000
25 -7.6810 2.00000
26 -7.6339 2.00000
27 -7.2411 2.00000
28 -7.0079 2.00000
29 -6.8945 2.00000
30 -6.7078 2.00000
31 -6.6102 2.00000
32 -6.4103 2.00000
33 -6.0889 2.00000
34 -5.8752 2.00000
35 -3.0566 0.95030
36 -0.2780 -0.00000
37 0.4731 -0.00000
38 0.8606 -0.00000
39 1.1354 -0.00000
40 1.2921 -0.00000
41 1.5848 -0.00000
42 1.7168 -0.00000
43 1.8786 -0.00000
44 2.0384 -0.00000
45 2.0742 -0.00000
46 2.3611 0.00000
47 2.4038 0.00000
48 2.6106 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1653 2.00000
2 -24.7365 2.00000
3 -24.2985 2.00000
4 -24.0037 2.00000
5 -23.9670 2.00000
6 -23.7064 2.00000
7 -23.4829 2.00000
8 -16.0952 2.00000
9 -15.8006 2.00000
10 -13.5414 2.00000
11 -12.9729 2.00000
12 -12.2065 2.00000
13 -11.6740 2.00000
14 -11.4946 2.00000
15 -11.1479 2.00000
16 -10.7434 2.00000
17 -10.1718 2.00000
18 -9.9380 2.00000
19 -9.8065 2.00000
20 -9.6649 2.00000
21 -8.7888 2.00000
22 -8.3324 2.00000
23 -8.1846 2.00000
24 -7.9303 2.00000
25 -7.6822 2.00000
26 -7.6346 2.00000
27 -7.2391 2.00000
28 -7.0088 2.00000
29 -6.8978 2.00000
30 -6.7065 2.00000
31 -6.6110 2.00000
32 -6.4093 2.00000
33 -6.0897 2.00000
34 -5.8728 2.00000
35 -3.0693 1.05844
36 -0.1422 -0.00000
37 0.2474 -0.00000
38 1.0206 -0.00000
39 1.1566 -0.00000
40 1.3522 -0.00000
41 1.5224 -0.00000
42 1.7641 -0.00000
43 1.7887 -0.00000
44 1.9038 -0.00000
45 2.0427 -0.00000
46 2.3527 0.00000
47 2.4618 0.00000
48 2.7036 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1654 2.00000
2 -24.7365 2.00000
3 -24.2985 2.00000
4 -24.0037 2.00000
5 -23.9670 2.00000
6 -23.7064 2.00000
7 -23.4828 2.00000
8 -16.0951 2.00000
9 -15.8006 2.00000
10 -13.5417 2.00000
11 -12.9723 2.00000
12 -12.2065 2.00000
13 -11.6742 2.00000
14 -11.4945 2.00000
15 -11.1477 2.00000
16 -10.7435 2.00000
17 -10.1718 2.00000
18 -9.9379 2.00000
19 -9.8066 2.00000
20 -9.6650 2.00000
21 -8.7874 2.00000
22 -8.3385 2.00000
23 -8.1831 2.00000
24 -7.9294 2.00000
25 -7.6816 2.00000
26 -7.6325 2.00000
27 -7.2410 2.00000
28 -7.0076 2.00000
29 -6.8981 2.00000
30 -6.7078 2.00000
31 -6.6092 2.00000
32 -6.4091 2.00000
33 -6.0893 2.00000
34 -5.8721 2.00000
35 -3.0681 1.04762
36 -0.1534 -0.00000
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40 1.2121 -0.00000
41 1.4299 -0.00000
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46 2.4080 0.00000
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48 2.6435 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1653 2.00000
2 -24.7364 2.00000
3 -24.2984 2.00000
4 -24.0038 2.00000
5 -23.9671 2.00000
6 -23.7064 2.00000
7 -23.4827 2.00000
8 -16.0952 2.00000
9 -15.8005 2.00000
10 -13.5411 2.00000
11 -12.9730 2.00000
12 -12.2065 2.00000
13 -11.6738 2.00000
14 -11.4948 2.00000
15 -11.1476 2.00000
16 -10.7432 2.00000
17 -10.1719 2.00000
18 -9.9463 2.00000
19 -9.7981 2.00000
20 -9.6649 2.00000
21 -8.7882 2.00000
22 -8.3328 2.00000
23 -8.1851 2.00000
24 -7.9291 2.00000
25 -7.6820 2.00000
26 -7.6362 2.00000
27 -7.2388 2.00000
28 -7.0086 2.00000
29 -6.8944 2.00000
30 -6.7068 2.00000
31 -6.6123 2.00000
32 -6.4103 2.00000
33 -6.0893 2.00000
34 -5.8757 2.00000
35 -3.0568 0.95266
36 -0.0844 -0.00000
37 0.3734 -0.00000
38 0.6130 -0.00000
39 0.9698 -0.00000
40 1.3604 -0.00000
41 1.4815 -0.00000
42 1.7785 -0.00000
43 1.9673 -0.00000
44 1.9987 -0.00000
45 2.1700 -0.00000
46 2.3820 0.00000
47 2.4742 0.00000
48 2.7242 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1653 2.00000
2 -24.7364 2.00000
3 -24.2984 2.00000
4 -24.0038 2.00000
5 -23.9670 2.00000
6 -23.7064 2.00000
7 -23.4827 2.00000
8 -16.0952 2.00000
9 -15.8006 2.00000
10 -13.5413 2.00000
11 -12.9727 2.00000
12 -12.2064 2.00000
13 -11.6741 2.00000
14 -11.4948 2.00000
15 -11.1478 2.00000
16 -10.7432 2.00000
17 -10.1719 2.00000
18 -9.9380 2.00000
19 -9.8063 2.00000
20 -9.6648 2.00000
21 -8.7888 2.00000
22 -8.3325 2.00000
23 -8.1845 2.00000
24 -7.9302 2.00000
25 -7.6825 2.00000
26 -7.6348 2.00000
27 -7.2389 2.00000
28 -7.0085 2.00000
29 -6.8976 2.00000
30 -6.7069 2.00000
31 -6.6111 2.00000
32 -6.4093 2.00000
33 -6.0894 2.00000
34 -5.8728 2.00000
35 -3.0683 1.04941
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39 0.7572 -0.00000
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48 2.6365 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1652 2.00000
2 -24.7365 2.00000
3 -24.2983 2.00000
4 -24.0037 2.00000
5 -23.9671 2.00000
6 -23.7064 2.00000
7 -23.4828 2.00000
8 -16.0952 2.00000
9 -15.8006 2.00000
10 -13.5414 2.00000
11 -12.9725 2.00000
12 -12.2065 2.00000
13 -11.6740 2.00000
14 -11.4948 2.00000
15 -11.1475 2.00000
16 -10.7433 2.00000
17 -10.1720 2.00000
18 -9.9466 2.00000
19 -9.7982 2.00000
20 -9.6649 2.00000
21 -8.7868 2.00000
22 -8.3391 2.00000
23 -8.1836 2.00000
24 -7.9281 2.00000
25 -7.6815 2.00000
26 -7.6339 2.00000
27 -7.2409 2.00000
28 -7.0076 2.00000
29 -6.8941 2.00000
30 -6.7078 2.00000
31 -6.6105 2.00000
32 -6.4104 2.00000
33 -6.0886 2.00000
34 -5.8752 2.00000
35 -3.0559 0.94506
36 -0.1204 -0.00000
37 0.3987 -0.00000
38 0.7207 -0.00000
39 0.9187 -0.00000
40 1.2503 -0.00000
41 1.5397 -0.00000
42 1.7672 -0.00000
43 1.9011 -0.00000
44 2.0461 -0.00000
45 2.1988 -0.00000
46 2.3510 0.00000
47 2.3994 0.00000
48 2.6772 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1649 2.00000
2 -24.7361 2.00000
3 -24.2980 2.00000
4 -24.0034 2.00000
5 -23.9668 2.00000
6 -23.7059 2.00000
7 -23.4823 2.00000
8 -16.0951 2.00000
9 -15.8003 2.00000
10 -13.5407 2.00000
11 -12.9726 2.00000
12 -12.2060 2.00000
13 -11.6732 2.00000
14 -11.4945 2.00000
15 -11.1472 2.00000
16 -10.7426 2.00000
17 -10.1718 2.00000
18 -9.9459 2.00000
19 -9.7977 2.00000
20 -9.6644 2.00000
21 -8.7878 2.00000
22 -8.3322 2.00000
23 -8.1844 2.00000
24 -7.9284 2.00000
25 -7.6817 2.00000
26 -7.6357 2.00000
27 -7.2379 2.00000
28 -7.0079 2.00000
29 -6.8935 2.00000
30 -6.7064 2.00000
31 -6.6116 2.00000
32 -6.4097 2.00000
33 -6.0881 2.00000
34 -5.8748 2.00000
35 -3.0559 0.94439
36 0.0385 -0.00000
37 0.4949 -0.00000
38 0.7087 -0.00000
39 0.8494 -0.00000
40 1.0313 -0.00000
41 1.1544 -0.00000
42 1.3805 -0.00000
43 1.6397 -0.00000
44 2.3188 0.00000
45 2.4430 0.00000
46 2.6646 0.00000
47 2.7956 0.00000
48 2.9255 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
13.695 -16.782 -0.040 0.003 0.056 0.050 -0.004 -0.070
-16.782 20.594 0.051 -0.004 -0.071 -0.064 0.005 0.090
-0.040 0.051 -10.343 -0.047 -0.044 12.789 0.062 0.059
0.003 -0.004 -0.047 -10.270 -0.033 0.062 12.691 0.043
0.056 -0.071 -0.044 -0.033 -10.318 0.059 0.043 12.755
0.050 -0.064 12.789 0.062 0.059 -15.734 -0.084 -0.079
-0.004 0.005 0.062 12.691 0.043 -0.084 -15.602 -0.058
-0.070 0.090 0.059 0.043 12.755 -0.079 -0.058 -15.689
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.135 -0.009 -0.196 0.055 -0.004 -0.080
0.564 0.140 0.129 -0.008 -0.183 0.026 -0.001 -0.038
0.135 0.129 2.401 0.077 0.082 0.373 0.062 0.061
-0.009 -0.008 0.077 2.270 0.068 0.062 0.274 0.046
-0.196 -0.183 0.082 0.068 2.345 0.061 0.046 0.337
0.055 0.026 0.373 0.062 0.061 0.065 0.017 0.017
-0.004 -0.001 0.062 0.274 0.046 0.017 0.037 0.012
-0.080 -0.038 0.061 0.046 0.337 0.017 0.012 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130947
Edisp (eV): -0.46780
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 986.58423 989.19652 -150.34433 543.63983 324.13334 486.70559
Hartree 1978.69724 1987.74810 1067.58045 426.78991 234.05612 402.96304
E(xc) -301.73410 -301.98555 -302.70760 0.14759 0.35327 0.06674
Local -3777.66166 -3803.82962 -1771.90440 -962.92028 -544.16832 -891.62455
n-local -144.79869 -145.34457 -147.77065 1.70579 1.05809 1.82033
augment 36.59987 37.68963 39.52201 -0.48529 -0.90412 0.01017
Kinetic 1199.92810 1214.09522 1243.45806 -8.75650 -14.52387 0.32127
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16135 -0.07511 -0.04440 -0.08143 -0.00874 -0.11898
-------------------------------------------------------------------------------------
Total -5.51603 -5.47506 -5.18054 0.03961 -0.00424 0.14361
in kB -8.83765 -8.77202 -8.30014 0.06346 -0.00679 0.23009
external pressure = -8.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.199E+03 0.166E+03 -.246E+02 0.222E+03 -.182E+03 0.258E+02 -.228E+02 0.164E+02 -.107E+01 0.249E-02 0.852E-02 -.516E-02
0.111E+03 -.281E+03 0.607E+02 -.112E+03 0.317E+03 -.504E+02 0.702E+00 -.366E+02 -.103E+02 -.134E-01 0.104E-01 -.120E-02
-.118E+02 -.154E+02 -.313E+03 0.439E+02 0.827E+01 0.332E+03 -.320E+02 0.714E+01 -.197E+02 -.201E-01 -.776E-03 0.275E-02
-.233E+03 0.542E+02 0.591E+02 0.255E+03 -.766E+02 -.733E+02 -.215E+02 0.224E+02 0.142E+02 0.795E-02 -.862E-02 -.123E-01
0.217E+03 0.622E+02 -.205E+03 -.230E+03 -.278E+02 0.219E+03 0.132E+02 -.343E+02 -.132E+02 -.103E-02 0.561E-03 0.425E-02
-.197E+01 -.915E+02 0.195E+03 0.245E+02 0.114E+03 -.201E+03 -.227E+02 -.230E+02 0.620E+01 0.284E-02 -.144E-02 -.844E-02
-.478E+01 0.274E+03 0.929E+02 -.247E+02 -.296E+03 -.845E+02 0.295E+02 0.220E+02 -.847E+01 0.131E-01 0.808E-02 0.178E-02
0.231E+01 0.841E+02 0.126E+02 -.368E+01 -.846E+02 -.124E+02 0.140E+01 0.466E+00 -.156E+00 -.295E-03 0.693E-02 -.694E-02
-.350E+02 -.946E+01 -.363E+02 0.325E+02 0.122E+02 0.362E+02 0.251E+01 -.274E+01 0.133E+00 -.511E-02 0.851E-03 -.756E-02
-.112E+03 -.184E+03 -.464E+02 0.114E+03 0.191E+03 0.484E+02 -.194E+01 -.684E+01 -.200E+01 -.326E-03 -.960E-02 -.435E-02
0.176E+03 -.785E+01 0.148E+03 -.182E+03 0.745E+01 -.151E+03 0.658E+01 0.378E+00 0.301E+01 -.948E-04 0.695E-02 -.712E-02
0.146E+02 -.679E+02 0.235E+02 -.180E+02 0.714E+02 -.261E+02 0.363E+01 -.348E+01 0.258E+01 -.195E-02 -.325E-03 -.204E-02
-.685E+02 -.354E+02 0.104E+02 0.738E+02 0.366E+02 -.118E+02 -.538E+01 -.118E+01 0.149E+01 0.224E-02 -.119E-02 -.132E-02
-.159E+02 -.345E+02 -.721E+02 0.153E+02 0.350E+02 0.776E+02 0.660E+00 -.552E+00 -.560E+01 -.102E-03 -.981E-03 0.203E-02
0.252E+02 0.500E+02 0.598E+02 -.254E+02 -.545E+02 -.630E+02 0.873E-01 0.457E+01 0.325E+01 0.402E-03 0.156E-02 -.670E-03
0.724E+02 0.399E+00 -.151E+02 -.766E+02 -.640E+00 0.188E+02 0.424E+01 0.274E+00 -.374E+01 0.791E-03 0.142E-02 -.195E-02
0.292E+02 -.519E+02 0.552E+02 -.299E+02 0.563E+02 -.584E+02 0.745E+00 -.457E+01 0.325E+01 0.407E-03 -.459E-03 0.256E-03
0.530E+02 -.134E+02 0.700E+02 -.572E+02 0.100E+02 -.758E+02 0.427E+01 0.340E+01 0.570E+01 0.317E-03 0.109E-02 0.804E-03
-.375E+02 0.129E+02 0.457E+01 0.374E+02 -.131E+02 -.459E+01 0.368E-01 0.366E-01 0.982E-03 0.220E-03 0.507E-03 -.730E-03
0.509E+02 0.970E+02 -.457E+02 -.535E+02 -.105E+03 0.480E+02 0.257E+01 0.772E+01 -.213E+01 -.333E-03 0.619E-03 -.237E-03
-.831E+02 0.492E+02 0.587E+02 0.902E+02 -.514E+02 -.628E+02 -.702E+01 0.222E+01 0.403E+01 0.800E-03 0.662E-03 -.170E-02
0.875E+02 -.296E+02 -.662E+02 -.951E+02 0.316E+02 0.691E+02 0.754E+01 -.203E+01 -.295E+01 -.208E-02 -.175E-04 0.675E-03
-----------------------------------------------------------------------------------------------
0.357E+02 0.284E+02 0.255E+02 0.568E-13 0.171E-12 0.242E-12 -.357E+02 -.284E+02 -.254E+02 -.132E-01 0.247E-01 -.492E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65681 4.31591 5.11435 0.017130 0.134693 0.110006
4.85698 6.87731 4.89140 -0.113920 0.044889 0.010352
5.61852 5.96957 7.30923 0.005414 -0.030868 0.063543
7.44328 6.30792 5.47308 -0.019949 -0.019976 -0.056129
3.08269 3.52739 5.63563 -0.005639 0.102377 0.005686
3.78424 4.77560 3.39762 -0.072632 -0.091420 -0.042614
4.50567 2.13677 3.95613 0.019430 0.056563 -0.065867
4.27612 3.65939 4.51905 0.023070 -0.002257 0.048620
5.85967 5.85179 5.68857 0.034752 -0.053270 0.049605
7.70636 7.67358 5.87645 -0.016596 0.075627 0.030767
2.50683 4.65418 2.74009 -0.034054 -0.005765 -0.032173
6.99582 8.34820 5.37022 0.110855 0.060057 -0.055078
8.74245 7.90279 5.58651 -0.061949 -0.001331 0.003133
7.57960 7.77981 6.96587 0.095336 -0.019474 0.005449
2.49713 3.75188 2.10510 -0.038241 0.044970 -0.009275
1.68494 4.59690 3.47654 0.072042 0.025244 -0.020714
2.37145 5.54672 2.10920 0.011252 -0.076441 0.035096
4.33647 6.42938 4.18586 0.048491 0.000574 -0.020022
9.15692 5.68783 5.23110 -0.085051 -0.122480 -0.023130
2.80578 2.62881 5.86454 -0.017870 -0.090961 0.085069
5.32413 1.90840 3.49226 0.069003 0.022224 -0.045816
4.73259 6.20429 7.62522 -0.040873 -0.052976 -0.076508
-----------------------------------------------------------------------------------
total drift: -0.002616 0.002108 0.020791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.4952126524 eV
energy without entropy= -122.4389537231 energy(sigma->0) = -122.47645968
d Force = 0.5074030E-02[ 0.300E-02, 0.715E-02] d Energy = 0.5055236E-02 0.188E-04
d Force = 0.7313574E+00[ 0.738E+00, 0.725E+00] d Ewald = 0.7313600E+00-0.265E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005055 1 .order -0.005074 -0.007152 -0.002996
(g-gl).g = 0.245E-01 g.g = 0.213E-01 gl.gl = 0.774E-01
g(Force) = 0.213E-01 g(Stress)= 0.000E+00 ortho =-0.192E-02
gamma = 0.31638
trial = 0.34592
opt step = 0.59522 (harmonic = 0.59522) maximal distance =0.00946853
next E = -122.496311 (d E = -0.00615)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3211595E-03 (-0.4312380E-01)
number of electron 69.0000020 magnetization
augmentation part 4.6270043 magnetization
free energy = -0.122027730479E+03 energy without entropy= -0.121971473409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.7315467E-03 (-0.9363583E-03)
number of electron 69.0000020 magnetization
augmentation part 4.6276741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9273
0.9273
free energy = -0.122028462026E+03 energy without entropy= -0.121972204263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.5412033E-04 (-0.2140523E-04)
number of electron 69.0000020 magnetization
augmentation part 4.6274639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
1.0083 1.9111
free energy = -0.122028407906E+03 energy without entropy= -0.121972150317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1482399E-04 (-0.1756284E-04)
number of electron 69.0000020 magnetization
augmentation part 4.6273510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
2.2445 0.8646 0.8646
free energy = -0.122028393082E+03 energy without entropy= -0.121972135821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.4134897E-05 (-0.3213998E-05)
number of electron 69.0000020 magnetization
augmentation part 4.6273510 magnetization
free energy = -0.122028397217E+03 energy without entropy= -0.121972139848E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8190 2 -79.3238 3 -79.5815 4 -79.8682 5 -79.7614
6 -79.9366 7 -80.0034 8 -93.7321 9 -93.5386 10 -58.5760
11 -58.7961 12 -40.8688 13 -40.8383 14 -40.7897 15 -41.0659
16 -40.9100 17 -41.1353 18 -43.2249 19 -39.2463 20 -44.1236
21 -44.3047 22 -43.9345
E-fermi : -3.0544 XC(G=0): -2.7031 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1695 2.00000
2 -24.7374 2.00000
3 -24.3043 2.00000
4 -23.9975 2.00000
5 -23.9744 2.00000
6 -23.7164 2.00000
7 -23.4892 2.00000
8 -16.1140 2.00000
9 -15.7791 2.00000
10 -13.5418 2.00000
11 -12.9750 2.00000
12 -12.1988 2.00000
13 -11.6765 2.00000
14 -11.4972 2.00000
15 -11.1550 2.00000
16 -10.7358 2.00000
17 -10.1886 2.00000
18 -9.9449 2.00000
19 -9.8002 2.00000
20 -9.6618 2.00000
21 -8.7969 2.00000
22 -8.3420 2.00000
23 -8.1861 2.00000
24 -7.9171 2.00000
25 -7.6835 2.00000
26 -7.6362 2.00000
27 -7.2273 2.00000
28 -7.0101 2.00000
29 -6.8964 2.00000
30 -6.7128 2.00000
31 -6.6148 2.00000
32 -6.4115 2.00000
33 -6.1024 2.00000
34 -5.8664 2.00000
35 -3.0606 1.05238
36 -0.3282 -0.00000
37 0.7128 -0.00000
38 0.9738 -0.00000
39 1.0102 -0.00000
40 1.2267 -0.00000
41 1.3831 -0.00000
42 1.7890 -0.00000
43 2.0402 -0.00000
44 2.1678 -0.00000
45 2.3122 0.00000
46 2.3924 0.00000
47 2.4648 0.00000
48 2.4706 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1699 2.00000
2 -24.7377 2.00000
3 -24.3048 2.00000
4 -23.9981 2.00000
5 -23.9749 2.00000
6 -23.7169 2.00000
7 -23.4898 2.00000
8 -16.1142 2.00000
9 -15.7792 2.00000
10 -13.5419 2.00000
11 -12.9757 2.00000
12 -12.1997 2.00000
13 -11.6771 2.00000
14 -11.4981 2.00000
15 -11.1554 2.00000
16 -10.7363 2.00000
17 -10.1891 2.00000
18 -9.9534 2.00000
19 -9.7929 2.00000
20 -9.6624 2.00000
21 -8.7970 2.00000
22 -8.3431 2.00000
23 -8.1872 2.00000
24 -7.9169 2.00000
25 -7.6842 2.00000
26 -7.6386 2.00000
27 -7.2279 2.00000
28 -7.0114 2.00000
29 -6.8938 2.00000
30 -6.7142 2.00000
31 -6.6172 2.00000
32 -6.4138 2.00000
33 -6.1030 2.00000
34 -5.8700 2.00000
35 -3.0485 0.95000
36 -0.2774 -0.00000
37 0.4772 -0.00000
38 0.8662 -0.00000
39 1.1360 -0.00000
40 1.2965 -0.00000
41 1.5804 -0.00000
42 1.7173 -0.00000
43 1.8825 -0.00000
44 2.0428 -0.00000
45 2.0794 -0.00000
46 2.3667 0.00000
47 2.3986 0.00000
48 2.6091 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1701 2.00000
2 -24.7378 2.00000
3 -24.3048 2.00000
4 -23.9980 2.00000
5 -23.9749 2.00000
6 -23.7169 2.00000
7 -23.4898 2.00000
8 -16.1143 2.00000
9 -15.7793 2.00000
10 -13.5418 2.00000
11 -12.9761 2.00000
12 -12.1995 2.00000
13 -11.6770 2.00000
14 -11.4981 2.00000
15 -11.1557 2.00000
16 -10.7362 2.00000
17 -10.1891 2.00000
18 -9.9452 2.00000
19 -9.8007 2.00000
20 -9.6623 2.00000
21 -8.7990 2.00000
22 -8.3365 2.00000
23 -8.1881 2.00000
24 -7.9189 2.00000
25 -7.6857 2.00000
26 -7.6391 2.00000
27 -7.2261 2.00000
28 -7.0121 2.00000
29 -6.8973 2.00000
30 -6.7129 2.00000
31 -6.6178 2.00000
32 -6.4128 2.00000
33 -6.1038 2.00000
34 -5.8677 2.00000
35 -3.0614 1.05880
36 -0.1392 -0.00000
37 0.2490 -0.00000
38 1.0281 -0.00000
39 1.1505 -0.00000
40 1.3551 -0.00000
41 1.5278 -0.00000
42 1.7632 -0.00000
43 1.7882 -0.00000
44 1.9097 -0.00000
45 2.0424 -0.00000
46 2.3552 0.00000
47 2.4620 0.00000
48 2.7029 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1701 2.00000
2 -24.7377 2.00000
3 -24.3048 2.00000
4 -23.9980 2.00000
5 -23.9748 2.00000
6 -23.7169 2.00000
7 -23.4897 2.00000
8 -16.1142 2.00000
9 -15.7793 2.00000
10 -13.5421 2.00000
11 -12.9755 2.00000
12 -12.1995 2.00000
13 -11.6772 2.00000
14 -11.4980 2.00000
15 -11.1556 2.00000
16 -10.7363 2.00000
17 -10.1891 2.00000
18 -9.9451 2.00000
19 -9.8008 2.00000
20 -9.6624 2.00000
21 -8.7976 2.00000
22 -8.3426 2.00000
23 -8.1866 2.00000
24 -7.9180 2.00000
25 -7.6847 2.00000
26 -7.6373 2.00000
27 -7.2279 2.00000
28 -7.0110 2.00000
29 -6.8976 2.00000
30 -6.7142 2.00000
31 -6.6161 2.00000
32 -6.4126 2.00000
33 -6.1032 2.00000
34 -5.8672 2.00000
35 -3.0601 1.04777
36 -0.1510 -0.00000
37 0.2660 -0.00000
38 1.0603 -0.00000
39 1.1853 -0.00000
40 1.2180 -0.00000
41 1.4270 -0.00000
42 1.7377 -0.00000
43 1.8604 -0.00000
44 2.0432 -0.00000
45 2.1144 -0.00000
46 2.4137 0.00000
47 2.5292 0.00000
48 2.6446 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1700 2.00000
2 -24.7377 2.00000
3 -24.3048 2.00000
4 -23.9981 2.00000
5 -23.9749 2.00000
6 -23.7169 2.00000
7 -23.4896 2.00000
8 -16.1142 2.00000
9 -15.7792 2.00000
10 -13.5415 2.00000
11 -12.9761 2.00000
12 -12.1996 2.00000
13 -11.6768 2.00000
14 -11.4983 2.00000
15 -11.1554 2.00000
16 -10.7361 2.00000
17 -10.1891 2.00000
18 -9.9531 2.00000
19 -9.7928 2.00000
20 -9.6623 2.00000
21 -8.7984 2.00000
22 -8.3369 2.00000
23 -8.1886 2.00000
24 -7.9178 2.00000
25 -7.6855 2.00000
26 -7.6406 2.00000
27 -7.2258 2.00000
28 -7.0121 2.00000
29 -6.8938 2.00000
30 -6.7133 2.00000
31 -6.6192 2.00000
32 -6.4138 2.00000
33 -6.1035 2.00000
34 -5.8703 2.00000
35 -3.0488 0.95247
36 -0.0842 -0.00000
37 0.3759 -0.00000
38 0.6234 -0.00000
39 0.9659 -0.00000
40 1.3634 -0.00000
41 1.4799 -0.00000
42 1.7849 -0.00000
43 1.9676 -0.00000
44 1.9993 -0.00000
45 2.1724 -0.00000
46 2.3862 0.00000
47 2.4682 0.00000
48 2.7210 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1700 2.00000
2 -24.7377 2.00000
3 -24.3047 2.00000
4 -23.9981 2.00000
5 -23.9749 2.00000
6 -23.7169 2.00000
7 -23.4897 2.00000
8 -16.1142 2.00000
9 -15.7792 2.00000
10 -13.5417 2.00000
11 -12.9759 2.00000
12 -12.1995 2.00000
13 -11.6771 2.00000
14 -11.4983 2.00000
15 -11.1556 2.00000
16 -10.7360 2.00000
17 -10.1892 2.00000
18 -9.9452 2.00000
19 -9.8005 2.00000
20 -9.6622 2.00000
21 -8.7990 2.00000
22 -8.3366 2.00000
23 -8.1880 2.00000
24 -7.9188 2.00000
25 -7.6859 2.00000
26 -7.6393 2.00000
27 -7.2259 2.00000
28 -7.0118 2.00000
29 -6.8971 2.00000
30 -6.7133 2.00000
31 -6.6179 2.00000
32 -6.4128 2.00000
33 -6.1034 2.00000
34 -5.8677 2.00000
35 -3.0603 1.04965
36 -0.0153 -0.00000
37 0.3981 -0.00000
38 0.7104 -0.00000
39 0.7603 -0.00000
40 1.3516 -0.00000
41 1.4751 -0.00000
42 1.7507 -0.00000
43 1.9892 -0.00000
44 2.1415 -0.00000
45 2.1933 -0.00000
46 2.2685 -0.00000
47 2.5196 0.00000
48 2.6314 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1699 2.00000
2 -24.7377 2.00000
3 -24.3047 2.00000
4 -23.9981 2.00000
5 -23.9750 2.00000
6 -23.7169 2.00000
7 -23.4898 2.00000
8 -16.1143 2.00000
9 -15.7792 2.00000
10 -13.5417 2.00000
11 -12.9757 2.00000
12 -12.1995 2.00000
13 -11.6770 2.00000
14 -11.4983 2.00000
15 -11.1553 2.00000
16 -10.7361 2.00000
17 -10.1891 2.00000
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19 -9.7929 2.00000
20 -9.6623 2.00000
21 -8.7970 2.00000
22 -8.3432 2.00000
23 -8.1872 2.00000
24 -7.9167 2.00000
25 -7.6847 2.00000
26 -7.6387 2.00000
27 -7.2278 2.00000
28 -7.0110 2.00000
29 -6.8934 2.00000
30 -6.7143 2.00000
31 -6.6175 2.00000
32 -6.4139 2.00000
33 -6.1028 2.00000
34 -5.8700 2.00000
35 -3.0479 0.94476
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37 0.4002 -0.00000
38 0.7227 -0.00000
39 0.9246 -0.00000
40 1.2571 -0.00000
41 1.5352 -0.00000
42 1.7706 -0.00000
43 1.9009 -0.00000
44 2.0482 -0.00000
45 2.2034 -0.00000
46 2.3474 0.00000
47 2.4047 0.00000
48 2.6782 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1696 2.00000
2 -24.7374 2.00000
3 -24.3043 2.00000
4 -23.9977 2.00000
5 -23.9746 2.00000
6 -23.7164 2.00000
7 -23.4892 2.00000
8 -16.1142 2.00000
9 -15.7790 2.00000
10 -13.5411 2.00000
11 -12.9758 2.00000
12 -12.1991 2.00000
13 -11.6763 2.00000
14 -11.4980 2.00000
15 -11.1550 2.00000
16 -10.7354 2.00000
17 -10.1889 2.00000
18 -9.9527 2.00000
19 -9.7924 2.00000
20 -9.6618 2.00000
21 -8.7980 2.00000
22 -8.3363 2.00000
23 -8.1879 2.00000
24 -7.9170 2.00000
25 -7.6851 2.00000
26 -7.6401 2.00000
27 -7.2249 2.00000
28 -7.0113 2.00000
29 -6.8929 2.00000
30 -6.7128 2.00000
31 -6.6186 2.00000
32 -6.4133 2.00000
33 -6.1023 2.00000
34 -5.8695 2.00000
35 -3.0478 0.94417
36 0.0398 -0.00000
37 0.4966 -0.00000
38 0.7214 -0.00000
39 0.8433 -0.00000
40 1.0328 -0.00000
41 1.1542 -0.00000
42 1.3850 -0.00000
43 1.6425 -0.00000
44 2.3187 0.00000
45 2.4361 0.00000
46 2.6710 0.00000
47 2.7994 0.00000
48 2.9252 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
13.696 -16.783 -0.040 0.003 0.056 0.050 -0.004 -0.070
-16.783 20.595 0.051 -0.004 -0.071 -0.064 0.005 0.090
-0.040 0.051 -10.345 -0.047 -0.044 12.791 0.063 0.059
0.003 -0.004 -0.047 -10.272 -0.033 0.063 12.693 0.043
0.056 -0.071 -0.044 -0.033 -10.319 0.059 0.043 12.757
0.050 -0.064 12.791 0.063 0.059 -15.737 -0.084 -0.079
-0.004 0.005 0.063 12.693 0.043 -0.084 -15.605 -0.058
-0.070 0.090 0.059 0.043 12.757 -0.079 -0.058 -15.691
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.136 -0.009 -0.197 0.056 -0.004 -0.080
0.564 0.140 0.130 -0.008 -0.183 0.026 -0.001 -0.038
0.136 0.130 2.401 0.077 0.082 0.374 0.062 0.060
-0.009 -0.008 0.077 2.270 0.067 0.062 0.274 0.046
-0.197 -0.183 0.082 0.067 2.345 0.060 0.046 0.337
0.056 0.026 0.374 0.062 0.060 0.065 0.017 0.017
-0.004 -0.001 0.062 0.274 0.046 0.017 0.037 0.012
-0.080 -0.038 0.060 0.046 0.337 0.017 0.012 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130952
Edisp (eV): -0.46784
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 984.97519 990.49522 -150.56893 541.38452 323.27303 485.68409
Hartree 1978.31947 1988.20307 1066.80877 425.47104 233.86424 401.97026
E(xc) -301.72261 -301.97937 -302.69694 0.14909 0.35210 0.06358
Local -3775.87544 -3805.44698 -1770.81251 -959.36097 -543.29298 -889.63429
n-local -144.88111 -145.30747 -147.74730 1.61908 1.04455 1.86629
augment 36.60489 37.68563 39.51529 -0.47858 -0.89634 0.01502
Kinetic 1199.98334 1214.10337 1243.25612 -8.67118 -14.37667 0.34715
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16233 -0.07802 -0.04391 -0.08165 -0.00906 -0.11854
-------------------------------------------------------------------------------------
Total -5.72827 -5.29424 -5.25907 0.03135 -0.04113 0.19357
in kB -9.17771 -8.48232 -8.42596 0.05023 -0.06589 0.31013
external pressure = -8.70 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.199E+03 0.166E+03 -.245E+02 0.222E+03 -.182E+03 0.257E+02 -.229E+02 0.165E+02 -.111E+01 0.280E-03 0.801E-02 -.624E-02
0.111E+03 -.281E+03 0.606E+02 -.112E+03 0.317E+03 -.503E+02 0.647E+00 -.367E+02 -.103E+02 -.121E-01 0.721E-02 -.286E-02
-.121E+02 -.157E+02 -.313E+03 0.443E+02 0.863E+01 0.332E+03 -.321E+02 0.703E+01 -.197E+02 -.176E-01 -.128E-02 0.316E-02
-.233E+03 0.545E+02 0.593E+02 0.254E+03 -.771E+02 -.736E+02 -.214E+02 0.226E+02 0.142E+02 0.572E-02 -.816E-02 -.113E-01
0.217E+03 0.621E+02 -.205E+03 -.230E+03 -.276E+02 0.218E+03 0.131E+02 -.343E+02 -.132E+02 -.611E-03 0.249E-02 0.150E-02
-.184E+01 -.912E+02 0.195E+03 0.243E+02 0.114E+03 -.201E+03 -.226E+02 -.230E+02 0.626E+01 0.178E-02 -.741E-03 -.876E-02
-.512E+01 0.275E+03 0.923E+02 -.242E+02 -.297E+03 -.836E+02 0.294E+02 0.221E+02 -.878E+01 0.908E-02 0.848E-02 -.166E-02
0.261E+01 0.839E+02 0.127E+02 -.397E+01 -.845E+02 -.125E+02 0.136E+01 0.439E+00 -.335E-01 -.946E-03 0.678E-02 -.701E-02
-.351E+02 -.101E+02 -.362E+02 0.326E+02 0.127E+02 0.361E+02 0.263E+01 -.260E+01 0.119E+00 -.492E-02 0.450E-03 -.679E-02
-.112E+03 -.184E+03 -.466E+02 0.114E+03 0.191E+03 0.487E+02 -.187E+01 -.680E+01 -.202E+01 -.308E-03 -.902E-02 -.421E-02
0.175E+03 -.779E+01 0.148E+03 -.182E+03 0.733E+01 -.151E+03 0.659E+01 0.309E+00 0.305E+01 0.191E-03 0.600E-02 -.661E-02
0.144E+02 -.679E+02 0.235E+02 -.178E+02 0.714E+02 -.261E+02 0.360E+01 -.348E+01 0.258E+01 -.170E-02 -.521E-03 -.194E-02
-.684E+02 -.355E+02 0.103E+02 0.735E+02 0.366E+02 -.117E+02 -.534E+01 -.118E+01 0.147E+01 0.195E-02 -.121E-02 -.129E-02
-.160E+02 -.344E+02 -.720E+02 0.155E+02 0.349E+02 0.775E+02 0.640E+00 -.551E+00 -.558E+01 -.918E-04 -.110E-02 0.173E-02
0.252E+02 0.500E+02 0.597E+02 -.253E+02 -.545E+02 -.629E+02 0.864E-01 0.456E+01 0.323E+01 0.406E-03 0.149E-02 -.616E-03
0.723E+02 0.371E+00 -.152E+02 -.764E+02 -.613E+00 0.188E+02 0.422E+01 0.272E+00 -.374E+01 0.849E-03 0.129E-02 -.189E-02
0.292E+02 -.519E+02 0.553E+02 -.300E+02 0.565E+02 -.586E+02 0.759E+00 -.461E+01 0.328E+01 0.417E-03 -.446E-03 0.147E-03
0.531E+02 -.135E+02 0.699E+02 -.573E+02 0.101E+02 -.756E+02 0.427E+01 0.338E+01 0.568E+01 0.917E-04 0.740E-03 0.344E-03
-.375E+02 0.130E+02 0.457E+01 0.374E+02 -.132E+02 -.460E+01 0.362E-01 0.362E-01 0.904E-03 0.321E-03 0.401E-03 -.866E-03
0.509E+02 0.971E+02 -.457E+02 -.535E+02 -.105E+03 0.480E+02 0.258E+01 0.776E+01 -.213E+01 -.204E-03 0.805E-03 -.393E-03
-.830E+02 0.490E+02 0.591E+02 0.901E+02 -.512E+02 -.632E+02 -.701E+01 0.219E+01 0.406E+01 0.568E-03 0.769E-03 -.182E-02
0.878E+02 -.294E+02 -.663E+02 -.955E+02 0.314E+02 0.693E+02 0.760E+01 -.201E+01 -.297E+01 -.178E-02 -.195E-03 0.691E-03
-----------------------------------------------------------------------------------------------
0.357E+02 0.280E+02 0.257E+02 0.568E-13 -.391E-13 -.227E-12 -.357E+02 -.280E+02 -.256E+02 -.186E-01 0.222E-01 -.567E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65789 4.31698 5.11482 -0.010253 0.122349 0.088218
4.85524 6.88035 4.89293 -0.134382 0.008412 -0.022833
5.61599 5.97003 7.30887 0.095836 -0.054874 0.030824
7.44427 6.30729 5.47165 -0.111010 -0.057095 -0.049162
3.08350 3.52678 5.63722 0.053935 0.187946 -0.054677
3.78495 4.77440 3.39745 -0.099141 -0.043553 -0.092410
4.50928 2.13686 3.96009 0.024141 0.058450 -0.081182
4.27706 3.66098 4.51788 -0.004453 -0.063970 0.144338
5.85713 5.85221 5.68843 0.122448 -0.011903 0.051087
7.70521 7.67127 5.87581 0.064657 0.162263 0.028738
2.50676 4.65547 2.73902 -0.026749 -0.138608 0.038742
6.99660 8.34900 5.36787 0.123612 0.025671 -0.023592
8.74330 7.90342 5.58606 -0.124542 -0.023646 0.020283
7.58111 7.77765 6.96672 0.083014 -0.019835 -0.031931
2.49698 3.75171 2.10380 -0.043309 0.078788 0.016010
1.68564 4.59845 3.47748 0.085070 0.022187 -0.042562
2.37121 5.54499 2.10991 0.010862 0.012663 -0.020791
4.33325 6.43301 4.18689 0.075301 0.020270 0.009749
9.15429 5.68145 5.22985 -0.087290 -0.118837 -0.022189
2.80748 2.62923 5.86526 -0.034699 -0.158464 0.099273
5.32640 1.91169 3.49200 0.064050 0.018869 -0.043614
4.73090 6.20121 7.62400 -0.127097 -0.027084 -0.042319
-----------------------------------------------------------------------------------
total drift: -0.004153 0.002938 0.019454
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.4962361432 eV
energy without entropy= -122.4399787743 energy(sigma->0) = -122.47748369
d Force = 0.1064916E-02[-0.292E-04, 0.216E-02] d Energy = 0.1023491E-02 0.414E-04
d Force = 0.5349585E+00[ 0.538E+00, 0.532E+00] d Ewald = 0.5349596E+00-0.113E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3935063E-02 (-0.9991305E-01)
number of electron 69.0000006 magnetization
augmentation part 4.6252404 magnetization
free energy = -0.122032328145E+03 energy without entropy= -0.121976074038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1943181E-02 (-0.2287942E-02)
number of electron 69.0000006 magnetization
augmentation part 4.6255608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
0.9203
free energy = -0.122034271327E+03 energy without entropy= -0.121978016333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1075442E-03 (-0.5254503E-04)
number of electron 69.0000006 magnetization
augmentation part 4.6256815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
1.0602 1.6777
free energy = -0.122034163782E+03 energy without entropy= -0.121977908815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.4500213E-05 (-0.3399511E-04)
number of electron 69.0000006 magnetization
augmentation part 4.6254740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
2.0481 0.9191 0.9191
free energy = -0.122034168283E+03 energy without entropy= -0.121977913556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1459530E-04 (-0.6692171E-05)
number of electron 69.0000006 magnetization
augmentation part 4.6255652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
2.3362 1.0699 1.0699 0.8560
free energy = -0.122034182878E+03 energy without entropy= -0.121977928023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8481836E-05 (-0.1926217E-05)
number of electron 69.0000006 magnetization
augmentation part 4.6255652 magnetization
free energy = -0.122034191360E+03 energy without entropy= -0.121977936386E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8247 2 -79.3163 3 -79.5803 4 -79.8683 5 -79.7664
6 -79.9279 7 -80.0037 8 -93.7351 9 -93.5326 10 -58.5775
11 -58.7881 12 -40.8737 13 -40.8451 14 -40.7969 15 -41.0767
16 -40.9227 17 -41.1483 18 -43.2349 19 -39.2408 20 -44.0632
21 -44.2978 22 -43.9230
E-fermi : -3.0468 XC(G=0): -2.7195 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1656 2.00000
2 -24.7271 2.00000
3 -24.3008 2.00000
4 -23.9835 2.00000
5 -23.9661 2.00000
6 -23.7169 2.00000
7 -23.4841 2.00000
8 -16.1211 2.00000
9 -15.7817 2.00000
10 -13.5376 2.00000
11 -12.9623 2.00000
12 -12.1932 2.00000
13 -11.6635 2.00000
14 -11.4957 2.00000
15 -11.1530 2.00000
16 -10.7184 2.00000
17 -10.1907 2.00000
18 -9.9560 2.00000
19 -9.7963 2.00000
20 -9.6683 2.00000
21 -8.8018 2.00000
22 -8.3457 2.00000
23 -8.1904 2.00000
24 -7.9172 2.00000
25 -7.6838 2.00000
26 -7.6379 2.00000
27 -7.2312 2.00000
28 -7.0096 2.00000
29 -6.8964 2.00000
30 -6.7098 2.00000
31 -6.6082 2.00000
32 -6.4066 2.00000
33 -6.0987 2.00000
34 -5.8751 2.00000
35 -3.0531 1.05275
36 -0.3384 -0.00000
37 0.7085 -0.00000
38 0.9595 -0.00000
39 0.9829 -0.00000
40 1.2197 -0.00000
41 1.3783 -0.00000
42 1.7841 -0.00000
43 2.0281 -0.00000
44 2.1557 -0.00000
45 2.3045 0.00000
46 2.3849 0.00000
47 2.4576 0.00000
48 2.4619 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1660 2.00000
2 -24.7275 2.00000
3 -24.3013 2.00000
4 -23.9840 2.00000
5 -23.9666 2.00000
6 -23.7174 2.00000
7 -23.4847 2.00000
8 -16.1214 2.00000
9 -15.7819 2.00000
10 -13.5378 2.00000
11 -12.9630 2.00000
12 -12.1941 2.00000
13 -11.6640 2.00000
14 -11.4966 2.00000
15 -11.1533 2.00000
16 -10.7189 2.00000
17 -10.1912 2.00000
18 -9.9638 2.00000
19 -9.7898 2.00000
20 -9.6689 2.00000
21 -8.8019 2.00000
22 -8.3468 2.00000
23 -8.1916 2.00000
24 -7.9170 2.00000
25 -7.6846 2.00000
26 -7.6403 2.00000
27 -7.2319 2.00000
28 -7.0109 2.00000
29 -6.8939 2.00000
30 -6.7112 2.00000
31 -6.6106 2.00000
32 -6.4088 2.00000
33 -6.0993 2.00000
34 -5.8789 2.00000
35 -3.0409 0.94953
36 -0.2848 -0.00000
37 0.4552 -0.00000
38 0.8603 -0.00000
39 1.1263 -0.00000
40 1.2827 -0.00000
41 1.5757 -0.00000
42 1.7110 -0.00000
43 1.8718 -0.00000
44 2.0260 -0.00000
45 2.0700 -0.00000
46 2.3531 0.00000
47 2.3862 0.00000
48 2.6056 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1661 2.00000
2 -24.7276 2.00000
3 -24.3013 2.00000
4 -23.9840 2.00000
5 -23.9666 2.00000
6 -23.7175 2.00000
7 -23.4848 2.00000
8 -16.1214 2.00000
9 -15.7819 2.00000
10 -13.5376 2.00000
11 -12.9634 2.00000
12 -12.1939 2.00000
13 -11.6640 2.00000
14 -11.4966 2.00000
15 -11.1536 2.00000
16 -10.7189 2.00000
17 -10.1912 2.00000
18 -9.9563 2.00000
19 -9.7969 2.00000
20 -9.6688 2.00000
21 -8.8038 2.00000
22 -8.3403 2.00000
23 -8.1924 2.00000
24 -7.9189 2.00000
25 -7.6860 2.00000
26 -7.6409 2.00000
27 -7.2300 2.00000
28 -7.0116 2.00000
29 -6.8973 2.00000
30 -6.7099 2.00000
31 -6.6112 2.00000
32 -6.4080 2.00000
33 -6.1001 2.00000
34 -5.8765 2.00000
35 -3.0538 1.05927
36 -0.1528 -0.00000
37 0.2450 -0.00000
38 0.9969 -0.00000
39 1.1509 -0.00000
40 1.3464 -0.00000
41 1.5181 -0.00000
42 1.7508 -0.00000
43 1.7832 -0.00000
44 1.8921 -0.00000
45 2.0392 -0.00000
46 2.3473 0.00000
47 2.4550 0.00000
48 2.6889 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1662 2.00000
2 -24.7275 2.00000
3 -24.3013 2.00000
4 -23.9839 2.00000
5 -23.9666 2.00000
6 -23.7174 2.00000
7 -23.4846 2.00000
8 -16.1214 2.00000
9 -15.7819 2.00000
10 -13.5380 2.00000
11 -12.9628 2.00000
12 -12.1939 2.00000
13 -11.6642 2.00000
14 -11.4965 2.00000
15 -11.1535 2.00000
16 -10.7189 2.00000
17 -10.1912 2.00000
18 -9.9562 2.00000
19 -9.7969 2.00000
20 -9.6689 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1660 2.00000
2 -24.7275 2.00000
3 -24.3012 2.00000
4 -23.9841 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1660 2.00000
2 -24.7275 2.00000
3 -24.3011 2.00000
4 -23.9841 2.00000
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6 -23.7174 2.00000
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33 -6.0990 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1656 2.00000
2 -24.7272 2.00000
3 -24.3008 2.00000
4 -23.9837 2.00000
5 -23.9663 2.00000
6 -23.7169 2.00000
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26 -7.6420 2.00000
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29 -6.8929 2.00000
30 -6.7098 2.00000
31 -6.6119 2.00000
32 -6.4083 2.00000
33 -6.0985 2.00000
34 -5.8785 2.00000
35 -3.0402 0.94385
36 0.0303 -0.00000
37 0.4941 -0.00000
38 0.6874 -0.00000
39 0.8473 -0.00000
40 1.0262 -0.00000
41 1.1448 -0.00000
42 1.3546 -0.00000
43 1.6335 -0.00000
44 2.3076 0.00000
45 2.4348 0.00000
46 2.6560 0.00000
47 2.7930 0.00000
48 2.9152 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
13.697 -16.784 -0.040 0.003 0.056 0.051 -0.003 -0.070
-16.784 20.596 0.052 -0.004 -0.071 -0.065 0.004 0.090
-0.040 0.052 -10.346 -0.047 -0.044 12.793 0.063 0.058
0.003 -0.004 -0.047 -10.273 -0.033 0.063 12.694 0.043
0.056 -0.071 -0.044 -0.033 -10.320 0.058 0.043 12.758
0.051 -0.065 12.793 0.063 0.058 -15.739 -0.084 -0.079
-0.003 0.004 0.063 12.694 0.043 -0.084 -15.607 -0.058
-0.070 0.090 0.058 0.043 12.758 -0.079 -0.058 -15.693
total augmentation occupancy for first ion, spin component: 1
2.997 0.565 0.139 -0.008 -0.195 0.057 -0.003 -0.080
0.565 0.140 0.131 -0.008 -0.183 0.026 -0.001 -0.038
0.139 0.131 2.405 0.078 0.082 0.374 0.062 0.060
-0.008 -0.008 0.078 2.271 0.067 0.062 0.274 0.046
-0.195 -0.183 0.082 0.067 2.344 0.060 0.046 0.337
0.057 0.026 0.374 0.062 0.060 0.065 0.017 0.017
-0.003 -0.001 0.062 0.274 0.046 0.017 0.038 0.012
-0.080 -0.038 0.060 0.046 0.337 0.017 0.012 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130956
Edisp (eV): -0.46752
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 984.36090 988.83917 -149.39008 539.27575 323.58234 483.99638
Hartree 1977.99493 1987.59630 1066.85110 423.86800 233.92693 401.18564
E(xc) -301.70269 -301.96795 -302.67344 0.14612 0.34479 0.06615
Local -3775.00750 -3803.53762 -1771.72934 -955.60124 -543.64755 -887.21087
n-local -144.88611 -145.19504 -147.70870 1.61105 1.10703 1.77518
augment 36.59365 37.68393 39.49163 -0.47571 -0.89592 0.02055
Kinetic 1199.99519 1214.19073 1242.93095 -8.62248 -14.25815 0.39204
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16610 -0.08270 -0.04428 -0.08129 -0.00960 -0.11835
-------------------------------------------------------------------------------------
Total -5.78741 -5.44286 -5.24185 0.12020 0.14987 0.10673
in kB -9.27245 -8.72043 -8.39837 0.19258 0.24011 0.17100
external pressure = -8.80 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.198E+03 0.166E+03 -.240E+02 0.221E+03 -.183E+03 0.252E+02 -.229E+02 0.166E+02 -.111E+01 0.307E-02 0.906E-02 0.650E-02
0.111E+03 -.280E+03 0.599E+02 -.112E+03 0.317E+03 -.492E+02 0.601E+00 -.367E+02 -.106E+02 -.138E-01 0.425E-02 -.300E-02
-.123E+02 -.162E+02 -.313E+03 0.444E+02 0.932E+01 0.333E+03 -.321E+02 0.688E+01 -.198E+02 -.319E-02 -.623E-02 0.987E-03
-.233E+03 0.538E+02 0.597E+02 0.254E+03 -.763E+02 -.741E+02 -.214E+02 0.225E+02 0.143E+02 0.886E-04 -.728E-02 -.551E-02
0.217E+03 0.626E+02 -.205E+03 -.230E+03 -.285E+02 0.219E+03 0.132E+02 -.342E+02 -.132E+02 0.558E-02 0.101E-01 0.195E-03
-.237E+01 -.907E+02 0.195E+03 0.249E+02 0.114E+03 -.202E+03 -.226E+02 -.230E+02 0.630E+01 -.674E-02 -.403E-02 -.799E-02
-.580E+01 0.275E+03 0.917E+02 -.233E+02 -.297E+03 -.828E+02 0.292E+02 0.223E+02 -.899E+01 0.704E-02 0.300E-02 0.235E-02
0.241E+01 0.836E+02 0.128E+02 -.384E+01 -.842E+02 -.127E+02 0.147E+01 0.547E+00 -.445E-01 -.120E-02 -.432E-03 -.204E-02
-.347E+02 -.116E+02 -.359E+02 0.323E+02 0.140E+02 0.359E+02 0.252E+01 -.225E+01 0.299E-01 0.507E-05 -.421E-02 0.400E-03
-.112E+03 -.184E+03 -.467E+02 0.114E+03 0.191E+03 0.488E+02 -.182E+01 -.679E+01 -.205E+01 0.477E-02 0.160E-02 -.486E-03
0.176E+03 -.753E+01 0.147E+03 -.182E+03 0.707E+01 -.150E+03 0.662E+01 0.321E+00 0.304E+01 0.135E-02 -.184E-03 -.881E-03
0.142E+02 -.678E+02 0.237E+02 -.176E+02 0.713E+02 -.262E+02 0.357E+01 -.348E+01 0.260E+01 0.726E-03 0.271E-03 -.491E-03
-.684E+02 -.355E+02 0.103E+02 0.736E+02 0.366E+02 -.117E+02 -.535E+01 -.119E+01 0.148E+01 0.631E-03 0.326E-04 -.131E-03
-.162E+02 -.342E+02 -.720E+02 0.157E+02 0.347E+02 0.775E+02 0.614E+00 -.531E+00 -.559E+01 0.921E-03 -.777E-05 0.429E-03
0.252E+02 0.501E+02 0.598E+02 -.254E+02 -.546E+02 -.630E+02 0.859E-01 0.457E+01 0.326E+01 0.243E-03 0.404E-03 0.443E-04
0.724E+02 0.217E+00 -.153E+02 -.765E+02 -.458E+00 0.191E+02 0.423E+01 0.252E+00 -.378E+01 0.708E-03 0.820E-04 -.672E-03
0.292E+02 -.520E+02 0.554E+02 -.300E+02 0.567E+02 -.587E+02 0.761E+00 -.464E+01 0.330E+01 0.623E-04 -.706E-03 0.177E-03
0.532E+02 -.133E+02 0.702E+02 -.575E+02 0.988E+01 -.759E+02 0.428E+01 0.339E+01 0.572E+01 -.109E-02 -.460E-03 -.758E-03
-.375E+02 0.132E+02 0.458E+01 0.374E+02 -.134E+02 -.460E+01 0.360E-01 0.356E-01 0.101E-02 0.586E-03 0.365E-03 -.248E-04
0.506E+02 0.966E+02 -.456E+02 -.531E+02 -.104E+03 0.477E+02 0.253E+01 0.761E+01 -.210E+01 -.214E-03 -.673E-03 0.209E-03
-.829E+02 0.486E+02 0.594E+02 0.899E+02 -.508E+02 -.636E+02 -.698E+01 0.216E+01 0.409E+01 -.725E-03 0.389E-03 0.607E-04
0.879E+02 -.290E+02 -.661E+02 -.956E+02 0.309E+02 0.690E+02 0.759E+01 -.197E+01 -.293E+01 -.571E-04 -.798E-03 0.317E-03
-----------------------------------------------------------------------------------------------
0.358E+02 0.275E+02 0.261E+02 0.284E-13 0.711E-13 0.142E-13 -.358E+02 -.275E+02 -.261E+02 -.126E-02 0.457E-02 -.103E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65915 4.32076 5.11714 -0.073802 0.018648 0.021275
4.85033 6.88459 4.89457 -0.032608 -0.043919 0.070111
5.61442 5.96962 7.30897 0.047935 -0.033140 0.067467
7.44349 6.30535 5.46878 -0.112054 0.026002 -0.021307
3.08563 3.52955 5.63831 -0.047027 -0.072434 0.031586
3.78401 4.77196 3.39547 -0.039773 -0.043681 -0.059900
4.51461 2.13808 3.96388 0.051107 0.033389 -0.103794
4.27823 3.66189 4.51906 0.031722 -0.016537 0.121750
5.85605 5.85255 5.68922 0.083100 0.127091 0.005446
7.70490 7.67125 5.87550 0.074200 0.106266 0.003031
2.50616 4.65457 2.73832 0.005451 -0.138389 0.055745
7.00002 8.35056 5.36424 0.104673 0.012037 0.005778
8.74207 7.90380 5.58583 -0.093011 -0.034106 0.011889
7.58473 7.77436 6.96725 0.056685 -0.009539 -0.046050
2.49595 3.75299 2.10236 -0.056410 0.038741 0.002370
1.68821 4.60095 3.47793 0.034823 0.002684 -0.019482
2.37109 5.54289 2.11047 0.006193 0.062660 -0.053701
4.33034 6.43827 4.18846 0.049981 -0.004785 -0.028015
9.14907 5.67060 5.22775 -0.089105 -0.112956 -0.020342
2.80911 2.62677 5.86813 0.043389 0.092764 0.034904
5.33069 1.91648 3.49081 0.034608 0.024514 -0.025839
4.72619 6.19655 7.62156 -0.080079 -0.035311 -0.052924
-----------------------------------------------------------------------------------
total drift: -0.002932 0.002012 0.014625
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5017135902 eV
energy without entropy= -122.4454586169 energy(sigma->0) = -122.48296193
d Force = 0.5390434E-02[ 0.338E-02, 0.740E-02] d Energy = 0.5477447E-02-0.870E-04
d Force = 0.1091463E+01[ 0.110E+01, 0.109E+01] d Ewald = 0.1091465E+01-0.203E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005477 1 .order -0.005390 -0.007401 -0.003380
(g-gl).g = 0.181E-01 g.g = 0.188E-01 gl.gl = 0.213E-01
g(Force) = 0.188E-01 g(Stress)= 0.000E+00 ortho =-0.117E-03
gamma = 0.84824
trial = 0.39578
opt step = 0.66860 (harmonic = 0.72844) maximal distance =0.00899780
next E = -122.502907 (d E = -0.00667)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8120856E-03 (-0.4756553E-01)
number of electron 68.9999997 magnetization
augmentation part 4.6241259 magnetization
free energy = -0.122034994963E+03 energy without entropy= -0.121978742330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.9262285E-03 (-0.1087371E-02)
number of electron 68.9999997 magnetization
augmentation part 4.6242864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9248
0.9248
free energy = -0.122035921192E+03 energy without entropy= -0.121979667961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.5583939E-04 (-0.2458088E-04)
number of electron 68.9999997 magnetization
augmentation part 4.6244019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
1.0559 1.7008
free energy = -0.122035865353E+03 energy without entropy= -0.121979612108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.3469777E-05 (-0.1587003E-04)
number of electron 68.9999997 magnetization
augmentation part 4.6242717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
2.0599 0.9249 0.9249
free energy = -0.122035861883E+03 energy without entropy= -0.121979608773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6261751E-05 (-0.3220902E-05)
number of electron 68.9999997 magnetization
augmentation part 4.6242717 magnetization
free energy = -0.122035868145E+03 energy without entropy= -0.121979614943E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8287 2 -79.3055 3 -79.5810 4 -79.8658 5 -79.7677
6 -79.9234 7 -80.0076 8 -93.7370 9 -93.5284 10 -58.5808
11 -58.7813 12 -40.8778 13 -40.8509 14 -40.8023 15 -41.0827
16 -40.9301 17 -41.1550 18 -43.2406 19 -39.2370 20 -44.0223
21 -44.2934 22 -43.9145
E-fermi : -3.0415 XC(G=0): -2.7266 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1629 2.00000
2 -24.7198 2.00000
3 -24.2992 2.00000
4 -23.9745 2.00000
5 -23.9589 2.00000
6 -23.7174 2.00000
7 -23.4780 2.00000
8 -16.1249 2.00000
9 -15.7843 2.00000
10 -13.5349 2.00000
11 -12.9533 2.00000
12 -12.1896 2.00000
13 -11.6530 2.00000
14 -11.4946 2.00000
15 -11.1509 2.00000
16 -10.7061 2.00000
17 -10.1912 2.00000
18 -9.9630 2.00000
19 -9.7932 2.00000
20 -9.6732 2.00000
21 -8.8043 2.00000
22 -8.3481 2.00000
23 -8.1942 2.00000
24 -7.9172 2.00000
25 -7.6841 2.00000
26 -7.6389 2.00000
27 -7.2338 2.00000
28 -7.0081 2.00000
29 -6.8965 2.00000
30 -6.7071 2.00000
31 -6.6030 2.00000
32 -6.4019 2.00000
33 -6.0960 2.00000
34 -5.8799 2.00000
35 -3.0478 1.05299
36 -0.3433 -0.00000
37 0.7065 -0.00000
38 0.9521 -0.00000
39 0.9710 -0.00000
40 1.2175 -0.00000
41 1.3748 -0.00000
42 1.7830 -0.00000
43 2.0202 -0.00000
44 2.1497 -0.00000
45 2.3013 0.00000
46 2.3826 0.00000
47 2.4514 0.00000
48 2.4628 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1634 2.00000
2 -24.7202 2.00000
3 -24.2997 2.00000
4 -23.9750 2.00000
5 -23.9594 2.00000
6 -23.7179 2.00000
7 -23.4786 2.00000
8 -16.1252 2.00000
9 -15.7844 2.00000
10 -13.5351 2.00000
11 -12.9540 2.00000
12 -12.1906 2.00000
13 -11.6535 2.00000
14 -11.4954 2.00000
15 -11.1513 2.00000
16 -10.7066 2.00000
17 -10.1917 2.00000
18 -9.9704 2.00000
19 -9.7872 2.00000
20 -9.6738 2.00000
21 -8.8044 2.00000
22 -8.3492 2.00000
23 -8.1954 2.00000
24 -7.9170 2.00000
25 -7.6848 2.00000
26 -7.6413 2.00000
27 -7.2345 2.00000
28 -7.0094 2.00000
29 -6.8940 2.00000
30 -6.7086 2.00000
31 -6.6053 2.00000
32 -6.4040 2.00000
33 -6.0964 2.00000
34 -5.8839 2.00000
35 -3.0355 0.94917
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1634 2.00000
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3 -24.2996 2.00000
4 -23.9751 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1634 2.00000
2 -24.7202 2.00000
3 -24.2995 2.00000
4 -23.9751 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2992 2.00000
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48 2.9098 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
13.697 -16.784 -0.041 0.003 0.056 0.051 -0.003 -0.070
-16.784 20.597 0.052 -0.003 -0.071 -0.066 0.004 0.089
-0.041 0.052 -10.347 -0.047 -0.044 12.794 0.063 0.058
0.003 -0.003 -0.047 -10.273 -0.033 0.063 12.695 0.043
0.056 -0.071 -0.044 -0.033 -10.321 0.058 0.043 12.758
0.051 -0.066 12.794 0.063 0.058 -15.741 -0.085 -0.078
-0.003 0.004 0.063 12.695 0.043 -0.085 -15.608 -0.058
-0.070 0.089 0.058 0.043 12.758 -0.078 -0.058 -15.693
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.140 -0.007 -0.194 0.057 -0.003 -0.080
0.566 0.140 0.132 -0.008 -0.183 0.026 -0.001 -0.038
0.140 0.132 2.407 0.079 0.082 0.375 0.062 0.060
-0.007 -0.008 0.079 2.272 0.067 0.063 0.274 0.046
-0.194 -0.183 0.082 0.067 2.344 0.060 0.046 0.336
0.057 0.026 0.375 0.063 0.060 0.066 0.017 0.017
-0.003 -0.001 0.062 0.274 0.046 0.017 0.038 0.012
-0.080 -0.038 0.060 0.046 0.336 0.017 0.012 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130956
Edisp (eV): -0.46730
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 983.92953 987.70144 -148.57749 537.82847 323.79604 482.83665
Hartree 1977.75941 1987.17665 1066.87193 422.76579 233.97355 400.64080
E(xc) -301.68946 -301.96045 -302.65759 0.14416 0.33970 0.06800
Local -3774.39253 -3802.22206 -1772.35913 -953.01596 -543.89803 -885.53664
n-local -144.88535 -145.10548 -147.67655 1.60776 1.14795 1.71305
augment 36.58488 37.68175 39.47438 -0.47374 -0.89557 0.02453
Kinetic 1200.00012 1214.24833 1242.70467 -8.58959 -14.17715 0.42372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.16869 -0.08589 -0.04454 -0.08105 -0.00996 -0.11822
-------------------------------------------------------------------------------------
Total -5.83177 -5.53539 -5.23399 0.18584 0.27654 0.05188
in kB -9.34352 -8.86868 -8.38577 0.29774 0.44306 0.08313
external pressure = -8.87 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.198E+03 0.166E+03 -.237E+02 0.221E+03 -.183E+03 0.248E+02 -.229E+02 0.167E+02 -.110E+01 0.240E-02 0.303E-02 0.516E-02
0.111E+03 -.280E+03 0.593E+02 -.112E+03 0.317E+03 -.485E+02 0.567E+00 -.367E+02 -.107E+02 -.481E-02 0.152E-02 -.235E-02
-.124E+02 -.166E+02 -.313E+03 0.445E+02 0.979E+01 0.333E+03 -.321E+02 0.677E+01 -.199E+02 0.370E-04 -.593E-02 0.176E-03
-.233E+03 0.533E+02 0.600E+02 0.254E+03 -.757E+02 -.744E+02 -.214E+02 0.225E+02 0.144E+02 0.241E-02 -.660E-02 -.251E-02
0.217E+03 0.629E+02 -.205E+03 -.231E+03 -.291E+02 0.219E+03 0.133E+02 -.341E+02 -.132E+02 0.395E-03 0.297E-02 0.229E-02
-.274E+01 -.903E+02 0.195E+03 0.253E+02 0.113E+03 -.202E+03 -.226E+02 -.229E+02 0.633E+01 -.736E-02 -.437E-02 -.397E-02
-.626E+01 0.275E+03 0.913E+02 -.227E+02 -.297E+03 -.823E+02 0.290E+02 0.224E+02 -.913E+01 0.153E-02 0.143E-02 -.153E-02
0.226E+01 0.834E+02 0.129E+02 -.375E+01 -.840E+02 -.127E+02 0.155E+01 0.615E+00 -.530E-01 -.220E-02 -.773E-03 0.175E-02
-.344E+02 -.127E+02 -.358E+02 0.320E+02 0.149E+02 0.358E+02 0.244E+01 -.200E+01 -.270E-01 0.810E-03 -.156E-02 -.108E-02
-.111E+03 -.183E+03 -.468E+02 0.113E+03 0.190E+03 0.489E+02 -.179E+01 -.679E+01 -.207E+01 0.426E-02 0.201E-03 -.304E-03
0.176E+03 -.736E+01 0.147E+03 -.182E+03 0.689E+01 -.150E+03 0.663E+01 0.328E+00 0.304E+01 -.150E-02 -.143E-02 -.961E-03
0.140E+02 -.678E+02 0.238E+02 -.175E+02 0.712E+02 -.264E+02 0.356E+01 -.349E+01 0.261E+01 0.500E-03 0.529E-03 -.368E-03
-.684E+02 -.355E+02 0.103E+02 0.736E+02 0.366E+02 -.117E+02 -.535E+01 -.120E+01 0.148E+01 0.104E-02 0.236E-03 -.547E-04
-.163E+02 -.340E+02 -.720E+02 0.158E+02 0.345E+02 0.775E+02 0.596E+00 -.518E+00 -.559E+01 0.907E-03 0.323E-03 0.713E-03
0.252E+02 0.501E+02 0.598E+02 -.254E+02 -.546E+02 -.631E+02 0.854E-01 0.457E+01 0.327E+01 0.145E-03 0.203E-03 0.299E-03
0.724E+02 0.109E+00 -.155E+02 -.766E+02 -.350E+00 0.192E+02 0.423E+01 0.239E+00 -.380E+01 0.579E-03 -.222E-03 -.522E-03
0.293E+02 -.521E+02 0.554E+02 -.300E+02 0.568E+02 -.588E+02 0.763E+00 -.465E+01 0.331E+01 -.177E-03 -.766E-03 0.280E-03
0.533E+02 -.131E+02 0.703E+02 -.576E+02 0.971E+01 -.762E+02 0.429E+01 0.341E+01 0.575E+01 0.623E-03 0.583E-03 0.104E-02
-.375E+02 0.133E+02 0.458E+01 0.374E+02 -.135E+02 -.461E+01 0.357E-01 0.350E-01 0.111E-02 0.212E-03 0.659E-03 0.332E-03
0.504E+02 0.962E+02 -.455E+02 -.528E+02 -.103E+03 0.476E+02 0.249E+01 0.751E+01 -.207E+01 -.134E-03 0.583E-03 -.402E-04
-.828E+02 0.484E+02 0.597E+02 0.897E+02 -.505E+02 -.638E+02 -.695E+01 0.213E+01 0.411E+01 0.627E-03 -.267E-03 -.102E-02
0.880E+02 -.287E+02 -.659E+02 -.956E+02 0.306E+02 0.688E+02 0.758E+01 -.193E+01 -.291E+01 -.400E-03 -.594E-03 0.423E-03
-----------------------------------------------------------------------------------------------
0.359E+02 0.271E+02 0.264E+02 0.114E-12 -.103E-12 -.114E-12 -.359E+02 -.271E+02 -.263E+02 -.124E-03 -.102E-01 -.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.66002 4.32336 5.11873 -0.116756 -0.054267 -0.024824
4.84694 6.88752 4.89569 0.033490 -0.073393 0.136542
5.61333 5.96933 7.30905 0.013424 -0.017674 0.091308
7.44294 6.30401 5.46681 -0.111272 0.082121 -0.003806
3.08710 3.53146 5.63906 -0.112945 -0.242348 0.090051
3.78336 4.77027 3.39411 -0.000498 -0.046907 -0.037877
4.51828 2.13892 3.96649 0.076225 0.018620 -0.116754
4.27904 3.66252 4.51988 0.054680 0.011384 0.107888
5.85531 5.85278 5.68977 0.053737 0.223431 -0.025784
7.70468 7.67125 5.87528 0.081326 0.068395 -0.014234
2.50574 4.65395 2.73784 0.028304 -0.138426 0.068507
7.00237 8.35164 5.36175 0.092480 0.001968 0.026136
8.74122 7.90407 5.58568 -0.071919 -0.041471 0.005911
7.58723 7.77210 6.96762 0.039041 -0.002435 -0.057298
2.49524 3.75387 2.10136 -0.065345 0.010909 -0.007497
1.68998 4.60268 3.47824 0.000422 -0.010868 -0.003771
2.37101 5.54144 2.11085 0.003192 0.097378 -0.077165
4.32833 6.44191 4.18954 0.031465 -0.023298 -0.056634
9.14548 5.66313 5.22630 -0.090315 -0.109246 -0.019475
2.81023 2.62508 5.87011 0.094705 0.258291 -0.008141
5.33365 1.91979 3.49000 0.012053 0.028826 -0.012020
4.72294 6.19334 7.61988 -0.045495 -0.040989 -0.061061
-----------------------------------------------------------------------------------
total drift: -0.006483 0.003879 0.021071
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5031695941 eV
energy without entropy= -122.4469163921 energy(sigma->0) = -122.48441853
d Force = 0.1424093E-02[ 0.518E-03, 0.233E-02] d Energy = 0.1456004E-02-0.319E-04
d Force = 0.7565233E+00[ 0.758E+00, 0.755E+00] d Ewald = 0.7565233E+00-0.929E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4840104E-02 (-0.7895132E-01)
number of electron 68.9999980 magnetization
augmentation part 4.6254642 magnetization
free energy = -0.122040701987E+03 energy without entropy= -0.121984449278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1483834E-02 (-0.1770743E-02)
number of electron 68.9999980 magnetization
augmentation part 4.6252240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9071
0.9071
free energy = -0.122042185821E+03 energy without entropy= -0.121985932527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.8866351E-04 (-0.3502174E-04)
number of electron 68.9999980 magnetization
augmentation part 4.6252516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
1.0127 2.0202
free energy = -0.122042097157E+03 energy without entropy= -0.121985843648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3270836E-05 (-0.3706775E-04)
number of electron 68.9999980 magnetization
augmentation part 4.6254182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
2.1709 0.9083 0.7439
free energy = -0.122042100428E+03 energy without entropy= -0.121985846714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2454567E-06 (-0.6214496E-05)
number of electron 68.9999980 magnetization
augmentation part 4.6254182 magnetization
free energy = -0.122042100674E+03 energy without entropy= -0.121985846810E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8299 2 -79.3134 3 -79.5754 4 -79.8786 5 -79.7667
6 -79.9157 7 -79.9989 8 -93.7362 9 -93.5282 10 -58.5888
11 -58.7702 12 -40.9006 13 -40.8903 14 -40.8233 15 -41.0951
16 -40.9396 17 -41.1178 18 -43.2429 19 -39.2405 20 -44.0698
21 -44.2990 22 -43.8985
E-fermi : -3.0449 XC(G=0): -2.7221 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1618 2.00000
2 -24.7218 2.00000
3 -24.2967 2.00000
4 -23.9854 2.00000
5 -23.9609 2.00000
6 -23.7136 2.00000
7 -23.4823 2.00000
8 -16.1184 2.00000
9 -15.8098 2.00000
10 -13.5383 2.00000
11 -12.9466 2.00000
12 -12.1917 2.00000
13 -11.6520 2.00000
14 -11.4945 2.00000
15 -11.1536 2.00000
16 -10.7038 2.00000
17 -10.1818 2.00000
18 -9.9728 2.00000
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20 -9.6932 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.697 -16.785 -0.041 0.003 0.056 0.051 -0.004 -0.070
-16.785 20.597 0.052 -0.004 -0.071 -0.065 0.005 0.090
-0.041 0.052 -10.347 -0.047 -0.044 12.794 0.063 0.059
0.003 -0.004 -0.047 -10.273 -0.033 0.063 12.695 0.044
0.056 -0.071 -0.044 -0.033 -10.321 0.059 0.044 12.759
0.051 -0.065 12.794 0.063 0.059 -15.742 -0.084 -0.079
-0.004 0.005 0.063 12.695 0.044 -0.084 -15.608 -0.058
-0.070 0.090 0.059 0.044 12.759 -0.079 -0.058 -15.694
total augmentation occupancy for first ion, spin component: 1
2.999 0.566 0.139 -0.008 -0.195 0.057 -0.003 -0.080
0.566 0.141 0.131 -0.008 -0.183 0.026 -0.001 -0.038
0.139 0.131 2.407 0.079 0.083 0.375 0.062 0.060
-0.008 -0.008 0.079 2.272 0.067 0.062 0.274 0.046
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-0.080 -0.038 0.060 0.046 0.337 0.017 0.012 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130953
Edisp (eV): -0.46676
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 984.86480 985.23255 -147.60940 537.32938 323.10293 481.54522
Hartree 1976.88370 1986.56766 1067.69820 421.86801 233.90725 399.61414
E(xc) -301.71979 -301.98910 -302.67581 0.14151 0.33567 0.06829
Local -3774.17236 -3799.38285 -1774.02777 -951.43682 -543.29576 -883.26430
n-local -144.84094 -145.26872 -147.77533 1.64175 1.14727 1.72652
augment 36.57454 37.70465 39.47236 -0.48243 -0.88488 0.02639
Kinetic 1200.05175 1214.73151 1242.62346 -8.66821 -14.00123 0.40820
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.17248 -0.08850 -0.04617 -0.08020 -0.01050 -0.11732
-------------------------------------------------------------------------------------
Total -5.50046 -5.46248 -5.31013 0.31299 0.30076 0.00714
in kB -8.81271 -8.75187 -8.50777 0.50146 0.48187 0.01144
external pressure = -8.69 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.198E+03 0.165E+03 -.239E+02 0.220E+03 -.182E+03 0.250E+02 -.229E+02 0.166E+02 -.119E+01 0.294E-02 0.894E-02 0.409E-02
0.112E+03 -.280E+03 0.588E+02 -.112E+03 0.317E+03 -.478E+02 0.732E+00 -.366E+02 -.109E+02 0.596E-03 0.144E-01 0.848E-02
-.127E+02 -.167E+02 -.313E+03 0.448E+02 0.998E+01 0.334E+03 -.321E+02 0.672E+01 -.201E+02 0.106E-02 0.299E-02 -.255E-03
-.233E+03 0.526E+02 0.605E+02 0.255E+03 -.748E+02 -.750E+02 -.214E+02 0.224E+02 0.145E+02 -.235E-02 0.756E-02 -.620E-02
0.217E+03 0.627E+02 -.205E+03 -.230E+03 -.286E+02 0.218E+03 0.133E+02 -.342E+02 -.131E+02 -.873E-02 -.286E-02 0.158E-01
-.332E+01 -.899E+02 0.195E+03 0.261E+02 0.113E+03 -.201E+03 -.227E+02 -.228E+02 0.641E+01 -.102E-01 0.663E-03 -.788E-02
-.679E+01 0.275E+03 0.910E+02 -.221E+02 -.297E+03 -.819E+02 0.289E+02 0.225E+02 -.922E+01 0.197E-01 -.180E-03 -.120E-02
0.285E+01 0.832E+02 0.126E+02 -.423E+01 -.838E+02 -.125E+02 0.138E+01 0.604E+00 -.728E-01 -.144E-02 0.323E-02 0.589E-02
-.340E+02 -.133E+02 -.357E+02 0.317E+02 0.155E+02 0.357E+02 0.230E+01 -.203E+01 -.126E-01 0.266E-02 0.992E-02 -.246E-02
-.111E+03 -.183E+03 -.469E+02 0.113E+03 0.190E+03 0.489E+02 -.180E+01 -.682E+01 -.210E+01 0.700E-02 0.459E-02 -.217E-02
0.176E+03 -.713E+01 0.147E+03 -.183E+03 0.672E+01 -.150E+03 0.665E+01 0.433E+00 0.298E+01 -.646E-02 -.386E-03 -.110E-03
0.139E+02 -.678E+02 0.240E+02 -.174E+02 0.713E+02 -.265E+02 0.355E+01 -.350E+01 0.264E+01 0.185E-02 -.111E-02 0.161E-03
-.686E+02 -.355E+02 0.103E+02 0.740E+02 0.366E+02 -.118E+02 -.540E+01 -.121E+01 0.150E+01 -.971E-03 -.752E-04 0.417E-03
-.165E+02 -.338E+02 -.721E+02 0.160E+02 0.343E+02 0.776E+02 0.580E+00 -.496E+00 -.561E+01 0.165E-02 0.544E-03 -.176E-02
0.253E+02 0.501E+02 0.600E+02 -.255E+02 -.547E+02 -.633E+02 0.944E-01 0.459E+01 0.331E+01 -.544E-03 0.930E-03 0.569E-03
0.725E+02 -.116E+00 -.156E+02 -.768E+02 -.121E+00 0.194E+02 0.425E+01 0.211E+00 -.382E+01 -.193E-03 0.681E-03 -.292E-03
0.292E+02 -.520E+02 0.553E+02 -.300E+02 0.566E+02 -.586E+02 0.754E+00 -.461E+01 0.328E+01 -.817E-03 -.160E-03 0.753E-03
0.533E+02 -.132E+02 0.706E+02 -.575E+02 0.977E+01 -.764E+02 0.427E+01 0.338E+01 0.576E+01 0.240E-02 0.354E-02 0.338E-02
-.374E+02 0.135E+02 0.459E+01 0.373E+02 -.136E+02 -.461E+01 0.360E-01 0.343E-01 0.121E-02 -.269E-04 0.227E-02 0.619E-03
0.504E+02 0.967E+02 -.457E+02 -.528E+02 -.104E+03 0.478E+02 0.251E+01 0.762E+01 -.211E+01 -.510E-03 0.217E-02 0.641E-03
-.828E+02 0.482E+02 0.601E+02 0.899E+02 -.503E+02 -.642E+02 -.697E+01 0.211E+01 0.415E+01 0.339E-02 -.137E-02 -.145E-02
0.882E+02 -.283E+02 -.656E+02 -.958E+02 0.301E+02 0.684E+02 0.758E+01 -.189E+01 -.286E+01 0.544E-03 0.470E-03 -.584E-03
-----------------------------------------------------------------------------------------------
0.364E+02 0.270E+02 0.266E+02 0.853E-13 0.217E-12 0.284E-13 -.364E+02 -.270E+02 -.266E+02 0.115E-01 0.567E-01 0.164E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65923 4.32567 5.12028 -0.088390 -0.013389 -0.012631
4.84335 6.88992 4.89922 0.013034 -0.082437 0.104268
5.61222 5.96870 7.31058 -0.017674 0.001824 0.074286
7.44053 6.30369 5.46434 -0.043476 0.159935 0.006969
3.08709 3.52995 5.64139 -0.019145 -0.049815 0.010167
3.78257 4.76748 3.39185 0.062702 -0.067263 0.031682
4.52395 2.14025 3.96783 0.021329 0.041033 -0.076256
4.28089 3.66346 4.52258 -0.012520 -0.008881 0.059708
5.85525 5.85660 5.69002 -0.014428 0.153579 0.007312
7.70571 7.67232 5.87480 0.017793 -0.018773 -0.016886
2.50568 4.65100 2.73833 0.030339 0.026498 -0.008471
7.00670 8.35298 5.35912 0.061914 0.017876 0.037422
8.73905 7.90374 5.58558 0.033265 -0.034930 -0.023649
7.59089 7.76930 6.96715 0.019574 0.013126 -0.048822
2.49335 3.75512 2.10003 -0.069960 -0.058859 -0.033079
1.69214 4.60460 3.47856 -0.049668 -0.033566 0.030881
2.37096 5.54123 2.11009 0.010245 0.029153 -0.030372
4.32639 6.44595 4.18995 0.049182 -0.013552 -0.031952
9.13967 5.65230 5.22423 -0.089042 -0.104662 -0.018475
2.81310 2.62711 5.87239 0.035130 0.070922 0.039385
5.33744 1.92427 3.48881 0.055392 0.019548 -0.035036
4.71828 6.18878 7.61687 -0.005595 -0.047368 -0.066451
-----------------------------------------------------------------------------------
total drift: -0.010464 0.001815 0.021776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5088556866 eV
energy without entropy= -122.4526018233 energy(sigma->0) = -122.49010440
d Force = 0.5695921E-02[ 0.398E-02, 0.741E-02] d Energy = 0.5686093E-02 0.983E-05
d Force = 0.5655399E+00[ 0.575E+00, 0.556E+00] d Ewald = 0.5655454E+00-0.544E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005686 1 .order -0.005696 -0.007410 -0.003982
(g-gl).g = 0.190E-01 g.g = 0.207E-01 gl.gl = 0.188E-01
g(Force) = 0.207E-01 g(Stress)= 0.000E+00 ortho = 0.190E-02
gamma = 1.01157
trial = 0.32813
opt step = 0.70918 (harmonic = 0.70918) maximal distance =0.01226213
next E = -122.511177 (d E = -0.00801)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9988759E-03 (-0.1065008E+00)
number of electron 68.9999963 magnetization
augmentation part 4.6265580 magnetization
free energy = -0.122043099304E+03 energy without entropy= -0.121986845867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2015462E-02 (-0.2406461E-02)
number of electron 68.9999963 magnetization
augmentation part 4.6263045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
0.9014
free energy = -0.122045114766E+03 energy without entropy= -0.121988860597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1273165E-03 (-0.4645522E-04)
number of electron 68.9999963 magnetization
augmentation part 4.6263286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
1.0105 2.0239
free energy = -0.122044987449E+03 energy without entropy= -0.121988733014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.2629941E-05 (-0.5219457E-04)
number of electron 68.9999963 magnetization
augmentation part 4.6265258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
2.1639 0.9067 0.7349
free energy = -0.122044984819E+03 energy without entropy= -0.121988730109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1024874E-05 (-0.8620872E-05)
number of electron 68.9999963 magnetization
augmentation part 4.6265258 magnetization
free energy = -0.122044983794E+03 energy without entropy= -0.121988728889E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8298 2 -79.3245 3 -79.5698 4 -79.8940 5 -79.7654
6 -79.9040 7 -79.9861 8 -93.7338 9 -93.5290 10 -58.6023
11 -58.7567 12 -40.9301 13 -40.9403 14 -40.8503 15 -41.1084
16 -40.9496 17 -41.0731 18 -43.2466 19 -39.2465 20 -44.1253
21 -44.3031 22 -43.8797
E-fermi : -3.0506 XC(G=0): -2.7153 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1601 2.00000
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3 -24.2926 2.00000
4 -23.9983 2.00000
5 -23.9636 2.00000
6 -23.7092 2.00000
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25 -7.6805 2.00000
26 -7.6292 2.00000
27 -7.2700 2.00000
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31 -6.5803 2.00000
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33 -6.0843 2.00000
34 -5.9295 2.00000
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39 1.1699 -0.00000
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41 1.5018 -0.00000
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43 1.8093 -0.00000
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48 2.6934 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1601 2.00000
2 -24.7253 2.00000
3 -24.2926 2.00000
4 -23.9982 2.00000
5 -23.9636 2.00000
6 -23.7092 2.00000
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8 -16.1101 2.00000
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11 -12.9395 2.00000
12 -12.1928 2.00000
13 -11.6531 2.00000
14 -11.4939 2.00000
15 -11.1559 2.00000
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19 -9.8238 2.00000
20 -9.7195 2.00000
21 -8.8050 2.00000
22 -8.3474 2.00000
23 -8.1872 2.00000
24 -7.9100 2.00000
25 -7.6797 2.00000
26 -7.6266 2.00000
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31 -6.5786 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1600 2.00000
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3 -24.2926 2.00000
4 -23.9984 2.00000
5 -23.9637 2.00000
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20 -9.7193 2.00000
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35 -3.0450 0.95242
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39 0.9653 -0.00000
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42 1.7736 -0.00000
43 1.9735 -0.00000
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45 2.1737 -0.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1600 2.00000
2 -24.7252 2.00000
3 -24.2925 2.00000
4 -23.9983 2.00000
5 -23.9637 2.00000
6 -23.7092 2.00000
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10 -13.5412 2.00000
11 -12.9399 2.00000
12 -12.1928 2.00000
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14 -11.4942 2.00000
15 -11.1559 2.00000
16 -10.7031 2.00000
17 -10.1716 2.00000
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19 -9.8236 2.00000
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22 -8.3417 2.00000
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26 -7.6294 2.00000
27 -7.2698 2.00000
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31 -6.5804 2.00000
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34 -5.9295 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1599 2.00000
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3 -24.2925 2.00000
4 -23.9983 2.00000
5 -23.9637 2.00000
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12 -12.1929 2.00000
13 -11.6529 2.00000
14 -11.4942 2.00000
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17 -10.1719 2.00000
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20 -9.7193 2.00000
21 -8.8044 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1596 2.00000
2 -24.7249 2.00000
3 -24.2922 2.00000
4 -23.9980 2.00000
5 -23.9634 2.00000
6 -23.7087 2.00000
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15 -11.1553 2.00000
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31 -6.5810 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.697 -16.784 -0.040 0.003 0.056 0.050 -0.004 -0.071
-16.784 20.597 0.051 -0.004 -0.071 -0.064 0.005 0.090
-0.040 0.051 -10.347 -0.047 -0.044 12.794 0.062 0.059
0.003 -0.004 -0.047 -10.273 -0.033 0.062 12.695 0.044
0.056 -0.071 -0.044 -0.033 -10.321 0.059 0.044 12.759
0.050 -0.064 12.794 0.062 0.059 -15.741 -0.084 -0.079
-0.004 0.005 0.062 12.695 0.044 -0.084 -15.607 -0.059
-0.071 0.090 0.059 0.044 12.759 -0.079 -0.059 -15.694
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.137 -0.009 -0.196 0.056 -0.004 -0.080
0.567 0.141 0.130 -0.009 -0.183 0.026 -0.001 -0.038
0.137 0.130 2.407 0.079 0.084 0.376 0.062 0.061
-0.009 -0.009 0.079 2.273 0.067 0.062 0.274 0.046
-0.196 -0.183 0.084 0.067 2.346 0.061 0.046 0.337
0.056 0.026 0.376 0.062 0.061 0.066 0.017 0.017
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130955
Edisp (eV): -0.46612
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 985.92665 982.37621 -146.49621 536.75893 322.29970 480.03824
Hartree 1975.85903 1985.84596 1068.62943 420.82876 233.82472 398.41141
E(xc) -301.75526 -302.02243 -302.69687 0.13838 0.33092 0.06879
Local -3773.89518 -3796.07979 -1775.93068 -949.61201 -542.59381 -880.60537
n-local -144.77958 -145.45083 -147.89148 1.68192 1.14864 1.74500
augment 36.56118 37.72877 39.46821 -0.49283 -0.87235 0.02852
Kinetic 1200.10902 1215.28546 1242.52411 -8.76077 -13.79682 0.38902
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.17679 -0.09145 -0.04801 -0.07920 -0.01109 -0.11623
-------------------------------------------------------------------------------------
Total -5.12060 -5.37778 -5.41118 0.46318 0.32991 -0.04061
in kB -8.20411 -8.61615 -8.66967 0.74210 0.52858 -0.06506
external pressure = -8.50 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.197E+03 0.165E+03 -.240E+02 0.220E+03 -.181E+03 0.253E+02 -.230E+02 0.165E+02 -.129E+01 0.545E-02 0.136E-01 0.548E-02
0.113E+03 -.280E+03 0.582E+02 -.114E+03 0.316E+03 -.471E+02 0.929E+00 -.365E+02 -.111E+02 0.172E-02 0.190E-01 0.105E-01
-.130E+02 -.169E+02 -.314E+03 0.451E+02 0.102E+02 0.334E+03 -.321E+02 0.667E+01 -.203E+02 0.289E-02 0.606E-02 -.200E-02
-.233E+03 0.518E+02 0.611E+02 0.255E+03 -.738E+02 -.756E+02 -.215E+02 0.223E+02 0.145E+02 -.171E-02 0.109E-01 -.768E-02
0.217E+03 0.624E+02 -.204E+03 -.230E+03 -.280E+02 0.217E+03 0.134E+02 -.343E+02 -.130E+02 -.994E-02 -.814E-03 0.184E-01
-.400E+01 -.895E+02 0.195E+03 0.269E+02 0.112E+03 -.201E+03 -.228E+02 -.227E+02 0.649E+01 -.119E-01 0.353E-02 -.772E-02
-.739E+01 0.275E+03 0.907E+02 -.215E+02 -.297E+03 -.814E+02 0.288E+02 0.225E+02 -.933E+01 0.247E-01 -.663E-03 0.144E-03
0.354E+01 0.829E+02 0.123E+02 -.480E+01 -.836E+02 -.122E+02 0.118E+01 0.585E+00 -.949E-01 -.106E-02 0.526E-02 0.770E-02
-.336E+02 -.140E+02 -.356E+02 0.313E+02 0.161E+02 0.356E+02 0.214E+01 -.208E+01 0.476E-02 0.438E-02 0.136E-01 -.307E-02
-.111E+03 -.182E+03 -.469E+02 0.113E+03 0.189E+03 0.491E+02 -.182E+01 -.684E+01 -.212E+01 0.862E-02 0.539E-02 -.286E-02
0.176E+03 -.687E+01 0.147E+03 -.183E+03 0.653E+01 -.150E+03 0.666E+01 0.554E+00 0.292E+01 -.810E-02 0.119E-02 0.917E-03
0.138E+02 -.678E+02 0.242E+02 -.173E+02 0.713E+02 -.268E+02 0.354E+01 -.352E+01 0.267E+01 0.241E-02 -.156E-02 0.261E-03
-.688E+02 -.354E+02 0.104E+02 0.744E+02 0.366E+02 -.120E+02 -.546E+01 -.122E+01 0.152E+01 -.134E-02 -.206E-03 0.522E-03
-.167E+02 -.335E+02 -.722E+02 0.162E+02 0.340E+02 0.777E+02 0.561E+00 -.471E+00 -.562E+01 0.206E-02 0.634E-03 -.240E-02
0.254E+02 0.501E+02 0.601E+02 -.256E+02 -.548E+02 -.636E+02 0.105E+00 0.460E+01 0.336E+01 -.789E-03 0.137E-02 0.840E-03
0.725E+02 -.380E+00 -.158E+02 -.769E+02 0.149E+00 0.197E+02 0.427E+01 0.178E+00 -.385E+01 -.455E-03 0.123E-02 -.121E-03
0.292E+02 -.519E+02 0.552E+02 -.299E+02 0.564E+02 -.584E+02 0.743E+00 -.457E+01 0.324E+01 -.109E-02 0.165E-03 0.114E-02
0.532E+02 -.132E+02 0.708E+02 -.573E+02 0.985E+01 -.766E+02 0.424E+01 0.336E+01 0.577E+01 0.309E-02 0.462E-02 0.435E-02
-.374E+02 0.137E+02 0.460E+01 0.373E+02 -.138E+02 -.462E+01 0.362E-01 0.336E-01 0.131E-02 -.239E-03 0.312E-02 0.815E-03
0.503E+02 0.972E+02 -.459E+02 -.529E+02 -.105E+03 0.482E+02 0.253E+01 0.776E+01 -.215E+01 -.709E-03 0.257E-02 0.801E-03
-.829E+02 0.479E+02 0.605E+02 0.900E+02 -.500E+02 -.647E+02 -.699E+01 0.209E+01 0.420E+01 0.455E-02 -.186E-02 -.163E-02
0.884E+02 -.278E+02 -.651E+02 -.959E+02 0.296E+02 0.679E+02 0.758E+01 -.184E+01 -.280E+01 0.856E-03 0.915E-03 -.101E-02
-----------------------------------------------------------------------------------------------
0.370E+02 0.268E+02 0.270E+02 -.156E-12 -.355E-13 0.142E-13 -.370E+02 -.269E+02 -.270E+02 0.234E-01 0.880E-01 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65831 4.32835 5.12208 -0.053740 0.034687 0.002404
4.83918 6.89271 4.90332 -0.009053 -0.091984 0.065418
5.61093 5.96796 7.31236 -0.056893 0.026525 0.054567
7.43772 6.30331 5.46148 0.037222 0.250041 0.017315
3.08708 3.52819 5.64411 0.089963 0.179310 -0.083040
3.78165 4.76424 3.38922 0.137390 -0.087510 0.111996
4.53054 2.14178 3.96937 -0.040013 0.066928 -0.027986
4.28303 3.66456 4.52572 -0.093579 -0.039681 0.003138
5.85519 5.86104 5.69032 -0.097456 0.067334 0.045166
7.70690 7.67356 5.87423 -0.059834 -0.118757 -0.018283
2.50561 4.64758 2.73891 0.032222 0.215189 -0.095108
7.01173 8.35453 5.35607 0.027148 0.036525 0.050834
8.73653 7.90335 5.58547 0.156930 -0.026642 -0.058422
7.59514 7.76606 6.96662 -0.002548 0.031458 -0.040237
2.49115 3.75656 2.09849 -0.075745 -0.139327 -0.063238
1.69465 4.60684 3.47893 -0.107731 -0.059118 0.071173
2.37091 5.54098 2.10921 0.018075 -0.047894 0.022677
4.32414 6.45066 4.19044 0.070150 -0.001705 -0.002326
9.13293 5.63972 5.22182 -0.087487 -0.099015 -0.017293
2.81643 2.62947 5.87503 -0.034385 -0.151443 0.096441
5.34183 1.92946 3.48743 0.105567 0.009878 -0.062358
4.71286 6.18349 7.61337 0.043797 -0.054799 -0.072839
-----------------------------------------------------------------------------------
total drift: -0.014850 -0.011075 0.020602
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5111027733 eV
energy without entropy= -122.4548478683 energy(sigma->0) = -122.49235114
d Force = 0.2284325E-02[-0.551E-04, 0.462E-02] d Energy = 0.2247087E-02 0.372E-04
d Force = 0.6813051E+00[ 0.694E+00, 0.668E+00] d Ewald = 0.6813147E+00-0.961E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3506502E-02 (-0.6184882E-01)
number of electron 68.9999951 magnetization
augmentation part 4.6268756 magnetization
free energy = -0.122048491322E+03 energy without entropy= -0.121992235119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1149478E-02 (-0.1342670E-02)
number of electron 68.9999951 magnetization
augmentation part 4.6268479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8841
0.8841
free energy = -0.122049640799E+03 energy without entropy= -0.121993384392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.5844401E-04 (-0.2559886E-04)
number of electron 68.9999951 magnetization
augmentation part 4.6269546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
0.9891 2.1182
free energy = -0.122049582355E+03 energy without entropy= -0.121993325878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1677247E-04 (-0.3470144E-04)
number of electron 68.9999951 magnetization
augmentation part 4.6272612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
2.2292 0.8963 0.6593
free energy = -0.122049599128E+03 energy without entropy= -0.121993342385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1445708E-05 (-0.5115361E-05)
number of electron 68.9999951 magnetization
augmentation part 4.6272612 magnetization
free energy = -0.122049597682E+03 energy without entropy= -0.121993340834E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8184 2 -79.3404 3 -79.5680 4 -79.9094 5 -79.7684
6 -79.8913 7 -79.9732 8 -93.7184 9 -93.5321 10 -58.6067
11 -58.7556 12 -40.9438 13 -40.9479 14 -40.8636 15 -41.0940
16 -40.9385 17 -41.0728 18 -43.2597 19 -39.2504 20 -44.1208
21 -44.2844 22 -43.8869
E-fermi : -3.0555 XC(G=0): -2.7153 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1550 2.00000
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3 -24.2790 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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3 -24.2790 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.695 -16.782 -0.040 0.003 0.056 0.050 -0.004 -0.071
-16.782 20.594 0.051 -0.004 -0.071 -0.064 0.005 0.090
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0.003 -0.004 -0.046 -10.271 -0.033 0.062 12.691 0.043
0.056 -0.071 -0.044 -0.033 -10.319 0.059 0.043 12.756
0.050 -0.064 12.791 0.062 0.059 -15.737 -0.084 -0.079
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130952
Edisp (eV): -0.46575
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 985.60870 980.96247 -144.18803 535.98843 321.68387 479.06442
Hartree 1975.05106 1985.60292 1070.23030 420.26721 234.05023 397.59105
E(xc) -301.77470 -302.03804 -302.70676 0.13766 0.32926 0.06969
Local -3772.70170 -3794.67139 -1779.66612 -948.26411 -542.42472 -878.76941
n-local -144.71609 -145.52451 -147.87808 1.67695 1.11205 1.73349
augment 36.55474 37.75294 39.45814 -0.49381 -0.86118 0.02870
Kinetic 1200.11806 1215.68844 1242.34166 -8.78129 -13.59994 0.36588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.17827 -0.09277 -0.04848 -0.07874 -0.01175 -0.11529
-------------------------------------------------------------------------------------
Total -5.00787 -5.28960 -5.42705 0.45232 0.27781 -0.03148
in kB -8.02350 -8.47487 -8.69510 0.72469 0.44510 -0.05043
external pressure = -8.40 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.197E+03 0.164E+03 -.242E+02 0.220E+03 -.181E+03 0.256E+02 -.230E+02 0.164E+02 -.133E+01 -.108E-01 0.114E-01 0.276E-02
0.114E+03 -.280E+03 0.578E+02 -.115E+03 0.316E+03 -.465E+02 0.113E+01 -.364E+02 -.113E+02 -.514E-02 0.137E-01 0.138E-01
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-.233E+03 0.517E+02 0.617E+02 0.255E+03 -.739E+02 -.763E+02 -.215E+02 0.224E+02 0.147E+02 0.442E-02 0.291E-01 -.572E-02
0.217E+03 0.626E+02 -.204E+03 -.231E+03 -.283E+02 0.217E+03 0.134E+02 -.343E+02 -.129E+02 0.104E-02 0.149E-01 0.668E-02
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0.381E+01 0.831E+02 0.119E+02 -.503E+01 -.837E+02 -.119E+02 0.116E+01 0.567E+00 -.114E+00 -.596E-02 0.560E-02 0.658E-02
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-.111E+03 -.182E+03 -.472E+02 0.113E+03 0.189E+03 0.493E+02 -.180E+01 -.684E+01 -.215E+01 0.593E-02 0.378E-02 -.265E-02
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0.136E+02 -.679E+02 0.243E+02 -.171E+02 0.714E+02 -.269E+02 0.353E+01 -.354E+01 0.268E+01 0.169E-02 -.187E-02 0.175E-03
-.688E+02 -.354E+02 0.104E+02 0.745E+02 0.366E+02 -.120E+02 -.546E+01 -.122E+01 0.152E+01 -.124E-02 -.597E-03 0.332E-03
-.169E+02 -.334E+02 -.723E+02 0.163E+02 0.339E+02 0.778E+02 0.544E+00 -.462E+00 -.564E+01 0.153E-02 0.168E-03 -.241E-02
0.255E+02 0.500E+02 0.601E+02 -.257E+02 -.547E+02 -.635E+02 0.119E+00 0.459E+01 0.335E+01 -.887E-03 0.191E-03 -.424E-03
0.725E+02 -.461E+00 -.158E+02 -.768E+02 0.234E+00 0.197E+02 0.426E+01 0.171E+00 -.385E+01 -.144E-02 0.135E-02 0.111E-02
0.292E+02 -.519E+02 0.552E+02 -.299E+02 0.565E+02 -.584E+02 0.747E+00 -.458E+01 0.325E+01 -.127E-02 0.157E-02 0.562E-04
0.531E+02 -.133E+02 0.711E+02 -.572E+02 0.996E+01 -.769E+02 0.422E+01 0.334E+01 0.579E+01 0.225E-02 0.407E-02 0.442E-02
-.373E+02 0.139E+02 0.461E+01 0.372E+02 -.140E+02 -.463E+01 0.361E-01 0.331E-01 0.137E-02 0.989E-03 0.234E-02 0.489E-03
0.502E+02 0.972E+02 -.460E+02 -.527E+02 -.105E+03 0.483E+02 0.252E+01 0.774E+01 -.216E+01 -.321E-03 0.252E-02 0.348E-03
-.829E+02 0.477E+02 0.606E+02 0.899E+02 -.498E+02 -.649E+02 -.696E+01 0.207E+01 0.421E+01 0.360E-02 -.131E-02 -.139E-02
0.887E+02 -.275E+02 -.648E+02 -.963E+02 0.292E+02 0.676E+02 0.762E+01 -.181E+01 -.276E+01 0.101E-02 0.483E-03 -.114E-02
-----------------------------------------------------------------------------------------------
0.369E+02 0.267E+02 0.270E+02 0.185E-12 -.604E-13 -.284E-13 -.369E+02 -.268E+02 -.271E+02 -.574E-02 0.116E+00 0.381E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65705 4.33071 5.12344 -0.023264 0.081092 0.021928
4.83600 6.89378 4.90707 -0.044424 -0.059541 0.027036
5.60936 5.96771 7.31426 -0.011341 0.029079 0.008324
7.43604 6.30574 5.45955 0.027927 0.212357 0.010881
3.08805 3.52883 5.64522 0.056344 0.135547 -0.051389
3.78245 4.76089 3.38849 0.121243 -0.054985 0.093209
4.53499 2.14364 3.97021 -0.014339 0.035916 -0.040352
4.28361 3.66495 4.52807 -0.075182 -0.040818 -0.045673
5.85409 5.86505 5.69103 -0.096070 -0.038193 0.074553
7.70713 7.67320 5.87362 -0.021850 -0.095349 -0.026362
2.50591 4.64738 2.73831 0.021297 0.170826 -0.072675
7.01575 8.35608 5.35437 0.001305 0.052626 0.057817
8.73637 7.90278 5.58476 0.176764 -0.029056 -0.061231
7.59825 7.76400 6.96578 -0.018070 0.044369 -0.022284
2.48870 3.75613 2.09666 -0.072748 -0.117856 -0.040190
1.69534 4.60786 3.47998 -0.093270 -0.061086 0.049965
2.37106 5.54027 2.10881 0.025305 -0.031242 0.019099
4.32323 6.45412 4.19077 0.078090 -0.001154 0.011109
9.12699 5.62934 5.21985 -0.087742 -0.094338 -0.016079
2.81852 2.62957 5.87804 -0.027343 -0.119221 0.089559
5.34623 1.93342 3.48574 0.070842 0.023702 -0.039389
4.70932 6.17898 7.60999 0.006527 -0.042675 -0.047856
-----------------------------------------------------------------------------------
total drift: -0.010256 -0.012212 0.017032
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5153462028 eV
energy without entropy= -122.4590893550 energy(sigma->0) = -122.49659392
d Force = 0.4264232E-02[ 0.367E-02, 0.486E-02] d Energy = 0.4243430E-02 0.208E-04
d Force =-0.5765066E+00[-0.564E+00,-0.589E+00] d Ewald =-0.5765102E+00 0.366E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004243 1 .order -0.004264 -0.004855 -0.003673
(g-gl).g = 0.260E-01 g.g = 0.218E-01 gl.gl = 0.207E-01
g(Force) = 0.218E-01 g(Stress)= 0.000E+00 ortho =-0.145E-03
gamma = 1.25608
trial = 0.22460
opt step = 0.89839 (harmonic = 0.92243) maximal distance =0.01777723
next E = -122.521073 (d E = -0.00997)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2995759E-02 (-0.5566735E+00)
number of electron 68.9999925 magnetization
augmentation part 4.6282780 magnetization
free energy = -0.122046603369E+03 energy without entropy= -0.121990342828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1012028E-01 (-0.1189032E-01)
number of electron 68.9999925 magnetization
augmentation part 4.6290742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8925
0.8925
free energy = -0.122056723652E+03 energy without entropy= -0.122000462334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.4773138E-03 (-0.2438210E-03)
number of electron 68.9999925 magnetization
augmentation part 4.6288035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
1.0002 2.0507
free energy = -0.122056246338E+03 energy without entropy= -0.121999985054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.8189770E-04 (-0.2733039E-03)
number of electron 68.9999925 magnetization
augmentation part 4.6293289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
2.2378 0.8879 0.7085
free energy = -0.122056328236E+03 energy without entropy= -0.122000066560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1571095E-04 (-0.4162129E-04)
number of electron 68.9999925 magnetization
augmentation part 4.6292103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
2.4736 0.8500 0.9610 0.9610
free energy = -0.122056312525E+03 energy without entropy= -0.122000050563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.3724322E-05 (-0.3218208E-04)
number of electron 68.9999925 magnetization
augmentation part 4.6288376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
2.4185 0.9612 0.9612 0.9439 0.9439
free energy = -0.122056316249E+03 energy without entropy= -0.122000054086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1920042E-04 (-0.3957175E-05)
number of electron 68.9999925 magnetization
augmentation part 4.6289254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
2.4655 1.7598 0.9424 0.9424 1.0524 0.7572
free energy = -0.122056335450E+03 energy without entropy= -0.122000073140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2439805E-04 (-0.1442905E-05)
number of electron 68.9999925 magnetization
augmentation part 4.6289628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
2.5736 1.8056 0.9435 0.9435 1.1288 1.1288 0.8417
free energy = -0.122056359848E+03 energy without entropy= -0.122000097378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2261094E-04 (-0.1029399E-05)
number of electron 68.9999925 magnetization
augmentation part 4.6289833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
2.7395 2.3921 0.9578 0.9578 1.2847 1.2847 0.8681 0.8364
free energy = -0.122056382459E+03 energy without entropy= -0.122000119910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2030516E-04 (-0.3831262E-06)
number of electron 68.9999925 magnetization
augmentation part 4.6289812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4132
2.9770 2.2377 0.9562 0.9562 1.3368 1.3368 1.1991 0.9274 0.7915
free energy = -0.122056402764E+03 energy without entropy= -0.122000140086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1071655E-04 (-0.4711656E-06)
number of electron 68.9999925 magnetization
augmentation part 4.6289445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
3.6393 2.4881 1.6496 1.6496 0.9646 0.9646 1.0212 1.0212 0.9015 0.8195
free energy = -0.122056413480E+03 energy without entropy= -0.122000150699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.8288309E-05 (-0.1713099E-06)
number of electron 68.9999925 magnetization
augmentation part 4.6289445 magnetization
free energy = -0.122056421769E+03 energy without entropy= -0.122000158909E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7773 2 -79.3940 3 -79.5643 4 -79.9466 5 -79.7821
6 -79.8554 7 -79.9306 8 -93.6769 9 -93.5389 10 -58.6205
11 -58.7463 12 -40.9802 13 -40.9667 14 -40.8987 15 -41.0518
16 -40.9062 17 -41.0768 18 -43.2991 19 -39.2622 20 -44.1077
21 -44.2264 22 -43.9058
E-fermi : -3.0705 XC(G=0): -2.7176 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1412 2.00000
2 -24.7675 2.00000
3 -24.2389 2.00000
4 -24.0159 2.00000
5 -23.9869 2.00000
6 -23.6981 2.00000
7 -23.5198 2.00000
8 -16.0874 2.00000
9 -15.8813 2.00000
10 -13.5154 2.00000
11 -12.9314 2.00000
12 -12.1763 2.00000
13 -11.6917 2.00000
14 -11.4660 2.00000
15 -11.1312 2.00000
16 -10.7350 2.00000
17 -10.1466 2.00000
18 -9.9653 2.00000
19 -9.8730 2.00000
20 -9.8011 2.00000
21 -8.7953 2.00000
22 -8.3337 2.00000
23 -8.1689 2.00000
24 -7.9117 2.00000
25 -7.6757 2.00000
26 -7.6007 2.00000
27 -7.2722 2.00000
28 -7.0198 2.00000
29 -6.8664 2.00000
30 -6.7098 2.00000
31 -6.5472 2.00000
32 -6.4368 2.00000
33 -6.0539 2.00000
34 -5.9722 2.00000
35 -3.0765 1.05061
36 -0.3237 -0.00000
37 0.7190 -0.00000
38 0.9719 -0.00000
39 0.9871 -0.00000
40 1.2259 -0.00000
41 1.3705 -0.00000
42 1.8085 -0.00000
43 2.0381 -0.00000
44 2.1506 -0.00000
45 2.3023 0.00000
46 2.3975 0.00000
47 2.4601 0.00000
48 2.4674 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1416 2.00000
2 -24.7680 2.00000
3 -24.2394 2.00000
4 -24.0164 2.00000
5 -23.9874 2.00000
6 -23.6986 2.00000
7 -23.5204 2.00000
8 -16.0876 2.00000
9 -15.8815 2.00000
10 -13.5155 2.00000
11 -12.9321 2.00000
12 -12.1773 2.00000
13 -11.6923 2.00000
14 -11.4669 2.00000
15 -11.1318 2.00000
16 -10.7349 2.00000
17 -10.1477 2.00000
18 -9.9751 2.00000
19 -9.8658 2.00000
20 -9.8001 2.00000
21 -8.7954 2.00000
22 -8.3346 2.00000
23 -8.1703 2.00000
24 -7.9113 2.00000
25 -7.6765 2.00000
26 -7.6034 2.00000
27 -7.2726 2.00000
28 -7.0210 2.00000
29 -6.8642 2.00000
30 -6.7102 2.00000
31 -6.5507 2.00000
32 -6.4385 2.00000
33 -6.0507 2.00000
34 -5.9796 2.00000
35 -3.0646 0.95000
36 -0.2675 -0.00000
37 0.4560 -0.00000
38 0.8788 -0.00000
39 1.1443 -0.00000
40 1.2886 -0.00000
41 1.5617 -0.00000
42 1.7124 -0.00000
43 1.8643 -0.00000
44 2.0182 -0.00000
45 2.0780 -0.00000
46 2.3602 0.00000
47 2.4140 0.00000
48 2.6038 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1417 2.00000
2 -24.7680 2.00000
3 -24.2394 2.00000
4 -24.0164 2.00000
5 -23.9873 2.00000
6 -23.6987 2.00000
7 -23.5204 2.00000
8 -16.0877 2.00000
9 -15.8815 2.00000
10 -13.5154 2.00000
11 -12.9324 2.00000
12 -12.1771 2.00000
13 -11.6923 2.00000
14 -11.4669 2.00000
15 -11.1319 2.00000
16 -10.7353 2.00000
17 -10.1471 2.00000
18 -9.9656 2.00000
19 -9.8738 2.00000
20 -9.8015 2.00000
21 -8.7973 2.00000
22 -8.3290 2.00000
23 -8.1705 2.00000
24 -7.9126 2.00000
25 -7.6769 2.00000
26 -7.6054 2.00000
27 -7.2707 2.00000
28 -7.0220 2.00000
29 -6.8672 2.00000
30 -6.7100 2.00000
31 -6.5497 2.00000
32 -6.4384 2.00000
33 -6.0535 2.00000
34 -5.9751 2.00000
35 -3.0774 1.05849
36 -0.1262 -0.00000
37 0.2328 -0.00000
38 1.0132 -0.00000
39 1.1762 -0.00000
40 1.3571 -0.00000
41 1.5034 -0.00000
42 1.7452 -0.00000
43 1.8023 -0.00000
44 1.8905 -0.00000
45 2.0452 -0.00000
46 2.3434 0.00000
47 2.4672 0.00000
48 2.6935 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1418 2.00000
2 -24.7679 2.00000
3 -24.2394 2.00000
4 -24.0164 2.00000
5 -23.9873 2.00000
6 -23.6986 2.00000
7 -23.5203 2.00000
8 -16.0876 2.00000
9 -15.8815 2.00000
10 -13.5157 2.00000
11 -12.9319 2.00000
12 -12.1771 2.00000
13 -11.6924 2.00000
14 -11.4668 2.00000
15 -11.1317 2.00000
16 -10.7355 2.00000
17 -10.1471 2.00000
18 -9.9656 2.00000
19 -9.8736 2.00000
20 -9.8016 2.00000
21 -8.7959 2.00000
22 -8.3342 2.00000
23 -8.1696 2.00000
24 -7.9125 2.00000
25 -7.6772 2.00000
26 -7.6016 2.00000
27 -7.2728 2.00000
28 -7.0207 2.00000
29 -6.8677 2.00000
30 -6.7111 2.00000
31 -6.5484 2.00000
32 -6.4379 2.00000
33 -6.0550 2.00000
34 -5.9728 2.00000
35 -3.0760 1.04636
36 -0.1455 -0.00000
37 0.2730 -0.00000
38 1.0500 -0.00000
39 1.1515 -0.00000
40 1.2024 -0.00000
41 1.4464 -0.00000
42 1.7382 -0.00000
43 1.8573 -0.00000
44 2.0648 -0.00000
45 2.0975 -0.00000
46 2.3957 0.00000
47 2.5349 0.00000
48 2.6324 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1416 2.00000
2 -24.7679 2.00000
3 -24.2393 2.00000
4 -24.0165 2.00000
5 -23.9875 2.00000
6 -23.6986 2.00000
7 -23.5202 2.00000
8 -16.0877 2.00000
9 -15.8814 2.00000
10 -13.5151 2.00000
11 -12.9325 2.00000
12 -12.1772 2.00000
13 -11.6921 2.00000
14 -11.4671 2.00000
15 -11.1318 2.00000
16 -10.7346 2.00000
17 -10.1477 2.00000
18 -9.9747 2.00000
19 -9.8659 2.00000
20 -9.7999 2.00000
21 -8.7968 2.00000
22 -8.3293 2.00000
23 -8.1710 2.00000
24 -7.9115 2.00000
25 -7.6768 2.00000
26 -7.6073 2.00000
27 -7.2703 2.00000
28 -7.0219 2.00000
29 -6.8639 2.00000
30 -6.7093 2.00000
31 -6.5522 2.00000
32 -6.4388 2.00000
33 -6.0496 2.00000
34 -5.9814 2.00000
35 -3.0651 0.95400
36 -0.0681 -0.00000
37 0.3755 -0.00000
38 0.5917 -0.00000
39 0.9651 -0.00000
40 1.3625 -0.00000
41 1.4835 -0.00000
42 1.7745 -0.00000
43 1.9687 -0.00000
44 2.0036 -0.00000
45 2.1639 -0.00000
46 2.3551 0.00000
47 2.4675 0.00000
48 2.7281 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1416 2.00000
2 -24.7679 2.00000
3 -24.2393 2.00000
4 -24.0164 2.00000
5 -23.9874 2.00000
6 -23.6987 2.00000
7 -23.5202 2.00000
8 -16.0877 2.00000
9 -15.8814 2.00000
10 -13.5153 2.00000
11 -12.9323 2.00000
12 -12.1771 2.00000
13 -11.6922 2.00000
14 -11.4671 2.00000
15 -11.1318 2.00000
16 -10.7352 2.00000
17 -10.1472 2.00000
18 -9.9657 2.00000
19 -9.8736 2.00000
20 -9.8013 2.00000
21 -8.7973 2.00000
22 -8.3290 2.00000
23 -8.1703 2.00000
24 -7.9125 2.00000
25 -7.6773 2.00000
26 -7.6056 2.00000
27 -7.2706 2.00000
28 -7.0217 2.00000
29 -6.8670 2.00000
30 -6.7102 2.00000
31 -6.5500 2.00000
32 -6.4383 2.00000
33 -6.0534 2.00000
34 -5.9750 2.00000
35 -3.0764 1.04948
36 -0.0011 -0.00000
37 0.4001 -0.00000
38 0.6882 -0.00000
39 0.7459 -0.00000
40 1.3499 -0.00000
41 1.4929 -0.00000
42 1.7533 -0.00000
43 1.9739 -0.00000
44 2.1477 -0.00000
45 2.1774 -0.00000
46 2.2541 0.00000
47 2.4754 0.00000
48 2.6391 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1416 2.00000
2 -24.7679 2.00000
3 -24.2393 2.00000
4 -24.0165 2.00000
5 -23.9874 2.00000
6 -23.6986 2.00000
7 -23.5204 2.00000
8 -16.0877 2.00000
9 -15.8815 2.00000
10 -13.5154 2.00000
11 -12.9321 2.00000
12 -12.1771 2.00000
13 -11.6922 2.00000
14 -11.4671 2.00000
15 -11.1316 2.00000
16 -10.7347 2.00000
17 -10.1478 2.00000
18 -9.9751 2.00000
19 -9.8660 2.00000
20 -9.7998 2.00000
21 -8.7953 2.00000
22 -8.3347 2.00000
23 -8.1703 2.00000
24 -7.9112 2.00000
25 -7.6770 2.00000
26 -7.6034 2.00000
27 -7.2724 2.00000
28 -7.0207 2.00000
29 -6.8637 2.00000
30 -6.7102 2.00000
31 -6.5510 2.00000
32 -6.4386 2.00000
33 -6.0505 2.00000
34 -5.9796 2.00000
35 -3.0640 0.94529
36 -0.1101 -0.00000
37 0.4123 -0.00000
38 0.7125 -0.00000
39 0.9000 -0.00000
40 1.2415 -0.00000
41 1.5350 -0.00000
42 1.7908 -0.00000
43 1.8830 -0.00000
44 2.0302 -0.00000
45 2.1944 -0.00000
46 2.3483 0.00000
47 2.3650 0.00000
48 2.6785 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1412 2.00000
2 -24.7676 2.00000
3 -24.2389 2.00000
4 -24.0162 2.00000
5 -23.9870 2.00000
6 -23.6981 2.00000
7 -23.5198 2.00000
8 -16.0876 2.00000
9 -15.8812 2.00000
10 -13.5147 2.00000
11 -12.9322 2.00000
12 -12.1766 2.00000
13 -11.6915 2.00000
14 -11.4669 2.00000
15 -11.1314 2.00000
16 -10.7340 2.00000
17 -10.1476 2.00000
18 -9.9744 2.00000
19 -9.8656 2.00000
20 -9.7991 2.00000
21 -8.7963 2.00000
22 -8.3286 2.00000
23 -8.1704 2.00000
24 -7.9108 2.00000
25 -7.6766 2.00000
26 -7.6067 2.00000
27 -7.2693 2.00000
28 -7.0211 2.00000
29 -6.8630 2.00000
30 -6.7088 2.00000
31 -6.5517 2.00000
32 -6.4382 2.00000
33 -6.0486 2.00000
34 -5.9805 2.00000
35 -3.0641 0.94576
36 0.0579 -0.00000
37 0.5054 -0.00000
38 0.6902 -0.00000
39 0.8345 -0.00000
40 1.0413 -0.00000
41 1.1503 -0.00000
42 1.3556 -0.00000
43 1.6243 -0.00000
44 2.3198 0.00000
45 2.4586 0.00000
46 2.6382 0.00000
47 2.7956 0.00000
48 2.9302 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
13.689 -16.774 -0.039 0.004 0.056 0.049 -0.005 -0.071
-16.774 20.583 0.050 -0.005 -0.072 -0.063 0.006 0.091
-0.039 0.050 -10.337 -0.046 -0.044 12.779 0.062 0.059
0.004 -0.005 -0.046 -10.262 -0.032 0.062 12.679 0.043
0.056 -0.072 -0.044 -0.032 -10.310 0.059 0.043 12.744
0.049 -0.063 12.779 0.062 0.059 -15.720 -0.083 -0.080
-0.005 0.006 0.062 12.679 0.043 -0.083 -15.585 -0.058
-0.071 0.091 0.059 0.043 12.744 -0.080 -0.058 -15.673
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.132 -0.012 -0.199 0.054 -0.004 -0.081
0.567 0.141 0.127 -0.011 -0.184 0.025 -0.002 -0.038
0.132 0.127 2.406 0.079 0.085 0.376 0.062 0.061
-0.012 -0.011 0.079 2.273 0.068 0.062 0.274 0.046
-0.199 -0.184 0.085 0.068 2.348 0.061 0.046 0.337
0.054 0.025 0.376 0.062 0.061 0.066 0.017 0.017
-0.004 -0.002 0.062 0.274 0.046 0.017 0.037 0.012
-0.081 -0.038 0.061 0.046 0.337 0.017 0.012 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130965
Edisp (eV): -0.46464
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 984.56877 976.70546 -137.31077 533.73655 319.84664 476.13818
Hartree 1972.53437 1984.81434 1075.00807 418.56765 234.70409 395.09424
E(xc) -301.83188 -302.08341 -302.73439 0.13569 0.32393 0.07264
Local -3768.96218 -3790.37289 -1790.82423 -944.24182 -541.89744 -873.20714
n-local -144.50054 -145.73579 -147.82633 1.65938 1.00579 1.70418
augment 36.53276 37.82195 39.42505 -0.49716 -0.82659 0.02826
Kinetic 1200.12204 1216.86342 1241.75320 -8.84453 -12.99875 0.29398
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.18236 -0.09637 -0.04967 -0.07737 -0.01363 -0.11236
-------------------------------------------------------------------------------------
Total -4.68870 -5.05298 -5.52873 0.43840 0.14403 0.01198
in kB -7.51212 -8.09577 -8.85801 0.70239 0.23077 0.01919
external pressure = -8.16 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.197E+03 0.162E+03 -.249E+02 0.220E+03 -.178E+03 0.264E+02 -.230E+02 0.162E+02 -.144E+01 0.808E-03 -.435E-04 -.559E-05
0.116E+03 -.280E+03 0.566E+02 -.118E+03 0.316E+03 -.450E+02 0.174E+01 -.361E+02 -.117E+02 0.576E-05 -.683E-03 0.112E-03
-.151E+02 -.171E+02 -.314E+03 0.476E+02 0.106E+02 0.335E+03 -.324E+02 0.653E+01 -.210E+02 0.532E-03 0.497E-03 -.499E-03
-.232E+03 0.516E+02 0.636E+02 0.254E+03 -.741E+02 -.787E+02 -.214E+02 0.226E+02 0.151E+02 0.793E-03 -.105E-02 0.218E-03
0.218E+03 0.633E+02 -.204E+03 -.232E+03 -.291E+02 0.217E+03 0.137E+02 -.342E+02 -.128E+02 -.179E-03 -.145E-03 -.883E-03
-.442E+01 -.876E+02 0.196E+03 0.275E+02 0.110E+03 -.203E+03 -.230E+02 -.221E+02 0.671E+01 -.235E-03 0.921E-03 0.521E-03
-.986E+01 0.276E+03 0.905E+02 -.184E+02 -.299E+03 -.812E+02 0.283E+02 0.227E+02 -.935E+01 -.989E-03 -.537E-03 0.596E-03
0.463E+01 0.834E+02 0.109E+02 -.571E+01 -.840E+02 -.110E+02 0.107E+01 0.502E+00 -.177E+00 0.778E-03 -.311E-04 -.456E-03
-.341E+02 -.154E+02 -.361E+02 0.318E+02 0.174E+02 0.361E+02 0.225E+01 -.232E+01 0.169E+00 0.920E-03 -.113E-02 0.297E-03
-.112E+03 -.183E+03 -.480E+02 0.113E+03 0.189E+03 0.502E+02 -.173E+01 -.682E+01 -.225E+01 0.334E-03 -.379E-03 0.143E-03
0.176E+03 -.726E+01 0.147E+03 -.183E+03 0.685E+01 -.150E+03 0.661E+01 0.443E+00 0.293E+01 0.214E-03 0.336E-03 0.523E-03
0.133E+02 -.681E+02 0.246E+02 -.168E+02 0.718E+02 -.272E+02 0.348E+01 -.359E+01 0.273E+01 0.761E-04 0.401E-04 0.262E-04
-.691E+02 -.353E+02 0.105E+02 0.747E+02 0.365E+02 -.121E+02 -.547E+01 -.123E+01 0.153E+01 0.201E-03 0.134E-04 0.332E-05
-.174E+02 -.331E+02 -.725E+02 0.168E+02 0.336E+02 0.782E+02 0.492E+00 -.435E+00 -.567E+01 0.749E-04 -.129E-04 0.111E-03
0.258E+02 0.498E+02 0.599E+02 -.260E+02 -.544E+02 -.632E+02 0.160E+00 0.454E+01 0.334E+01 -.377E-04 0.637E-04 0.124E-03
0.723E+02 -.701E+00 -.159E+02 -.765E+02 0.490E+00 0.197E+02 0.421E+01 0.151E+00 -.385E+01 -.500E-04 0.887E-04 0.472E-04
0.291E+02 -.520E+02 0.551E+02 -.299E+02 0.565E+02 -.584E+02 0.760E+00 -.459E+01 0.327E+01 -.802E-04 0.127E-03 0.511E-04
0.527E+02 -.136E+02 0.721E+02 -.568E+02 0.103E+02 -.779E+02 0.415E+01 0.327E+01 0.585E+01 -.503E-03 -.472E-03 -.595E-03
-.371E+02 0.145E+02 0.464E+01 0.370E+02 -.146E+02 -.466E+01 0.365E-01 0.322E-01 0.182E-02 -.135E-04 0.555E-04 0.154E-04
0.497E+02 0.970E+02 -.464E+02 -.522E+02 -.105E+03 0.487E+02 0.247E+01 0.769E+01 -.219E+01 -.156E-03 -.438E-03 -.311E-04
-.826E+02 0.471E+02 0.611E+02 0.895E+02 -.490E+02 -.653E+02 -.688E+01 0.199E+01 0.423E+01 -.433E-03 0.887E-04 0.380E-03
0.897E+02 -.264E+02 -.639E+02 -.975E+02 0.281E+02 0.666E+02 0.775E+01 -.172E+01 -.265E+01 -.625E-04 0.101E-03 -.217E-04
-----------------------------------------------------------------------------------------------
0.367E+02 0.264E+02 0.273E+02 -.114E-12 -.817E-13 0.000E+00 -.367E+02 -.265E+02 -.273E+02 0.200E-02 -.260E-02 0.676E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65327 4.33780 5.12751 0.069689 0.214460 0.078304
4.82644 6.89698 4.91830 -0.153718 0.032998 -0.096405
5.60466 5.96694 7.31999 0.106176 0.043392 -0.123341
7.43101 6.31302 5.45376 0.004146 0.099170 -0.011028
3.09096 3.53076 5.64855 -0.042560 0.007402 0.038589
3.78487 4.75085 3.38630 0.073229 0.037478 0.044925
4.54832 2.14923 3.97273 0.061235 -0.052571 -0.074670
4.28534 3.66610 4.53514 -0.023385 -0.050681 -0.195391
5.85078 5.87710 5.69315 -0.092036 -0.351430 0.167613
7.70783 7.67210 5.87177 0.089634 -0.022886 -0.049996
2.50681 4.64677 2.73650 -0.013113 0.038841 -0.006010
7.02779 8.36072 5.34925 -0.073213 0.099728 0.080930
8.73587 7.90105 5.58262 0.235326 -0.036528 -0.069152
7.60760 7.75781 6.96328 -0.063020 0.083141 0.028541
2.48134 3.75481 2.09117 -0.063153 -0.055980 0.026478
1.69742 4.61091 3.48311 -0.053441 -0.066290 -0.010747
2.37152 5.53816 2.10760 0.047201 0.022775 0.006046
4.32050 6.46451 4.19178 0.106678 0.005139 0.058306
9.10918 5.59819 5.21394 -0.088242 -0.079220 -0.011857
2.82479 2.62988 5.88705 -0.006250 -0.021694 0.068610
5.35944 1.94529 3.48066 -0.031407 0.065052 0.030362
4.69870 6.16544 7.59985 -0.089777 -0.012296 0.019892
-----------------------------------------------------------------------------------
total drift: -0.008063 -0.029447 0.000172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5210600001 eV
energy without entropy= -122.4647971408 energy(sigma->0) = -122.50230571
d Force = 0.5747073E-02[ 0.475E-03, 0.110E-01] d Energy = 0.5713797E-02 0.333E-04
d Force =-0.1580262E+01[-0.147E+01,-0.169E+01] d Ewald =-0.1580341E+01 0.794E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3459506E-02 (-0.1777683E+00)
number of electron 68.9999924 magnetization
augmentation part 4.6290828 magnetization
free energy = -0.122059872987E+03 energy without entropy= -0.122003608556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.3463333E-02 (-0.3965133E-02)
number of electron 68.9999924 magnetization
augmentation part 4.6294422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9369
0.9369
free energy = -0.122063336320E+03 energy without entropy= -0.122007072346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.2036530E-03 (-0.8054247E-04)
number of electron 68.9999924 magnetization
augmentation part 4.6293472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
1.0405 1.8528
free energy = -0.122063132667E+03 energy without entropy= -0.122006868856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1956473E-04 (-0.5664718E-04)
number of electron 68.9999924 magnetization
augmentation part 4.6294258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
2.1201 0.9222 0.9222
free energy = -0.122063113102E+03 energy without entropy= -0.122006849283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1068313E-04 (-0.1212528E-04)
number of electron 68.9999924 magnetization
augmentation part 4.6294363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
2.3620 0.8715 1.0501 1.0501
free energy = -0.122063123785E+03 energy without entropy= -0.122006859970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.5330462E-06 (-0.3362085E-05)
number of electron 68.9999924 magnetization
augmentation part 4.6294363 magnetization
free energy = -0.122063124318E+03 energy without entropy= -0.122006860507E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7825 2 -79.3784 3 -79.5816 4 -79.9396 5 -79.7905
6 -79.8580 7 -79.9406 8 -93.6889 9 -93.5295 10 -58.6108
11 -58.7582 12 -40.9560 13 -40.9378 14 -40.8798 15 -41.0369
16 -40.8981 17 -41.0955 18 -43.3298 19 -39.2495 20 -44.0968
21 -44.2521 22 -43.8873
E-fermi : -3.0619 XC(G=0): -2.7199 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1464 2.00000
2 -24.7737 2.00000
3 -24.2407 2.00000
4 -24.0284 2.00000
5 -23.9939 2.00000
6 -23.7064 2.00000
7 -23.5201 2.00000
8 -16.0929 2.00000
9 -15.8608 2.00000
10 -13.5232 2.00000
11 -12.9271 2.00000
12 -12.1830 2.00000
13 -11.6860 2.00000
14 -11.4750 2.00000
15 -11.1303 2.00000
16 -10.7328 2.00000
17 -10.1453 2.00000
18 -9.9604 2.00000
19 -9.8710 2.00000
20 -9.8006 2.00000
21 -8.8012 2.00000
22 -8.3399 2.00000
23 -8.1842 2.00000
24 -7.9198 2.00000
25 -7.6856 2.00000
26 -7.6041 2.00000
27 -7.2502 2.00000
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30 -6.7090 2.00000
31 -6.5534 2.00000
32 -6.4365 2.00000
33 -6.0543 2.00000
34 -5.9592 2.00000
35 -3.0679 1.05031
36 -0.3279 -0.00000
37 0.7140 -0.00000
38 0.9720 -0.00000
39 0.9846 -0.00000
40 1.2268 -0.00000
41 1.3653 -0.00000
42 1.8128 -0.00000
43 2.0299 -0.00000
44 2.1515 -0.00000
45 2.3100 0.00000
46 2.3952 0.00000
47 2.4590 0.00000
48 2.4639 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1468 2.00000
2 -24.7741 2.00000
3 -24.2413 2.00000
4 -24.0289 2.00000
5 -23.9944 2.00000
6 -23.7070 2.00000
7 -23.5207 2.00000
8 -16.0932 2.00000
9 -15.8610 2.00000
10 -13.5234 2.00000
11 -12.9277 2.00000
12 -12.1839 2.00000
13 -11.6865 2.00000
14 -11.4759 2.00000
15 -11.1309 2.00000
16 -10.7327 2.00000
17 -10.1463 2.00000
18 -9.9708 2.00000
19 -9.8635 2.00000
20 -9.7995 2.00000
21 -8.8012 2.00000
22 -8.3408 2.00000
23 -8.1856 2.00000
24 -7.9195 2.00000
25 -7.6864 2.00000
26 -7.6066 2.00000
27 -7.2508 2.00000
28 -7.0194 2.00000
29 -6.8708 2.00000
30 -6.7096 2.00000
31 -6.5571 2.00000
32 -6.4378 2.00000
33 -6.0523 2.00000
34 -5.9657 2.00000
35 -3.0560 0.94998
36 -0.2725 -0.00000
37 0.4557 -0.00000
38 0.8745 -0.00000
39 1.1386 -0.00000
40 1.2923 -0.00000
41 1.5570 -0.00000
42 1.7144 -0.00000
43 1.8617 -0.00000
44 2.0312 -0.00000
45 2.0746 -0.00000
46 2.3571 0.00000
47 2.4047 0.00000
48 2.6044 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1470 2.00000
2 -24.7741 2.00000
3 -24.2413 2.00000
4 -24.0288 2.00000
5 -23.9943 2.00000
6 -23.7070 2.00000
7 -23.5207 2.00000
8 -16.0933 2.00000
9 -15.8610 2.00000
10 -13.5233 2.00000
11 -12.9281 2.00000
12 -12.1837 2.00000
13 -11.6865 2.00000
14 -11.4759 2.00000
15 -11.1310 2.00000
16 -10.7332 2.00000
17 -10.1458 2.00000
18 -9.9607 2.00000
19 -9.8718 2.00000
20 -9.8010 2.00000
21 -8.8032 2.00000
22 -8.3354 2.00000
23 -8.1856 2.00000
24 -7.9207 2.00000
25 -7.6869 2.00000
26 -7.6087 2.00000
27 -7.2488 2.00000
28 -7.0203 2.00000
29 -6.8743 2.00000
30 -6.7092 2.00000
31 -6.5558 2.00000
32 -6.4381 2.00000
33 -6.0545 2.00000
34 -5.9617 2.00000
35 -3.0688 1.05859
36 -0.1336 -0.00000
37 0.2369 -0.00000
38 1.0058 -0.00000
39 1.1653 -0.00000
40 1.3550 -0.00000
41 1.5145 -0.00000
42 1.7545 -0.00000
43 1.7909 -0.00000
44 1.8868 -0.00000
45 2.0486 -0.00000
46 2.3384 0.00000
47 2.4643 0.00000
48 2.6942 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1470 2.00000
2 -24.7741 2.00000
3 -24.2412 2.00000
4 -24.0288 2.00000
5 -23.9944 2.00000
6 -23.7070 2.00000
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8 -16.0932 2.00000
9 -15.8610 2.00000
10 -13.5236 2.00000
11 -12.9276 2.00000
12 -12.1837 2.00000
13 -11.6866 2.00000
14 -11.4758 2.00000
15 -11.1308 2.00000
16 -10.7333 2.00000
17 -10.1458 2.00000
18 -9.9607 2.00000
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20 -9.8012 2.00000
21 -8.8017 2.00000
22 -8.3403 2.00000
23 -8.1850 2.00000
24 -7.9206 2.00000
25 -7.6871 2.00000
26 -7.6050 2.00000
27 -7.2507 2.00000
28 -7.0190 2.00000
29 -6.8747 2.00000
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31 -6.5545 2.00000
32 -6.4377 2.00000
33 -6.0553 2.00000
34 -5.9598 2.00000
35 -3.0673 1.04595
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44 2.0574 -0.00000
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46 2.4018 0.00000
47 2.5363 0.00000
48 2.6386 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1469 2.00000
2 -24.7740 2.00000
3 -24.2412 2.00000
4 -24.0289 2.00000
5 -23.9945 2.00000
6 -23.7070 2.00000
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8 -16.0932 2.00000
9 -15.8609 2.00000
10 -13.5230 2.00000
11 -12.9282 2.00000
12 -12.1838 2.00000
13 -11.6863 2.00000
14 -11.4761 2.00000
15 -11.1308 2.00000
16 -10.7324 2.00000
17 -10.1463 2.00000
18 -9.9704 2.00000
19 -9.8636 2.00000
20 -9.7993 2.00000
21 -8.8026 2.00000
22 -8.3357 2.00000
23 -8.1861 2.00000
24 -7.9196 2.00000
25 -7.6868 2.00000
26 -7.6104 2.00000
27 -7.2486 2.00000
28 -7.0202 2.00000
29 -6.8707 2.00000
30 -6.7086 2.00000
31 -6.5585 2.00000
32 -6.4382 2.00000
33 -6.0517 2.00000
34 -5.9670 2.00000
35 -3.0565 0.95438
36 -0.0766 -0.00000
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38 0.5924 -0.00000
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40 1.3600 -0.00000
41 1.4785 -0.00000
42 1.7725 -0.00000
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45 2.1634 -0.00000
46 2.3543 0.00000
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48 2.7246 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1469 2.00000
2 -24.7740 2.00000
3 -24.2412 2.00000
4 -24.0289 2.00000
5 -23.9944 2.00000
6 -23.7070 2.00000
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9 -15.8610 2.00000
10 -13.5232 2.00000
11 -12.9280 2.00000
12 -12.1837 2.00000
13 -11.6864 2.00000
14 -11.4762 2.00000
15 -11.1309 2.00000
16 -10.7330 2.00000
17 -10.1459 2.00000
18 -9.9608 2.00000
19 -9.8716 2.00000
20 -9.8008 2.00000
21 -8.8031 2.00000
22 -8.3354 2.00000
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24 -7.9206 2.00000
25 -7.6873 2.00000
26 -7.6088 2.00000
27 -7.2487 2.00000
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29 -6.8742 2.00000
30 -6.7095 2.00000
31 -6.5561 2.00000
32 -6.4381 2.00000
33 -6.0543 2.00000
34 -5.9616 2.00000
35 -3.0678 1.04942
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48 2.6376 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1468 2.00000
2 -24.7741 2.00000
3 -24.2412 2.00000
4 -24.0290 2.00000
5 -23.9944 2.00000
6 -23.7070 2.00000
7 -23.5207 2.00000
8 -16.0933 2.00000
9 -15.8610 2.00000
10 -13.5232 2.00000
11 -12.9278 2.00000
12 -12.1838 2.00000
13 -11.6864 2.00000
14 -11.4762 2.00000
15 -11.1307 2.00000
16 -10.7326 2.00000
17 -10.1464 2.00000
18 -9.9708 2.00000
19 -9.8637 2.00000
20 -9.7992 2.00000
21 -8.8012 2.00000
22 -8.3409 2.00000
23 -8.1856 2.00000
24 -7.9194 2.00000
25 -7.6870 2.00000
26 -7.6066 2.00000
27 -7.2507 2.00000
28 -7.0191 2.00000
29 -6.8704 2.00000
30 -6.7095 2.00000
31 -6.5574 2.00000
32 -6.4379 2.00000
33 -6.0520 2.00000
34 -5.9657 2.00000
35 -3.0555 0.94529
36 -0.1130 -0.00000
37 0.4032 -0.00000
38 0.7122 -0.00000
39 0.9002 -0.00000
40 1.2353 -0.00000
41 1.5338 -0.00000
42 1.7985 -0.00000
43 1.8810 -0.00000
44 2.0442 -0.00000
45 2.1946 -0.00000
46 2.3362 0.00000
47 2.3607 0.00000
48 2.6745 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1464 2.00000
2 -24.7737 2.00000
3 -24.2408 2.00000
4 -24.0286 2.00000
5 -23.9940 2.00000
6 -23.7065 2.00000
7 -23.5202 2.00000
8 -16.0931 2.00000
9 -15.8608 2.00000
10 -13.5226 2.00000
11 -12.9279 2.00000
12 -12.1832 2.00000
13 -11.6857 2.00000
14 -11.4759 2.00000
15 -11.1305 2.00000
16 -10.7318 2.00000
17 -10.1462 2.00000
18 -9.9701 2.00000
19 -9.8634 2.00000
20 -9.7985 2.00000
21 -8.8022 2.00000
22 -8.3350 2.00000
23 -8.1855 2.00000
24 -7.9189 2.00000
25 -7.6866 2.00000
26 -7.6098 2.00000
27 -7.2477 2.00000
28 -7.0195 2.00000
29 -6.8698 2.00000
30 -6.7081 2.00000
31 -6.5580 2.00000
32 -6.4376 2.00000
33 -6.0506 2.00000
34 -5.9661 2.00000
35 -3.0555 0.94607
36 0.0531 -0.00000
37 0.4983 -0.00000
38 0.6907 -0.00000
39 0.8367 -0.00000
40 1.0398 -0.00000
41 1.1391 -0.00000
42 1.3636 -0.00000
43 1.6226 -0.00000
44 2.3170 0.00000
45 2.4563 0.00000
46 2.6502 0.00000
47 2.7852 0.00000
48 2.9326 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
13.690 -16.775 -0.040 0.003 0.056 0.050 -0.004 -0.070
-16.775 20.585 0.050 -0.004 -0.071 -0.063 0.005 0.090
-0.040 0.050 -10.338 -0.047 -0.045 12.781 0.062 0.060
0.003 -0.004 -0.047 -10.262 -0.032 0.062 12.680 0.043
0.056 -0.071 -0.045 -0.032 -10.310 0.060 0.043 12.744
0.050 -0.063 12.781 0.062 0.060 -15.723 -0.084 -0.080
-0.004 0.005 0.062 12.680 0.043 -0.084 -15.587 -0.058
-0.070 0.090 0.060 0.043 12.744 -0.080 -0.058 -15.672
total augmentation occupancy for first ion, spin component: 1
3.003 0.568 0.136 -0.009 -0.196 0.055 -0.004 -0.080
0.568 0.141 0.128 -0.009 -0.183 0.026 -0.001 -0.038
0.136 0.128 2.412 0.081 0.085 0.378 0.062 0.062
-0.009 -0.009 0.081 2.275 0.067 0.062 0.275 0.046
-0.196 -0.183 0.085 0.067 2.347 0.062 0.046 0.337
0.055 0.026 0.378 0.062 0.062 0.066 0.017 0.017
-0.004 -0.001 0.062 0.275 0.046 0.017 0.038 0.012
-0.080 -0.038 0.062 0.046 0.337 0.017 0.012 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130964
Edisp (eV): -0.46440
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 980.15003 976.86457 -133.12883 533.19811 320.95209 474.30502
Hartree 1971.06787 1984.57105 1076.52637 417.90573 235.37710 393.92265
E(xc) -301.82189 -302.08728 -302.72917 0.13668 0.31772 0.07381
Local -3763.46228 -3790.39128 -1796.06456 -942.85589 -543.72232 -870.17587
n-local -144.67834 -145.65408 -147.69527 1.61160 1.05500 1.63201
augment 36.55158 37.83831 39.40082 -0.50251 -0.82343 0.03189
Kinetic 1200.15758 1217.15622 1241.30988 -8.94777 -12.83209 0.34858
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.18386 -0.10025 -0.04930 -0.07792 -0.01424 -0.11125
-------------------------------------------------------------------------------------
Total -5.18899 -4.77242 -5.39973 0.46803 0.30982 0.02685
in kB -8.31368 -7.64626 -8.65133 0.74986 0.49639 0.04303
external pressure = -8.20 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.196E+03 0.163E+03 -.245E+02 0.219E+03 -.179E+03 0.258E+02 -.229E+02 0.162E+02 -.131E+01 -.645E-03 0.185E-01 0.133E-01
0.117E+03 -.280E+03 0.554E+02 -.119E+03 0.316E+03 -.432E+02 0.183E+01 -.361E+02 -.121E+02 -.221E-01 -.738E-02 0.310E-02
-.155E+02 -.177E+02 -.315E+03 0.478E+02 0.116E+02 0.337E+03 -.324E+02 0.619E+01 -.214E+02 -.568E-02 -.108E-01 -.228E-02
-.231E+03 0.513E+02 0.647E+02 0.252E+03 -.740E+02 -.801E+02 -.210E+02 0.227E+02 0.154E+02 0.205E-03 0.550E-02 -.597E-02
0.218E+03 0.637E+02 -.203E+03 -.232E+03 -.296E+02 0.216E+03 0.138E+02 -.342E+02 -.127E+02 0.191E-03 0.299E-02 0.825E-02
-.425E+01 -.869E+02 0.197E+03 0.272E+02 0.109E+03 -.204E+03 -.230E+02 -.221E+02 0.681E+01 0.619E-02 -.119E-01 0.122E-02
-.106E+02 0.276E+03 0.901E+02 -.175E+02 -.299E+03 -.807E+02 0.282E+02 0.229E+02 -.941E+01 0.143E-01 0.332E-02 -.570E-02
0.455E+01 0.840E+02 0.103E+02 -.571E+01 -.845E+02 -.104E+02 0.121E+01 0.494E+00 0.418E-01 -.120E-03 -.659E-03 -.640E-03
-.344E+02 -.169E+02 -.362E+02 0.320E+02 0.187E+02 0.363E+02 0.236E+01 -.187E+01 -.811E-02 -.164E-02 -.901E-02 0.194E-03
-.112E+03 -.183E+03 -.483E+02 0.114E+03 0.190E+03 0.505E+02 -.172E+01 -.678E+01 -.226E+01 0.301E-02 -.657E-02 -.249E-02
0.176E+03 -.744E+01 0.147E+03 -.182E+03 0.701E+01 -.150E+03 0.661E+01 0.358E+00 0.294E+01 -.744E-03 -.124E-02 -.228E-02
0.131E+02 -.682E+02 0.246E+02 -.166E+02 0.718E+02 -.272E+02 0.345E+01 -.360E+01 0.271E+01 0.126E-03 -.708E-04 -.687E-03
-.690E+02 -.352E+02 0.105E+02 0.746E+02 0.364E+02 -.120E+02 -.544E+01 -.122E+01 0.152E+01 0.859E-03 -.765E-03 -.336E-03
-.175E+02 -.330E+02 -.725E+02 0.170E+02 0.335E+02 0.781E+02 0.481E+00 -.429E+00 -.566E+01 0.533E-03 -.802E-03 0.663E-03
0.260E+02 0.497E+02 0.596E+02 -.262E+02 -.542E+02 -.629E+02 0.186E+00 0.451E+01 0.331E+01 0.116E-03 -.476E-03 -.633E-03
0.721E+02 -.717E+00 -.160E+02 -.763E+02 0.515E+00 0.197E+02 0.419E+01 0.152E+00 -.384E+01 0.461E-04 -.351E-03 -.367E-04
0.291E+02 -.520E+02 0.551E+02 -.298E+02 0.566E+02 -.584E+02 0.762E+00 -.460E+01 0.328E+01 -.161E-03 -.351E-03 -.599E-03
0.526E+02 -.134E+02 0.729E+02 -.567E+02 0.100E+02 -.789E+02 0.416E+01 0.331E+01 0.597E+01 -.136E-02 -.143E-02 -.422E-03
-.370E+02 0.149E+02 0.467E+01 0.369E+02 -.150E+02 -.468E+01 0.364E-01 0.309E-01 0.215E-02 0.572E-03 -.107E-03 0.859E-04
0.494E+02 0.969E+02 -.466E+02 -.518E+02 -.105E+03 0.488E+02 0.243E+01 0.765E+01 -.221E+01 0.870E-06 0.352E-04 0.433E-03
-.828E+02 0.467E+02 0.615E+02 0.898E+02 -.486E+02 -.658E+02 -.692E+01 0.196E+01 0.427E+01 -.184E-02 0.100E-02 0.680E-03
0.897E+02 -.256E+02 -.635E+02 -.974E+02 0.272E+02 0.661E+02 0.770E+01 -.163E+01 -.257E+01 -.101E-02 -.135E-02 0.299E-03
-----------------------------------------------------------------------------------------------
0.360E+02 0.260E+02 0.272E+02 -.142E-13 0.156E-12 -.711E-13 -.360E+02 -.260E+02 -.272E+02 -.908E-02 -.219E-01 0.609E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65261 4.34485 5.13080 -0.012363 0.010624 -0.008238
4.81922 6.89909 4.92212 -0.017136 0.040143 0.061521
5.60416 5.96731 7.32068 -0.044242 0.084984 0.003025
7.42864 6.31823 5.45076 -0.081416 -0.024681 -0.021955
3.09166 3.53182 5.65082 -0.031348 -0.064398 0.025143
3.78727 4.74661 3.38600 -0.008169 0.080160 -0.037167
4.55582 2.15105 3.97270 -0.000507 -0.049599 -0.024318
4.28578 3.66580 4.53527 0.031770 -0.020670 -0.116347
5.84762 5.87701 5.69701 -0.037182 -0.136076 0.038144
7.70968 7.67118 5.87003 0.139860 0.088670 -0.038348
2.50702 4.64714 2.73552 -0.016771 -0.068155 0.039172
7.03240 8.36466 5.34814 -0.061325 0.085782 0.102176
8.73960 7.89960 5.58041 0.188286 -0.048723 -0.051802
7.61107 7.75621 6.96255 -0.062044 0.092427 0.008527
2.47671 3.75323 2.08896 -0.047165 0.003676 0.070911
1.69752 4.61127 3.48445 -0.015224 -0.055953 -0.045402
2.37255 5.53752 2.10711 0.054752 0.055694 -0.004678
4.32098 6.46963 4.19325 0.035071 -0.053014 -0.040426
9.09906 5.58176 5.21088 -0.092836 -0.070800 -0.008902
2.82773 2.62967 5.89257 0.010273 0.039382 0.052125
5.36531 1.95214 3.47871 0.027748 0.046966 -0.005033
4.69204 6.15867 7.59527 0.039966 -0.036439 0.001871
-----------------------------------------------------------------------------------
total drift: -0.001078 -0.032468 -0.003190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5275286815 eV
energy without entropy= -122.4712648703 energy(sigma->0) = -122.50877408
d Force = 0.6441232E-02[ 0.372E-02, 0.917E-02] d Energy = 0.6468681E-02-0.274E-04
d Force = 0.7770497E-01[ 0.980E-01, 0.574E-01] d Ewald = 0.7773309E-01-0.281E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006469 1 .order -0.006441 -0.009166 -0.003717
(g-gl).g = 0.204E-01 g.g = 0.256E-01 gl.gl = 0.218E-01
g(Force) = 0.256E-01 g(Stress)= 0.000E+00 ortho = 0.705E-03
gamma = 0.93420
trial = 0.34967
opt step = 0.58821 (harmonic = 0.58821) maximal distance =0.01261120
next E = -122.528769 (d E = -0.00771)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.5717839E-04 (-0.8287482E-01)
number of electron 68.9999926 magnetization
augmentation part 4.6294521 magnetization
free energy = -0.122063066607E+03 energy without entropy= -0.122006801645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1623765E-02 (-0.1860875E-02)
number of electron 68.9999926 magnetization
augmentation part 4.6296369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
0.9436
free energy = -0.122064690372E+03 energy without entropy= -0.122008425787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.9688238E-04 (-0.3752886E-04)
number of electron 68.9999926 magnetization
augmentation part 4.6296168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
1.0363 1.8753
free energy = -0.122064593489E+03 energy without entropy= -0.122008328997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.8884092E-05 (-0.2630369E-04)
number of electron 68.9999926 magnetization
augmentation part 4.6296888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
2.1314 0.9245 0.9245
free energy = -0.122064584605E+03 energy without entropy= -0.122008320118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.7478397E-05 (-0.5740988E-05)
number of electron 68.9999926 magnetization
augmentation part 4.6296888 magnetization
free energy = -0.122064592084E+03 energy without entropy= -0.122008327619E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7898 2 -79.3645 3 -79.5907 4 -79.9366 5 -79.7957
6 -79.8607 7 -79.9510 8 -93.6974 9 -93.5228 10 -58.6029
11 -58.7665 12 -40.9379 13 -40.9174 14 -40.8653 15 -41.0275
16 -40.8931 17 -41.1092 18 -43.3505 19 -39.2403 20 -44.0900
21 -44.2715 22 -43.8738
E-fermi : -3.0562 XC(G=0): -2.7190 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1510 2.00000
2 -24.7782 2.00000
3 -24.2436 2.00000
4 -24.0368 2.00000
5 -23.9990 2.00000
6 -23.7119 2.00000
7 -23.5197 2.00000
8 -16.0975 2.00000
9 -15.8458 2.00000
10 -13.5293 2.00000
11 -12.9237 2.00000
12 -12.1884 2.00000
13 -11.6806 2.00000
14 -11.4814 2.00000
15 -11.1302 2.00000
16 -10.7311 2.00000
17 -10.1451 2.00000
18 -9.9574 2.00000
19 -9.8691 2.00000
20 -9.7996 2.00000
21 -8.8058 2.00000
22 -8.3450 2.00000
23 -8.1953 2.00000
24 -7.9260 2.00000
25 -7.6923 2.00000
26 -7.6076 2.00000
27 -7.2351 2.00000
28 -7.0162 2.00000
29 -6.8788 2.00000
30 -6.7076 2.00000
31 -6.5580 2.00000
32 -6.4350 2.00000
33 -6.0563 2.00000
34 -5.9490 2.00000
35 -3.0621 1.05009
36 -0.3297 -0.00000
37 0.7107 -0.00000
38 0.9711 -0.00000
39 0.9829 -0.00000
40 1.2282 -0.00000
41 1.3649 -0.00000
42 1.8177 -0.00000
43 2.0262 -0.00000
44 2.1523 -0.00000
45 2.3153 0.00000
46 2.3950 0.00000
47 2.4557 0.00000
48 2.4645 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1514 2.00000
2 -24.7786 2.00000
3 -24.2442 2.00000
4 -24.0373 2.00000
5 -23.9996 2.00000
6 -23.7124 2.00000
7 -23.5203 2.00000
8 -16.0978 2.00000
9 -15.8460 2.00000
10 -13.5294 2.00000
11 -12.9243 2.00000
12 -12.1894 2.00000
13 -11.6812 2.00000
14 -11.4823 2.00000
15 -11.1307 2.00000
16 -10.7309 2.00000
17 -10.1460 2.00000
18 -9.9681 2.00000
19 -9.8614 2.00000
20 -9.7984 2.00000
21 -8.8058 2.00000
22 -8.3459 2.00000
23 -8.1967 2.00000
24 -7.9258 2.00000
25 -7.6931 2.00000
26 -7.6100 2.00000
27 -7.2360 2.00000
28 -7.0176 2.00000
29 -6.8759 2.00000
30 -6.7083 2.00000
31 -6.5618 2.00000
32 -6.4360 2.00000
33 -6.0549 2.00000
34 -5.9549 2.00000
35 -3.0503 0.94997
36 -0.2749 -0.00000
37 0.4564 -0.00000
38 0.8710 -0.00000
39 1.1351 -0.00000
40 1.2953 -0.00000
41 1.5563 -0.00000
42 1.7151 -0.00000
43 1.8622 -0.00000
44 2.0365 -0.00000
45 2.0756 -0.00000
46 2.3586 0.00000
47 2.4013 0.00000
48 2.6043 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1515 2.00000
2 -24.7786 2.00000
3 -24.2442 2.00000
4 -24.0373 2.00000
5 -23.9995 2.00000
6 -23.7124 2.00000
7 -23.5203 2.00000
8 -16.0979 2.00000
9 -15.8460 2.00000
10 -13.5293 2.00000
11 -12.9247 2.00000
12 -12.1892 2.00000
13 -11.6812 2.00000
14 -11.4823 2.00000
15 -11.1308 2.00000
16 -10.7314 2.00000
17 -10.1456 2.00000
18 -9.9576 2.00000
19 -9.8698 2.00000
20 -9.8000 2.00000
21 -8.8078 2.00000
22 -8.3407 2.00000
23 -8.1965 2.00000
24 -7.9268 2.00000
25 -7.6936 2.00000
26 -7.6121 2.00000
27 -7.2339 2.00000
28 -7.0183 2.00000
29 -6.8798 2.00000
30 -6.7077 2.00000
31 -6.5603 2.00000
32 -6.4366 2.00000
33 -6.0568 2.00000
34 -5.9512 2.00000
35 -3.0631 1.05865
36 -0.1364 -0.00000
37 0.2377 -0.00000
38 1.0025 -0.00000
39 1.1601 -0.00000
40 1.3531 -0.00000
41 1.5212 -0.00000
42 1.7579 -0.00000
43 1.7894 -0.00000
44 1.8871 -0.00000
45 2.0508 -0.00000
46 2.3361 0.00000
47 2.4663 0.00000
48 2.6963 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1516 2.00000
2 -24.7786 2.00000
3 -24.2441 2.00000
4 -24.0373 2.00000
5 -23.9995 2.00000
6 -23.7124 2.00000
7 -23.5202 2.00000
8 -16.0978 2.00000
9 -15.8460 2.00000
10 -13.5296 2.00000
11 -12.9241 2.00000
12 -12.1892 2.00000
13 -11.6812 2.00000
14 -11.4822 2.00000
15 -11.1307 2.00000
16 -10.7316 2.00000
17 -10.1456 2.00000
18 -9.9577 2.00000
19 -9.8697 2.00000
20 -9.8001 2.00000
21 -8.8063 2.00000
22 -8.3455 2.00000
23 -8.1960 2.00000
24 -7.9268 2.00000
25 -7.6938 2.00000
26 -7.6085 2.00000
27 -7.2357 2.00000
28 -7.0171 2.00000
29 -6.8801 2.00000
30 -6.7090 2.00000
31 -6.5591 2.00000
32 -6.4361 2.00000
33 -6.0573 2.00000
34 -5.9497 2.00000
35 -3.0616 1.04569
36 -0.1484 -0.00000
37 0.2598 -0.00000
38 1.0445 -0.00000
39 1.1460 -0.00000
40 1.2146 -0.00000
41 1.4385 -0.00000
42 1.7358 -0.00000
43 1.8604 -0.00000
44 2.0567 -0.00000
45 2.1041 -0.00000
46 2.4067 0.00000
47 2.5363 0.00000
48 2.6432 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1514 2.00000
2 -24.7785 2.00000
3 -24.2441 2.00000
4 -24.0374 2.00000
5 -23.9996 2.00000
6 -23.7124 2.00000
7 -23.5201 2.00000
8 -16.0978 2.00000
9 -15.8459 2.00000
10 -13.5290 2.00000
11 -12.9248 2.00000
12 -12.1892 2.00000
13 -11.6810 2.00000
14 -11.4825 2.00000
15 -11.1307 2.00000
16 -10.7307 2.00000
17 -10.1461 2.00000
18 -9.9677 2.00000
19 -9.8615 2.00000
20 -9.7981 2.00000
21 -8.8072 2.00000
22 -8.3410 2.00000
23 -8.1971 2.00000
24 -7.9258 2.00000
25 -7.6935 2.00000
26 -7.6137 2.00000
27 -7.2339 2.00000
28 -7.0184 2.00000
29 -6.8759 2.00000
30 -6.7072 2.00000
31 -6.5632 2.00000
32 -6.4364 2.00000
33 -6.0547 2.00000
34 -5.9559 2.00000
35 -3.0508 0.95463
36 -0.0806 -0.00000
37 0.3797 -0.00000
38 0.5935 -0.00000
39 0.9622 -0.00000
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45 2.1661 -0.00000
46 2.3560 0.00000
47 2.4569 0.00000
48 2.7254 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1514 2.00000
2 -24.7785 2.00000
3 -24.2441 2.00000
4 -24.0373 2.00000
5 -23.9996 2.00000
6 -23.7124 2.00000
7 -23.5202 2.00000
8 -16.0978 2.00000
9 -15.8459 2.00000
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12 -12.1891 2.00000
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18 -9.9577 2.00000
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22 -8.3407 2.00000
23 -8.1963 2.00000
24 -7.9268 2.00000
25 -7.6940 2.00000
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27 -7.2337 2.00000
28 -7.0180 2.00000
29 -6.8796 2.00000
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31 -6.5606 2.00000
32 -6.4365 2.00000
33 -6.0565 2.00000
34 -5.9512 2.00000
35 -3.0620 1.04939
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38 0.6787 -0.00000
39 0.7531 -0.00000
40 1.3510 -0.00000
41 1.4899 -0.00000
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45 2.1727 -0.00000
46 2.2681 0.00000
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48 2.6365 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1514 2.00000
2 -24.7786 2.00000
3 -24.2440 2.00000
4 -24.0374 2.00000
5 -23.9995 2.00000
6 -23.7124 2.00000
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16 -10.7308 2.00000
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22 -8.3460 2.00000
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26 -7.6100 2.00000
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31 -6.5621 2.00000
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43 1.8801 -0.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1510 2.00000
2 -24.7782 2.00000
3 -24.2437 2.00000
4 -24.0371 2.00000
5 -23.9991 2.00000
6 -23.7119 2.00000
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10 -13.5287 2.00000
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26 -7.6131 2.00000
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29 -6.8750 2.00000
30 -6.7067 2.00000
31 -6.5626 2.00000
32 -6.4358 2.00000
33 -6.0536 2.00000
34 -5.9550 2.00000
35 -3.0499 0.94629
36 0.0503 -0.00000
37 0.4943 -0.00000
38 0.6906 -0.00000
39 0.8377 -0.00000
40 1.0397 -0.00000
41 1.1364 -0.00000
42 1.3701 -0.00000
43 1.6228 -0.00000
44 2.3151 0.00000
45 2.4576 0.00000
46 2.6590 0.00000
47 2.7788 0.00000
48 2.9343 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
13.691 -16.776 -0.040 0.003 0.055 0.050 -0.004 -0.070
-16.776 20.587 0.051 -0.004 -0.071 -0.064 0.005 0.089
-0.040 0.051 -10.340 -0.047 -0.045 12.784 0.063 0.060
0.003 -0.004 -0.047 -10.264 -0.032 0.063 12.682 0.043
0.055 -0.071 -0.045 -0.032 -10.311 0.060 0.043 12.745
0.050 -0.064 12.784 0.063 0.060 -15.726 -0.084 -0.080
-0.004 0.005 0.063 12.682 0.043 -0.084 -15.589 -0.058
-0.070 0.089 0.060 0.043 12.745 -0.080 -0.058 -15.674
total augmentation occupancy for first ion, spin component: 1
3.007 0.570 0.137 -0.008 -0.194 0.056 -0.003 -0.079
0.570 0.142 0.128 -0.009 -0.182 0.026 -0.001 -0.038
0.137 0.128 2.415 0.082 0.085 0.379 0.063 0.062
-0.008 -0.009 0.082 2.276 0.067 0.063 0.275 0.045
-0.194 -0.182 0.085 0.067 2.347 0.062 0.045 0.336
0.056 0.026 0.379 0.063 0.062 0.067 0.017 0.017
-0.003 -0.001 0.063 0.275 0.045 0.017 0.038 0.012
-0.079 -0.038 0.062 0.045 0.336 0.017 0.012 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130964
Edisp (eV): -0.46424
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 977.11071 976.96210 -130.26332 532.82816 321.70726 473.05156
Hartree 1970.07100 1984.41225 1077.55292 417.45349 235.84302 393.11677
E(xc) -301.81432 -302.08914 -302.72487 0.13757 0.31347 0.07461
Local -3759.69059 -3790.39710 -1799.62660 -941.90870 -544.97778 -868.09750
n-local -144.79356 -145.59341 -147.60099 1.57727 1.08815 1.58162
augment 36.56572 37.85017 39.38515 -0.50619 -0.82135 0.03451
Kinetic 1200.19304 1217.35860 1241.01210 -9.02003 -12.71931 0.38606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.18483 -0.10288 -0.04903 -0.07829 -0.01466 -0.11048
-------------------------------------------------------------------------------------
Total -5.51251 -4.56908 -5.28431 0.48327 0.41880 0.03715
in kB -8.83202 -7.32048 -8.46640 0.77428 0.67099 0.05953
external pressure = -8.21 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.196E+03 0.163E+03 -.243E+02 0.219E+03 -.180E+03 0.254E+02 -.228E+02 0.162E+02 -.122E+01 -.491E-02 0.110E-01 0.106E-01
0.117E+03 -.280E+03 0.545E+02 -.119E+03 0.316E+03 -.420E+02 0.188E+01 -.360E+02 -.124E+02 -.136E-01 -.665E-02 -.104E-03
-.157E+02 -.182E+02 -.316E+03 0.480E+02 0.124E+02 0.338E+03 -.324E+02 0.595E+01 -.216E+02 -.406E-02 -.142E-01 0.605E-03
-.230E+03 0.510E+02 0.655E+02 0.251E+03 -.739E+02 -.811E+02 -.208E+02 0.228E+02 0.156E+02 -.111E-02 0.273E-02 -.707E-03
0.218E+03 0.640E+02 -.203E+03 -.232E+03 -.299E+02 0.216E+03 0.138E+02 -.342E+02 -.126E+02 -.123E-02 0.156E-02 0.742E-02
-.413E+01 -.864E+02 0.198E+03 0.270E+02 0.109E+03 -.205E+03 -.230E+02 -.220E+02 0.689E+01 0.215E-02 -.986E-02 -.149E-03
-.111E+02 0.276E+03 0.898E+02 -.170E+02 -.299E+03 -.803E+02 0.281E+02 0.231E+02 -.945E+01 0.707E-02 0.459E-02 -.632E-02
0.449E+01 0.843E+02 0.981E+01 -.572E+01 -.848E+02 -.101E+02 0.131E+01 0.487E+00 0.192E+00 -.490E-02 0.251E-04 0.947E-03
-.347E+02 -.180E+02 -.363E+02 0.322E+02 0.196E+02 0.364E+02 0.244E+01 -.156E+01 -.132E+00 -.657E-02 -.470E-02 0.273E-02
-.112E+03 -.183E+03 -.485E+02 0.114E+03 0.190E+03 0.508E+02 -.171E+01 -.675E+01 -.228E+01 0.252E-02 -.208E-02 0.250E-03
0.175E+03 -.755E+01 0.147E+03 -.182E+03 0.711E+01 -.150E+03 0.661E+01 0.300E+00 0.295E+01 -.137E-02 -.205E-02 -.264E-02
0.130E+02 -.682E+02 0.245E+02 -.165E+02 0.719E+02 -.271E+02 0.343E+01 -.360E+01 0.270E+01 -.224E-03 -.312E-03 -.319E-03
-.690E+02 -.351E+02 0.105E+02 0.746E+02 0.363E+02 -.120E+02 -.543E+01 -.121E+01 0.151E+01 0.744E-03 -.576E-03 -.178E-04
-.176E+02 -.329E+02 -.725E+02 0.171E+02 0.335E+02 0.781E+02 0.474E+00 -.426E+00 -.565E+01 0.193E-03 -.770E-03 0.677E-03
0.261E+02 0.496E+02 0.595E+02 -.263E+02 -.540E+02 -.627E+02 0.203E+00 0.449E+01 0.330E+01 0.271E-03 -.395E-03 -.576E-03
0.720E+02 -.728E+00 -.160E+02 -.762E+02 0.532E+00 0.197E+02 0.417E+01 0.153E+00 -.383E+01 0.181E-03 -.498E-03 -.113E-03
0.290E+02 -.520E+02 0.551E+02 -.297E+02 0.566E+02 -.584E+02 0.763E+00 -.461E+01 0.329E+01 -.246E-03 -.465E-03 -.686E-03
0.525E+02 -.132E+02 0.735E+02 -.567E+02 0.983E+01 -.796E+02 0.416E+01 0.333E+01 0.605E+01 0.280E-03 -.211E-03 0.129E-02
-.370E+02 0.151E+02 0.468E+01 0.368E+02 -.152E+02 -.470E+01 0.364E-01 0.298E-01 0.234E-02 0.145E-02 -.428E-03 0.152E-03
0.491E+02 0.968E+02 -.467E+02 -.515E+02 -.104E+03 0.489E+02 0.241E+01 0.762E+01 -.222E+01 0.220E-03 0.137E-02 0.665E-04
-.830E+02 0.465E+02 0.617E+02 0.900E+02 -.484E+02 -.660E+02 -.694E+01 0.194E+01 0.430E+01 -.164E-03 0.533E-03 -.856E-03
0.898E+02 -.251E+02 -.632E+02 -.973E+02 0.267E+02 0.657E+02 0.767E+01 -.158E+01 -.252E+01 0.662E-03 -.200E-02 0.728E-04
-----------------------------------------------------------------------------------------------
0.356E+02 0.257E+02 0.271E+02 -.142E-13 0.320E-13 0.711E-13 -.355E+02 -.257E+02 -.271E+02 -.226E-01 -.234E-01 0.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65216 4.34966 5.13305 -0.067723 -0.127924 -0.068780
4.81429 6.90053 4.92472 0.070192 0.047656 0.173639
5.60383 5.96755 7.32116 -0.148914 0.113156 0.090723
7.42702 6.32178 5.44872 -0.141469 -0.109838 -0.029929
3.09213 3.53254 5.65237 -0.022908 -0.113135 0.016926
3.78891 4.74372 3.38579 -0.062364 0.105270 -0.092421
4.56093 2.15229 3.97267 -0.037587 -0.045963 0.009898
4.28608 3.66559 4.53536 0.070757 -0.001741 -0.062345
5.84547 5.87695 5.69965 0.002564 0.014365 -0.052695
7.71094 7.67056 5.86884 0.174543 0.165390 -0.029433
2.50716 4.64738 2.73486 -0.020527 -0.139557 0.067980
7.03554 8.36734 5.34738 -0.053136 0.076090 0.116327
8.74215 7.89861 5.57891 0.156795 -0.057414 -0.040235
7.61344 7.75513 6.96206 -0.061088 0.098233 -0.004507
2.47356 3.75215 2.08745 -0.036086 0.043519 0.100742
1.69759 4.61151 3.48537 0.010720 -0.049274 -0.068899
2.37324 5.53708 2.10678 0.060103 0.077867 -0.012105
4.32131 6.47313 4.19425 -0.013915 -0.094076 -0.110829
9.09215 5.57055 5.20879 -0.095771 -0.065708 -0.006987
2.82973 2.62952 5.89634 0.021151 0.079447 0.040639
5.36931 1.95681 3.47737 0.065920 0.035369 -0.027873
4.68750 6.15405 7.59215 0.128744 -0.051733 -0.009839
-----------------------------------------------------------------------------------
total drift: 0.000471 -0.026478 -0.005315
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5288346053 eV
energy without entropy= -122.4725701408 energy(sigma->0) = -122.51007978
d Force = 0.1299995E-02[ 0.644E-04, 0.254E-02] d Energy = 0.1305924E-02-0.593E-05
d Force = 0.7624737E-01[ 0.856E-01, 0.669E-01] d Ewald = 0.7625685E-01-0.949E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3949039E-02 (-0.1772854E+00)
number of electron 68.9999922 magnetization
augmentation part 4.6289333 magnetization
free energy = -0.122068533644E+03 energy without entropy= -0.122012269078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.3049018E-02 (-0.3572077E-02)
number of electron 68.9999922 magnetization
augmentation part 4.6289859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9230
0.9230
free energy = -0.122071582662E+03 energy without entropy= -0.122015318015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1868363E-03 (-0.7674322E-04)
number of electron 68.9999922 magnetization
augmentation part 4.6290065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
1.0017 1.9774
free energy = -0.122071395826E+03 energy without entropy= -0.122015130630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.9278895E-05 (-0.6670262E-04)
number of electron 68.9999922 magnetization
augmentation part 4.6293597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
2.1714 0.8693 0.8693
free energy = -0.122071405105E+03 energy without entropy= -0.122015139437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1318190E-04 (-0.1365143E-04)
number of electron 68.9999922 magnetization
augmentation part 4.6292117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
2.3522 0.8552 0.9872 0.9872
free energy = -0.122071418287E+03 energy without entropy= -0.122015152680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.7929218E-05 (-0.4502121E-05)
number of electron 68.9999922 magnetization
augmentation part 4.6292117 magnetization
free energy = -0.122071426216E+03 energy without entropy= -0.122015160599E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8037 2 -79.3563 3 -79.5927 4 -79.9273 5 -79.7916
6 -79.8704 7 -79.9614 8 -93.7119 9 -93.5149 10 -58.6107
11 -58.7722 12 -40.9239 13 -40.9198 14 -40.8526 15 -41.0395
16 -40.9026 17 -41.0858 18 -43.3154 19 -39.2306 20 -44.1105
21 -44.2780 22 -43.9115
E-fermi : -3.0507 XC(G=0): -2.7162 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1556 2.00000
2 -24.7709 2.00000
3 -24.2500 2.00000
4 -24.0376 2.00000
5 -24.0029 2.00000
6 -23.7275 2.00000
7 -23.5110 2.00000
8 -16.1003 2.00000
9 -15.8417 2.00000
10 -13.5378 2.00000
11 -12.9160 2.00000
12 -12.1865 2.00000
13 -11.6608 2.00000
14 -11.4961 2.00000
15 -11.1402 2.00000
16 -10.7240 2.00000
17 -10.1403 2.00000
18 -9.9569 2.00000
19 -9.8644 2.00000
20 -9.7853 2.00000
21 -8.8115 2.00000
22 -8.3551 2.00000
23 -8.2079 2.00000
24 -7.9252 2.00000
25 -7.6922 2.00000
26 -7.6142 2.00000
27 -7.2408 2.00000
28 -7.0174 2.00000
29 -6.8824 2.00000
30 -6.7065 2.00000
31 -6.5631 2.00000
32 -6.4326 2.00000
33 -6.0637 2.00000
34 -5.9443 2.00000
35 -3.0566 1.04963
36 -0.3278 -0.00000
37 0.7194 -0.00000
38 0.9728 -0.00000
39 0.9854 -0.00000
40 1.2269 -0.00000
41 1.3596 -0.00000
42 1.8252 -0.00000
43 2.0290 -0.00000
44 2.1539 -0.00000
45 2.3120 0.00000
46 2.3981 0.00000
47 2.4532 0.00000
48 2.4719 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1560 2.00000
2 -24.7713 2.00000
3 -24.2506 2.00000
4 -24.0381 2.00000
5 -24.0034 2.00000
6 -23.7281 2.00000
7 -23.5116 2.00000
8 -16.1006 2.00000
9 -15.8419 2.00000
10 -13.5380 2.00000
11 -12.9167 2.00000
12 -12.1875 2.00000
13 -11.6614 2.00000
14 -11.4971 2.00000
15 -11.1406 2.00000
16 -10.7239 2.00000
17 -10.1414 2.00000
18 -9.9673 2.00000
19 -9.8562 2.00000
20 -9.7848 2.00000
21 -8.8116 2.00000
22 -8.3559 2.00000
23 -8.2093 2.00000
24 -7.9250 2.00000
25 -7.6929 2.00000
26 -7.6166 2.00000
27 -7.2418 2.00000
28 -7.0188 2.00000
29 -6.8795 2.00000
30 -6.7073 2.00000
31 -6.5668 2.00000
32 -6.4335 2.00000
33 -6.0627 2.00000
34 -5.9498 2.00000
35 -3.0448 0.94994
36 -0.2720 -0.00000
37 0.4533 -0.00000
38 0.8848 -0.00000
39 1.1411 -0.00000
40 1.2931 -0.00000
41 1.5532 -0.00000
42 1.7192 -0.00000
43 1.8577 -0.00000
44 2.0387 -0.00000
45 2.0851 -0.00000
46 2.3586 0.00000
47 2.3983 0.00000
48 2.6040 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1561 2.00000
2 -24.7713 2.00000
3 -24.2506 2.00000
4 -24.0380 2.00000
5 -24.0033 2.00000
6 -23.7281 2.00000
7 -23.5116 2.00000
8 -16.1007 2.00000
9 -15.8419 2.00000
10 -13.5379 2.00000
11 -12.9171 2.00000
12 -12.1872 2.00000
13 -11.6613 2.00000
14 -11.4970 2.00000
15 -11.1408 2.00000
16 -10.7244 2.00000
17 -10.1408 2.00000
18 -9.9572 2.00000
19 -9.8651 2.00000
20 -9.7857 2.00000
21 -8.8135 2.00000
22 -8.3509 2.00000
23 -8.2088 2.00000
24 -7.9261 2.00000
25 -7.6936 2.00000
26 -7.6185 2.00000
27 -7.2395 2.00000
28 -7.0196 2.00000
29 -6.8834 2.00000
30 -6.7066 2.00000
31 -6.5653 2.00000
32 -6.4342 2.00000
33 -6.0644 2.00000
34 -5.9463 2.00000
35 -3.0577 1.05867
36 -0.1383 -0.00000
37 0.2484 -0.00000
38 1.0056 -0.00000
39 1.1576 -0.00000
40 1.3605 -0.00000
41 1.5183 -0.00000
42 1.7590 -0.00000
43 1.7971 -0.00000
44 1.8869 -0.00000
45 2.0532 -0.00000
46 2.3380 0.00000
47 2.4590 0.00000
48 2.6992 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1562 2.00000
2 -24.7713 2.00000
3 -24.2505 2.00000
4 -24.0381 2.00000
5 -24.0034 2.00000
6 -23.7280 2.00000
7 -23.5115 2.00000
8 -16.1006 2.00000
9 -15.8419 2.00000
10 -13.5382 2.00000
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12 -12.1872 2.00000
13 -11.6614 2.00000
14 -11.4969 2.00000
15 -11.1407 2.00000
16 -10.7245 2.00000
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18 -9.9572 2.00000
19 -9.8650 2.00000
20 -9.7858 2.00000
21 -8.8121 2.00000
22 -8.3555 2.00000
23 -8.2086 2.00000
24 -7.9260 2.00000
25 -7.6937 2.00000
26 -7.6151 2.00000
27 -7.2414 2.00000
28 -7.0183 2.00000
29 -6.8836 2.00000
30 -6.7079 2.00000
31 -6.5642 2.00000
32 -6.4337 2.00000
33 -6.0646 2.00000
34 -5.9450 2.00000
35 -3.0561 1.04529
36 -0.1485 -0.00000
37 0.2692 -0.00000
38 1.0510 -0.00000
39 1.1412 -0.00000
40 1.2129 -0.00000
41 1.4394 -0.00000
42 1.7371 -0.00000
43 1.8585 -0.00000
44 2.0640 -0.00000
45 2.1119 -0.00000
46 2.4024 0.00000
47 2.5343 0.00000
48 2.6412 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1560 2.00000
2 -24.7712 2.00000
3 -24.2505 2.00000
4 -24.0382 2.00000
5 -24.0034 2.00000
6 -23.7281 2.00000
7 -23.5114 2.00000
8 -16.1006 2.00000
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12 -12.1873 2.00000
13 -11.6612 2.00000
14 -11.4972 2.00000
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17 -10.1414 2.00000
18 -9.9669 2.00000
19 -9.8563 2.00000
20 -9.7846 2.00000
21 -8.8130 2.00000
22 -8.3512 2.00000
23 -8.2093 2.00000
24 -7.9251 2.00000
25 -7.6935 2.00000
26 -7.6201 2.00000
27 -7.2397 2.00000
28 -7.0195 2.00000
29 -6.8795 2.00000
30 -6.7062 2.00000
31 -6.5681 2.00000
32 -6.4340 2.00000
33 -6.0627 2.00000
34 -5.9507 2.00000
35 -3.0454 0.95507
36 -0.0821 -0.00000
37 0.3912 -0.00000
38 0.5963 -0.00000
39 0.9617 -0.00000
40 1.3603 -0.00000
41 1.4798 -0.00000
42 1.7771 -0.00000
43 1.9712 -0.00000
44 1.9967 -0.00000
45 2.1717 -0.00000
46 2.3497 0.00000
47 2.4511 0.00000
48 2.7280 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1560 2.00000
2 -24.7712 2.00000
3 -24.2505 2.00000
4 -24.0381 2.00000
5 -24.0034 2.00000
6 -23.7281 2.00000
7 -23.5115 2.00000
8 -16.1006 2.00000
9 -15.8419 2.00000
10 -13.5378 2.00000
11 -12.9169 2.00000
12 -12.1872 2.00000
13 -11.6613 2.00000
14 -11.4973 2.00000
15 -11.1408 2.00000
16 -10.7242 2.00000
17 -10.1409 2.00000
18 -9.9573 2.00000
19 -9.8649 2.00000
20 -9.7855 2.00000
21 -8.8135 2.00000
22 -8.3509 2.00000
23 -8.2086 2.00000
24 -7.9261 2.00000
25 -7.6940 2.00000
26 -7.6187 2.00000
27 -7.2394 2.00000
28 -7.0193 2.00000
29 -6.8832 2.00000
30 -6.7069 2.00000
31 -6.5656 2.00000
32 -6.4341 2.00000
33 -6.0641 2.00000
34 -5.9463 2.00000
35 -3.0566 1.04942
36 -0.0061 -0.00000
37 0.3962 -0.00000
38 0.6781 -0.00000
39 0.7623 -0.00000
40 1.3498 -0.00000
41 1.4930 -0.00000
42 1.7519 -0.00000
43 1.9696 -0.00000
44 2.1436 -0.00000
45 2.1731 -0.00000
46 2.2780 0.00000
47 2.4728 0.00000
48 2.6346 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1560 2.00000
2 -24.7712 2.00000
3 -24.2505 2.00000
4 -24.0382 2.00000
5 -24.0034 2.00000
6 -23.7281 2.00000
7 -23.5116 2.00000
8 -16.1007 2.00000
9 -15.8419 2.00000
10 -13.5378 2.00000
11 -12.9167 2.00000
12 -12.1873 2.00000
13 -11.6613 2.00000
14 -11.4973 2.00000
15 -11.1405 2.00000
16 -10.7238 2.00000
17 -10.1414 2.00000
18 -9.9672 2.00000
19 -9.8563 2.00000
20 -9.7846 2.00000
21 -8.8115 2.00000
22 -8.3560 2.00000
23 -8.2093 2.00000
24 -7.9249 2.00000
25 -7.6935 2.00000
26 -7.6166 2.00000
27 -7.2417 2.00000
28 -7.0184 2.00000
29 -6.8791 2.00000
30 -6.7073 2.00000
31 -6.5671 2.00000
32 -6.4336 2.00000
33 -6.0625 2.00000
34 -5.9499 2.00000
35 -3.0443 0.94529
36 -0.1145 -0.00000
37 0.4111 -0.00000
38 0.7094 -0.00000
39 0.9015 -0.00000
40 1.2399 -0.00000
41 1.5325 -0.00000
42 1.8029 -0.00000
43 1.8797 -0.00000
44 2.0471 -0.00000
45 2.2053 -0.00000
46 2.3314 0.00000
47 2.3591 0.00000
48 2.6812 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1556 2.00000
2 -24.7709 2.00000
3 -24.2501 2.00000
4 -24.0379 2.00000
5 -24.0030 2.00000
6 -23.7275 2.00000
7 -23.5111 2.00000
8 -16.1005 2.00000
9 -15.8416 2.00000
10 -13.5372 2.00000
11 -12.9168 2.00000
12 -12.1867 2.00000
13 -11.6606 2.00000
14 -11.4970 2.00000
15 -11.1402 2.00000
16 -10.7230 2.00000
17 -10.1412 2.00000
18 -9.9665 2.00000
19 -9.8560 2.00000
20 -9.7839 2.00000
21 -8.8125 2.00000
22 -8.3505 2.00000
23 -8.2087 2.00000
24 -7.9245 2.00000
25 -7.6932 2.00000
26 -7.6195 2.00000
27 -7.2388 2.00000
28 -7.0189 2.00000
29 -6.8786 2.00000
30 -6.7058 2.00000
31 -6.5676 2.00000
32 -6.4333 2.00000
33 -6.0616 2.00000
34 -5.9498 2.00000
35 -3.0444 0.94669
36 0.0479 -0.00000
37 0.5038 -0.00000
38 0.7024 -0.00000
39 0.8383 -0.00000
40 1.0476 -0.00000
41 1.1301 -0.00000
42 1.3688 -0.00000
43 1.6212 -0.00000
44 2.3167 0.00000
45 2.4482 0.00000
46 2.6527 0.00000
47 2.7870 0.00000
48 2.9382 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
13.693 -16.779 -0.040 0.003 0.055 0.050 -0.003 -0.069
-16.779 20.590 0.051 -0.003 -0.070 -0.064 0.004 0.089
-0.040 0.051 -10.343 -0.047 -0.045 12.788 0.063 0.060
0.003 -0.003 -0.047 -10.267 -0.032 0.063 12.686 0.043
0.055 -0.070 -0.045 -0.032 -10.313 0.060 0.043 12.747
0.050 -0.064 12.788 0.063 0.060 -15.732 -0.085 -0.081
-0.003 0.004 0.063 12.686 0.043 -0.085 -15.594 -0.058
-0.069 0.089 0.060 0.043 12.747 -0.081 -0.058 -15.677
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.140 -0.006 -0.193 0.057 -0.003 -0.079
0.571 0.142 0.129 -0.008 -0.181 0.026 -0.001 -0.037
0.140 0.129 2.419 0.084 0.085 0.380 0.063 0.062
-0.006 -0.008 0.084 2.278 0.067 0.063 0.276 0.046
-0.193 -0.181 0.085 0.067 2.347 0.062 0.046 0.336
0.057 0.026 0.380 0.063 0.062 0.067 0.018 0.017
-0.003 -0.001 0.063 0.276 0.046 0.018 0.038 0.012
-0.079 -0.037 0.062 0.046 0.336 0.017 0.012 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130959
Edisp (eV): -0.46405
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 974.29864 975.93023 -128.50476 532.61738 322.56772 470.22429
Hartree 1967.63066 1983.72969 1078.50190 416.67556 236.53202 391.23720
E(xc) -301.79406 -302.08323 -302.70300 0.14041 0.30712 0.07122
Local -3754.33525 -3788.91689 -1802.21748 -940.64188 -546.66245 -863.59876
n-local -144.88123 -145.46043 -147.56256 1.58845 1.16508 1.59730
augment 36.57059 37.85697 39.36888 -0.52424 -0.81390 0.04445
Kinetic 1200.07403 1217.49681 1240.66439 -9.36546 -12.59198 0.56425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.18517 -0.10738 -0.05034 -0.07840 -0.01573 -0.10936
-------------------------------------------------------------------------------------
Total -5.59147 -4.52391 -5.47265 0.41181 0.48788 0.03059
in kB -8.95853 -7.24811 -8.76816 0.65980 0.78167 0.04901
external pressure = -8.32 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.163E+03 -.243E+02 0.218E+03 -.180E+03 0.254E+02 -.227E+02 0.162E+02 -.120E+01 -.240E-02 0.755E-02 0.398E-02
0.118E+03 -.280E+03 0.536E+02 -.121E+03 0.316E+03 -.409E+02 0.219E+01 -.360E+02 -.127E+02 -.904E-02 -.357E-02 0.150E-01
-.166E+02 -.189E+02 -.316E+03 0.492E+02 0.135E+02 0.338E+03 -.325E+02 0.550E+01 -.218E+02 -.161E-01 -.415E-02 0.415E-02
-.230E+03 0.497E+02 0.661E+02 0.250E+03 -.724E+02 -.819E+02 -.206E+02 0.226E+02 0.158E+02 -.792E-02 -.576E-02 -.126E-01
0.218E+03 0.641E+02 -.202E+03 -.232E+03 -.298E+02 0.215E+03 0.138E+02 -.343E+02 -.124E+02 -.405E-02 -.661E-02 0.125E-01
-.440E+01 -.861E+02 0.198E+03 0.273E+02 0.108E+03 -.205E+03 -.230E+02 -.221E+02 0.699E+01 0.299E-02 -.720E-02 -.871E-02
-.118E+02 0.276E+03 0.895E+02 -.161E+02 -.299E+03 -.800E+02 0.279E+02 0.234E+02 -.953E+01 0.168E-01 0.319E-02 -.612E-02
0.502E+01 0.845E+02 0.969E+01 -.620E+01 -.850E+02 -.100E+02 0.117E+01 0.492E+00 0.351E+00 0.191E-02 -.840E-03 -.148E-02
-.348E+02 -.185E+02 -.368E+02 0.324E+02 0.201E+02 0.369E+02 0.246E+01 -.140E+01 -.115E+00 0.814E-03 -.809E-02 -.201E-02
-.113E+03 -.183E+03 -.482E+02 0.115E+03 0.190E+03 0.504E+02 -.181E+01 -.675E+01 -.225E+01 0.554E-02 -.179E-02 -.346E-02
0.175E+03 -.744E+01 0.146E+03 -.182E+03 0.708E+01 -.149E+03 0.662E+01 0.343E+00 0.291E+01 -.703E-03 -.426E-02 -.127E-02
0.130E+02 -.681E+02 0.243E+02 -.164E+02 0.718E+02 -.268E+02 0.343E+01 -.360E+01 0.267E+01 0.265E-03 0.654E-03 -.111E-02
-.690E+02 -.347E+02 0.105E+02 0.745E+02 0.358E+02 -.120E+02 -.542E+01 -.119E+01 0.151E+01 0.138E-02 -.162E-03 -.562E-03
-.176E+02 -.327E+02 -.724E+02 0.170E+02 0.333E+02 0.779E+02 0.492E+00 -.413E+00 -.563E+01 0.105E-02 -.480E-04 0.768E-03
0.263E+02 0.496E+02 0.594E+02 -.266E+02 -.540E+02 -.626E+02 0.234E+00 0.449E+01 0.331E+01 0.118E-03 -.329E-03 -.521E-04
0.720E+02 -.784E+00 -.160E+02 -.762E+02 0.601E+00 0.198E+02 0.418E+01 0.146E+00 -.384E+01 0.143E-03 -.589E-03 -.538E-03
0.289E+02 -.519E+02 0.550E+02 -.296E+02 0.565E+02 -.582E+02 0.740E+00 -.458E+01 0.326E+01 -.198E-03 -.815E-03 -.165E-03
0.518E+02 -.134E+02 0.738E+02 -.558E+02 0.101E+02 -.799E+02 0.407E+01 0.328E+01 0.603E+01 -.154E-02 -.223E-02 -.167E-02
-.369E+02 0.154E+02 0.469E+01 0.367E+02 -.155E+02 -.470E+01 0.370E-01 0.280E-01 0.261E-02 0.506E-03 0.105E-03 -.192E-03
0.489E+02 0.970E+02 -.471E+02 -.513E+02 -.105E+03 0.494E+02 0.241E+01 0.767E+01 -.227E+01 0.867E-04 0.773E-03 0.240E-03
-.831E+02 0.459E+02 0.619E+02 0.901E+02 -.478E+02 -.663E+02 -.693E+01 0.188E+01 0.432E+01 -.747E-03 0.986E-03 0.228E-03
0.905E+02 -.244E+02 -.629E+02 -.983E+02 0.259E+02 0.655E+02 0.779E+01 -.152E+01 -.249E+01 0.169E-03 -.141E-02 0.398E-04
-----------------------------------------------------------------------------------------------
0.354E+02 0.258E+02 0.271E+02 0.142E-13 -.114E-12 0.000E+00 -.354E+02 -.258E+02 -.271E+02 -.110E-01 -.346E-01 -.303E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65021 4.35412 5.13496 -0.077086 -0.223718 -0.105465
4.80855 6.90351 4.93179 0.015702 -0.039569 0.075543
5.60049 5.97008 7.32358 0.001440 0.074251 0.043223
7.42199 6.32478 5.44521 -0.099546 -0.078878 -0.013920
3.09237 3.53141 5.65491 0.082866 -0.002268 -0.090452
3.79008 4.74158 3.38372 -0.074576 0.084446 -0.084138
4.56756 2.15319 3.97283 -0.022227 -0.058754 0.001202
4.28787 3.66527 4.53429 -0.010905 0.009883 0.030735
5.84242 5.87713 5.70242 0.017342 0.157823 -0.053460
7.71610 7.67283 5.86657 0.088676 0.134470 -0.001598
2.50698 4.64506 2.73520 -0.022057 -0.021869 0.005730
7.03904 8.37266 5.34851 -0.009116 0.054455 0.122332
8.74881 7.89609 5.57597 0.126841 -0.065840 -0.034586
7.61567 7.75544 6.96125 -0.033236 0.097518 -0.051001
2.46832 3.75143 2.08721 -0.016686 0.021326 0.090330
1.69790 4.61092 3.48536 0.003113 -0.043752 -0.048619
2.37540 5.53794 2.10607 0.055399 0.001018 0.036259
4.32151 6.47635 4.19356 0.045651 -0.033088 -0.010857
9.08039 5.55317 5.20565 -0.098904 -0.058711 -0.004334
2.83301 2.63083 5.90254 -0.005682 -0.022102 0.062476
5.37633 1.96421 3.47493 0.053343 0.030976 -0.021838
4.68343 6.14642 7.58747 -0.020354 -0.017619 0.052438
-----------------------------------------------------------------------------------
total drift: 0.008353 -0.034898 -0.007767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5354750841 eV
energy without entropy= -122.4792094666 energy(sigma->0) = -122.51671988
d Force = 0.6623059E-02[ 0.473E-02, 0.852E-02] d Energy = 0.6640479E-02-0.174E-04
d Force = 0.2085365E+01[ 0.212E+01, 0.205E+01] d Ewald = 0.2085379E+01-0.143E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006640 1 .order -0.006623 -0.008519 -0.004727
(g-gl).g = 0.221E-01 g.g = 0.212E-01 gl.gl = 0.256E-01
g(Force) = 0.212E-01 g(Stress)= 0.000E+00 ortho = 0.270E-03
gamma = 0.86291
trial = 0.39738
opt step = 0.89279 (harmonic = 0.89279) maximal distance =0.01661834
next E = -122.538404 (d E = -0.00957)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1160980E-02 (-0.2756501E+00)
number of electron 68.9999927 magnetization
augmentation part 4.6280055 magnetization
free energy = -0.122070257307E+03 energy without entropy= -0.122013991376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4733194E-02 (-0.5553557E-02)
number of electron 68.9999927 magnetization
augmentation part 4.6282613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9241
0.9241
free energy = -0.122074990501E+03 energy without entropy= -0.122018724425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.2904953E-03 (-0.1193222E-03)
number of electron 68.9999927 magnetization
augmentation part 4.6282240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
1.0050 1.9775
free energy = -0.122074700006E+03 energy without entropy= -0.122018433290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.8066065E-05 (-0.1022291E-03)
number of electron 68.9999927 magnetization
augmentation part 4.6285741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
2.1784 0.8716 0.8716
free energy = -0.122074708072E+03 energy without entropy= -0.122018440828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2321083E-04 (-0.2130320E-04)
number of electron 68.9999927 magnetization
augmentation part 4.6284121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
2.3507 0.8530 0.9825 0.9825
free energy = -0.122074731283E+03 energy without entropy= -0.122018464097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1337985E-04 (-0.6646845E-05)
number of electron 68.9999927 magnetization
augmentation part 4.6283052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
2.3378 1.0823 1.0823 0.9536 0.9536
free energy = -0.122074744663E+03 energy without entropy= -0.122018477465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1428281E-04 (-0.5824669E-06)
number of electron 68.9999927 magnetization
augmentation part 4.6282933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
2.5662 1.5618 1.2532 0.8639 0.9872 0.9872
free energy = -0.122074758946E+03 energy without entropy= -0.122018491816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2031921E-04 (-0.6789765E-06)
number of electron 68.9999927 magnetization
augmentation part 4.6283129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
2.5765 1.5557 1.5557 0.9587 0.9587 0.9111 0.9030
free energy = -0.122074779265E+03 energy without entropy= -0.122018512185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1268421E-04 (-0.1836476E-06)
number of electron 68.9999927 magnetization
augmentation part 4.6283255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
2.6638 2.2409 1.3055 1.3055 1.0030 1.0030 0.9212 0.8983
free energy = -0.122074791949E+03 energy without entropy= -0.122018524888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1369692E-04 (-0.2068988E-06)
number of electron 68.9999927 magnetization
augmentation part 4.6283130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
2.7386 2.2282 1.3466 1.3466 0.9713 0.9713 0.8840 0.9045 0.9045
free energy = -0.122074805646E+03 energy without entropy= -0.122018538633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5478417E-05 (-0.7511842E-07)
number of electron 68.9999927 magnetization
augmentation part 4.6283130 magnetization
free energy = -0.122074811124E+03 energy without entropy= -0.122018544146E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8256 2 -79.3393 3 -79.5924 4 -79.9179 5 -79.7865
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.697 -16.784 -0.040 0.003 0.055 0.051 -0.003 -0.069
-16.784 20.596 0.051 -0.003 -0.070 -0.065 0.004 0.088
-0.040 0.051 -10.348 -0.048 -0.045 12.794 0.064 0.060
0.003 -0.003 -0.048 -10.271 -0.032 0.064 12.692 0.043
0.055 -0.070 -0.045 -0.032 -10.316 0.060 0.043 12.752
0.051 -0.065 12.794 0.064 0.060 -15.740 -0.086 -0.081
-0.003 0.004 0.064 12.692 0.043 -0.086 -15.603 -0.058
-0.069 0.088 0.060 0.043 12.752 -0.081 -0.058 -15.684
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.142 -0.006 -0.192 0.057 -0.002 -0.079
0.574 0.143 0.129 -0.008 -0.180 0.026 -0.001 -0.037
0.142 0.129 2.425 0.085 0.086 0.381 0.064 0.062
-0.006 -0.008 0.085 2.280 0.067 0.064 0.277 0.046
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-0.079 -0.037 0.062 0.046 0.336 0.017 0.012 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130956
Edisp (eV): -0.46380
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 970.74416 974.60642 -126.32067 532.36217 323.59979 466.69786
Hartree 1964.57174 1982.84221 1079.64817 415.70337 237.38577 388.87266
E(xc) -301.76577 -302.07250 -302.67228 0.14442 0.29913 0.06716
Local -3747.60222 -3786.99433 -1805.39418 -939.06192 -548.72962 -857.95617
n-local -144.97029 -145.29038 -147.50868 1.59585 1.26180 1.61659
augment 36.57753 37.86525 39.34925 -0.54719 -0.80447 0.05643
Kinetic 1199.91427 1217.65701 1240.22420 -9.79985 -12.43437 0.78329
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.18540 -0.11287 -0.05191 -0.07848 -0.01706 -0.10798
-------------------------------------------------------------------------------------
Total -5.68566 -4.46888 -5.69579 0.31836 0.56097 0.02984
in kB -9.10943 -7.15993 -9.12567 0.51007 0.89877 0.04781
external pressure = -8.47 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.163E+03 -.243E+02 0.217E+03 -.179E+03 0.253E+02 -.226E+02 0.162E+02 -.118E+01 0.848E-03 -.870E-03 -.573E-03
0.120E+03 -.279E+03 0.525E+02 -.123E+03 0.315E+03 -.395E+02 0.256E+01 -.359E+02 -.130E+02 0.634E-03 -.203E-02 -.977E-03
-.177E+02 -.199E+02 -.317E+03 0.506E+02 0.150E+02 0.339E+03 -.327E+02 0.493E+01 -.221E+02 0.425E-03 -.151E-02 -.670E-03
-.229E+03 0.480E+02 0.669E+02 0.249E+03 -.704E+02 -.829E+02 -.203E+02 0.224E+02 0.160E+02 0.296E-03 -.197E-02 -.871E-03
0.217E+03 0.642E+02 -.201E+03 -.231E+03 -.297E+02 0.213E+03 0.138E+02 -.344E+02 -.122E+02 -.210E-03 0.108E-03 -.570E-03
-.472E+01 -.858E+02 0.198E+03 0.276E+02 0.108E+03 -.206E+03 -.230E+02 -.222E+02 0.712E+01 -.163E-03 -.444E-03 -.213E-03
-.127E+02 0.276E+03 0.892E+02 -.151E+02 -.300E+03 -.796E+02 0.278E+02 0.237E+02 -.963E+01 -.689E-03 0.405E-03 -.599E-03
0.568E+01 0.847E+02 0.955E+01 -.679E+01 -.852E+02 -.994E+01 0.101E+01 0.501E+00 0.546E+00 0.308E-03 -.482E-04 -.223E-03
-.351E+02 -.191E+02 -.374E+02 0.326E+02 0.206E+02 0.375E+02 0.249E+01 -.120E+01 -.826E-01 0.817E-03 -.120E-02 -.492E-03
-.114E+03 -.182E+03 -.478E+02 0.116E+03 0.189E+03 0.500E+02 -.193E+01 -.675E+01 -.222E+01 -.297E-03 -.129E-02 -.705E-03
0.175E+03 -.731E+01 0.146E+03 -.182E+03 0.703E+01 -.149E+03 0.663E+01 0.395E+00 0.286E+01 -.133E-03 -.384E-03 -.229E-03
0.129E+02 -.680E+02 0.240E+02 -.163E+02 0.716E+02 -.265E+02 0.343E+01 -.359E+01 0.263E+01 -.204E-04 -.231E-04 -.155E-03
-.690E+02 -.342E+02 0.106E+02 0.745E+02 0.353E+02 -.121E+02 -.542E+01 -.115E+01 0.151E+01 0.594E-04 -.887E-04 -.147E-03
-.175E+02 -.325E+02 -.722E+02 0.170E+02 0.330E+02 0.777E+02 0.514E+00 -.397E+00 -.560E+01 0.467E-05 -.128E-03 0.129E-04
0.266E+02 0.495E+02 0.593E+02 -.269E+02 -.540E+02 -.626E+02 0.273E+00 0.450E+01 0.333E+01 -.317E-04 -.597E-04 -.330E-04
0.720E+02 -.854E+00 -.161E+02 -.762E+02 0.687E+00 0.199E+02 0.419E+01 0.136E+00 -.385E+01 -.480E-04 -.108E-03 -.621E-04
0.287E+02 -.519E+02 0.549E+02 -.294E+02 0.563E+02 -.580E+02 0.711E+00 -.455E+01 0.322E+01 -.443E-04 -.185E-03 0.133E-04
0.510E+02 -.136E+02 0.742E+02 -.548E+02 0.104E+02 -.801E+02 0.394E+01 0.323E+01 0.601E+01 -.174E-03 -.403E-03 -.347E-03
-.367E+02 0.158E+02 0.470E+01 0.366E+02 -.159E+02 -.471E+01 0.377E-01 0.261E-01 0.277E-02 -.140E-03 -.157E-03 -.965E-04
0.486E+02 0.972E+02 -.476E+02 -.511E+02 -.105E+03 0.500E+02 0.240E+01 0.774E+01 -.234E+01 -.250E-04 0.731E-04 -.370E-04
-.832E+02 0.452E+02 0.622E+02 0.901E+02 -.470E+02 -.666E+02 -.692E+01 0.181E+01 0.434E+01 -.496E-04 0.155E-03 -.373E-04
0.913E+02 -.233E+02 -.626E+02 -.994E+02 0.248E+02 0.652E+02 0.794E+01 -.144E+01 -.245E+01 -.140E-03 -.214E-03 -.601E-05
-----------------------------------------------------------------------------------------------
0.351E+02 0.259E+02 0.271E+02 0.156E-12 -.320E-13 0.128E-12 -.351E+02 -.259E+02 -.270E+02 0.123E-02 -.104E-01 -.702E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64779 4.35968 5.13735 -0.087769 -0.348459 -0.153238
4.80140 6.90723 4.94061 -0.052592 -0.146914 -0.045008
5.59633 5.97322 7.32660 0.184822 0.030885 -0.011687
7.41571 6.32851 5.44084 -0.049213 -0.038891 0.005928
3.09267 3.53000 5.65809 0.211188 0.135761 -0.223175
3.79153 4.73892 3.38114 -0.090690 0.058278 -0.074147
4.57583 2.15432 3.97302 0.006098 -0.074019 -0.012186
4.29010 3.66486 4.53296 -0.108987 0.026717 0.142114
5.83863 5.87737 5.70588 0.034817 0.341047 -0.043428
7.72254 7.67566 5.86374 -0.016776 0.094355 0.030867
2.50675 4.64217 2.73563 -0.024591 0.122325 -0.070827
7.04340 8.37928 5.34993 0.045323 0.027887 0.128064
8.75712 7.89294 5.57231 0.089896 -0.076258 -0.028452
7.61845 7.75584 6.96025 0.001751 0.096633 -0.107726
2.46180 3.75054 2.08691 0.007134 -0.005672 0.077551
1.69828 4.61018 3.48535 -0.005662 -0.037455 -0.024150
2.37808 5.53902 2.10519 0.049099 -0.093622 0.094623
4.32176 6.48036 4.19271 0.116417 0.041508 0.113198
9.06572 5.53150 5.20174 -0.103025 -0.050393 -0.001863
2.83711 2.63247 5.91027 -0.038083 -0.149594 0.090217
5.38508 1.97343 3.47187 0.033663 0.025973 -0.012148
4.67837 6.13691 7.58163 -0.202818 0.019907 0.125472
-----------------------------------------------------------------------------------
total drift: 0.015647 -0.036886 0.002684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5386145966 eV
energy without entropy= -122.4823476179 energy(sigma->0) = -122.51985894
d Force = 0.3071685E-02[ 0.250E-03, 0.589E-02] d Energy = 0.3139513E-02-0.678E-04
d Force = 0.2694172E+01[ 0.275E+01, 0.264E+01] d Ewald = 0.2694204E+01-0.320E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4422204E-02 (-0.7611291E-01)
number of electron 68.9999932 magnetization
augmentation part 4.6270126 magnetization
free energy = -0.122079227850E+03 energy without entropy= -0.122022960237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1254328E-02 (-0.1501832E-02)
number of electron 68.9999932 magnetization
augmentation part 4.6267389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
0.9147
free energy = -0.122080482178E+03 energy without entropy= -0.122024214623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.7863311E-04 (-0.3524238E-04)
number of electron 68.9999932 magnetization
augmentation part 4.6269595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
0.9843 2.0713
free energy = -0.122080403545E+03 energy without entropy= -0.122024135730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.6997395E-05 (-0.3408434E-04)
number of electron 68.9999932 magnetization
augmentation part 4.6272938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
2.1991 0.8401 0.8401
free energy = -0.122080410542E+03 energy without entropy= -0.122024142318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1222520E-05 (-0.6269927E-05)
number of electron 68.9999932 magnetization
augmentation part 4.6272938 magnetization
free energy = -0.122080409320E+03 energy without entropy= -0.122024141103E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.8170 2 -79.3440 3 -79.5954 4 -79.9236 5 -79.7906
6 -79.8745 7 -79.9675 8 -93.7188 9 -93.5057 10 -58.6310
11 -58.7731 12 -40.9164 13 -40.9294 14 -40.8455 15 -41.0550
16 -40.9143 17 -41.0541 18 -43.2774 19 -39.2205 20 -44.1194
21 -44.2756 22 -43.9442
E-fermi : -3.0480 XC(G=0): -2.7267 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1557 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -24.2506 2.00000
4 -24.0337 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1562 2.00000
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3 -24.2506 2.00000
4 -24.0337 2.00000
5 -24.0028 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1561 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1561 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2502 2.00000
4 -24.0335 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.695 -16.782 -0.040 0.003 0.055 0.050 -0.003 -0.069
-16.782 20.594 0.051 -0.004 -0.070 -0.064 0.004 0.089
-0.040 0.051 -10.346 -0.048 -0.045 12.791 0.064 0.060
0.003 -0.004 -0.048 -10.269 -0.033 0.064 12.689 0.043
0.055 -0.070 -0.045 -0.033 -10.315 0.060 0.043 12.750
0.050 -0.064 12.791 0.064 0.060 -15.737 -0.086 -0.081
-0.003 0.004 0.064 12.689 0.043 -0.086 -15.600 -0.058
-0.069 0.089 0.060 0.043 12.750 -0.081 -0.058 -15.681
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.140 -0.007 -0.193 0.057 -0.003 -0.079
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0.140 0.128 2.423 0.085 0.086 0.381 0.064 0.062
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130964
Edisp (eV): -0.46354
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 970.21001 972.13539 -124.78051 532.00815 323.23983 465.18955
Hartree 1963.00407 1982.63355 1080.18540 414.97469 237.82556 388.04117
E(xc) -301.74955 -302.05499 -302.65065 0.14572 0.29646 0.06555
Local -3745.37667 -3784.80424 -1807.20567 -937.79018 -549.04449 -855.70119
n-local -144.83236 -145.30522 -147.44337 1.62283 1.24057 1.58785
augment 36.56890 37.88309 39.32789 -0.56154 -0.79078 0.06073
Kinetic 1199.71509 1217.84760 1239.95020 -10.03433 -12.23881 0.93734
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.18441 -0.11494 -0.05303 -0.07730 -0.01757 -0.10779
-------------------------------------------------------------------------------------
Total -5.61460 -4.74946 -5.63942 0.28804 0.51077 0.07322
in kB -8.99559 -7.60947 -9.03535 0.46150 0.81835 0.11731
external pressure = -8.55 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.162E+03 -.246E+02 0.217E+03 -.178E+03 0.257E+02 -.226E+02 0.161E+02 -.122E+01 -.133E-01 -.168E-02 0.140E-02
0.121E+03 -.279E+03 0.517E+02 -.124E+03 0.315E+03 -.385E+02 0.283E+01 -.358E+02 -.133E+02 -.664E-02 0.872E-02 0.120E-01
-.181E+02 -.203E+02 -.317E+03 0.510E+02 0.157E+02 0.339E+03 -.328E+02 0.464E+01 -.223E+02 -.297E-02 0.617E-02 0.388E-02
-.228E+03 0.470E+02 0.673E+02 0.249E+03 -.693E+02 -.834E+02 -.202E+02 0.223E+02 0.161E+02 -.712E-02 0.798E-02 -.278E-02
0.218E+03 0.647E+02 -.201E+03 -.231E+03 -.303E+02 0.213E+03 0.139E+02 -.343E+02 -.121E+02 0.382E-02 0.872E-02 0.665E-02
-.504E+01 -.856E+02 0.199E+03 0.280E+02 0.108E+03 -.206E+03 -.230E+02 -.221E+02 0.716E+01 -.600E-02 0.336E-02 -.347E-02
-.131E+02 0.276E+03 0.891E+02 -.146E+02 -.300E+03 -.794E+02 0.276E+02 0.239E+02 -.968E+01 0.146E-01 -.105E-03 0.750E-03
0.618E+01 0.849E+02 0.999E+01 -.720E+01 -.854E+02 -.103E+02 0.923E+00 0.458E+00 0.422E+00 -.369E-02 0.255E-02 0.367E-02
-.350E+02 -.188E+02 -.375E+02 0.326E+02 0.204E+02 0.376E+02 0.245E+01 -.137E+01 -.129E+00 -.548E-02 0.862E-02 0.284E-02
-.115E+03 -.181E+03 -.474E+02 0.117E+03 0.188E+03 0.496E+02 -.199E+01 -.676E+01 -.221E+01 0.481E-02 0.999E-02 0.276E-02
0.175E+03 -.724E+01 0.146E+03 -.182E+03 0.698E+01 -.149E+03 0.662E+01 0.384E+00 0.286E+01 -.270E-02 0.164E-02 0.615E-03
0.129E+02 -.680E+02 0.239E+02 -.163E+02 0.716E+02 -.263E+02 0.344E+01 -.360E+01 0.261E+01 0.749E-04 0.618E-04 0.222E-03
-.689E+02 -.339E+02 0.106E+02 0.744E+02 0.349E+02 -.121E+02 -.541E+01 -.112E+01 0.151E+01 0.708E-03 0.757E-03 0.535E-03
-.175E+02 -.324E+02 -.722E+02 0.170E+02 0.329E+02 0.776E+02 0.528E+00 -.391E+00 -.560E+01 0.588E-03 0.729E-03 0.224E-03
0.267E+02 0.496E+02 0.593E+02 -.270E+02 -.541E+02 -.625E+02 0.292E+00 0.450E+01 0.333E+01 -.377E-03 0.939E-03 0.186E-03
0.720E+02 -.834E+00 -.161E+02 -.762E+02 0.674E+00 0.199E+02 0.419E+01 0.139E+00 -.385E+01 0.407E-04 0.587E-03 0.138E-04
0.286E+02 -.519E+02 0.549E+02 -.293E+02 0.564E+02 -.580E+02 0.697E+00 -.455E+01 0.322E+01 -.440E-03 -.227E-03 0.513E-03
0.506E+02 -.136E+02 0.746E+02 -.544E+02 0.104E+02 -.806E+02 0.391E+01 0.322E+01 0.605E+01 0.129E-02 0.245E-02 0.307E-02
-.366E+02 0.160E+02 0.471E+01 0.365E+02 -.161E+02 -.471E+01 0.379E-01 0.251E-01 0.290E-02 0.182E-02 0.111E-02 0.519E-03
0.485E+02 0.969E+02 -.479E+02 -.509E+02 -.105E+03 0.503E+02 0.238E+01 0.768E+01 -.236E+01 -.641E-03 -.306E-04 0.102E-02
-.832E+02 0.447E+02 0.624E+02 0.902E+02 -.465E+02 -.667E+02 -.692E+01 0.176E+01 0.435E+01 0.621E-03 -.592E-03 -.130E-04
0.914E+02 -.227E+02 -.623E+02 -.995E+02 0.240E+02 0.648E+02 0.792E+01 -.137E+01 -.241E+01 0.133E-02 0.532E-04 -.498E-03
-----------------------------------------------------------------------------------------------
0.352E+02 0.263E+02 0.274E+02 0.114E-12 0.497E-13 0.284E-13 -.352E+02 -.264E+02 -.274E+02 -.197E-01 0.618E-01 0.341E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64576 4.36000 5.13745 -0.032165 -0.245972 -0.106463
4.79704 6.90812 4.94512 -0.064937 -0.131421 -0.054760
5.59550 5.97520 7.32817 0.130669 0.040154 0.004141
7.41186 6.33027 5.43847 0.004912 0.021425 0.018481
3.09450 3.53029 5.65808 0.151787 0.042089 -0.176849
3.79162 4.73791 3.37913 -0.077593 0.032068 -0.043405
4.58043 2.15436 3.97303 0.008217 -0.062909 -0.012588
4.29048 3.66485 4.53335 -0.111363 0.012841 0.079314
5.83681 5.88018 5.70744 0.021575 0.249204 -0.067565
7.72595 7.67796 5.86243 -0.035021 0.036881 0.021732
2.50643 4.64154 2.73531 -0.023042 0.133141 -0.069279
7.04616 8.38316 5.35172 0.061039 0.028776 0.113089
8.76241 7.89060 5.57007 0.047116 -0.081748 -0.019223
7.62000 7.75682 6.95885 0.020109 0.093288 -0.107241
2.45826 3.75000 2.08735 0.017451 -0.015419 0.064497
1.69845 4.60948 3.48516 -0.011862 -0.028048 -0.015307
2.37995 5.53887 2.10545 0.033403 -0.093782 0.087190
4.32282 6.48290 4.19313 0.105017 0.038727 0.106387
9.05682 5.51916 5.19957 -0.103401 -0.045459 -0.000573
2.83906 2.63219 5.91524 -0.011112 -0.062261 0.060897
5.39017 1.97872 3.47009 0.019237 0.027263 -0.003178
4.67397 6.13182 7.57941 -0.150037 0.011164 0.120703
-----------------------------------------------------------------------------------
total drift: 0.014426 -0.033119 0.006381
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5439506563 eV
energy without entropy= -122.4876824400 energy(sigma->0) = -122.52519458
d Force = 0.5333777E-02[ 0.460E-02, 0.607E-02] d Energy = 0.5336060E-02-0.228E-05
d Force = 0.1465004E+01[ 0.148E+01, 0.145E+01] d Ewald = 0.1465025E+01-0.207E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005336 1 .order -0.005334 -0.006069 -0.004599
(g-gl).g = 0.354E-01 g.g = 0.363E-01 gl.gl = 0.212E-01
g(Force) = 0.363E-01 g(Stress)= 0.000E+00 ortho = 0.504E-03
gamma = 1.67093
trial = 0.16341
opt step = 0.65365 (harmonic = 0.67476) maximal distance =0.02114964
next E = -122.551144 (d E = -0.01253)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3127402E-02 (-0.6840984E+00)
number of electron 68.9999944 magnetization
augmentation part 4.6225851 magnetization
free energy = -0.122077283140E+03 energy without entropy= -0.122021012639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1139888E-01 (-0.1369273E-01)
number of electron 68.9999944 magnetization
augmentation part 4.6228176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
0.9102
free energy = -0.122088682023E+03 energy without entropy= -0.122032411164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.7223397E-03 (-0.3235637E-03)
number of electron 68.9999944 magnetization
augmentation part 4.6228767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
0.9853 2.0686
free energy = -0.122087959683E+03 energy without entropy= -0.122031688379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.5797078E-04 (-0.3221534E-03)
number of electron 68.9999944 magnetization
augmentation part 4.6235682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
2.1928 0.8334 0.8334
free energy = -0.122088017654E+03 energy without entropy= -0.122031745401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1507287E-04 (-0.5878237E-04)
number of electron 68.9999944 magnetization
augmentation part 4.6234310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
2.4001 0.8470 0.9928 0.9928
free energy = -0.122088002581E+03 energy without entropy= -0.122031730287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1126626E-04 (-0.3215823E-04)
number of electron 68.9999944 magnetization
augmentation part 4.6230511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
2.3677 1.0317 1.0317 0.9413 0.9413
free energy = -0.122088013847E+03 energy without entropy= -0.122031741520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1336885E-04 (-0.2729602E-05)
number of electron 68.9999944 magnetization
augmentation part 4.6230995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
2.4631 1.7533 0.9922 0.9922 1.0655 0.7815
free energy = -0.122088027216E+03 energy without entropy= -0.122031754819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2371137E-04 (-0.2864221E-05)
number of electron 68.9999944 magnetization
augmentation part 4.6231959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
2.5387 1.4768 1.4768 0.9405 0.9405 0.9433 0.8737
free energy = -0.122088050927E+03 energy without entropy= -0.122031778411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1361782E-04 (-0.5407263E-06)
number of electron 68.9999944 magnetization
augmentation part 4.6231628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
2.7347 2.3190 0.9853 0.9853 1.1958 1.1958 0.8738 0.8220
free energy = -0.122088064545E+03 energy without entropy= -0.122031791969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1725600E-04 (-0.6924783E-06)
number of electron 68.9999944 magnetization
augmentation part 4.6231292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
2.7607 2.0989 0.9942 0.9942 1.0898 1.0898 0.8763 0.9310 0.9310
free energy = -0.122088081801E+03 energy without entropy= -0.122031809124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6317141E-05 (-0.3328056E-06)
number of electron 68.9999944 magnetization
augmentation part 4.6231292 magnetization
free energy = -0.122088088118E+03 energy without entropy= -0.122031815385E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7786 2 -79.3714 3 -79.6096 4 -79.9302 5 -79.7984
6 -79.8411 7 -79.9245 8 -93.6806 9 -93.5081 10 -58.6730
11 -58.7504 12 -40.9512 13 -40.9511 14 -40.8799 15 -41.0439
16 -40.9039 17 -41.0385 18 -43.3031 19 -39.2260 20 -44.0638
21 -44.2248 22 -43.9064
E-fermi : -3.0592 XC(G=0): -2.7249 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1287 2.00000
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39 0.9682 -0.00000
40 1.2192 -0.00000
41 1.3533 -0.00000
42 1.8397 -0.00000
43 2.0168 -0.00000
44 2.1297 -0.00000
45 2.2828 0.00000
46 2.4052 0.00000
47 2.4389 0.00000
48 2.4586 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1291 2.00000
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3 -24.2129 2.00000
4 -24.0183 2.00000
5 -23.9801 2.00000
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16 -10.7166 2.00000
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20 -9.7499 2.00000
21 -8.8005 2.00000
22 -8.3573 2.00000
23 -8.2080 2.00000
24 -7.9223 2.00000
25 -7.6897 2.00000
26 -7.6038 2.00000
27 -7.2981 2.00000
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31 -6.5601 2.00000
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34 -5.9759 2.00000
35 -3.0533 0.95037
36 -0.2766 -0.00000
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38 0.8793 -0.00000
39 1.1390 -0.00000
40 1.2718 -0.00000
41 1.5401 -0.00000
42 1.7050 -0.00000
43 1.8506 -0.00000
44 2.0037 -0.00000
45 2.0676 -0.00000
46 2.3520 0.00000
47 2.4030 0.00000
48 2.5853 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1292 2.00000
2 -24.7395 2.00000
3 -24.2128 2.00000
4 -24.0183 2.00000
5 -23.9800 2.00000
6 -23.7253 2.00000
7 -23.5076 2.00000
8 -16.0775 2.00000
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10 -13.5094 2.00000
11 -12.8724 2.00000
12 -12.1516 2.00000
13 -11.6337 2.00000
14 -11.4889 2.00000
15 -11.1420 2.00000
16 -10.7171 2.00000
17 -10.1061 2.00000
18 -9.9387 2.00000
19 -9.8518 2.00000
20 -9.7503 2.00000
21 -8.8025 2.00000
22 -8.3533 2.00000
23 -8.2064 2.00000
24 -7.9233 2.00000
25 -7.6903 2.00000
26 -7.6059 2.00000
27 -7.2957 2.00000
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29 -6.8681 2.00000
30 -6.7120 2.00000
31 -6.5575 2.00000
32 -6.4438 2.00000
33 -6.0397 2.00000
34 -5.9707 2.00000
35 -3.0660 1.05806
36 -0.1371 -0.00000
37 0.2268 -0.00000
38 0.9893 -0.00000
39 1.1651 -0.00000
40 1.3470 -0.00000
41 1.4912 -0.00000
42 1.7487 -0.00000
43 1.8073 -0.00000
44 1.8761 -0.00000
45 2.0425 -0.00000
46 2.3253 0.00000
47 2.4372 0.00000
48 2.7058 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1292 2.00000
2 -24.7395 2.00000
3 -24.2128 2.00000
4 -24.0183 2.00000
5 -23.9801 2.00000
6 -23.7253 2.00000
7 -23.5075 2.00000
8 -16.0775 2.00000
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10 -13.5097 2.00000
11 -12.8719 2.00000
12 -12.1515 2.00000
13 -11.6338 2.00000
14 -11.4888 2.00000
15 -11.1419 2.00000
16 -10.7172 2.00000
17 -10.1062 2.00000
18 -9.9388 2.00000
19 -9.8516 2.00000
20 -9.7504 2.00000
21 -8.8010 2.00000
22 -8.3569 2.00000
23 -8.2074 2.00000
24 -7.9233 2.00000
25 -7.6905 2.00000
26 -7.6019 2.00000
27 -7.2980 2.00000
28 -7.0327 2.00000
29 -6.8685 2.00000
30 -6.7132 2.00000
31 -6.5566 2.00000
32 -6.4430 2.00000
33 -6.0414 2.00000
34 -5.9681 2.00000
35 -3.0643 1.04349
36 -0.1538 -0.00000
37 0.2676 -0.00000
38 1.0256 -0.00000
39 1.1223 -0.00000
40 1.1867 -0.00000
41 1.4411 -0.00000
42 1.7373 -0.00000
43 1.8511 -0.00000
44 2.0665 -0.00000
45 2.1131 -0.00000
46 2.3678 0.00000
47 2.5315 0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1291 2.00000
2 -24.7395 2.00000
3 -24.2127 2.00000
4 -24.0184 2.00000
5 -23.9800 2.00000
6 -23.7253 2.00000
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12 -12.1516 2.00000
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35 -3.0541 0.95711
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41 1.4677 -0.00000
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45 2.1560 -0.00000
46 2.3326 0.00000
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48 2.6991 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1291 2.00000
2 -24.7395 2.00000
3 -24.2127 2.00000
4 -24.0184 2.00000
5 -23.9801 2.00000
6 -23.7253 2.00000
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31 -6.5578 2.00000
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35 -3.0650 1.04893
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1291 2.00000
2 -24.7395 2.00000
3 -24.2127 2.00000
4 -24.0185 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1287 2.00000
2 -24.7391 2.00000
3 -24.2124 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.689 -16.774 -0.038 0.003 0.056 0.048 -0.004 -0.070
-16.774 20.584 0.049 -0.004 -0.071 -0.062 0.005 0.090
-0.038 0.049 -10.337 -0.048 -0.045 12.780 0.064 0.060
0.003 -0.004 -0.048 -10.262 -0.033 0.064 12.679 0.044
0.056 -0.071 -0.045 -0.033 -10.307 0.060 0.044 12.739
0.048 -0.062 12.780 0.064 0.060 -15.721 -0.086 -0.081
-0.004 0.005 0.064 12.679 0.044 -0.086 -15.585 -0.059
-0.070 0.090 0.060 0.044 12.739 -0.081 -0.059 -15.666
total augmentation occupancy for first ion, spin component: 1
3.011 0.572 0.132 -0.010 -0.197 0.054 -0.004 -0.080
0.572 0.142 0.125 -0.010 -0.182 0.025 -0.001 -0.038
0.132 0.125 2.418 0.084 0.087 0.380 0.064 0.062
-0.010 -0.010 0.084 2.279 0.069 0.064 0.277 0.046
-0.197 -0.182 0.087 0.069 2.352 0.062 0.046 0.336
0.054 0.025 0.380 0.064 0.062 0.067 0.018 0.017
-0.004 -0.001 0.064 0.277 0.046 0.018 0.038 0.012
-0.080 -0.038 0.062 0.046 0.336 0.017 0.012 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130968
Edisp (eV): -0.46277
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 968.44004 964.69963 -120.16521 530.92750 322.14589 460.62098
Hartree 1958.17717 1981.84237 1081.73669 412.74754 239.08227 385.51348
E(xc) -301.70075 -302.00030 -302.58348 0.14961 0.28827 0.06123
Local -3738.47985 -3778.02762 -1812.62409 -933.89831 -549.89161 -848.86211
n-local -144.36877 -145.32821 -147.23241 1.70797 1.17470 1.49966
augment 36.53500 37.92622 39.25310 -0.60486 -0.74981 0.07282
Kinetic 1199.06430 1218.37109 1239.06382 -10.73784 -11.64725 1.40132
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.18093 -0.12086 -0.05622 -0.07370 -0.01903 -0.10729
-------------------------------------------------------------------------------------
Total -5.48348 -5.60735 -5.57748 0.21791 0.38342 0.20008
in kB -8.78550 -8.98397 -8.93612 0.34913 0.61430 0.32056
external pressure = -8.90 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.159E+03 -.257E+02 0.218E+03 -.175E+03 0.271E+02 -.227E+02 0.158E+02 -.135E+01 0.212E-02 0.184E-02 0.238E-02
0.124E+03 -.279E+03 0.495E+02 -.127E+03 0.315E+03 -.357E+02 0.365E+01 -.356E+02 -.139E+02 0.347E-03 -.792E-03 0.129E-02
-.191E+02 -.216E+02 -.317E+03 0.519E+02 0.179E+02 0.340E+03 -.328E+02 0.379E+01 -.228E+02 0.690E-03 0.397E-03 -.123E-02
-.227E+03 0.441E+02 0.686E+02 0.248E+03 -.658E+02 -.850E+02 -.200E+02 0.219E+02 0.164E+02 0.320E-02 -.316E-03 0.149E-02
0.218E+03 0.660E+02 -.200E+03 -.232E+03 -.322E+02 0.212E+03 0.140E+02 -.341E+02 -.117E+02 -.233E-02 0.778E-03 0.240E-02
-.602E+01 -.849E+02 0.199E+03 0.292E+02 0.107E+03 -.206E+03 -.232E+02 -.220E+02 0.727E+01 -.643E-03 0.157E-02 0.274E-02
-.143E+02 0.276E+03 0.888E+02 -.130E+02 -.301E+03 -.790E+02 0.273E+02 0.244E+02 -.984E+01 -.232E-02 0.112E-02 0.254E-02
0.768E+01 0.855E+02 0.114E+02 -.843E+01 -.858E+02 -.115E+02 0.650E+00 0.315E+00 0.404E-01 0.489E-03 0.134E-02 0.163E-02
-.347E+02 -.181E+02 -.377E+02 0.323E+02 0.199E+02 0.379E+02 0.230E+01 -.187E+01 -.259E+00 0.197E-02 -.655E-03 0.433E-03
-.116E+03 -.179E+03 -.463E+02 0.119E+03 0.186E+03 0.484E+02 -.216E+01 -.678E+01 -.218E+01 0.121E-02 -.156E-02 0.426E-03
0.176E+03 -.704E+01 0.146E+03 -.182E+03 0.685E+01 -.149E+03 0.660E+01 0.352E+00 0.285E+01 -.628E-03 0.107E-02 0.644E-03
0.130E+02 -.679E+02 0.234E+02 -.163E+02 0.716E+02 -.258E+02 0.346E+01 -.363E+01 0.256E+01 0.367E-03 -.134E-03 0.197E-03
-.688E+02 -.328E+02 0.107E+02 0.741E+02 0.338E+02 -.122E+02 -.539E+01 -.103E+01 0.151E+01 0.405E-03 -.144E-03 0.192E-03
-.174E+02 -.321E+02 -.720E+02 0.169E+02 0.326E+02 0.775E+02 0.568E+00 -.372E+00 -.560E+01 0.403E-03 -.115E-03 0.141E-03
0.272E+02 0.497E+02 0.590E+02 -.275E+02 -.542E+02 -.623E+02 0.349E+00 0.452E+01 0.332E+01 -.247E-03 0.152E-03 -.101E-03
0.720E+02 -.774E+00 -.163E+02 -.762E+02 0.634E+00 0.201E+02 0.420E+01 0.147E+00 -.386E+01 -.265E-03 0.304E-03 0.341E-03
0.284E+02 -.521E+02 0.549E+02 -.291E+02 0.566E+02 -.580E+02 0.653E+00 -.457E+01 0.322E+01 -.269E-03 0.272E-03 -.424E-04
0.494E+02 -.137E+02 0.759E+02 -.531E+02 0.105E+02 -.819E+02 0.379E+01 0.319E+01 0.615E+01 -.454E-03 -.289E-03 -.153E-03
-.364E+02 0.167E+02 0.472E+01 0.363E+02 -.167E+02 -.472E+01 0.388E-01 0.241E-01 0.374E-02 -.397E-04 0.369E-03 0.386E-03
0.479E+02 0.960E+02 -.488E+02 -.502E+02 -.103E+03 0.512E+02 0.232E+01 0.750E+01 -.243E+01 -.300E-03 0.723E-04 0.386E-03
-.834E+02 0.434E+02 0.629E+02 0.902E+02 -.450E+02 -.672E+02 -.689E+01 0.162E+01 0.437E+01 0.280E-03 0.251E-04 0.167E-03
0.916E+02 -.206E+02 -.613E+02 -.995E+02 0.217E+02 0.637E+02 0.787E+01 -.116E+01 -.227E+01 -.536E-03 0.147E-03 -.666E-04
-----------------------------------------------------------------------------------------------
0.355E+02 0.276E+02 0.285E+02 0.000E+00 -.639E-13 -.149E-12 -.355E+02 -.276E+02 -.285E+02 0.344E-02 0.545E-02 0.162E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63967 4.36096 5.13777 0.137553 0.058428 0.035179
4.78397 6.91080 4.95864 -0.104227 -0.095621 -0.103148
5.59299 5.98113 7.33288 -0.061597 0.066621 0.057484
7.40032 6.33553 5.43138 0.179564 0.194426 0.048010
3.09999 3.53117 5.65805 -0.031391 -0.233999 -0.028133
3.79187 4.73488 3.37311 -0.038274 -0.041110 0.048201
4.59425 2.15447 3.97306 0.017360 -0.029662 -0.019732
4.29159 3.66481 4.53451 -0.117549 -0.037590 -0.116620
5.83135 5.88864 5.71213 -0.030055 -0.034468 -0.134675
7.73619 7.68488 5.85848 -0.089022 -0.123786 -0.008076
2.50547 4.63965 2.73434 -0.016030 0.163788 -0.066123
7.05444 8.39477 5.35709 0.109912 0.032680 0.069533
8.77827 7.88360 5.56335 -0.083918 -0.094692 0.009776
7.62464 7.75976 6.95465 0.075470 0.084985 -0.105364
2.44765 3.74838 2.08869 0.048046 -0.041075 0.028916
1.69894 4.60738 3.48457 -0.028437 0.000214 0.010429
2.38555 5.53844 2.10622 -0.013349 -0.095948 0.066995
4.32598 6.49052 4.19440 0.081211 0.039530 0.102356
9.03013 5.48215 5.19305 -0.105334 -0.029849 0.004012
2.84493 2.63135 5.93015 0.069637 0.196967 -0.030846
5.40544 1.99458 3.46476 -0.030939 0.034333 0.028726
4.66080 6.11656 7.57273 0.031370 -0.014170 0.103101
-----------------------------------------------------------------------------------
total drift: 0.006758 -0.030834 0.005681
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5508536193 eV
energy without entropy= -122.4945808860 energy(sigma->0) = -122.53209604
d Force = 0.6912537E-02[ 0.283E-04, 0.138E-01] d Energy = 0.6902963E-02 0.957E-05
d Force = 0.4589822E+01[ 0.474E+01, 0.444E+01] d Ewald = 0.4590432E+01-0.610E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3681544E-02 (-0.8932934E-01)
number of electron 68.9999942 magnetization
augmentation part 4.6250267 magnetization
free energy = -0.122091763346E+03 energy without entropy= -0.122035488322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1541223E-02 (-0.1794887E-02)
number of electron 68.9999942 magnetization
augmentation part 4.6245498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8884
0.8884
free energy = -0.122093304569E+03 energy without entropy= -0.122037029806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1348954E-03 (-0.3743012E-04)
number of electron 68.9999942 magnetization
augmentation part 4.6246003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
0.9637 1.9929
free energy = -0.122093169673E+03 energy without entropy= -0.122036894819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.4077684E-05 (-0.4342014E-04)
number of electron 68.9999942 magnetization
augmentation part 4.6250534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
2.1182 0.9158 0.9158
free energy = -0.122093173751E+03 energy without entropy= -0.122036898664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1013504E-05 (-0.8316610E-05)
number of electron 68.9999942 magnetization
augmentation part 4.6250534 magnetization
free energy = -0.122093172737E+03 energy without entropy= -0.122036897628E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7711 2 -79.3863 3 -79.6029 4 -79.9392 5 -79.8090
6 -79.8437 7 -79.9189 8 -93.6826 9 -93.5166 10 -58.6703
11 -58.7485 12 -40.9562 13 -40.9395 14 -40.8862 15 -41.0344
16 -40.8997 17 -41.0742 18 -43.3612 19 -39.2237 20 -44.1117
21 -44.2243 22 -43.8952
E-fermi : -3.0578 XC(G=0): -2.7205 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1303 2.00000
2 -24.7455 2.00000
3 -24.2162 2.00000
4 -24.0238 2.00000
5 -23.9978 2.00000
6 -23.7213 2.00000
7 -23.5238 2.00000
8 -16.0840 2.00000
9 -15.8754 2.00000
10 -13.5128 2.00000
11 -12.8757 2.00000
12 -12.1585 2.00000
13 -11.6434 2.00000
14 -11.4818 2.00000
15 -11.1466 2.00000
16 -10.7300 2.00000
17 -10.1152 2.00000
18 -9.9406 2.00000
19 -9.8524 2.00000
20 -9.7495 2.00000
21 -8.8017 2.00000
22 -8.3577 2.00000
23 -8.2047 2.00000
24 -7.9261 2.00000
25 -7.6840 2.00000
26 -7.6011 2.00000
27 -7.2991 2.00000
28 -7.0360 2.00000
29 -6.8691 2.00000
30 -6.7109 2.00000
31 -6.5641 2.00000
32 -6.4439 2.00000
33 -6.0390 2.00000
34 -5.9704 2.00000
35 -3.0633 1.04702
36 -0.3296 -0.00000
37 0.7179 -0.00000
38 0.9524 -0.00000
39 0.9743 -0.00000
40 1.2219 -0.00000
41 1.3552 -0.00000
42 1.8450 -0.00000
43 2.0216 -0.00000
44 2.1330 -0.00000
45 2.2891 0.00000
46 2.4090 0.00000
47 2.4361 0.00000
48 2.4657 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1307 2.00000
2 -24.7459 2.00000
3 -24.2168 2.00000
4 -24.0243 2.00000
5 -23.9984 2.00000
6 -23.7218 2.00000
7 -23.5244 2.00000
8 -16.0843 2.00000
9 -15.8756 2.00000
10 -13.5129 2.00000
11 -12.8764 2.00000
12 -12.1595 2.00000
13 -11.6440 2.00000
14 -11.4828 2.00000
15 -11.1470 2.00000
16 -10.7298 2.00000
17 -10.1160 2.00000
18 -9.9514 2.00000
19 -9.8437 2.00000
20 -9.7494 2.00000
21 -8.8017 2.00000
22 -8.3584 2.00000
23 -8.2061 2.00000
24 -7.9261 2.00000
25 -7.6848 2.00000
26 -7.6039 2.00000
27 -7.2997 2.00000
28 -7.0371 2.00000
29 -6.8665 2.00000
30 -6.7116 2.00000
31 -6.5689 2.00000
32 -6.4435 2.00000
33 -6.0353 2.00000
34 -5.9789 2.00000
35 -3.0519 0.95067
36 -0.2747 -0.00000
37 0.4489 -0.00000
38 0.8853 -0.00000
39 1.1427 -0.00000
40 1.2769 -0.00000
41 1.5384 -0.00000
42 1.7086 -0.00000
43 1.8557 -0.00000
44 2.0117 -0.00000
45 2.0729 -0.00000
46 2.3559 0.00000
47 2.4041 0.00000
48 2.5886 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1308 2.00000
2 -24.7459 2.00000
3 -24.2167 2.00000
4 -24.0243 2.00000
5 -23.9982 2.00000
6 -23.7219 2.00000
7 -23.5244 2.00000
8 -16.0844 2.00000
9 -15.8756 2.00000
10 -13.5128 2.00000
11 -12.8767 2.00000
12 -12.1593 2.00000
13 -11.6439 2.00000
14 -11.4827 2.00000
15 -11.1473 2.00000
16 -10.7304 2.00000
17 -10.1157 2.00000
18 -9.9408 2.00000
19 -9.8531 2.00000
20 -9.7500 2.00000
21 -8.8036 2.00000
22 -8.3545 2.00000
23 -8.2044 2.00000
24 -7.9270 2.00000
25 -7.6852 2.00000
26 -7.6060 2.00000
27 -7.2975 2.00000
28 -7.0385 2.00000
29 -6.8701 2.00000
30 -6.7111 2.00000
31 -6.5659 2.00000
32 -6.4458 2.00000
33 -6.0383 2.00000
34 -5.9737 2.00000
35 -3.0646 1.05779
36 -0.1340 -0.00000
37 0.2312 -0.00000
38 0.9962 -0.00000
39 1.1630 -0.00000
40 1.3526 -0.00000
41 1.4972 -0.00000
42 1.7585 -0.00000
43 1.8074 -0.00000
44 1.8817 -0.00000
45 2.0443 -0.00000
46 2.3286 0.00000
47 2.4338 0.00000
48 2.7111 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1308 2.00000
2 -24.7459 2.00000
3 -24.2167 2.00000
4 -24.0244 2.00000
5 -23.9983 2.00000
6 -23.7218 2.00000
7 -23.5243 2.00000
8 -16.0843 2.00000
9 -15.8756 2.00000
10 -13.5131 2.00000
11 -12.8762 2.00000
12 -12.1593 2.00000
13 -11.6440 2.00000
14 -11.4826 2.00000
15 -11.1471 2.00000
16 -10.7305 2.00000
17 -10.1157 2.00000
18 -9.9409 2.00000
19 -9.8530 2.00000
20 -9.7500 2.00000
21 -8.8022 2.00000
22 -8.3580 2.00000
23 -8.2055 2.00000
24 -7.9270 2.00000
25 -7.6855 2.00000
26 -7.6020 2.00000
27 -7.2997 2.00000
28 -7.0369 2.00000
29 -6.8704 2.00000
30 -6.7123 2.00000
31 -6.5651 2.00000
32 -6.4449 2.00000
33 -6.0401 2.00000
34 -5.9710 2.00000
35 -3.0628 1.04293
36 -0.1495 -0.00000
37 0.2690 -0.00000
38 1.0325 -0.00000
39 1.1208 -0.00000
40 1.1965 -0.00000
41 1.4421 -0.00000
42 1.7376 -0.00000
43 1.8607 -0.00000
44 2.0670 -0.00000
45 2.1215 -0.00000
46 2.3745 0.00000
47 2.5379 0.00000
48 2.6199 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1307 2.00000
2 -24.7458 2.00000
3 -24.2166 2.00000
4 -24.0244 2.00000
5 -23.9983 2.00000
6 -23.7218 2.00000
7 -23.5242 2.00000
8 -16.0843 2.00000
9 -15.8755 2.00000
10 -13.5126 2.00000
11 -12.8768 2.00000
12 -12.1593 2.00000
13 -11.6439 2.00000
14 -11.4830 2.00000
15 -11.1470 2.00000
16 -10.7296 2.00000
17 -10.1160 2.00000
18 -9.9509 2.00000
19 -9.8438 2.00000
20 -9.7492 2.00000
21 -8.8032 2.00000
22 -8.3547 2.00000
23 -8.2049 2.00000
24 -7.9261 2.00000
25 -7.6852 2.00000
26 -7.6080 2.00000
27 -7.2973 2.00000
28 -7.0382 2.00000
29 -6.8664 2.00000
30 -6.7105 2.00000
31 -6.5697 2.00000
32 -6.4445 2.00000
33 -6.0339 2.00000
34 -5.9811 2.00000
35 -3.0528 0.95768
36 -0.0832 -0.00000
37 0.3910 -0.00000
38 0.5871 -0.00000
39 0.9513 -0.00000
40 1.3591 -0.00000
41 1.4671 -0.00000
42 1.7751 -0.00000
43 1.9609 -0.00000
44 1.9973 -0.00000
45 2.1589 -0.00000
46 2.3456 0.00000
47 2.4412 0.00000
48 2.7046 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1307 2.00000
2 -24.7458 2.00000
3 -24.2166 2.00000
4 -24.0244 2.00000
5 -23.9983 2.00000
6 -23.7219 2.00000
7 -23.5242 2.00000
8 -16.0843 2.00000
9 -15.8755 2.00000
10 -13.5128 2.00000
11 -12.8766 2.00000
12 -12.1592 2.00000
13 -11.6438 2.00000
14 -11.4830 2.00000
15 -11.1472 2.00000
16 -10.7302 2.00000
17 -10.1158 2.00000
18 -9.9410 2.00000
19 -9.8529 2.00000
20 -9.7498 2.00000
21 -8.8035 2.00000
22 -8.3545 2.00000
23 -8.2043 2.00000
24 -7.9270 2.00000
25 -7.6857 2.00000
26 -7.6062 2.00000
27 -7.2974 2.00000
28 -7.0382 2.00000
29 -6.8699 2.00000
30 -6.7113 2.00000
31 -6.5662 2.00000
32 -6.4457 2.00000
33 -6.0381 2.00000
34 -5.9736 2.00000
35 -3.0635 1.04864
36 -0.0011 -0.00000
37 0.3863 -0.00000
38 0.6640 -0.00000
39 0.7569 -0.00000
40 1.3339 -0.00000
41 1.4953 -0.00000
42 1.7442 -0.00000
43 1.9662 -0.00000
44 2.1562 -0.00000
45 2.1763 -0.00000
46 2.2639 -0.00000
47 2.4616 0.00000
48 2.6284 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1307 2.00000
2 -24.7459 2.00000
3 -24.2166 2.00000
4 -24.0245 2.00000
5 -23.9983 2.00000
6 -23.7219 2.00000
7 -23.5244 2.00000
8 -16.0844 2.00000
9 -15.8755 2.00000
10 -13.5128 2.00000
11 -12.8764 2.00000
12 -12.1592 2.00000
13 -11.6438 2.00000
14 -11.4831 2.00000
15 -11.1469 2.00000
16 -10.7296 2.00000
17 -10.1161 2.00000
18 -9.9513 2.00000
19 -9.8438 2.00000
20 -9.7492 2.00000
21 -8.8016 2.00000
22 -8.3585 2.00000
23 -8.2061 2.00000
24 -7.9260 2.00000
25 -7.6853 2.00000
26 -7.6039 2.00000
27 -7.2996 2.00000
28 -7.0368 2.00000
29 -6.8661 2.00000
30 -6.7115 2.00000
31 -6.5691 2.00000
32 -6.4437 2.00000
33 -6.0351 2.00000
34 -5.9790 2.00000
35 -3.0514 0.94602
36 -0.1173 -0.00000
37 0.4118 -0.00000
38 0.7085 -0.00000
39 0.8919 -0.00000
40 1.2245 -0.00000
41 1.5251 -0.00000
42 1.8161 -0.00000
43 1.8580 -0.00000
44 2.0195 -0.00000
45 2.1903 -0.00000
46 2.3199 0.00000
47 2.3529 0.00000
48 2.6900 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1303 2.00000
2 -24.7455 2.00000
3 -24.2163 2.00000
4 -24.0241 2.00000
5 -23.9979 2.00000
6 -23.7213 2.00000
7 -23.5239 2.00000
8 -16.0843 2.00000
9 -15.8753 2.00000
10 -13.5122 2.00000
11 -12.8764 2.00000
12 -12.1587 2.00000
13 -11.6432 2.00000
14 -11.4828 2.00000
15 -11.1466 2.00000
16 -10.7288 2.00000
17 -10.1159 2.00000
18 -9.9506 2.00000
19 -9.8435 2.00000
20 -9.7485 2.00000
21 -8.8027 2.00000
22 -8.3540 2.00000
23 -8.2043 2.00000
24 -7.9255 2.00000
25 -7.6849 2.00000
26 -7.6074 2.00000
27 -7.2964 2.00000
28 -7.0375 2.00000
29 -6.8655 2.00000
30 -6.7100 2.00000
31 -6.5692 2.00000
32 -6.4438 2.00000
33 -6.0330 2.00000
34 -5.9801 2.00000
35 -3.0518 0.94925
36 0.0486 -0.00000
37 0.5034 -0.00000
38 0.6885 -0.00000
39 0.8306 -0.00000
40 1.0520 -0.00000
41 1.1275 -0.00000
42 1.3569 -0.00000
43 1.6074 -0.00000
44 2.3240 0.00000
45 2.4257 0.00000
46 2.6054 0.00000
47 2.7741 0.00000
48 2.9255 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
13.688 -16.773 -0.039 0.003 0.056 0.048 -0.004 -0.070
-16.773 20.582 0.049 -0.004 -0.071 -0.062 0.006 0.090
-0.039 0.049 -10.336 -0.048 -0.045 12.778 0.064 0.060
0.003 -0.004 -0.048 -10.261 -0.033 0.064 12.677 0.044
0.056 -0.071 -0.045 -0.033 -10.305 0.060 0.044 12.737
0.048 -0.062 12.778 0.064 0.060 -15.718 -0.086 -0.081
-0.004 0.006 0.064 12.677 0.044 -0.086 -15.583 -0.059
-0.070 0.090 0.060 0.044 12.737 -0.081 -0.059 -15.663
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.132 -0.010 -0.196 0.054 -0.004 -0.080
0.572 0.142 0.125 -0.010 -0.182 0.025 -0.001 -0.038
0.132 0.125 2.416 0.084 0.087 0.379 0.064 0.062
-0.010 -0.010 0.084 2.278 0.068 0.064 0.277 0.046
-0.196 -0.182 0.087 0.068 2.350 0.062 0.046 0.335
0.054 0.025 0.379 0.064 0.062 0.067 0.018 0.017
-0.004 -0.001 0.064 0.277 0.046 0.018 0.038 0.012
-0.080 -0.038 0.062 0.046 0.335 0.017 0.012 0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130971
Edisp (eV): -0.46222
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 966.51496 964.34764 -119.13956 529.67947 321.26638 459.12500
Hartree 1956.43275 1981.98706 1081.87284 411.58632 239.40107 384.43720
E(xc) -301.72496 -302.02708 -302.60362 0.15257 0.28657 0.05889
Local -3734.82266 -3777.91055 -1813.41355 -931.28142 -549.69139 -846.31823
n-local -144.47271 -145.48719 -147.35672 1.64218 1.12142 1.48453
augment 36.54688 37.95446 39.24255 -0.61469 -0.72916 0.07634
Kinetic 1199.14974 1218.82863 1238.98154 -10.88157 -11.35545 1.54967
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.18199 -0.12436 -0.05837 -0.07333 -0.01893 -0.10704
-------------------------------------------------------------------------------------
Total -5.52766 -5.40106 -5.44457 0.20953 0.28050 0.30636
in kB -8.85630 -8.65346 -8.72317 0.33571 0.44941 0.49084
external pressure = -8.74 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.159E+03 -.259E+02 0.218E+03 -.175E+03 0.273E+02 -.227E+02 0.158E+02 -.138E+01 -.587E-02 0.496E-02 -.136E-02
0.124E+03 -.279E+03 0.484E+02 -.128E+03 0.315E+03 -.341E+02 0.393E+01 -.356E+02 -.142E+02 -.100E-01 -.259E-03 -.525E-02
-.195E+02 -.222E+02 -.317E+03 0.523E+02 0.188E+02 0.340E+03 -.329E+02 0.345E+01 -.229E+02 -.115E-01 0.275E-02 0.638E-02
-.226E+03 0.438E+02 0.691E+02 0.246E+03 -.657E+02 -.855E+02 -.198E+02 0.220E+02 0.165E+02 0.549E-02 0.166E-01 -.574E-02
0.218E+03 0.662E+02 -.200E+03 -.232E+03 -.322E+02 0.211E+03 0.139E+02 -.341E+02 -.115E+02 -.476E-02 -.141E-02 0.580E-02
-.624E+01 -.846E+02 0.199E+03 0.295E+02 0.107E+03 -.206E+03 -.233E+02 -.220E+02 0.732E+01 -.843E-02 0.491E-02 -.506E-02
-.148E+02 0.276E+03 0.886E+02 -.124E+02 -.301E+03 -.787E+02 0.272E+02 0.246E+02 -.994E+01 0.785E-02 -.222E-03 -.365E-02
0.775E+01 0.853E+02 0.116E+02 -.850E+01 -.857E+02 -.117E+02 0.727E+00 0.342E+00 0.534E-01 -.592E-02 0.273E-02 0.397E-04
-.350E+02 -.182E+02 -.379E+02 0.326E+02 0.200E+02 0.381E+02 0.238E+01 -.188E+01 -.172E+00 -.551E-02 0.565E-02 -.342E-02
-.117E+03 -.179E+03 -.461E+02 0.119E+03 0.186E+03 0.483E+02 -.218E+01 -.677E+01 -.219E+01 0.381E-02 0.200E-02 -.145E-02
0.176E+03 -.718E+01 0.145E+03 -.182E+03 0.695E+01 -.148E+03 0.659E+01 0.247E+00 0.289E+01 -.220E-02 0.388E-02 -.746E-03
0.130E+02 -.680E+02 0.232E+02 -.163E+02 0.717E+02 -.256E+02 0.346E+01 -.366E+01 0.254E+01 0.396E-03 -.161E-02 -.613E-04
-.688E+02 -.325E+02 0.107E+02 0.740E+02 0.334E+02 -.122E+02 -.537E+01 -.100E+01 0.151E+01 -.554E-03 -.547E-03 0.298E-03
-.174E+02 -.322E+02 -.720E+02 0.169E+02 0.326E+02 0.776E+02 0.572E+00 -.384E+00 -.562E+01 0.849E-03 -.121E-03 -.143E-02
0.273E+02 0.497E+02 0.589E+02 -.277E+02 -.542E+02 -.621E+02 0.361E+00 0.452E+01 0.330E+01 -.779E-04 0.164E-02 0.376E-03
0.719E+02 -.681E+00 -.163E+02 -.761E+02 0.544E+00 0.201E+02 0.419E+01 0.162E+00 -.385E+01 0.725E-03 0.854E-03 -.501E-03
0.284E+02 -.523E+02 0.550E+02 -.291E+02 0.569E+02 -.582E+02 0.649E+00 -.462E+01 0.325E+01 -.156E-03 -.589E-03 0.845E-03
0.492E+02 -.135E+02 0.767E+02 -.530E+02 0.102E+02 -.830E+02 0.379E+01 0.323E+01 0.628E+01 0.725E-03 0.135E-02 0.156E-02
-.364E+02 0.170E+02 0.473E+01 0.362E+02 -.170E+02 -.474E+01 0.383E-01 0.233E-01 0.389E-02 0.170E-02 0.108E-02 0.615E-04
0.480E+02 0.962E+02 -.494E+02 -.503E+02 -.104E+03 0.520E+02 0.234E+01 0.758E+01 -.251E+01 -.762E-03 0.688E-03 0.384E-03
-.835E+02 0.429E+02 0.630E+02 0.904E+02 -.445E+02 -.674E+02 -.691E+01 0.157E+01 0.438E+01 -.665E-03 -.132E-03 -.101E-03
0.917E+02 -.198E+02 -.611E+02 -.996E+02 0.209E+02 0.634E+02 0.787E+01 -.109E+01 -.224E+01 -.631E-03 -.302E-03 -.994E-04
-----------------------------------------------------------------------------------------------
0.352E+02 0.275E+02 0.285E+02 -.156E-12 -.121E-12 0.497E-13 -.352E+02 -.275E+02 -.285E+02 -.355E-01 0.440E-01 -.131E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63932 4.36203 5.13832 0.102975 0.079050 0.025448
4.77816 6.91051 4.96198 -0.038399 -0.011599 0.010812
5.59135 5.98401 7.33522 -0.061585 0.062858 -0.008540
7.39862 6.33979 5.42954 0.117257 0.135877 0.043426
3.10148 3.52852 5.65769 -0.012869 -0.082806 -0.063821
3.79148 4.73332 3.37165 -0.032252 -0.038198 0.053488
4.59921 2.15414 3.97282 -0.011557 -0.005874 -0.002633
4.29049 3.66432 4.53343 -0.038548 -0.037912 -0.105869
5.82910 5.89111 5.71205 0.008617 -0.077295 -0.067152
7.73859 7.68569 5.85702 -0.032426 -0.094420 -0.021053
2.50493 4.64106 2.73318 -0.021114 0.020968 0.003594
7.05868 8.39918 5.35981 0.103619 0.044814 0.038771
8.78266 7.87999 5.56117 -0.123730 -0.086441 0.020571
7.62718 7.76185 6.95188 0.083267 0.077058 -0.060392
2.44461 3.74731 2.08952 0.054131 -0.011251 0.030021
1.69876 4.60665 3.48450 -0.020377 0.018387 -0.000656
2.38731 5.53708 2.10734 -0.032898 -0.006443 0.001106
4.32810 6.49364 4.19613 -0.005016 -0.022617 -0.029574
9.01963 5.46905 5.19087 -0.105402 -0.023842 0.004997
2.84783 2.63355 5.93488 0.029763 0.047467 0.009208
5.41030 2.00047 3.46329 -0.010440 0.025463 0.014571
4.65667 6.11114 7.57173 0.046984 -0.013244 0.103678
-----------------------------------------------------------------------------------
total drift: 0.004564 -0.025236 0.013120
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5553953491 eV
energy without entropy= -122.4991202399 energy(sigma->0) = -122.53663698
d Force = 0.4546064E-02[ 0.311E-02, 0.598E-02] d Energy = 0.4541730E-02 0.433E-05
d Force = 0.1251454E+01[ 0.127E+01, 0.123E+01] d Ewald = 0.1251435E+01 0.190E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004542 1 .order -0.004546 -0.005979 -0.003113
(g-gl).g = 0.234E-01 g.g = 0.228E-01 gl.gl = 0.363E-01
g(Force) = 0.228E-01 g(Stress)= 0.000E+00 ortho = 0.577E-04
gamma = 0.64458
trial = 0.26146
opt step = 0.54544 (harmonic = 0.54544) maximal distance =0.01227918
next E = -122.557090 (d E = -0.00624)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5416915E-03 (-0.1052005E+00)
number of electron 68.9999938 magnetization
augmentation part 4.6267312 magnetization
free energy = -0.122093715442E+03 energy without entropy= -0.122037437926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1843238E-02 (-0.2142216E-02)
number of electron 68.9999938 magnetization
augmentation part 4.6262210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8870
0.8870
free energy = -0.122095558680E+03 energy without entropy= -0.122039281423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1627224E-03 (-0.4599714E-04)
number of electron 68.9999938 magnetization
augmentation part 4.6262674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
0.9602 2.0061
free energy = -0.122095395958E+03 energy without entropy= -0.122039118619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.7796294E-05 (-0.5626671E-04)
number of electron 68.9999938 magnetization
augmentation part 4.6267793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
2.1044 0.8938 0.8938
free energy = -0.122095403754E+03 energy without entropy= -0.122039126166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.8551237E-06 (-0.1050971E-04)
number of electron 68.9999938 magnetization
augmentation part 4.6265794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
2.4304 1.0522 1.0522 0.8215
free energy = -0.122095402899E+03 energy without entropy= -0.122039125308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.7330844E-05 (-0.3911856E-05)
number of electron 68.9999938 magnetization
augmentation part 4.6265794 magnetization
free energy = -0.122095410230E+03 energy without entropy= -0.122039132648E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7576 2 -79.4084 3 -79.5957 4 -79.9433 5 -79.8199
6 -79.8461 7 -79.9122 8 -93.6847 9 -93.5251 10 -58.6699
11 -58.7503 12 -40.9611 13 -40.9263 14 -40.8925 15 -41.0257
16 -40.8971 17 -41.1158 18 -43.4269 19 -39.2218 20 -44.1658
21 -44.2225 22 -43.8811
E-fermi : -3.0569 XC(G=0): -2.7146 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1319 2.00000
2 -24.7519 2.00000
3 -24.2214 2.00000
4 -24.0301 2.00000
5 -24.0165 2.00000
6 -23.7193 2.00000
7 -23.5382 2.00000
8 -16.0933 2.00000
9 -15.8770 2.00000
10 -13.5167 2.00000
11 -12.8809 2.00000
12 -12.1661 2.00000
13 -11.6555 2.00000
14 -11.4736 2.00000
15 -11.1526 2.00000
16 -10.7431 2.00000
17 -10.1275 2.00000
18 -9.9437 2.00000
19 -9.8534 2.00000
20 -9.7484 2.00000
21 -8.8027 2.00000
22 -8.3588 2.00000
23 -8.2020 2.00000
24 -7.9305 2.00000
25 -7.6785 2.00000
26 -7.6005 2.00000
27 -7.3001 2.00000
28 -7.0410 2.00000
29 -6.8710 2.00000
30 -6.7108 2.00000
31 -6.5740 2.00000
32 -6.4452 2.00000
33 -6.0376 2.00000
34 -5.9724 2.00000
35 -3.0624 1.04645
36 -0.3256 -0.00000
37 0.7216 -0.00000
38 0.9556 -0.00000
39 0.9817 -0.00000
40 1.2245 -0.00000
41 1.3593 -0.00000
42 1.8518 -0.00000
43 2.0267 -0.00000
44 2.1356 -0.00000
45 2.2944 0.00000
46 2.4129 0.00000
47 2.4359 0.00000
48 2.4728 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1323 2.00000
2 -24.7524 2.00000
3 -24.2220 2.00000
4 -24.0306 2.00000
5 -24.0171 2.00000
6 -23.7199 2.00000
7 -23.5388 2.00000
8 -16.0935 2.00000
9 -15.8772 2.00000
10 -13.5168 2.00000
11 -12.8815 2.00000
12 -12.1671 2.00000
13 -11.6561 2.00000
14 -11.4746 2.00000
15 -11.1530 2.00000
16 -10.7427 2.00000
17 -10.1282 2.00000
18 -9.9546 2.00000
19 -9.8449 2.00000
20 -9.7482 2.00000
21 -8.8028 2.00000
22 -8.3595 2.00000
23 -8.2035 2.00000
24 -7.9304 2.00000
25 -7.6793 2.00000
26 -7.6033 2.00000
27 -7.3005 2.00000
28 -7.0422 2.00000
29 -6.8683 2.00000
30 -6.7113 2.00000
31 -6.5791 2.00000
32 -6.4449 2.00000
33 -6.0339 2.00000
34 -5.9809 2.00000
35 -3.0511 0.95098
36 -0.2719 -0.00000
37 0.4560 -0.00000
38 0.8902 -0.00000
39 1.1484 -0.00000
40 1.2815 -0.00000
41 1.5385 -0.00000
42 1.7108 -0.00000
43 1.8601 -0.00000
44 2.0178 -0.00000
45 2.0791 -0.00000
46 2.3603 0.00000
47 2.4085 0.00000
48 2.5908 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1324 2.00000
2 -24.7524 2.00000
3 -24.2219 2.00000
4 -24.0306 2.00000
5 -24.0170 2.00000
6 -23.7199 2.00000
7 -23.5388 2.00000
8 -16.0936 2.00000
9 -15.8772 2.00000
10 -13.5167 2.00000
11 -12.8819 2.00000
12 -12.1669 2.00000
13 -11.6561 2.00000
14 -11.4745 2.00000
15 -11.1533 2.00000
16 -10.7434 2.00000
17 -10.1281 2.00000
18 -9.9440 2.00000
19 -9.8542 2.00000
20 -9.7488 2.00000
21 -8.8047 2.00000
22 -8.3556 2.00000
23 -8.2017 2.00000
24 -7.9314 2.00000
25 -7.6796 2.00000
26 -7.6055 2.00000
27 -7.2985 2.00000
28 -7.0435 2.00000
29 -6.8720 2.00000
30 -6.7111 2.00000
31 -6.5756 2.00000
32 -6.4472 2.00000
33 -6.0368 2.00000
34 -5.9758 2.00000
35 -3.0637 1.05749
36 -0.1292 -0.00000
37 0.2345 -0.00000
38 1.0039 -0.00000
39 1.1617 -0.00000
40 1.3570 -0.00000
41 1.5039 -0.00000
42 1.7663 -0.00000
43 1.8116 -0.00000
44 1.8879 -0.00000
45 2.0476 -0.00000
46 2.3307 0.00000
47 2.4353 0.00000
48 2.7152 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1324 2.00000
2 -24.7523 2.00000
3 -24.2219 2.00000
4 -24.0306 2.00000
5 -24.0171 2.00000
6 -23.7199 2.00000
7 -23.5387 2.00000
8 -16.0935 2.00000
9 -15.8772 2.00000
10 -13.5170 2.00000
11 -12.8814 2.00000
12 -12.1669 2.00000
13 -11.6561 2.00000
14 -11.4744 2.00000
15 -11.1531 2.00000
16 -10.7435 2.00000
17 -10.1281 2.00000
18 -9.9440 2.00000
19 -9.8540 2.00000
20 -9.7489 2.00000
21 -8.8032 2.00000
22 -8.3591 2.00000
23 -8.2029 2.00000
24 -7.9314 2.00000
25 -7.6801 2.00000
26 -7.6014 2.00000
27 -7.3007 2.00000
28 -7.0419 2.00000
29 -6.8723 2.00000
30 -6.7122 2.00000
31 -6.5750 2.00000
32 -6.4463 2.00000
33 -6.0387 2.00000
34 -5.9730 2.00000
35 -3.0619 1.04236
36 -0.1449 -0.00000
37 0.2724 -0.00000
38 1.0377 -0.00000
39 1.1203 -0.00000
40 1.2056 -0.00000
41 1.4451 -0.00000
42 1.7373 -0.00000
43 1.8701 -0.00000
44 2.0711 -0.00000
45 2.1292 -0.00000
46 2.3814 0.00000
47 2.5428 0.00000
48 2.6214 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1323 2.00000
2 -24.7523 2.00000
3 -24.2218 2.00000
4 -24.0307 2.00000
5 -24.0171 2.00000
6 -23.7199 2.00000
7 -23.5387 2.00000
8 -16.0936 2.00000
9 -15.8771 2.00000
10 -13.5165 2.00000
11 -12.8820 2.00000
12 -12.1669 2.00000
13 -11.6560 2.00000
14 -11.4748 2.00000
15 -11.1530 2.00000
16 -10.7425 2.00000
17 -10.1282 2.00000
18 -9.9542 2.00000
19 -9.8451 2.00000
20 -9.7480 2.00000
21 -8.8042 2.00000
22 -8.3558 2.00000
23 -8.2022 2.00000
24 -7.9305 2.00000
25 -7.6796 2.00000
26 -7.6074 2.00000
27 -7.2982 2.00000
28 -7.0432 2.00000
29 -6.8682 2.00000
30 -6.7102 2.00000
31 -6.5797 2.00000
32 -6.4459 2.00000
33 -6.0325 2.00000
34 -5.9830 2.00000
35 -3.0520 0.95828
36 -0.0809 -0.00000
37 0.3965 -0.00000
38 0.5965 -0.00000
39 0.9515 -0.00000
40 1.3668 -0.00000
41 1.4669 -0.00000
42 1.7847 -0.00000
43 1.9630 -0.00000
44 1.9986 -0.00000
45 2.1631 -0.00000
46 2.3578 0.00000
47 2.4402 0.00000
48 2.7090 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1323 2.00000
2 -24.7523 2.00000
3 -24.2219 2.00000
4 -24.0306 2.00000
5 -24.0171 2.00000
6 -23.7200 2.00000
7 -23.5387 2.00000
8 -16.0936 2.00000
9 -15.8772 2.00000
10 -13.5167 2.00000
11 -12.8817 2.00000
12 -12.1668 2.00000
13 -11.6559 2.00000
14 -11.4747 2.00000
15 -11.1532 2.00000
16 -10.7432 2.00000
17 -10.1282 2.00000
18 -9.9441 2.00000
19 -9.8539 2.00000
20 -9.7486 2.00000
21 -8.8045 2.00000
22 -8.3556 2.00000
23 -8.2016 2.00000
24 -7.9314 2.00000
25 -7.6801 2.00000
26 -7.6057 2.00000
27 -7.2984 2.00000
28 -7.0431 2.00000
29 -6.8719 2.00000
30 -6.7113 2.00000
31 -6.5760 2.00000
32 -6.4472 2.00000
33 -6.0366 2.00000
34 -5.9757 2.00000
35 -3.0626 1.04833
36 0.0052 -0.00000
37 0.3862 -0.00000
38 0.6650 -0.00000
39 0.7663 -0.00000
40 1.3404 -0.00000
41 1.4990 -0.00000
42 1.7451 -0.00000
43 1.9697 -0.00000
44 2.1605 -0.00000
45 2.1833 -0.00000
46 2.2715 0.00000
47 2.4709 0.00000
48 2.6299 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1323 2.00000
2 -24.7523 2.00000
3 -24.2218 2.00000
4 -24.0307 2.00000
5 -24.0171 2.00000
6 -23.7199 2.00000
7 -23.5388 2.00000
8 -16.0936 2.00000
9 -15.8772 2.00000
10 -13.5167 2.00000
11 -12.8815 2.00000
12 -12.1668 2.00000
13 -11.6560 2.00000
14 -11.4749 2.00000
15 -11.1529 2.00000
16 -10.7426 2.00000
17 -10.1283 2.00000
18 -9.9545 2.00000
19 -9.8451 2.00000
20 -9.7479 2.00000
21 -8.8026 2.00000
22 -8.3595 2.00000
23 -8.2035 2.00000
24 -7.9303 2.00000
25 -7.6799 2.00000
26 -7.6032 2.00000
27 -7.3004 2.00000
28 -7.0418 2.00000
29 -6.8679 2.00000
30 -6.7112 2.00000
31 -6.5792 2.00000
32 -6.4451 2.00000
33 -6.0337 2.00000
34 -5.9809 2.00000
35 -3.0506 0.94628
36 -0.1137 -0.00000
37 0.4148 -0.00000
38 0.7129 -0.00000
39 0.9003 -0.00000
40 1.2299 -0.00000
41 1.5274 -0.00000
42 1.8219 -0.00000
43 1.8588 -0.00000
44 2.0251 -0.00000
45 2.1953 -0.00000
46 2.3201 0.00000
47 2.3600 0.00000
48 2.7000 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1319 2.00000
2 -24.7520 2.00000
3 -24.2215 2.00000
4 -24.0304 2.00000
5 -24.0167 2.00000
6 -23.7194 2.00000
7 -23.5383 2.00000
8 -16.0935 2.00000
9 -15.8769 2.00000
10 -13.5161 2.00000
11 -12.8816 2.00000
12 -12.1663 2.00000
13 -11.6554 2.00000
14 -11.4746 2.00000
15 -11.1526 2.00000
16 -10.7418 2.00000
17 -10.1281 2.00000
18 -9.9539 2.00000
19 -9.8448 2.00000
20 -9.7473 2.00000
21 -8.8037 2.00000
22 -8.3551 2.00000
23 -8.2016 2.00000
24 -7.9299 2.00000
25 -7.6794 2.00000
26 -7.6068 2.00000
27 -7.2973 2.00000
28 -7.0425 2.00000
29 -6.8673 2.00000
30 -6.7098 2.00000
31 -6.5792 2.00000
32 -6.4452 2.00000
33 -6.0315 2.00000
34 -5.9821 2.00000
35 -3.0510 0.94983
36 0.0526 -0.00000
37 0.5050 -0.00000
38 0.6979 -0.00000
39 0.8309 -0.00000
40 1.0579 -0.00000
41 1.1300 -0.00000
42 1.3678 -0.00000
43 1.6106 -0.00000
44 2.3312 0.00000
45 2.4277 0.00000
46 2.6098 0.00000
47 2.7756 0.00000
48 2.9296 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
13.686 -16.770 -0.039 0.003 0.056 0.049 -0.004 -0.070
-16.770 20.578 0.049 -0.004 -0.071 -0.062 0.006 0.089
-0.039 0.049 -10.334 -0.048 -0.045 12.775 0.064 0.060
0.003 -0.004 -0.048 -10.258 -0.033 0.064 12.674 0.043
0.056 -0.071 -0.045 -0.033 -10.303 0.060 0.043 12.733
0.049 -0.062 12.775 0.064 0.060 -15.714 -0.086 -0.081
-0.004 0.006 0.064 12.674 0.043 -0.086 -15.578 -0.058
-0.070 0.089 0.060 0.043 12.733 -0.081 -0.058 -15.658
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.132 -0.010 -0.196 0.054 -0.004 -0.080
0.570 0.142 0.125 -0.010 -0.182 0.025 -0.001 -0.038
0.132 0.125 2.414 0.083 0.086 0.379 0.064 0.062
-0.010 -0.010 0.083 2.276 0.068 0.064 0.276 0.046
-0.196 -0.182 0.086 0.068 2.347 0.062 0.046 0.334
0.054 0.025 0.379 0.064 0.062 0.067 0.018 0.017
-0.004 -0.001 0.064 0.276 0.046 0.018 0.038 0.012
-0.080 -0.038 0.062 0.046 0.334 0.017 0.012 0.053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130976
Edisp (eV): -0.46164
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 964.38500 963.94791 -118.01205 528.33879 320.29646 457.49709
Hartree 1954.49439 1982.10189 1081.99401 410.31442 239.72266 383.27345
E(xc) -301.75235 -302.05635 -302.62594 0.15573 0.28474 0.05646
Local -3730.79673 -3777.72992 -1814.27599 -928.43399 -549.43046 -843.56032
n-local -144.57322 -145.65061 -147.48618 1.57576 1.06331 1.47169
augment 36.55423 37.97902 39.22462 -0.62532 -0.70678 0.07976
Kinetic 1199.22726 1219.30907 1238.87007 -11.03619 -11.03486 1.70917
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.18306 -0.12808 -0.06069 -0.07293 -0.01881 -0.10678
-------------------------------------------------------------------------------------
Total -5.61415 -5.19675 -5.34183 0.21627 0.17626 0.42052
in kB -8.99486 -8.32611 -8.55856 0.34650 0.28240 0.67375
external pressure = -8.63 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.158E+03 -.262E+02 0.218E+03 -.174E+03 0.276E+02 -.227E+02 0.159E+02 -.142E+01 -.268E-02 0.472E-02 -.236E-03
0.125E+03 -.279E+03 0.471E+02 -.129E+03 0.314E+03 -.324E+02 0.425E+01 -.355E+02 -.146E+02 -.197E-01 -.607E-02 0.788E-03
-.198E+02 -.228E+02 -.317E+03 0.527E+02 0.198E+02 0.340E+03 -.330E+02 0.309E+01 -.230E+02 -.122E-01 0.388E-02 0.712E-02
-.225E+03 0.436E+02 0.696E+02 0.245E+03 -.655E+02 -.861E+02 -.197E+02 0.220E+02 0.166E+02 0.571E-02 0.932E-02 -.924E-02
0.218E+03 0.664E+02 -.199E+03 -.232E+03 -.322E+02 0.211E+03 0.139E+02 -.341E+02 -.113E+02 -.283E-02 -.299E-02 0.442E-02
-.648E+01 -.842E+02 0.199E+03 0.297E+02 0.106E+03 -.206E+03 -.233E+02 -.220E+02 0.736E+01 -.405E-02 0.274E-02 -.382E-02
-.154E+02 0.276E+03 0.885E+02 -.117E+02 -.301E+03 -.784E+02 0.270E+02 0.248E+02 -.100E+02 0.110E-01 0.173E-02 -.325E-02
0.783E+01 0.852E+02 0.118E+02 -.857E+01 -.856E+02 -.120E+02 0.800E+00 0.366E+00 0.647E-01 -.319E-02 0.448E-02 0.124E-02
-.353E+02 -.184E+02 -.382E+02 0.329E+02 0.202E+02 0.383E+02 0.246E+01 -.189E+01 -.792E-01 -.208E-03 -.123E-02 -.356E-02
-.117E+03 -.179E+03 -.460E+02 0.120E+03 0.185E+03 0.482E+02 -.220E+01 -.676E+01 -.219E+01 0.401E-02 -.470E-02 -.350E-02
0.176E+03 -.733E+01 0.145E+03 -.182E+03 0.705E+01 -.148E+03 0.659E+01 0.133E+00 0.294E+01 -.773E-03 0.421E-02 -.584E-03
0.129E+02 -.681E+02 0.229E+02 -.163E+02 0.719E+02 -.254E+02 0.346E+01 -.369E+01 0.251E+01 0.486E-03 -.691E-03 -.566E-03
-.689E+02 -.322E+02 0.107E+02 0.740E+02 0.331E+02 -.122E+02 -.535E+01 -.971E+00 0.150E+01 0.727E-03 -.970E-03 -.361E-03
-.174E+02 -.322E+02 -.721E+02 0.170E+02 0.327E+02 0.777E+02 0.576E+00 -.396E+00 -.563E+01 0.105E-02 -.380E-03 -.555E-03
0.275E+02 0.498E+02 0.587E+02 -.278E+02 -.543E+02 -.619E+02 0.375E+00 0.451E+01 0.327E+01 -.281E-03 0.910E-03 -.160E-03
0.719E+02 -.580E+00 -.164E+02 -.761E+02 0.447E+00 0.201E+02 0.417E+01 0.178E+00 -.385E+01 0.134E-03 0.772E-03 -.299E-06
0.284E+02 -.525E+02 0.552E+02 -.291E+02 0.572E+02 -.585E+02 0.644E+00 -.468E+01 0.328E+01 -.835E-04 -.195E-03 0.487E-03
0.489E+02 -.133E+02 0.775E+02 -.528E+02 0.995E+01 -.841E+02 0.380E+01 0.326E+01 0.641E+01 -.145E-02 -.729E-03 -.629E-03
-.363E+02 0.173E+02 0.475E+01 0.362E+02 -.173E+02 -.475E+01 0.382E-01 0.226E-01 0.407E-02 0.761E-03 0.108E-02 -.413E-04
0.480E+02 0.964E+02 -.501E+02 -.503E+02 -.104E+03 0.528E+02 0.237E+01 0.766E+01 -.260E+01 -.234E-03 0.171E-02 0.952E-04
-.837E+02 0.424E+02 0.633E+02 0.906E+02 -.439E+02 -.677E+02 -.692E+01 0.151E+01 0.440E+01 -.234E-03 0.332E-03 -.704E-04
0.919E+02 -.190E+02 -.608E+02 -.997E+02 0.200E+02 0.631E+02 0.787E+01 -.101E+01 -.220E+01 -.134E-02 -.301E-03 0.795E-04
-----------------------------------------------------------------------------------------------
0.349E+02 0.274E+02 0.286E+02 0.853E-13 0.114E-12 -.163E-12 -.348E+02 -.275E+02 -.286E+02 -.254E-01 0.176E-01 -.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63893 4.36318 5.13892 0.069133 0.098441 0.013917
4.77185 6.91020 4.96562 0.042079 0.071637 0.125170
5.58957 5.98714 7.33777 -0.069899 0.057633 -0.078794
7.39676 6.34442 5.42755 0.054153 0.071850 0.033502
3.10310 3.52565 5.65729 0.005283 0.086209 -0.102330
3.79105 4.73163 3.37006 -0.027593 -0.032565 0.058278
4.60461 2.15377 3.97256 -0.044589 0.018998 0.014280
4.28929 3.66380 4.53227 0.045231 -0.041971 -0.093563
5.82665 5.89379 5.71195 0.046214 -0.117194 0.009602
7.74120 7.68658 5.85543 0.028534 -0.062532 -0.035577
2.50436 4.64260 2.73191 -0.027774 -0.137547 0.081138
7.06328 8.40397 5.36277 0.098323 0.056860 0.007605
8.78744 7.87608 5.55879 -0.169731 -0.077026 0.033717
7.62995 7.76411 6.94886 0.091662 0.069098 -0.013011
2.44130 3.74615 2.09042 0.060388 0.023406 0.032907
1.69855 4.60587 3.48442 -0.010860 0.038829 -0.013400
2.38922 5.53561 2.10854 -0.054514 0.092540 -0.070784
4.33039 6.49703 4.19800 -0.095299 -0.087912 -0.171375
9.00822 5.45482 5.18849 -0.105863 -0.017043 0.006820
2.85097 2.63594 5.94003 -0.014075 -0.116901 0.057079
5.41558 2.00686 3.46169 0.009782 0.017966 0.001153
4.65218 6.10525 7.57065 0.069417 -0.012775 0.103665
-----------------------------------------------------------------------------------
total drift: 0.009763 -0.028894 0.005862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5570502340 eV
energy without entropy= -122.5007726518 energy(sigma->0) = -122.53829104
d Force = 0.1651105E-02[-0.790E-04, 0.338E-02] d Energy = 0.1654885E-02-0.378E-05
d Force = 0.1402200E+01[ 0.142E+01, 0.138E+01] d Ewald = 0.1402178E+01 0.222E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3282041E-02 (-0.7604410E-01)
number of electron 68.9999940 magnetization
augmentation part 4.6267504 magnetization
free energy = -0.122098684940E+03 energy without entropy= -0.122042406721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1280435E-02 (-0.1512535E-02)
number of electron 68.9999940 magnetization
augmentation part 4.6266106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9503
0.9503
free energy = -0.122099965376E+03 energy without entropy= -0.122043687080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1144191E-03 (-0.3011637E-04)
number of electron 68.9999940 magnetization
augmentation part 4.6268256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
1.0261 2.0212
free energy = -0.122099850956E+03 energy without entropy= -0.122043572455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1297445E-04 (-0.2951195E-04)
number of electron 68.9999940 magnetization
augmentation part 4.6271105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
2.1806 0.9148 0.9148
free energy = -0.122099837982E+03 energy without entropy= -0.122043559382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.7528203E-05 (-0.6624529E-05)
number of electron 68.9999940 magnetization
augmentation part 4.6271105 magnetization
free energy = -0.122099845510E+03 energy without entropy= -0.122043566924E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7591 2 -79.3997 3 -79.5833 4 -79.9508 5 -79.8261
6 -79.8596 7 -79.9220 8 -93.6913 9 -93.5221 10 -58.6548
11 -58.7568 12 -40.9527 13 -40.9337 14 -40.8845 15 -41.0384
16 -40.9087 17 -41.1115 18 -43.3980 19 -39.2146 20 -44.1591
21 -44.2238 22 -43.8843
E-fermi : -3.0494 XC(G=0): -2.7175 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1371 2.00000
2 -24.7601 2.00000
3 -24.2330 2.00000
4 -24.0384 2.00000
5 -24.0209 2.00000
6 -23.7108 2.00000
7 -23.5278 2.00000
8 -16.1036 2.00000
9 -15.8775 2.00000
10 -13.5202 2.00000
11 -12.8791 2.00000
12 -12.1700 2.00000
13 -11.6386 2.00000
14 -11.4756 2.00000
15 -11.1626 2.00000
16 -10.7574 2.00000
17 -10.1338 2.00000
18 -9.9542 2.00000
19 -9.8634 2.00000
20 -9.7468 2.00000
21 -8.8021 2.00000
22 -8.3604 2.00000
23 -8.2079 2.00000
24 -7.9333 2.00000
25 -7.6698 2.00000
26 -7.6032 2.00000
27 -7.2960 2.00000
28 -7.0399 2.00000
29 -6.8771 2.00000
30 -6.7014 2.00000
31 -6.5804 2.00000
32 -6.4387 2.00000
33 -6.0448 2.00000
34 -5.9685 2.00000
35 -3.0548 1.04611
36 -0.3298 -0.00000
37 0.7218 -0.00000
38 0.9519 -0.00000
39 0.9779 -0.00000
40 1.2262 -0.00000
41 1.3531 -0.00000
42 1.8525 -0.00000
43 2.0251 -0.00000
44 2.1357 -0.00000
45 2.2969 0.00000
46 2.4116 0.00000
47 2.4315 0.00000
48 2.4717 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1375 2.00000
2 -24.7605 2.00000
3 -24.2336 2.00000
4 -24.0389 2.00000
5 -24.0215 2.00000
6 -23.7114 2.00000
7 -23.5284 2.00000
8 -16.1039 2.00000
9 -15.8777 2.00000
10 -13.5203 2.00000
11 -12.8797 2.00000
12 -12.1709 2.00000
13 -11.6392 2.00000
14 -11.4767 2.00000
15 -11.1630 2.00000
16 -10.7571 2.00000
17 -10.1345 2.00000
18 -9.9651 2.00000
19 -9.8547 2.00000
20 -9.7468 2.00000
21 -8.8022 2.00000
22 -8.3611 2.00000
23 -8.2093 2.00000
24 -7.9333 2.00000
25 -7.6707 2.00000
26 -7.6059 2.00000
27 -7.2966 2.00000
28 -7.0411 2.00000
29 -6.8743 2.00000
30 -6.7018 2.00000
31 -6.5852 2.00000
32 -6.4386 2.00000
33 -6.0424 2.00000
34 -5.9757 2.00000
35 -3.0436 0.95105
36 -0.2763 -0.00000
37 0.4521 -0.00000
38 0.8933 -0.00000
39 1.1430 -0.00000
40 1.2825 -0.00000
41 1.5327 -0.00000
42 1.7124 -0.00000
43 1.8572 -0.00000
44 2.0211 -0.00000
45 2.0791 -0.00000
46 2.3590 0.00000
47 2.4032 0.00000
48 2.5910 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1376 2.00000
2 -24.7605 2.00000
3 -24.2336 2.00000
4 -24.0388 2.00000
5 -24.0214 2.00000
6 -23.7114 2.00000
7 -23.5284 2.00000
8 -16.1040 2.00000
9 -15.8777 2.00000
10 -13.5202 2.00000
11 -12.8801 2.00000
12 -12.1708 2.00000
13 -11.6392 2.00000
14 -11.4765 2.00000
15 -11.1633 2.00000
16 -10.7577 2.00000
17 -10.1343 2.00000
18 -9.9545 2.00000
19 -9.8641 2.00000
20 -9.7473 2.00000
21 -8.8041 2.00000
22 -8.3571 2.00000
23 -8.2077 2.00000
24 -7.9343 2.00000
25 -7.6708 2.00000
26 -7.6082 2.00000
27 -7.2944 2.00000
28 -7.0423 2.00000
29 -6.8781 2.00000
30 -6.7017 2.00000
31 -6.5819 2.00000
32 -6.4406 2.00000
33 -6.0446 2.00000
34 -5.9714 2.00000
35 -3.0562 1.05750
36 -0.1361 -0.00000
37 0.2387 -0.00000
38 0.9933 -0.00000
39 1.1572 -0.00000
40 1.3583 -0.00000
41 1.5079 -0.00000
42 1.7686 -0.00000
43 1.8048 -0.00000
44 1.8863 -0.00000
45 2.0463 -0.00000
46 2.3315 0.00000
47 2.4325 0.00000
48 2.7154 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1376 2.00000
2 -24.7604 2.00000
3 -24.2335 2.00000
4 -24.0389 2.00000
5 -24.0214 2.00000
6 -23.7113 2.00000
7 -23.5283 2.00000
8 -16.1039 2.00000
9 -15.8777 2.00000
10 -13.5205 2.00000
11 -12.8796 2.00000
12 -12.1708 2.00000
13 -11.6392 2.00000
14 -11.4764 2.00000
15 -11.1632 2.00000
16 -10.7578 2.00000
17 -10.1344 2.00000
18 -9.9546 2.00000
19 -9.8640 2.00000
20 -9.7473 2.00000
21 -8.8026 2.00000
22 -8.3607 2.00000
23 -8.2087 2.00000
24 -7.9342 2.00000
25 -7.6714 2.00000
26 -7.6041 2.00000
27 -7.2966 2.00000
28 -7.0408 2.00000
29 -6.8783 2.00000
30 -6.7028 2.00000
31 -6.5814 2.00000
32 -6.4397 2.00000
33 -6.0459 2.00000
34 -5.9692 2.00000
35 -3.0544 1.04198
36 -0.1482 -0.00000
37 0.2681 -0.00000
38 1.0355 -0.00000
39 1.1163 -0.00000
40 1.2081 -0.00000
41 1.4421 -0.00000
42 1.7340 -0.00000
43 1.8677 -0.00000
44 2.0654 -0.00000
45 2.1322 -0.00000
46 2.3852 0.00000
47 2.5432 0.00000
48 2.6237 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1375 2.00000
2 -24.7604 2.00000
3 -24.2335 2.00000
4 -24.0390 2.00000
5 -24.0214 2.00000
6 -23.7114 2.00000
7 -23.5283 2.00000
8 -16.1039 2.00000
9 -15.8775 2.00000
10 -13.5200 2.00000
11 -12.8802 2.00000
12 -12.1708 2.00000
13 -11.6392 2.00000
14 -11.4768 2.00000
15 -11.1630 2.00000
16 -10.7568 2.00000
17 -10.1345 2.00000
18 -9.9647 2.00000
19 -9.8548 2.00000
20 -9.7467 2.00000
21 -8.8037 2.00000
22 -8.3573 2.00000
23 -8.2081 2.00000
24 -7.9335 2.00000
25 -7.6709 2.00000
26 -7.6100 2.00000
27 -7.2943 2.00000
28 -7.0421 2.00000
29 -6.8742 2.00000
30 -6.7008 2.00000
31 -6.5858 2.00000
32 -6.4396 2.00000
33 -6.0417 2.00000
34 -5.9773 2.00000
35 -3.0445 0.95867
36 -0.0875 -0.00000
37 0.3984 -0.00000
38 0.5941 -0.00000
39 0.9512 -0.00000
40 1.3622 -0.00000
41 1.4652 -0.00000
42 1.7860 -0.00000
43 1.9593 -0.00000
44 1.9968 -0.00000
45 2.1621 -0.00000
46 2.3548 0.00000
47 2.4354 0.00000
48 2.7068 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1375 2.00000
2 -24.7604 2.00000
3 -24.2335 2.00000
4 -24.0389 2.00000
5 -24.0215 2.00000
6 -23.7114 2.00000
7 -23.5282 2.00000
8 -16.1039 2.00000
9 -15.8776 2.00000
10 -13.5201 2.00000
11 -12.8800 2.00000
12 -12.1707 2.00000
13 -11.6390 2.00000
14 -11.4767 2.00000
15 -11.1633 2.00000
16 -10.7576 2.00000
17 -10.1344 2.00000
18 -9.9546 2.00000
19 -9.8639 2.00000
20 -9.7471 2.00000
21 -8.8040 2.00000
22 -8.3570 2.00000
23 -8.2076 2.00000
24 -7.9343 2.00000
25 -7.6713 2.00000
26 -7.6083 2.00000
27 -7.2944 2.00000
28 -7.0420 2.00000
29 -6.8780 2.00000
30 -6.7019 2.00000
31 -6.5823 2.00000
32 -6.4406 2.00000
33 -6.0443 2.00000
34 -5.9714 2.00000
35 -3.0551 1.04827
36 0.0004 -0.00000
37 0.3879 -0.00000
38 0.6590 -0.00000
39 0.7625 -0.00000
40 1.3383 -0.00000
41 1.5013 -0.00000
42 1.7431 -0.00000
43 1.9628 -0.00000
44 2.1543 -0.00000
45 2.1870 -0.00000
46 2.2769 0.00000
47 2.4665 0.00000
48 2.6260 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1375 2.00000
2 -24.7604 2.00000
3 -24.2335 2.00000
4 -24.0390 2.00000
5 -24.0214 2.00000
6 -23.7114 2.00000
7 -23.5284 2.00000
8 -16.1040 2.00000
9 -15.8776 2.00000
10 -13.5202 2.00000
11 -12.8797 2.00000
12 -12.1707 2.00000
13 -11.6391 2.00000
14 -11.4770 2.00000
15 -11.1628 2.00000
16 -10.7569 2.00000
17 -10.1346 2.00000
18 -9.9650 2.00000
19 -9.8548 2.00000
20 -9.7466 2.00000
21 -8.8021 2.00000
22 -8.3612 2.00000
23 -8.2093 2.00000
24 -7.9332 2.00000
25 -7.6712 2.00000
26 -7.6058 2.00000
27 -7.2964 2.00000
28 -7.0408 2.00000
29 -6.8739 2.00000
30 -6.7018 2.00000
31 -6.5854 2.00000
32 -6.4388 2.00000
33 -6.0422 2.00000
34 -5.9758 2.00000
35 -3.0430 0.94625
36 -0.1174 -0.00000
37 0.4104 -0.00000
38 0.7089 -0.00000
39 0.9015 -0.00000
40 1.2285 -0.00000
41 1.5201 -0.00000
42 1.8231 -0.00000
43 1.8615 -0.00000
44 2.0318 -0.00000
45 2.1962 -0.00000
46 2.3183 0.00000
47 2.3535 0.00000
48 2.6960 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1371 2.00000
2 -24.7601 2.00000
3 -24.2331 2.00000
4 -24.0387 2.00000
5 -24.0210 2.00000
6 -23.7109 2.00000
7 -23.5279 2.00000
8 -16.1038 2.00000
9 -15.8774 2.00000
10 -13.5196 2.00000
11 -12.8798 2.00000
12 -12.1702 2.00000
13 -11.6385 2.00000
14 -11.4766 2.00000
15 -11.1626 2.00000
16 -10.7561 2.00000
17 -10.1344 2.00000
18 -9.9643 2.00000
19 -9.8545 2.00000
20 -9.7460 2.00000
21 -8.8032 2.00000
22 -8.3565 2.00000
23 -8.2076 2.00000
24 -7.9329 2.00000
25 -7.6707 2.00000
26 -7.6094 2.00000
27 -7.2934 2.00000
28 -7.0415 2.00000
29 -6.8733 2.00000
30 -6.7004 2.00000
31 -6.5853 2.00000
32 -6.4388 2.00000
33 -6.0406 2.00000
34 -5.9764 2.00000
35 -3.0435 0.95016
36 0.0470 -0.00000
37 0.5049 -0.00000
38 0.6984 -0.00000
39 0.8261 -0.00000
40 1.0562 -0.00000
41 1.1233 -0.00000
42 1.3696 -0.00000
43 1.6106 -0.00000
44 2.3269 0.00000
45 2.4255 0.00000
46 2.6153 0.00000
47 2.7778 0.00000
48 2.9292 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
13.686 -16.770 -0.039 0.003 0.055 0.049 -0.004 -0.069
-16.770 20.579 0.050 -0.004 -0.070 -0.063 0.005 0.089
-0.039 0.050 -10.334 -0.048 -0.045 12.776 0.064 0.060
0.003 -0.004 -0.048 -10.259 -0.032 0.064 12.675 0.043
0.055 -0.070 -0.045 -0.032 -10.302 0.060 0.043 12.733
0.049 -0.063 12.776 0.064 0.060 -15.715 -0.086 -0.080
-0.004 0.005 0.064 12.675 0.043 -0.086 -15.579 -0.058
-0.069 0.089 0.060 0.043 12.733 -0.080 -0.058 -15.658
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.134 -0.010 -0.194 0.054 -0.004 -0.079
0.570 0.142 0.126 -0.010 -0.181 0.025 -0.001 -0.037
0.134 0.126 2.416 0.084 0.085 0.379 0.064 0.062
-0.010 -0.010 0.084 2.276 0.067 0.064 0.276 0.046
-0.194 -0.181 0.085 0.067 2.345 0.062 0.046 0.334
0.054 0.025 0.379 0.064 0.062 0.067 0.018 0.017
-0.004 -0.001 0.064 0.276 0.046 0.018 0.038 0.012
-0.079 -0.037 0.062 0.046 0.334 0.017 0.012 0.053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130986
Edisp (eV): -0.46105
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 963.23298 965.06384 -118.33702 527.06515 320.97855 455.41973
Hartree 1954.15697 1982.63680 1081.35230 409.33762 240.43095 382.22091
E(xc) -301.75945 -302.06926 -302.63196 0.15944 0.28325 0.05439
Local -3729.35847 -3779.46760 -1813.13276 -926.07594 -550.96648 -840.66647
n-local -144.70882 -145.59658 -147.52685 1.51009 1.07160 1.45784
augment 36.56525 37.98709 39.21491 -0.63097 -0.69666 0.09182
Kinetic 1199.37597 1219.48078 1238.78244 -11.16700 -10.90671 1.90767
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.18546 -0.13209 -0.06153 -0.07403 -0.01964 -0.10670
-------------------------------------------------------------------------------------
Total -5.65071 -5.06669 -5.31014 0.12436 0.17486 0.37919
in kB -9.05344 -8.11773 -8.50779 0.19925 0.28015 0.60753
external pressure = -8.56 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.158E+03 -.260E+02 0.217E+03 -.174E+03 0.273E+02 -.226E+02 0.160E+02 -.140E+01 -.251E-02 0.485E-02 -.952E-03
0.126E+03 -.279E+03 0.466E+02 -.130E+03 0.314E+03 -.317E+02 0.456E+01 -.354E+02 -.149E+02 -.985E-02 -.264E-02 0.441E-02
-.200E+02 -.234E+02 -.316E+03 0.530E+02 0.208E+02 0.339E+03 -.330E+02 0.270E+01 -.230E+02 -.149E-01 -.544E-02 0.239E-02
-.224E+03 0.436E+02 0.699E+02 0.244E+03 -.658E+02 -.866E+02 -.195E+02 0.221E+02 0.167E+02 0.101E-01 0.172E-01 -.611E-02
0.218E+03 0.668E+02 -.199E+03 -.232E+03 -.328E+02 0.210E+03 0.139E+02 -.341E+02 -.110E+02 -.397E-03 -.450E-03 -.430E-02
-.658E+01 -.842E+02 0.199E+03 0.298E+02 0.106E+03 -.206E+03 -.233E+02 -.220E+02 0.738E+01 -.683E-02 -.103E-01 -.532E-02
-.159E+02 0.277E+03 0.883E+02 -.110E+02 -.302E+03 -.782E+02 0.269E+02 0.251E+02 -.101E+02 0.987E-03 0.542E-02 -.587E-02
0.719E+01 0.850E+02 0.119E+02 -.804E+01 -.855E+02 -.120E+02 0.977E+00 0.468E+00 0.169E+00 -.504E-02 -.213E-02 -.399E-02
-.359E+02 -.185E+02 -.382E+02 0.334E+02 0.203E+02 0.383E+02 0.261E+01 -.177E+01 -.184E-01 -.583E-02 -.206E-02 -.417E-02
-.118E+03 -.179E+03 -.460E+02 0.120E+03 0.186E+03 0.482E+02 -.224E+01 -.674E+01 -.218E+01 0.619E-02 -.130E-02 -.389E-02
0.176E+03 -.745E+01 0.145E+03 -.182E+03 0.721E+01 -.148E+03 0.661E+01 0.149E+00 0.294E+01 -.175E-02 -.350E-02 -.879E-03
0.129E+02 -.683E+02 0.228E+02 -.162E+02 0.720E+02 -.252E+02 0.345E+01 -.371E+01 0.249E+01 0.131E-02 -.166E-02 -.344E-03
-.691E+02 -.321E+02 0.108E+02 0.743E+02 0.330E+02 -.123E+02 -.539E+01 -.957E+00 0.151E+01 -.105E-02 -.985E-03 0.740E-05
-.175E+02 -.323E+02 -.721E+02 0.170E+02 0.328E+02 0.777E+02 0.572E+00 -.416E+00 -.564E+01 0.135E-02 -.549E-03 -.209E-02
0.275E+02 0.499E+02 0.587E+02 -.279E+02 -.543E+02 -.619E+02 0.380E+00 0.453E+01 0.327E+01 0.294E-03 0.360E-03 0.357E-03
0.719E+02 -.626E+00 -.164E+02 -.761E+02 0.499E+00 0.202E+02 0.418E+01 0.174E+00 -.386E+01 0.841E-03 -.441E-03 -.658E-03
0.283E+02 -.525E+02 0.551E+02 -.290E+02 0.572E+02 -.584E+02 0.632E+00 -.467E+01 0.327E+01 -.170E-03 -.116E-02 0.216E-03
0.483E+02 -.135E+02 0.777E+02 -.521E+02 0.102E+02 -.842E+02 0.372E+01 0.322E+01 0.639E+01 -.104E-03 -.313E-03 0.403E-03
-.363E+02 0.176E+02 0.479E+01 0.362E+02 -.176E+02 -.479E+01 0.375E-01 0.217E-01 0.424E-02 0.172E-02 0.198E-03 -.464E-03
0.478E+02 0.962E+02 -.506E+02 -.501E+02 -.104E+03 0.533E+02 0.235E+01 0.762E+01 -.265E+01 -.358E-03 -.247E-03 -.109E-03
-.838E+02 0.419E+02 0.633E+02 0.907E+02 -.434E+02 -.677E+02 -.691E+01 0.146E+01 0.440E+01 -.196E-02 0.908E-03 -.551E-04
0.920E+02 -.182E+02 -.608E+02 -.999E+02 0.192E+02 0.632E+02 0.791E+01 -.951E+00 -.221E+01 -.712E-03 -.158E-02 0.108E-03
-----------------------------------------------------------------------------------------------
0.341E+02 0.272E+02 0.285E+02 -.284E-13 0.604E-13 -.711E-13 -.341E+02 -.272E+02 -.284E+02 -.287E-01 -.582E-02 -.313E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63970 4.36557 5.13959 0.003392 0.014655 -0.042772
4.76770 6.91106 4.97030 -0.012110 0.017528 0.017049
5.58714 5.99040 7.33850 0.000453 0.038895 -0.109119
7.39619 6.34904 5.42655 -0.030444 -0.035643 0.018049
3.10441 3.52478 5.65542 -0.026807 0.038273 -0.073644
3.79030 4.72984 3.36975 -0.024411 -0.014085 0.038688
4.60803 2.15379 3.97258 -0.012233 -0.001171 -0.012440
4.28908 3.66275 4.52995 0.119618 0.005867 -0.016504
5.82550 5.89403 5.71203 0.069574 -0.035852 0.058306
7.74361 7.68629 5.85368 0.003663 0.005668 0.003865
2.50349 4.64166 2.73220 -0.017144 -0.086586 0.052393
7.06828 8.40848 5.36514 0.090016 0.057063 -0.017113
8.78846 7.87192 5.55750 -0.105027 -0.053209 0.014785
7.63346 7.76689 6.94637 0.094049 0.056719 0.017724
2.43971 3.74562 2.09160 0.058882 0.005656 0.015258
1.69823 4.60587 3.48416 -0.026392 0.039779 0.004865
2.38983 5.53590 2.10838 -0.055773 0.059809 -0.053253
4.33068 6.49825 4.19680 -0.046574 -0.036732 -0.080389
8.99792 5.44374 5.18679 -0.104660 -0.013343 0.007837
2.85315 2.63596 5.94481 0.005312 -0.069766 0.037302
5.41974 2.01200 3.46049 -0.007705 0.010651 0.010270
4.64983 6.10057 7.57142 0.024324 -0.004175 0.108843
-----------------------------------------------------------------------------------
total drift: 0.000448 -0.019558 0.005732
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5608975874 eV
energy without entropy= -122.5046190012 energy(sigma->0) = -122.54213806
d Force = 0.3834699E-02[ 0.275E-02, 0.492E-02] d Energy = 0.3847353E-02-0.127E-04
d Force = 0.3610518E+00[ 0.376E+00, 0.346E+00] d Ewald = 0.3610594E+00-0.756E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003847 1 .order -0.003835 -0.004917 -0.002752
(g-gl).g = 0.155E-01 g.g = 0.156E-01 gl.gl = 0.228E-01
g(Force) = 0.156E-01 g(Stress)= 0.000E+00 ortho =-0.278E-03
gamma = 0.67827
trial = 0.31826
opt step = 0.72293 (harmonic = 0.72293) maximal distance =0.01166516
next E = -122.562635 (d E = -0.00558)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5517752E-03 (-0.1227616E+00)
number of electron 68.9999944 magnetization
augmentation part 4.6272835 magnetization
free energy = -0.122100389757E+03 energy without entropy= -0.122044110228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2078584E-02 (-0.2455262E-02)
number of electron 68.9999944 magnetization
augmentation part 4.6271203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9461
0.9461
free energy = -0.122102468342E+03 energy without entropy= -0.122046188720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1928431E-03 (-0.4738126E-04)
number of electron 68.9999944 magnetization
augmentation part 4.6273686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
1.0225 2.0497
free energy = -0.122102275499E+03 energy without entropy= -0.122045995648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3048356E-04 (-0.5178429E-04)
number of electron 68.9999944 magnetization
augmentation part 4.6277300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
2.1813 0.8932 0.8932
free energy = -0.122102245015E+03 energy without entropy= -0.122045965088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1058247E-04 (-0.1159563E-04)
number of electron 68.9999944 magnetization
augmentation part 4.6276288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
2.3447 0.8600 1.0125 1.0125
free energy = -0.122102255598E+03 energy without entropy= -0.122045975706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6856587E-05 (-0.3570026E-05)
number of electron 68.9999944 magnetization
augmentation part 4.6276288 magnetization
free energy = -0.122102262454E+03 energy without entropy= -0.122045982591E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7558 2 -79.3954 3 -79.5678 4 -79.9527 5 -79.8313
6 -79.8750 7 -79.9379 8 -93.7014 9 -93.5176 10 -58.6389
11 -58.7667 12 -40.9390 13 -40.9402 14 -40.8717 15 -41.0572
16 -40.9256 17 -41.1073 18 -43.3595 19 -39.2047 20 -44.1509
21 -44.2275 22 -43.8849
E-fermi : -3.0392 XC(G=0): -2.7183 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1439 2.00000
2 -24.7693 2.00000
3 -24.2490 2.00000
4 -24.0465 2.00000
5 -24.0266 2.00000
6 -23.6995 2.00000
7 -23.5138 2.00000
8 -16.1180 2.00000
9 -15.8763 2.00000
10 -13.5247 2.00000
11 -12.8763 2.00000
12 -12.1761 2.00000
13 -11.6184 2.00000
14 -11.4760 2.00000
15 -11.1754 2.00000
16 -10.7735 2.00000
17 -10.1424 2.00000
18 -9.9672 2.00000
19 -9.8761 2.00000
20 -9.7426 2.00000
21 -8.8011 2.00000
22 -8.3625 2.00000
23 -8.2176 2.00000
24 -7.9369 2.00000
25 -7.6584 2.00000
26 -7.6070 2.00000
27 -7.2888 2.00000
28 -7.0381 2.00000
29 -6.8858 2.00000
30 -6.6898 2.00000
31 -6.5885 2.00000
32 -6.4293 2.00000
33 -6.0560 2.00000
34 -5.9588 2.00000
35 -3.0446 1.04568
36 -0.3342 -0.00000
37 0.7227 -0.00000
38 0.9472 -0.00000
39 0.9754 -0.00000
40 1.2294 -0.00000
41 1.3470 -0.00000
42 1.8546 -0.00000
43 2.0247 -0.00000
44 2.1364 -0.00000
45 2.3010 0.00000
46 2.4063 0.00000
47 2.4334 0.00000
48 2.4719 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1442 2.00000
2 -24.7698 2.00000
3 -24.2497 2.00000
4 -24.0470 2.00000
5 -24.0272 2.00000
6 -23.7001 2.00000
7 -23.5144 2.00000
8 -16.1183 2.00000
9 -15.8765 2.00000
10 -13.5249 2.00000
11 -12.8769 2.00000
12 -12.1771 2.00000
13 -11.6191 2.00000
14 -11.4771 2.00000
15 -11.1757 2.00000
16 -10.7731 2.00000
17 -10.1432 2.00000
18 -9.9780 2.00000
19 -9.8672 2.00000
20 -9.7429 2.00000
21 -8.8012 2.00000
22 -8.3632 2.00000
23 -8.2189 2.00000
24 -7.9369 2.00000
25 -7.6593 2.00000
26 -7.6095 2.00000
27 -7.2896 2.00000
28 -7.0394 2.00000
29 -6.8828 2.00000
30 -6.6902 2.00000
31 -6.5932 2.00000
32 -6.4295 2.00000
33 -6.0550 2.00000
34 -5.9646 2.00000
35 -3.0334 0.95114
36 -0.2812 -0.00000
37 0.4494 -0.00000
38 0.8978 -0.00000
39 1.1369 -0.00000
40 1.2845 -0.00000
41 1.5269 -0.00000
42 1.7155 -0.00000
43 1.8558 -0.00000
44 2.0255 -0.00000
45 2.0815 -0.00000
46 2.3572 0.00000
47 2.3996 0.00000
48 2.5916 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1444 2.00000
2 -24.7698 2.00000
3 -24.2496 2.00000
4 -24.0469 2.00000
5 -24.0270 2.00000
6 -23.7001 2.00000
7 -23.5144 2.00000
8 -16.1184 2.00000
9 -15.8765 2.00000
10 -13.5248 2.00000
11 -12.8773 2.00000
12 -12.1770 2.00000
13 -11.6190 2.00000
14 -11.4768 2.00000
15 -11.1761 2.00000
16 -10.7738 2.00000
17 -10.1429 2.00000
18 -9.9675 2.00000
19 -9.8768 2.00000
20 -9.7432 2.00000
21 -8.8031 2.00000
22 -8.3588 2.00000
23 -8.2176 2.00000
24 -7.9380 2.00000
25 -7.6592 2.00000
26 -7.6119 2.00000
27 -7.2874 2.00000
28 -7.0404 2.00000
29 -6.8869 2.00000
30 -6.6902 2.00000
31 -6.5900 2.00000
32 -6.4312 2.00000
33 -6.0564 2.00000
34 -5.9611 2.00000
35 -3.0460 1.05750
36 -0.1434 -0.00000
37 0.2444 -0.00000
38 0.9820 -0.00000
39 1.1518 -0.00000
40 1.3602 -0.00000
41 1.5142 -0.00000
42 1.7721 -0.00000
43 1.8001 -0.00000
44 1.8853 -0.00000
45 2.0460 -0.00000
46 2.3340 0.00000
47 2.4315 0.00000
48 2.7173 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1444 2.00000
2 -24.7697 2.00000
3 -24.2495 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1443 2.00000
2 -24.7697 2.00000
3 -24.2495 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1443 2.00000
2 -24.7697 2.00000
3 -24.2495 2.00000
4 -24.0471 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.7693 2.00000
3 -24.2491 2.00000
4 -24.0468 2.00000
5 -24.0266 2.00000
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48 2.9282 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
13.686 -16.770 -0.040 0.003 0.055 0.050 -0.004 -0.069
-16.770 20.578 0.050 -0.004 -0.070 -0.064 0.005 0.088
-0.040 0.050 -10.334 -0.048 -0.045 12.776 0.064 0.060
0.003 -0.004 -0.048 -10.258 -0.032 0.064 12.674 0.043
0.055 -0.070 -0.045 -0.032 -10.301 0.060 0.043 12.731
0.050 -0.064 12.776 0.064 0.060 -15.715 -0.086 -0.080
-0.004 0.005 0.064 12.674 0.043 -0.086 -15.578 -0.058
-0.069 0.088 0.060 0.043 12.731 -0.080 -0.058 -15.655
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.137 -0.008 -0.191 0.056 -0.003 -0.078
0.569 0.141 0.128 -0.009 -0.179 0.026 -0.001 -0.037
0.137 0.128 2.417 0.084 0.084 0.380 0.064 0.061
-0.008 -0.009 0.084 2.275 0.066 0.064 0.276 0.046
-0.191 -0.179 0.084 0.066 2.343 0.061 0.046 0.333
0.056 0.026 0.380 0.064 0.061 0.067 0.018 0.017
-0.003 -0.001 0.064 0.276 0.046 0.018 0.038 0.012
-0.078 -0.037 0.061 0.046 0.333 0.017 0.012 0.053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130984
Edisp (eV): -0.46031
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 961.74846 966.47228 -118.76226 525.46663 321.84254 452.78795
Hartree 1953.67049 1983.30476 1080.51239 408.08773 241.31839 380.88981
E(xc) -301.76952 -302.08602 -302.64023 0.16416 0.28119 0.05187
Local -3727.46772 -3781.66279 -1811.67425 -923.07747 -552.89490 -837.00350
n-local -144.85781 -145.52117 -147.56742 1.42576 1.08061 1.44636
augment 36.57344 37.99181 39.19631 -0.63804 -0.68414 0.10713
Kinetic 1199.55289 1219.67995 1238.65384 -11.33032 -10.74569 2.15987
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.18846 -0.13710 -0.06259 -0.07538 -0.02067 -0.10659
-------------------------------------------------------------------------------------
Total -5.70791 -4.92796 -5.31388 0.02308 0.17734 0.33292
in kB -9.14509 -7.89547 -8.51378 0.03698 0.28413 0.53339
external pressure = -8.52 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.159E+03 -.258E+02 0.217E+03 -.175E+03 0.270E+02 -.225E+02 0.161E+02 -.138E+01 0.120E-02 0.437E-02 -.865E-03
0.127E+03 -.278E+03 0.459E+02 -.132E+03 0.314E+03 -.308E+02 0.495E+01 -.353E+02 -.152E+02 -.124E-01 -.102E-01 0.770E-02
-.202E+02 -.243E+02 -.316E+03 0.533E+02 0.221E+02 0.339E+03 -.330E+02 0.220E+01 -.229E+02 -.164E-01 -.530E-02 0.305E-02
-.223E+03 0.437E+02 0.704E+02 0.242E+03 -.661E+02 -.872E+02 -.193E+02 0.222E+02 0.168E+02 0.794E-02 0.664E-02 -.102E-01
0.218E+03 0.674E+02 -.199E+03 -.232E+03 -.335E+02 0.210E+03 0.140E+02 -.340E+02 -.108E+02 0.102E-02 -.219E-03 -.647E-02
-.671E+01 -.843E+02 0.199E+03 0.299E+02 0.106E+03 -.207E+03 -.232E+02 -.221E+02 0.741E+01 -.520E-02 -.114E-01 -.625E-02
-.166E+02 0.277E+03 0.882E+02 -.102E+02 -.302E+03 -.780E+02 0.268E+02 0.254E+02 -.102E+02 0.518E-02 0.700E-02 -.638E-02
0.639E+01 0.848E+02 0.119E+02 -.736E+01 -.853E+02 -.121E+02 0.120E+01 0.586E+00 0.299E+00 -.417E-02 -.936E-04 -.307E-02
-.367E+02 -.187E+02 -.383E+02 0.340E+02 0.204E+02 0.383E+02 0.277E+01 -.162E+01 0.603E-01 -.112E-02 -.923E-02 -.420E-02
-.118E+03 -.179E+03 -.461E+02 0.120E+03 0.186E+03 0.483E+02 -.230E+01 -.671E+01 -.215E+01 0.594E-02 -.625E-02 -.582E-02
0.176E+03 -.761E+01 0.145E+03 -.183E+03 0.742E+01 -.148E+03 0.664E+01 0.167E+00 0.293E+01 0.106E-02 -.445E-02 -.362E-03
0.128E+02 -.685E+02 0.225E+02 -.161E+02 0.722E+02 -.250E+02 0.343E+01 -.375E+01 0.246E+01 0.774E-03 -.264E-03 -.112E-02
-.694E+02 -.319E+02 0.108E+02 0.748E+02 0.328E+02 -.124E+02 -.543E+01 -.938E+00 0.152E+01 0.249E-03 -.109E-02 -.665E-03
-.175E+02 -.324E+02 -.721E+02 0.171E+02 0.329E+02 0.778E+02 0.568E+00 -.443E+00 -.565E+01 0.130E-02 -.517E-03 -.587E-03
0.276E+02 0.499E+02 0.587E+02 -.280E+02 -.544E+02 -.619E+02 0.387E+00 0.454E+01 0.328E+01 0.408E-03 0.118E-03 0.289E-03
0.720E+02 -.686E+00 -.164E+02 -.762E+02 0.566E+00 0.203E+02 0.420E+01 0.169E+00 -.387E+01 0.100E-02 -.774E-03 -.728E-03
0.282E+02 -.525E+02 0.551E+02 -.289E+02 0.571E+02 -.584E+02 0.618E+00 -.465E+01 0.326E+01 0.122E-03 -.141E-02 0.135E-03
0.476E+02 -.137E+02 0.779E+02 -.512E+02 0.106E+02 -.842E+02 0.362E+01 0.317E+01 0.635E+01 -.215E-02 -.300E-02 -.280E-02
-.363E+02 0.179E+02 0.482E+01 0.362E+02 -.180E+02 -.482E+01 0.369E-01 0.209E-01 0.450E-02 0.869E-03 -.174E-03 -.655E-03
0.475E+02 0.958E+02 -.513E+02 -.498E+02 -.103E+03 0.540E+02 0.233E+01 0.756E+01 -.271E+01 0.216E-03 0.124E-02 -.608E-03
-.839E+02 0.414E+02 0.635E+02 0.907E+02 -.428E+02 -.678E+02 -.690E+01 0.141E+01 0.440E+01 -.104E-02 0.119E-02 -.528E-03
0.922E+02 -.173E+02 -.609E+02 -.100E+03 0.182E+02 0.633E+02 0.795E+01 -.872E+00 -.222E+01 -.113E-02 -.176E-02 0.331E-03
-----------------------------------------------------------------------------------------------
0.331E+02 0.268E+02 0.283E+02 0.284E-13 -.185E-12 0.128E-12 -.331E+02 -.268E+02 -.282E+02 -.163E-01 -.355E-01 -.398E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64067 4.36862 5.14045 -0.078080 -0.093293 -0.116111
4.76242 6.91216 4.97626 -0.072743 -0.053812 -0.129198
5.58406 5.99455 7.33942 0.085966 0.011756 -0.147836
7.39546 6.35492 5.42528 -0.132862 -0.172036 -0.005020
3.10608 3.52368 5.65304 -0.070309 -0.019875 -0.034244
3.78934 4.72757 3.36936 -0.019688 0.010778 0.012059
4.61237 2.15380 3.97261 0.029665 -0.025736 -0.049435
4.28881 3.66142 4.52700 0.212626 0.061813 0.083554
5.82403 5.89434 5.71213 0.092774 0.070515 0.125232
7.74669 7.68592 5.85145 -0.029840 0.092814 0.055219
2.50239 4.64046 2.73256 -0.004710 -0.022269 0.017507
7.07465 8.41421 5.36815 0.082666 0.054780 -0.046429
8.78976 7.86663 5.55586 -0.025800 -0.022929 -0.008453
7.63792 7.77043 6.94321 0.097527 0.041470 0.053148
2.43770 3.74495 2.09311 0.056653 -0.016131 -0.006949
1.69782 4.60587 3.48383 -0.046164 0.041631 0.027745
2.39061 5.53628 2.10816 -0.058130 0.019002 -0.031312
4.33104 6.49981 4.19527 0.015203 0.031168 0.041031
8.98483 5.42965 5.18462 -0.103477 -0.007361 0.009169
2.85592 2.63598 5.95090 0.029400 -0.010347 0.011835
5.42503 2.01853 3.45897 -0.031756 0.002448 0.023575
4.64685 6.09463 7.57240 -0.028921 0.005614 0.114913
-----------------------------------------------------------------------------------
total drift: -0.005198 -0.022317 0.006773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5625693914 eV
energy without entropy= -122.5062895279 energy(sigma->0) = -122.54380944
d Force = 0.1689762E-02[-0.120E-03, 0.350E-02] d Energy = 0.1671804E-02 0.180E-04
d Force = 0.5013211E+00[ 0.525E+00, 0.478E+00] d Ewald = 0.5013383E+00-0.172E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3481640E-02 (-0.8759970E-01)
number of electron 68.9999948 magnetization
augmentation part 4.6282921 magnetization
free energy = -0.122105737238E+03 energy without entropy= -0.122049456411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1319657E-02 (-0.1559821E-02)
number of electron 68.9999948 magnetization
augmentation part 4.6277132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
0.9773
free energy = -0.122107056895E+03 energy without entropy= -0.122050775930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1081073E-03 (-0.3312420E-04)
number of electron 68.9999948 magnetization
augmentation part 4.6280899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
0.9630 2.2657
free energy = -0.122106948788E+03 energy without entropy= -0.122050667461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1031399E-04 (-0.3336265E-04)
number of electron 68.9999948 magnetization
augmentation part 4.6284125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
2.2668 0.9074 0.9074
free energy = -0.122106938474E+03 energy without entropy= -0.122050656766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8427500E-05 (-0.7130803E-05)
number of electron 68.9999948 magnetization
augmentation part 4.6284125 magnetization
free energy = -0.122106946901E+03 energy without entropy= -0.122050665229E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7613 2 -79.3729 3 -79.5837 4 -79.9725 5 -79.8170
6 -79.8680 7 -79.9330 8 -93.6924 9 -93.5203 10 -58.6422
11 -58.7648 12 -40.9534 13 -40.9613 14 -40.8858 15 -41.0628
16 -40.9246 17 -41.0840 18 -43.3515 19 -39.2053 20 -44.1293
21 -44.2367 22 -43.8728
E-fermi : -3.0366 XC(G=0): -2.7289 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1418 2.00000
2 -24.7755 2.00000
3 -24.2455 2.00000
4 -24.0537 2.00000
5 -24.0125 2.00000
6 -23.7008 2.00000
7 -23.5033 2.00000
8 -16.1150 2.00000
9 -15.8988 2.00000
10 -13.5220 2.00000
11 -12.8791 2.00000
12 -12.1611 2.00000
13 -11.6070 2.00000
14 -11.4915 2.00000
15 -11.1766 2.00000
16 -10.7886 2.00000
17 -10.1360 2.00000
18 -9.9714 2.00000
19 -9.8823 2.00000
20 -9.7491 2.00000
21 -8.7979 2.00000
22 -8.3615 2.00000
23 -8.2193 2.00000
24 -7.9231 2.00000
25 -7.6536 2.00000
26 -7.6013 2.00000
27 -7.3019 2.00000
28 -7.0353 2.00000
29 -6.8788 2.00000
30 -6.6888 2.00000
31 -6.5788 2.00000
32 -6.4310 2.00000
33 -6.0540 2.00000
34 -5.9715 2.00000
35 -3.0420 1.04517
36 -0.3346 -0.00000
37 0.7153 -0.00000
38 0.9461 -0.00000
39 0.9695 -0.00000
40 1.2258 -0.00000
41 1.3399 -0.00000
42 1.8540 -0.00000
43 2.0075 -0.00000
44 2.1313 -0.00000
45 2.2928 0.00000
46 2.4067 0.00000
47 2.4296 0.00000
48 2.4622 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1422 2.00000
2 -24.7760 2.00000
3 -24.2462 2.00000
4 -24.0542 2.00000
5 -24.0130 2.00000
6 -23.7014 2.00000
7 -23.5039 2.00000
8 -16.1152 2.00000
9 -15.8990 2.00000
10 -13.5222 2.00000
11 -12.8797 2.00000
12 -12.1620 2.00000
13 -11.6077 2.00000
14 -11.4925 2.00000
15 -11.1769 2.00000
16 -10.7883 2.00000
17 -10.1371 2.00000
18 -9.9818 2.00000
19 -9.8735 2.00000
20 -9.7493 2.00000
21 -8.7980 2.00000
22 -8.3622 2.00000
23 -8.2206 2.00000
24 -7.9231 2.00000
25 -7.6544 2.00000
26 -7.6040 2.00000
27 -7.3026 2.00000
28 -7.0365 2.00000
29 -6.8760 2.00000
30 -6.6895 2.00000
31 -6.5834 2.00000
32 -6.4307 2.00000
33 -6.0519 2.00000
34 -5.9785 2.00000
35 -3.0309 0.95134
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1422 2.00000
2 -24.7759 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1422 2.00000
2 -24.7759 2.00000
3 -24.2460 2.00000
4 -24.0543 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1418 2.00000
2 -24.7756 2.00000
3 -24.2457 2.00000
4 -24.0540 2.00000
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6 -23.7008 2.00000
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31 -6.5834 2.00000
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44 2.3213 0.00000
45 2.4205 0.00000
46 2.6179 0.00000
47 2.7728 0.00000
48 2.9209 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
13.687 -16.771 -0.039 0.003 0.055 0.049 -0.004 -0.069
-16.771 20.580 0.050 -0.004 -0.070 -0.063 0.005 0.088
-0.039 0.050 -10.335 -0.048 -0.045 12.777 0.064 0.060
0.003 -0.004 -0.048 -10.260 -0.033 0.064 12.676 0.044
0.055 -0.070 -0.045 -0.033 -10.302 0.060 0.044 12.733
0.049 -0.063 12.777 0.064 0.060 -15.716 -0.086 -0.081
-0.004 0.005 0.064 12.676 0.044 -0.086 -15.581 -0.058
-0.069 0.088 0.060 0.044 12.733 -0.081 -0.058 -15.657
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.135 -0.008 -0.191 0.055 -0.003 -0.078
0.570 0.141 0.126 -0.009 -0.179 0.025 -0.001 -0.037
0.135 0.126 2.417 0.084 0.084 0.380 0.064 0.062
-0.008 -0.009 0.084 2.276 0.066 0.065 0.277 0.046
-0.191 -0.179 0.084 0.066 2.345 0.062 0.046 0.333
0.055 0.025 0.380 0.065 0.062 0.067 0.018 0.017
-0.003 -0.001 0.064 0.277 0.046 0.018 0.038 0.012
-0.078 -0.037 0.062 0.046 0.333 0.017 0.012 0.053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130991
Edisp (eV): -0.45971
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 962.38242 965.69443 -118.71583 525.16165 323.09126 451.26823
Hartree 1953.84733 1984.40431 1079.27754 407.10666 242.34637 380.29747
E(xc) -301.78413 -302.09517 -302.64695 0.16130 0.27680 0.04736
Local -3728.32077 -3782.35538 -1810.04353 -921.54992 -555.28467 -835.14327
n-local -144.83198 -145.60074 -147.58156 1.48701 1.12193 1.44567
augment 36.58159 38.01533 39.18041 -0.65367 -0.67564 0.12133
Kinetic 1199.69027 1219.94596 1238.44368 -11.52532 -10.62396 2.40711
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.19097 -0.13952 -0.06230 -0.07562 -0.02156 -0.10687
-------------------------------------------------------------------------------------
Total -5.59593 -5.10045 -5.11821 0.11209 0.23053 0.33702
in kB -8.96567 -8.17183 -8.20028 0.17958 0.36934 0.53997
external pressure = -8.45 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.158E+03 -.259E+02 0.217E+03 -.174E+03 0.272E+02 -.225E+02 0.160E+02 -.138E+01 -.146E-03 -.282E-02 0.427E-03
0.128E+03 -.278E+03 0.450E+02 -.133E+03 0.313E+03 -.296E+02 0.523E+01 -.351E+02 -.155E+02 -.119E-01 -.220E-02 0.906E-02
-.198E+02 -.251E+02 -.316E+03 0.527E+02 0.234E+02 0.339E+03 -.329E+02 0.172E+01 -.229E+02 0.396E-02 0.132E-02 -.182E-02
-.222E+03 0.429E+02 0.708E+02 0.241E+03 -.651E+02 -.877E+02 -.192E+02 0.221E+02 0.170E+02 0.529E-03 0.743E-02 0.253E-02
0.218E+03 0.679E+02 -.198E+03 -.233E+03 -.341E+02 0.209E+03 0.142E+02 -.339E+02 -.103E+02 0.331E-02 0.256E-02 0.599E-02
-.653E+01 -.842E+02 0.199E+03 0.296E+02 0.106E+03 -.207E+03 -.231E+02 -.221E+02 0.737E+01 0.258E-02 -.568E-02 -.316E-02
-.168E+02 0.277E+03 0.880E+02 -.100E+02 -.303E+03 -.778E+02 0.268E+02 0.256E+02 -.102E+02 0.218E-01 0.187E-02 -.683E-02
0.624E+01 0.851E+02 0.120E+02 -.721E+01 -.856E+02 -.122E+02 0.107E+01 0.522E+00 0.313E+00 0.599E-02 0.598E-03 0.156E-02
-.365E+02 -.185E+02 -.379E+02 0.339E+02 0.203E+02 0.380E+02 0.266E+01 -.169E+01 -.155E+00 0.184E-02 -.107E-02 0.416E-02
-.118E+03 -.179E+03 -.459E+02 0.120E+03 0.186E+03 0.481E+02 -.234E+01 -.672E+01 -.214E+01 0.863E-02 0.327E-02 0.225E-02
0.176E+03 -.768E+01 0.145E+03 -.183E+03 0.752E+01 -.148E+03 0.665E+01 0.215E+00 0.291E+01 -.351E-02 -.191E-02 -.402E-02
0.127E+02 -.686E+02 0.224E+02 -.160E+02 0.724E+02 -.249E+02 0.342E+01 -.379E+01 0.245E+01 0.238E-02 -.125E-02 0.103E-02
-.696E+02 -.316E+02 0.110E+02 0.751E+02 0.325E+02 -.125E+02 -.546E+01 -.912E+00 0.154E+01 -.184E-02 -.430E-03 0.116E-02
-.177E+02 -.324E+02 -.721E+02 0.172E+02 0.329E+02 0.778E+02 0.550E+00 -.463E+00 -.566E+01 0.122E-02 -.429E-03 -.107E-02
0.276E+02 0.500E+02 0.587E+02 -.280E+02 -.545E+02 -.620E+02 0.384E+00 0.455E+01 0.329E+01 -.175E-03 -.653E-04 -.153E-02
0.720E+02 -.793E+00 -.165E+02 -.762E+02 0.677E+00 0.203E+02 0.420E+01 0.158E+00 -.387E+01 -.106E-02 0.233E-03 -.362E-03
0.281E+02 -.524E+02 0.550E+02 -.288E+02 0.570E+02 -.582E+02 0.608E+00 -.462E+01 0.324E+01 -.597E-03 0.194E-03 -.153E-02
0.471E+02 -.137E+02 0.784E+02 -.507E+02 0.106E+02 -.847E+02 0.358E+01 0.317E+01 0.640E+01 0.126E-02 0.930E-03 0.187E-02
-.364E+02 0.182E+02 0.486E+01 0.363E+02 -.183E+02 -.486E+01 0.359E-01 0.202E-01 0.479E-02 0.243E-03 0.106E-02 0.670E-03
0.471E+02 0.955E+02 -.519E+02 -.494E+02 -.103E+03 0.547E+02 0.230E+01 0.752E+01 -.277E+01 -.382E-03 -.107E-02 0.213E-02
-.841E+02 0.409E+02 0.636E+02 0.911E+02 -.423E+02 -.681E+02 -.693E+01 0.136E+01 0.443E+01 -.358E-03 0.626E-03 0.309E-03
0.920E+02 -.164E+02 -.612E+02 -.998E+02 0.172E+02 0.635E+02 0.789E+01 -.788E+00 -.224E+01 0.163E-03 -.935E-03 0.919E-03
-----------------------------------------------------------------------------------------------
0.329E+02 0.272E+02 0.282E+02 0.142E-13 -.188E-12 0.213E-13 -.329E+02 -.272E+02 -.282E+02 0.339E-01 0.224E-02 0.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64017 4.36968 5.13917 -0.005680 -0.031701 -0.070861
4.75647 6.91219 4.97927 -0.007257 -0.080117 -0.081891
5.58283 5.99843 7.33765 -0.011504 0.012794 -0.021436
7.39249 6.35711 5.42407 -0.101490 -0.139489 0.002630
3.10633 3.52236 5.65033 -0.059211 -0.053868 -0.034684
3.78815 4.72574 3.36921 -0.005904 0.017267 0.006704
4.61674 2.15337 3.97177 -0.002861 -0.003331 -0.023904
4.29229 3.66132 4.52584 0.097090 0.028333 0.100749
5.82436 5.89584 5.71440 -0.026633 0.072762 -0.007477
7.74889 7.68723 5.85045 -0.048284 0.063332 0.060167
2.50133 4.63900 2.73318 -0.000963 0.062217 -0.017855
7.08173 8.42025 5.37000 0.051787 0.056433 -0.073848
8.79046 7.86155 5.55427 0.044150 -0.006197 -0.030639
7.64358 7.77428 6.94133 0.086230 0.023440 0.085590
2.43690 3.74408 2.09433 0.047360 -0.034498 -0.021236
1.69665 4.60660 3.48401 -0.049350 0.035110 0.034726
2.39028 5.53695 2.10742 -0.052717 -0.043990 0.006801
4.33162 6.50174 4.19463 0.001069 0.018126 0.020630
8.97143 5.41705 5.18287 -0.099373 -0.004225 0.009627
2.85888 2.63582 5.95650 0.050143 0.029961 -0.011249
5.42916 2.02435 3.45803 0.016524 -0.018869 -0.008445
4.64370 6.08946 7.57527 0.076873 -0.003491 0.075898
-----------------------------------------------------------------------------------
total drift: -0.004821 -0.025991 0.007606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5666520112 eV
energy without entropy= -122.5103703390 energy(sigma->0) = -122.54789145
d Force = 0.4048391E-02[ 0.277E-02, 0.532E-02] d Energy = 0.4082620E-02-0.342E-04
d Force = 0.9742909E-01[ 0.119E+00, 0.755E-01] d Ewald = 0.9743983E-01-0.107E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004083 1 .order -0.004048 -0.005324 -0.002772
(g-gl).g = 0.154E-01 g.g = 0.150E-01 gl.gl = 0.156E-01
g(Force) = 0.150E-01 g(Stress)= 0.000E+00 ortho =-0.297E-03
gamma = 0.98778
trial = 0.36280
opt step = 0.75696 (harmonic = 0.75696) maximal distance =0.01477754
next E = -122.568124 (d E = -0.00555)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7242666E-03 (-0.1033507E+00)
number of electron 68.9999954 magnetization
augmentation part 4.6289347 magnetization
free energy = -0.122107662740E+03 energy without entropy= -0.122051379926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1544786E-02 (-0.1854937E-02)
number of electron 68.9999953 magnetization
augmentation part 4.6282837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9771
0.9771
free energy = -0.122109207527E+03 energy without entropy= -0.122052924516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1465959E-03 (-0.3958389E-04)
number of electron 68.9999953 magnetization
augmentation part 4.6287044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
0.9606 2.2718
free energy = -0.122109060931E+03 energy without entropy= -0.122052777485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3641064E-04 (-0.4204618E-04)
number of electron 68.9999953 magnetization
augmentation part 4.6290445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
2.2740 0.8897 0.8897
free energy = -0.122109024520E+03 energy without entropy= -0.122052740599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.8360097E-05 (-0.9125923E-05)
number of electron 68.9999953 magnetization
augmentation part 4.6290445 magnetization
free energy = -0.122109032880E+03 energy without entropy= -0.122052748976E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7652 2 -79.3524 3 -79.6022 4 -79.9934 5 -79.7971
6 -79.8560 7 -79.9264 8 -93.6802 9 -93.5242 10 -58.6490
11 -58.7596 12 -40.9721 13 -40.9876 14 -40.9053 15 -41.0647
16 -40.9196 17 -41.0548 18 -43.3422 19 -39.2073 20 -44.1010
21 -44.2430 22 -43.8612
E-fermi : -3.0355 XC(G=0): -2.7330 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1380 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
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-16.772 20.581 0.049 -0.004 -0.070 -0.062 0.005 0.088
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0.003 -0.004 -0.048 -10.261 -0.033 0.065 12.677 0.044
0.055 -0.070 -0.045 -0.033 -10.303 0.060 0.044 12.733
0.048 -0.062 12.777 0.065 0.060 -15.717 -0.087 -0.081
-0.004 0.005 0.065 12.677 0.044 -0.087 -15.582 -0.059
-0.069 0.088 0.060 0.044 12.733 -0.081 -0.059 -15.658
total augmentation occupancy for first ion, spin component: 1
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0.132 0.125 2.416 0.085 0.085 0.380 0.065 0.062
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130987
Edisp (eV): -0.45906
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 963.02911 964.84375 -118.66737 524.83069 324.44609 449.62167
Hartree 1954.00543 1985.58008 1077.91266 406.04247 243.46023 379.65579
E(xc) -301.79977 -302.10452 -302.65381 0.15815 0.27200 0.04268
Local -3729.18512 -3783.08555 -1808.25266 -919.89285 -557.87636 -833.12887
n-local -144.78657 -145.68289 -147.58890 1.55348 1.16903 1.44457
augment 36.58883 38.03865 39.16090 -0.67048 -0.66640 0.13662
Kinetic 1199.83191 1220.21991 1238.19897 -11.73940 -10.49094 2.67454
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.19356 -0.14205 -0.06198 -0.07584 -0.02251 -0.10717
-------------------------------------------------------------------------------------
Total -5.47943 -5.30228 -4.92184 0.20622 0.29115 0.33983
in kB -8.77901 -8.49520 -7.88566 0.33041 0.46648 0.54447
external pressure = -8.39 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.157E+03 -.260E+02 0.217E+03 -.173E+03 0.274E+02 -.225E+02 0.158E+02 -.137E+01 0.327E-02 -.634E-03 0.415E-02
0.129E+03 -.278E+03 0.441E+02 -.134E+03 0.312E+03 -.284E+02 0.553E+01 -.350E+02 -.158E+02 -.106E-01 -.311E-03 0.146E-01
-.194E+02 -.260E+02 -.317E+03 0.520E+02 0.248E+02 0.340E+03 -.327E+02 0.120E+01 -.228E+02 0.740E-02 0.470E-02 0.934E-05
-.222E+03 0.420E+02 0.711E+02 0.241E+03 -.641E+02 -.882E+02 -.192E+02 0.220E+02 0.171E+02 0.131E-02 0.110E-01 0.629E-02
0.219E+03 0.685E+02 -.198E+03 -.233E+03 -.349E+02 0.208E+03 0.143E+02 -.338E+02 -.985E+01 0.510E-02 0.451E-02 0.927E-02
-.633E+01 -.841E+02 0.199E+03 0.293E+02 0.106E+03 -.207E+03 -.230E+02 -.221E+02 0.732E+01 0.478E-02 -.432E-02 -.226E-02
-.170E+02 0.277E+03 0.879E+02 -.985E+01 -.303E+03 -.776E+02 0.268E+02 0.258E+02 -.103E+02 0.281E-01 0.157E-02 -.557E-02
0.609E+01 0.855E+02 0.121E+02 -.705E+01 -.859E+02 -.123E+02 0.926E+00 0.447E+00 0.325E+00 0.879E-02 0.159E-02 0.343E-02
-.364E+02 -.183E+02 -.374E+02 0.337E+02 0.201E+02 0.377E+02 0.252E+01 -.177E+01 -.387E+00 0.346E-02 0.920E-03 0.700E-02
-.118E+03 -.178E+03 -.457E+02 0.120E+03 0.185E+03 0.479E+02 -.238E+01 -.673E+01 -.212E+01 0.103E-01 0.502E-02 0.486E-02
0.176E+03 -.775E+01 0.145E+03 -.183E+03 0.763E+01 -.148E+03 0.666E+01 0.269E+00 0.288E+01 -.448E-02 -.879E-03 -.470E-02
0.126E+02 -.687E+02 0.223E+02 -.159E+02 0.725E+02 -.248E+02 0.340E+01 -.384E+01 0.244E+01 0.304E-02 -.151E-02 0.176E-02
-.699E+02 -.313E+02 0.111E+02 0.755E+02 0.322E+02 -.127E+02 -.550E+01 -.883E+00 0.155E+01 -.246E-02 -.415E-03 0.183E-02
-.178E+02 -.324E+02 -.721E+02 0.174E+02 0.329E+02 0.779E+02 0.530E+00 -.485E+00 -.568E+01 0.141E-02 -.394E-03 -.974E-03
0.277E+02 0.500E+02 0.587E+02 -.280E+02 -.546E+02 -.620E+02 0.382E+00 0.456E+01 0.329E+01 -.354E-03 0.254E-04 -.208E-02
0.720E+02 -.909E+00 -.165E+02 -.762E+02 0.799E+00 0.203E+02 0.421E+01 0.145E+00 -.387E+01 -.170E-02 0.625E-03 -.170E-03
0.280E+02 -.523E+02 0.549E+02 -.287E+02 0.568E+02 -.581E+02 0.597E+00 -.459E+01 0.321E+01 -.828E-03 0.736E-03 -.210E-02
0.466E+02 -.137E+02 0.789E+02 -.502E+02 0.106E+02 -.853E+02 0.354E+01 0.316E+01 0.645E+01 0.202E-02 0.168E-02 0.294E-02
-.365E+02 0.186E+02 0.490E+01 0.364E+02 -.186E+02 -.491E+01 0.344E-01 0.198E-01 0.518E-02 -.411E-04 0.160E-02 0.124E-02
0.467E+02 0.952E+02 -.526E+02 -.489E+02 -.103E+03 0.554E+02 0.227E+01 0.747E+01 -.283E+01 -.474E-03 -.150E-02 0.304E-02
-.844E+02 0.404E+02 0.638E+02 0.914E+02 -.418E+02 -.683E+02 -.697E+01 0.130E+01 0.445E+01 0.271E-03 0.477E-03 0.473E-03
0.917E+02 -.155E+02 -.615E+02 -.993E+02 0.162E+02 0.638E+02 0.782E+01 -.699E+00 -.226E+01 0.633E-03 -.596E-03 0.122E-02
-----------------------------------------------------------------------------------------------
0.327E+02 0.276E+02 0.282E+02 -.426E-13 0.782E-13 -.853E-13 -.327E+02 -.276E+02 -.282E+02 0.589E-01 0.239E-01 0.443E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63962 4.37083 5.13778 0.074597 0.036247 -0.020307
4.75001 6.91222 4.98254 0.063265 -0.111564 -0.034355
5.58150 6.00265 7.33573 -0.120116 0.011715 0.120611
7.38926 6.35949 5.42275 -0.065059 -0.100254 0.010624
3.10660 3.52093 5.64739 -0.047586 -0.091238 -0.030110
3.78686 4.72376 3.36906 0.011738 0.025465 0.000586
4.62148 2.15290 3.97085 -0.035115 0.019699 0.001165
4.29607 3.66122 4.52459 -0.035511 -0.011631 0.116110
5.82472 5.89748 5.71688 -0.167060 0.073073 -0.150399
7.75128 7.68864 5.84936 -0.067241 0.031854 0.064921
2.50018 4.63743 2.73386 0.005809 0.154123 -0.056777
7.08942 8.42681 5.37201 0.020593 0.057638 -0.102782
8.79122 7.85603 5.55253 0.119303 0.011300 -0.054619
7.64973 7.77847 6.93930 0.074988 0.004049 0.119634
2.43604 3.74313 2.09564 0.037706 -0.054903 -0.037109
1.69538 4.60740 3.48422 -0.052436 0.027839 0.042173
2.38993 5.53768 2.10662 -0.046750 -0.111369 0.047195
4.33225 6.50383 4.19393 -0.011830 0.005632 0.001788
8.95686 5.40335 5.18096 -0.094451 -0.000795 0.009921
2.86210 2.63565 5.96258 0.073458 0.075831 -0.038218
5.43365 2.03068 3.45702 0.066867 -0.040949 -0.042074
4.64028 6.08385 7.57840 0.194832 -0.011760 0.032020
-----------------------------------------------------------------------------------
total drift: -0.013588 -0.026946 0.013080
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5680908091 eV
energy without entropy= -122.5118069055 energy(sigma->0) = -122.54932951
d Force = 0.1474238E-02[-0.636E-04, 0.301E-02] d Energy = 0.1438798E-02 0.354E-04
d Force = 0.1555079E+00[ 0.181E+00, 0.130E+00] d Ewald = 0.1555245E+00-0.166E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3370663E-02 (-0.9779826E-01)
number of electron 68.9999956 magnetization
augmentation part 4.6303805 magnetization
free energy = -0.122112395183E+03 energy without entropy= -0.122056109943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1466822E-02 (-0.1784087E-02)
number of electron 68.9999956 magnetization
augmentation part 4.6294807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9363
0.9363
free energy = -0.122113862005E+03 energy without entropy= -0.122057576782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1300643E-03 (-0.4713942E-04)
number of electron 68.9999956 magnetization
augmentation part 4.6297754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
0.9729 2.0066
free energy = -0.122113731941E+03 energy without entropy= -0.122057446302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.6991653E-05 (-0.3210479E-04)
number of electron 68.9999956 magnetization
augmentation part 4.6301548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
2.1929 0.9751 0.9751
free energy = -0.122113724949E+03 energy without entropy= -0.122057438948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1407050E-04 (-0.6632908E-05)
number of electron 68.9999956 magnetization
augmentation part 4.6299438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
2.4258 1.1106 1.1106 0.8382
free energy = -0.122113739020E+03 energy without entropy= -0.122057452992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1453877E-04 (-0.1277917E-05)
number of electron 68.9999956 magnetization
augmentation part 4.6298892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
2.4016 0.9953 0.9953 1.1474 1.1474
free energy = -0.122113753559E+03 energy without entropy= -0.122057467498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1552430E-04 (-0.2498949E-06)
number of electron 68.9999956 magnetization
augmentation part 4.6298801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
2.6585 2.1220 1.1343 1.1343 0.8691 1.0325
free energy = -0.122113769083E+03 energy without entropy= -0.122057483019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2341269E-04 (-0.4650513E-06)
number of electron 68.9999956 magnetization
augmentation part 4.6298809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4407
2.7053 1.9492 1.1025 1.1025 1.3146 0.8600 1.0507
free energy = -0.122113792496E+03 energy without entropy= -0.122057506397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1111122E-04 (-0.2153681E-06)
number of electron 68.9999956 magnetization
augmentation part 4.6298886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
3.1495 2.4255 1.5847 1.1444 1.1444 1.2858 0.8377 0.8377
free energy = -0.122113803607E+03 energy without entropy= -0.122057517473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 10) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.6857283E-05 (-0.1162156E-06)
number of electron 68.9999956 magnetization
augmentation part 4.6298886 magnetization
free energy = -0.122113810464E+03 energy without entropy= -0.122057524311E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7673 2 -79.3633 3 -79.6011 4 -80.0048 5 -79.7880
6 -79.8338 7 -79.9149 8 -93.6700 9 -93.5241 10 -58.6679
11 -58.7488 12 -40.9941 13 -40.9878 14 -40.9272 15 -41.0344
16 -40.8922 17 -41.0642 18 -43.3633 19 -39.2078 20 -44.1187
21 -44.2183 22 -43.9005
E-fermi : -3.0308 XC(G=0): -2.7344 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -24.2213 2.00000
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41 1.4959 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1324 2.00000
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3 -24.2212 2.00000
4 -24.0664 2.00000
5 -23.9877 2.00000
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20 -9.7641 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1323 2.00000
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3 -24.2212 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1323 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.7794 2.00000
3 -24.2208 2.00000
4 -24.0661 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.688 -16.772 -0.038 0.003 0.055 0.048 -0.004 -0.070
-16.772 20.581 0.048 -0.004 -0.071 -0.061 0.005 0.089
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0.003 -0.004 -0.048 -10.261 -0.033 0.065 12.678 0.044
0.055 -0.071 -0.045 -0.033 -10.303 0.060 0.044 12.734
0.048 -0.061 12.778 0.065 0.060 -15.718 -0.087 -0.081
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-0.070 0.089 0.060 0.044 12.734 -0.081 -0.058 -15.659
total augmentation occupancy for first ion, spin component: 1
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0.571 0.142 0.123 -0.009 -0.181 0.025 -0.001 -0.037
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130989
Edisp (eV): -0.45865
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 963.69679 963.84889 -118.57002 523.62464 324.52878 448.46989
Hartree 1953.73470 1986.05137 1077.42841 405.03601 244.46112 378.98232
E(xc) -301.82189 -302.12133 -302.65893 0.15538 0.26713 0.03820
Local -3729.54539 -3782.86432 -1807.51211 -917.57520 -559.38219 -831.45522
n-local -144.70956 -145.74735 -147.67586 1.57176 1.18714 1.47045
augment 36.59247 38.06761 39.14936 -0.67920 -0.64818 0.14752
Kinetic 1199.94103 1220.53144 1237.88886 -11.82256 -10.24165 2.85638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.19540 -0.14373 -0.06121 -0.07697 -0.02312 -0.10731
-------------------------------------------------------------------------------------
Total -5.27692 -5.34710 -4.98119 0.23386 0.14904 0.40224
in kB -8.45457 -8.56700 -7.98075 0.37469 0.23878 0.64445
external pressure = -8.33 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.156E+03 -.260E+02 0.218E+03 -.172E+03 0.273E+02 -.226E+02 0.156E+02 -.131E+01 0.368E-03 0.430E-03 0.144E-03
0.129E+03 -.278E+03 0.435E+02 -.135E+03 0.312E+03 -.275E+02 0.584E+01 -.348E+02 -.161E+02 -.789E-04 -.977E-03 0.938E-03
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0.219E+03 0.689E+02 -.197E+03 -.233E+03 -.352E+02 0.206E+03 0.146E+02 -.337E+02 -.930E+01 0.904E-05 0.998E-03 0.158E-03
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0.588E+01 0.856E+02 0.119E+02 -.683E+01 -.861E+02 -.121E+02 0.840E+00 0.446E+00 0.275E+00 0.156E-04 0.716E-03 0.965E-04
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0.123E+02 -.687E+02 0.223E+02 -.156E+02 0.726E+02 -.248E+02 0.337E+01 -.387E+01 0.244E+01 -.743E-04 0.105E-04 0.632E-04
-.699E+02 -.309E+02 0.112E+02 0.754E+02 0.317E+02 -.128E+02 -.549E+01 -.841E+00 0.156E+01 0.674E-04 -.239E-04 0.870E-04
-.180E+02 -.324E+02 -.720E+02 0.176E+02 0.329E+02 0.778E+02 0.494E+00 -.501E+00 -.568E+01 -.558E-04 -.572E-04 0.319E-03
0.276E+02 0.500E+02 0.586E+02 -.280E+02 -.546E+02 -.618E+02 0.372E+00 0.455E+01 0.326E+01 0.297E-04 0.122E-03 -.238E-04
0.719E+02 -.943E+00 -.165E+02 -.761E+02 0.833E+00 0.203E+02 0.419E+01 0.145E+00 -.386E+01 0.436E-04 0.246E-04 -.176E-04
0.281E+02 -.524E+02 0.550E+02 -.287E+02 0.569E+02 -.582E+02 0.605E+00 -.461E+01 0.323E+01 0.109E-04 -.255E-04 -.656E-04
0.463E+02 -.139E+02 0.794E+02 -.499E+02 0.107E+02 -.860E+02 0.352E+01 0.315E+01 0.652E+01 -.786E-04 -.240E-03 -.133E-03
-.366E+02 0.189E+02 0.495E+01 0.365E+02 -.189E+02 -.495E+01 0.331E-01 0.200E-01 0.558E-02 -.120E-03 -.462E-04 0.102E-03
0.464E+02 0.952E+02 -.535E+02 -.486E+02 -.103E+03 0.564E+02 0.225E+01 0.751E+01 -.293E+01 0.217E-04 0.236E-03 0.270E-04
-.844E+02 0.400E+02 0.638E+02 0.914E+02 -.413E+02 -.683E+02 -.695E+01 0.125E+01 0.443E+01 0.322E-03 0.718E-04 -.160E-03
0.919E+02 -.146E+02 -.619E+02 -.998E+02 0.152E+02 0.643E+02 0.791E+01 -.627E+00 -.232E+01 0.132E-03 0.430E-04 0.810E-04
-----------------------------------------------------------------------------------------------
0.324E+02 0.279E+02 0.277E+02 0.853E-13 0.497E-13 0.284E-13 -.325E+02 -.280E+02 -.277E+02 0.285E-02 0.948E-03 0.412E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64038 4.37255 5.13611 0.104099 0.067398 0.018032
4.74493 6.91033 4.98508 0.054510 -0.047633 -0.023455
5.57815 6.00687 7.33597 0.044046 -0.017289 0.064959
7.38505 6.36004 5.42167 -0.016828 0.011864 0.040717
3.10604 3.51799 5.64407 -0.012151 0.015135 -0.049574
3.78583 4.72231 3.36893 0.031901 0.035804 0.016910
4.62541 2.15279 3.97000 0.020111 0.026159 -0.021973
4.29907 3.66091 4.52540 -0.122649 -0.026918 0.052235
5.82218 5.90030 5.71665 -0.194356 0.016103 -0.094672
7.75240 7.69054 5.84943 0.013816 -0.022280 0.015984
2.49918 4.63858 2.73353 -0.012356 0.023396 -0.000993
7.09713 8.43407 5.37216 -0.002810 0.038838 -0.105158
8.79400 7.85095 5.54993 0.082180 0.006799 -0.043841
7.65690 7.78254 6.93942 0.052642 -0.015930 0.120722
2.43587 3.74127 2.09627 0.026063 -0.004865 -0.010948
1.69327 4.60863 3.48514 -0.016165 0.027391 0.006168
2.38878 5.53645 2.10667 -0.043901 -0.057601 0.011102
4.33265 6.50592 4.19330 -0.041831 -0.019463 -0.044775
8.94133 5.39027 5.17931 -0.091256 0.002475 0.010340
2.86644 2.63679 5.96773 0.052784 -0.021364 -0.008377
5.43908 2.03602 3.45532 0.026536 -0.041439 -0.016710
4.64037 6.07829 7.58194 0.045616 0.003420 0.063308
-----------------------------------------------------------------------------------
total drift: -0.010596 -0.021317 0.013835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5724582100 eV
energy without entropy= -122.5161720566 energy(sigma->0) = -122.55369616
d Force = 0.4318763E-02[ 0.287E-02, 0.577E-02] d Energy = 0.4367401E-02-0.486E-04
d Force = 0.2298748E+00[ 0.253E+00, 0.206E+00] d Ewald = 0.2298367E+00 0.381E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004367 1 .order -0.004319 -0.005766 -0.002872
(g-gl).g = 0.158E-01 g.g = 0.163E-01 gl.gl = 0.150E-01
g(Force) = 0.163E-01 g(Stress)= 0.000E+00 ortho =-0.161E-03
gamma = 1.05405
trial = 0.35707
opt step = 0.65607 (harmonic = 0.71148) maximal distance =0.01415215
next E = -122.573689 (d E = -0.00560)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8248095E-03 (-0.6852665E-01)
number of electron 68.9999963 magnetization
augmentation part 4.6311380 magnetization
free energy = -0.122114628416E+03 energy without entropy= -0.122058341143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1019890E-02 (-0.1237200E-02)
number of electron 68.9999962 magnetization
augmentation part 4.6303975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9365
0.9365
free energy = -0.122115648306E+03 energy without entropy= -0.122059361068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.9012428E-04 (-0.3193422E-04)
number of electron 68.9999962 magnetization
augmentation part 4.6306467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
0.9761 2.0031
free energy = -0.122115558182E+03 energy without entropy= -0.122059270642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.9789897E-05 (-0.2185076E-04)
number of electron 68.9999962 magnetization
augmentation part 4.6309703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
2.1986 0.9705 0.9705
free energy = -0.122115548392E+03 energy without entropy= -0.122059260577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1937038E-05 (-0.4288735E-05)
number of electron 68.9999962 magnetization
augmentation part 4.6309703 magnetization
free energy = -0.122115550329E+03 energy without entropy= -0.122059262495E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7711 2 -79.3703 3 -79.5997 4 -80.0140 5 -79.7866
6 -79.8211 7 -79.9084 8 -93.6659 9 -93.5237 10 -58.6795
11 -58.7445 12 -41.0081 13 -40.9818 14 -40.9405 15 -41.0150
16 -40.8746 17 -41.0776 18 -43.3826 19 -39.2074 20 -44.1374
21 -44.2022 22 -43.9299
E-fermi : -3.0260 XC(G=0): -2.7355 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1300 2.00000
2 -24.7773 2.00000
3 -24.2101 2.00000
4 -24.0676 2.00000
5 -23.9872 2.00000
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8 -16.0937 2.00000
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10 -13.5137 2.00000
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13 -11.6129 2.00000
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15 -11.1577 2.00000
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18 -9.9673 2.00000
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20 -9.7643 2.00000
21 -8.7989 2.00000
22 -8.3672 2.00000
23 -8.2093 2.00000
24 -7.8926 2.00000
25 -7.6366 2.00000
26 -7.5770 2.00000
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29 -6.8551 2.00000
30 -6.6971 2.00000
31 -6.5505 2.00000
32 -6.4440 2.00000
33 -6.0578 2.00000
34 -5.9862 2.00000
35 -3.0311 1.04347
36 -0.3284 -0.00000
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38 0.9452 -0.00000
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40 1.2244 -0.00000
41 1.3424 -0.00000
42 1.8624 -0.00000
43 2.0044 -0.00000
44 2.1216 -0.00000
45 2.2816 -0.00000
46 2.4113 0.00000
47 2.4346 0.00000
48 2.4568 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1303 2.00000
2 -24.7778 2.00000
3 -24.2108 2.00000
4 -24.0681 2.00000
5 -23.9878 2.00000
6 -23.7220 2.00000
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8 -16.0940 2.00000
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12 -12.1177 2.00000
13 -11.6135 2.00000
14 -11.5306 2.00000
15 -11.1584 2.00000
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17 -10.1212 2.00000
18 -9.9752 2.00000
19 -9.8552 2.00000
20 -9.7639 2.00000
21 -8.7991 2.00000
22 -8.3680 2.00000
23 -8.2106 2.00000
24 -7.8926 2.00000
25 -7.6374 2.00000
26 -7.5804 2.00000
27 -7.3423 2.00000
28 -7.0449 2.00000
29 -6.8527 2.00000
30 -6.6981 2.00000
31 -6.5556 2.00000
32 -6.4426 2.00000
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34 -5.9960 2.00000
35 -3.0203 0.95207
36 -0.2721 -0.00000
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38 0.9010 -0.00000
39 1.1522 -0.00000
40 1.2659 -0.00000
41 1.5245 -0.00000
42 1.7029 -0.00000
43 1.8330 -0.00000
44 2.0168 -0.00000
45 2.0647 -0.00000
46 2.3530 0.00000
47 2.3940 0.00000
48 2.5841 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1304 2.00000
2 -24.7777 2.00000
3 -24.2107 2.00000
4 -24.0681 2.00000
5 -23.9876 2.00000
6 -23.7221 2.00000
7 -23.5163 2.00000
8 -16.0940 2.00000
9 -15.9490 2.00000
10 -13.5137 2.00000
11 -12.9030 2.00000
12 -12.1177 2.00000
13 -11.6134 2.00000
14 -11.5305 2.00000
15 -11.1584 2.00000
16 -10.8123 2.00000
17 -10.1204 2.00000
18 -9.9677 2.00000
19 -9.8618 2.00000
20 -9.7648 2.00000
21 -8.8010 2.00000
22 -8.3644 2.00000
23 -8.2080 2.00000
24 -7.8942 2.00000
25 -7.6382 2.00000
26 -7.5818 2.00000
27 -7.3404 2.00000
28 -7.0463 2.00000
29 -6.8559 2.00000
30 -6.6973 2.00000
31 -6.5519 2.00000
32 -6.4462 2.00000
33 -6.0555 2.00000
34 -5.9911 2.00000
35 -3.0327 1.05675
36 -0.1300 -0.00000
37 0.2272 -0.00000
38 0.9911 -0.00000
39 1.1609 -0.00000
40 1.3552 -0.00000
41 1.4919 -0.00000
42 1.7483 -0.00000
43 1.8053 -0.00000
44 1.8756 -0.00000
45 2.0363 -0.00000
46 2.3191 0.00000
47 2.4128 0.00000
48 2.7286 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1304 2.00000
2 -24.7777 2.00000
3 -24.2107 2.00000
4 -24.0682 2.00000
5 -23.9877 2.00000
6 -23.7220 2.00000
7 -23.5162 2.00000
8 -16.0939 2.00000
9 -15.9490 2.00000
10 -13.5140 2.00000
11 -12.9025 2.00000
12 -12.1176 2.00000
13 -11.6135 2.00000
14 -11.5304 2.00000
15 -11.1582 2.00000
16 -10.8125 2.00000
17 -10.1205 2.00000
18 -9.9678 2.00000
19 -9.8616 2.00000
20 -9.7648 2.00000
21 -8.7994 2.00000
22 -8.3675 2.00000
23 -8.2101 2.00000
24 -7.8935 2.00000
25 -7.6380 2.00000
26 -7.5780 2.00000
27 -7.3430 2.00000
28 -7.0448 2.00000
29 -6.8563 2.00000
30 -6.6984 2.00000
31 -6.5514 2.00000
32 -6.4451 2.00000
33 -6.0590 2.00000
34 -5.9868 2.00000
35 -3.0306 1.03926
36 -0.1370 -0.00000
37 0.2520 -0.00000
38 1.0291 -0.00000
39 1.1133 -0.00000
40 1.1949 -0.00000
41 1.4416 -0.00000
42 1.7215 -0.00000
43 1.8281 -0.00000
44 2.0512 -0.00000
45 2.1410 -0.00000
46 2.3860 0.00000
47 2.5436 0.00000
48 2.6169 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1303 2.00000
2 -24.7777 2.00000
3 -24.2106 2.00000
4 -24.0682 2.00000
5 -23.9877 2.00000
6 -23.7220 2.00000
7 -23.5162 2.00000
8 -16.0940 2.00000
9 -15.9489 2.00000
10 -13.5134 2.00000
11 -12.9032 2.00000
12 -12.1176 2.00000
13 -11.6135 2.00000
14 -11.5307 2.00000
15 -11.1585 2.00000
16 -10.8111 2.00000
17 -10.1212 2.00000
18 -9.9749 2.00000
19 -9.8553 2.00000
20 -9.7638 2.00000
21 -8.8006 2.00000
22 -8.3646 2.00000
23 -8.2083 2.00000
24 -7.8935 2.00000
25 -7.6381 2.00000
26 -7.5843 2.00000
27 -7.3396 2.00000
28 -7.0458 2.00000
29 -6.8525 2.00000
30 -6.6969 2.00000
31 -6.5560 2.00000
32 -6.4440 2.00000
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34 -5.9996 2.00000
35 -3.0214 0.96149
36 -0.0837 -0.00000
37 0.3946 -0.00000
38 0.5958 -0.00000
39 0.9326 -0.00000
40 1.3630 -0.00000
41 1.4643 -0.00000
42 1.7739 -0.00000
43 1.9449 -0.00000
44 1.9906 -0.00000
45 2.1573 -0.00000
46 2.3155 0.00000
47 2.4233 0.00000
48 2.6937 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1303 2.00000
2 -24.7777 2.00000
3 -24.2106 2.00000
4 -24.0682 2.00000
5 -23.9877 2.00000
6 -23.7220 2.00000
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10 -13.5136 2.00000
11 -12.9029 2.00000
12 -12.1176 2.00000
13 -11.6133 2.00000
14 -11.5308 2.00000
15 -11.1583 2.00000
16 -10.8121 2.00000
17 -10.1205 2.00000
18 -9.9679 2.00000
19 -9.8616 2.00000
20 -9.7646 2.00000
21 -8.8008 2.00000
22 -8.3643 2.00000
23 -8.2079 2.00000
24 -7.8942 2.00000
25 -7.6386 2.00000
26 -7.5820 2.00000
27 -7.3403 2.00000
28 -7.0460 2.00000
29 -6.8558 2.00000
30 -6.6975 2.00000
31 -6.5522 2.00000
32 -6.4463 2.00000
33 -6.0558 2.00000
34 -5.9906 2.00000
35 -3.0316 1.04745
36 0.0129 -0.00000
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40 1.3283 -0.00000
41 1.5037 -0.00000
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44 2.1431 -0.00000
45 2.1744 -0.00000
46 2.2610 -0.00000
47 2.4348 0.00000
48 2.6282 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1303 2.00000
2 -24.7777 2.00000
3 -24.2106 2.00000
4 -24.0682 2.00000
5 -23.9877 2.00000
6 -23.7221 2.00000
7 -23.5163 2.00000
8 -16.0941 2.00000
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10 -13.5137 2.00000
11 -12.9027 2.00000
12 -12.1176 2.00000
13 -11.6134 2.00000
14 -11.5309 2.00000
15 -11.1582 2.00000
16 -10.8113 2.00000
17 -10.1212 2.00000
18 -9.9752 2.00000
19 -9.8554 2.00000
20 -9.7636 2.00000
21 -8.7989 2.00000
22 -8.3680 2.00000
23 -8.2106 2.00000
24 -7.8926 2.00000
25 -7.6378 2.00000
26 -7.5804 2.00000
27 -7.3422 2.00000
28 -7.0446 2.00000
29 -6.8524 2.00000
30 -6.6980 2.00000
31 -6.5557 2.00000
32 -6.4428 2.00000
33 -6.0533 2.00000
34 -5.9958 2.00000
35 -3.0197 0.94673
36 -0.1060 -0.00000
37 0.3982 -0.00000
38 0.7093 -0.00000
39 0.8733 -0.00000
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41 1.5154 -0.00000
42 1.8145 -0.00000
43 1.8560 -0.00000
44 2.0099 -0.00000
45 2.1755 -0.00000
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47 2.3417 0.00000
48 2.7065 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1299 2.00000
2 -24.7773 2.00000
3 -24.2103 2.00000
4 -24.0679 2.00000
5 -23.9872 2.00000
6 -23.7215 2.00000
7 -23.5158 2.00000
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10 -13.5131 2.00000
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14 -11.5305 2.00000
15 -11.1580 2.00000
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17 -10.1210 2.00000
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20 -9.7630 2.00000
21 -8.8001 2.00000
22 -8.3639 2.00000
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25 -7.6377 2.00000
26 -7.5837 2.00000
27 -7.3387 2.00000
28 -7.0453 2.00000
29 -6.8516 2.00000
30 -6.6964 2.00000
31 -6.5555 2.00000
32 -6.4432 2.00000
33 -6.0496 2.00000
34 -5.9984 2.00000
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48 2.9178 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
13.688 -16.773 -0.038 0.003 0.056 0.047 -0.004 -0.070
-16.773 20.582 0.048 -0.004 -0.071 -0.060 0.005 0.090
-0.038 0.048 -10.337 -0.048 -0.045 12.779 0.065 0.060
0.003 -0.004 -0.048 -10.262 -0.032 0.065 12.679 0.043
0.056 -0.071 -0.045 -0.032 -10.304 0.060 0.043 12.735
0.047 -0.060 12.779 0.065 0.060 -15.719 -0.087 -0.081
-0.004 0.005 0.065 12.679 0.043 -0.087 -15.585 -0.058
-0.070 0.090 0.060 0.043 12.735 -0.081 -0.058 -15.660
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.128 -0.009 -0.196 0.052 -0.004 -0.080
0.571 0.142 0.122 -0.009 -0.182 0.024 -0.001 -0.038
0.128 0.122 2.417 0.085 0.085 0.380 0.065 0.062
-0.009 -0.009 0.085 2.277 0.067 0.065 0.278 0.046
-0.196 -0.182 0.085 0.067 2.348 0.062 0.046 0.333
0.052 0.024 0.380 0.065 0.062 0.067 0.018 0.017
-0.004 -0.001 0.065 0.278 0.046 0.018 0.038 0.012
-0.080 -0.038 0.062 0.046 0.333 0.017 0.012 0.053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 130999
Edisp (eV): -0.45830
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 964.22850 963.00618 -118.48786 522.62111 324.59201 447.51117
Hartree 1953.52484 1986.45910 1077.03226 404.19448 245.30008 378.42591
E(xc) -301.83713 -302.13223 -302.66053 0.15314 0.26325 0.03421
Local -3729.84011 -3782.67689 -1806.88237 -915.64438 -560.64235 -830.06385
n-local -144.64964 -145.80682 -147.74566 1.58605 1.20679 1.48878
augment 36.59713 38.09330 39.14101 -0.68667 -0.63254 0.15672
Kinetic 1200.04307 1220.79151 1237.63964 -11.89291 -10.03206 3.00519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.19684 -0.14502 -0.06056 -0.07789 -0.02361 -0.10741
-------------------------------------------------------------------------------------
Total -5.09985 -5.38055 -4.99375 0.25294 0.03157 0.45072
in kB -8.17087 -8.62059 -8.00088 0.40525 0.05058 0.72214
external pressure = -8.26 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.156E+03 -.260E+02 0.218E+03 -.172E+03 0.273E+02 -.227E+02 0.155E+02 -.126E+01 0.391E-02 0.448E-02 0.523E-03
0.130E+03 -.278E+03 0.430E+02 -.136E+03 0.312E+03 -.268E+02 0.610E+01 -.347E+02 -.163E+02 -.365E-03 -.682E-03 0.350E-02
-.197E+02 -.275E+02 -.316E+03 0.528E+02 0.270E+02 0.339E+03 -.329E+02 0.424E+00 -.224E+02 -.910E-02 0.583E-02 0.483E-02
-.222E+03 0.397E+02 0.710E+02 0.241E+03 -.614E+02 -.880E+02 -.193E+02 0.219E+02 0.171E+02 -.500E-02 0.577E-03 -.296E-02
0.219E+03 0.692E+02 -.196E+03 -.234E+03 -.354E+02 0.205E+03 0.149E+02 -.337E+02 -.885E+01 0.552E-03 -.377E-02 0.567E-02
-.585E+01 -.833E+02 0.199E+03 0.288E+02 0.105E+03 -.206E+03 -.230E+02 -.219E+02 0.724E+01 0.262E-02 0.425E-02 -.586E-03
-.178E+02 0.277E+03 0.880E+02 -.899E+01 -.304E+03 -.779E+02 0.268E+02 0.262E+02 -.102E+02 0.132E-01 -.209E-02 0.650E-03
0.570E+01 0.857E+02 0.117E+02 -.665E+01 -.862E+02 -.119E+02 0.760E+00 0.446E+00 0.235E+00 0.382E-02 0.127E-02 0.336E-02
-.361E+02 -.183E+02 -.382E+02 0.334E+02 0.202E+02 0.384E+02 0.245E+01 -.198E+01 -.189E+00 0.625E-03 0.270E-02 0.104E-03
-.117E+03 -.176E+03 -.454E+02 0.120E+03 0.183E+03 0.476E+02 -.232E+01 -.672E+01 -.216E+01 0.372E-02 0.446E-02 0.806E-03
0.177E+03 -.795E+01 0.145E+03 -.183E+03 0.771E+01 -.148E+03 0.663E+01 0.150E+00 0.292E+01 -.186E-02 0.452E-02 -.236E-02
0.121E+02 -.687E+02 0.223E+02 -.154E+02 0.726E+02 -.248E+02 0.334E+01 -.390E+01 0.244E+01 0.207E-03 -.628E-05 -.300E-04
-.699E+02 -.305E+02 0.113E+02 0.754E+02 0.313E+02 -.129E+02 -.548E+01 -.806E+00 0.157E+01 -.933E-04 0.448E-03 0.447E-03
-.182E+02 -.323E+02 -.719E+02 0.178E+02 0.328E+02 0.777E+02 0.464E+00 -.514E+00 -.569E+01 0.515E-03 0.378E-03 0.266E-03
0.276E+02 0.501E+02 0.585E+02 -.280E+02 -.545E+02 -.617E+02 0.363E+00 0.454E+01 0.324E+01 -.128E-03 0.384E-03 -.114E-02
0.718E+02 -.973E+00 -.164E+02 -.760E+02 0.862E+00 0.202E+02 0.417E+01 0.145E+00 -.385E+01 -.777E-03 0.112E-02 0.185E-03
0.281E+02 -.524E+02 0.551E+02 -.287E+02 0.570E+02 -.583E+02 0.611E+00 -.463E+01 0.325E+01 -.222E-03 0.974E-03 -.556E-03
0.461E+02 -.140E+02 0.799E+02 -.496E+02 0.108E+02 -.866E+02 0.350E+01 0.315E+01 0.658E+01 0.137E-02 0.134E-02 0.141E-02
-.367E+02 0.191E+02 0.498E+01 0.366E+02 -.192E+02 -.498E+01 0.321E-01 0.195E-01 0.567E-02 0.195E-03 0.137E-02 0.452E-03
0.460E+02 0.953E+02 -.542E+02 -.482E+02 -.103E+03 0.573E+02 0.223E+01 0.755E+01 -.301E+01 -.857E-04 -.673E-03 0.145E-02
-.844E+02 0.396E+02 0.638E+02 0.913E+02 -.408E+02 -.683E+02 -.693E+01 0.121E+01 0.442E+01 0.465E-03 -.457E-03 0.308E-03
0.921E+02 -.139E+02 -.623E+02 -.100E+03 0.145E+02 0.647E+02 0.798E+01 -.564E+00 -.237E+01 0.652E-03 -.907E-04 0.914E-04
-----------------------------------------------------------------------------------------------
0.322E+02 0.282E+02 0.272E+02 0.568E-13 -.764E-13 0.156E-12 -.323E+02 -.282E+02 -.272E+02 0.142E-01 0.263E-01 0.164E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64102 4.37400 5.13470 0.127798 0.092151 0.049008
4.74068 6.90874 4.98720 0.043879 0.008699 -0.011682
5.57535 6.01041 7.33618 0.180417 -0.037520 0.015585
7.38153 6.36050 5.42077 0.022829 0.105472 0.067011
3.10556 3.51553 5.64128 0.015260 0.098030 -0.070309
3.78497 4.72109 3.36881 0.045337 0.040908 0.031027
4.62870 2.15270 3.96929 0.063865 0.031579 -0.040128
4.30158 3.66066 4.52607 -0.196663 -0.036471 0.003108
5.82005 5.90266 5.71646 -0.208076 -0.032497 -0.048304
7.75334 7.69213 5.84950 0.081441 -0.068352 -0.023521
2.49835 4.63954 2.73326 -0.028829 -0.085736 0.044688
7.10358 8.44015 5.37228 -0.022425 0.022883 -0.107330
8.79633 7.84670 5.54775 0.051801 0.003208 -0.034947
7.66289 7.78595 6.93952 0.033879 -0.033113 0.122385
2.43572 3.73972 2.09679 0.016654 0.037202 0.010453
1.69149 4.60967 3.48592 0.014255 0.027129 -0.023616
2.38783 5.53543 2.10671 -0.041062 -0.012469 -0.019238
4.33299 6.50767 4.19277 -0.066268 -0.040231 -0.085283
8.92832 5.37931 5.17792 -0.088071 0.005497 0.010704
2.87007 2.63775 5.97204 0.037036 -0.097617 0.016475
5.44363 2.04049 3.45390 -0.006022 -0.043054 0.003877
4.64044 6.07363 7.58490 -0.077034 0.014303 0.090034
-----------------------------------------------------------------------------------
total drift: -0.017241 -0.018864 0.012048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5738537408 eV
energy without entropy= -122.5175659061 energy(sigma->0) = -122.55509113
d Force = 0.1414401E-02[ 0.424E-03, 0.240E-02] d Energy = 0.1395531E-02 0.189E-04
d Force = 0.2288485E+00[ 0.245E+00, 0.212E+00] d Ewald = 0.2288270E+00 0.215E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3290191E-02 (-0.9894919E-01)
number of electron 68.9999975 magnetization
augmentation part 4.6286934 magnetization
free energy = -0.122118838583E+03 energy without entropy= -0.122062549830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1492000E-02 (-0.1885403E-02)
number of electron 68.9999975 magnetization
augmentation part 4.6284165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
0.9824
free energy = -0.122120330583E+03 energy without entropy= -0.122064042503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1844886E-03 (-0.5218414E-04)
number of electron 68.9999975 magnetization
augmentation part 4.6287588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
0.9957 2.0344
free energy = -0.122120146095E+03 energy without entropy= -0.122063858267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.3001064E-04 (-0.4499801E-04)
number of electron 68.9999975 magnetization
augmentation part 4.6292046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
2.1036 0.9227 0.9227
free energy = -0.122120116084E+03 energy without entropy= -0.122063828494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1104931E-05 (-0.8905400E-05)
number of electron 68.9999975 magnetization
augmentation part 4.6292046 magnetization
free energy = -0.122120114979E+03 energy without entropy= -0.122063827524E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7591 2 -79.3897 3 -79.5872 4 -79.9950 5 -79.8193
6 -79.8189 7 -79.9082 8 -93.6736 9 -93.5033 10 -58.6772
11 -58.7463 12 -40.9781 13 -40.9632 14 -40.9096 15 -41.0158
16 -40.8776 17 -41.0797 18 -43.3857 19 -39.1885 20 -44.1365
21 -44.2049 22 -43.8919
E-fermi : -3.0036 XC(G=0): -2.7370 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1268 2.00000
2 -24.7669 2.00000
3 -24.2064 2.00000
4 -24.0499 2.00000
5 -24.0053 2.00000
6 -23.7101 2.00000
7 -23.5221 2.00000
8 -16.0901 2.00000
9 -15.9281 2.00000
10 -13.5106 2.00000
11 -12.8995 2.00000
12 -12.1323 2.00000
13 -11.6202 2.00000
14 -11.5157 2.00000
15 -11.1490 2.00000
16 -10.7911 2.00000
17 -10.1175 2.00000
18 -9.9547 2.00000
19 -9.8578 2.00000
20 -9.7442 2.00000
21 -8.8001 2.00000
22 -8.3690 2.00000
23 -8.2056 2.00000
24 -7.9154 2.00000
25 -7.6360 2.00000
26 -7.5735 2.00000
27 -7.3278 2.00000
28 -7.0524 2.00000
29 -6.8659 2.00000
30 -6.6970 2.00000
31 -6.5566 2.00000
32 -6.4471 2.00000
33 -6.0473 2.00000
34 -5.9859 2.00000
35 -3.0087 1.04337
36 -0.3363 -0.00000
37 0.7123 -0.00000
38 0.9365 -0.00000
39 0.9591 -0.00000
40 1.2221 -0.00000
41 1.3411 -0.00000
42 1.8661 -0.00000
43 1.9996 -0.00000
44 2.1157 -0.00000
45 2.2840 -0.00000
46 2.4092 0.00000
47 2.4352 0.00000
48 2.4500 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1272 2.00000
2 -24.7674 2.00000
3 -24.2071 2.00000
4 -24.0505 2.00000
5 -24.0059 2.00000
6 -23.7106 2.00000
7 -23.5227 2.00000
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11 -12.9002 2.00000
12 -12.1332 2.00000
13 -11.6208 2.00000
14 -11.5167 2.00000
15 -11.1497 2.00000
16 -10.7904 2.00000
17 -10.1188 2.00000
18 -9.9632 2.00000
19 -9.8512 2.00000
20 -9.7439 2.00000
21 -8.8003 2.00000
22 -8.3697 2.00000
23 -8.2069 2.00000
24 -7.9155 2.00000
25 -7.6369 2.00000
26 -7.5765 2.00000
27 -7.3279 2.00000
28 -7.0535 2.00000
29 -6.8634 2.00000
30 -6.6978 2.00000
31 -6.5618 2.00000
32 -6.4457 2.00000
33 -6.0420 2.00000
34 -5.9961 2.00000
35 -2.9979 0.95185
36 -0.2825 -0.00000
37 0.4370 -0.00000
38 0.8938 -0.00000
39 1.1369 -0.00000
40 1.2648 -0.00000
41 1.5145 -0.00000
42 1.7043 -0.00000
43 1.8404 -0.00000
44 2.0172 -0.00000
45 2.0533 -0.00000
46 2.3523 0.00000
47 2.3961 0.00000
48 2.5779 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1273 2.00000
2 -24.7673 2.00000
3 -24.2070 2.00000
4 -24.0504 2.00000
5 -24.0057 2.00000
6 -23.7107 2.00000
7 -23.5227 2.00000
8 -16.0904 2.00000
9 -15.9283 2.00000
10 -13.5107 2.00000
11 -12.9005 2.00000
12 -12.1332 2.00000
13 -11.6208 2.00000
14 -11.5167 2.00000
15 -11.1497 2.00000
16 -10.7914 2.00000
17 -10.1180 2.00000
18 -9.9551 2.00000
19 -9.8585 2.00000
20 -9.7447 2.00000
21 -8.8022 2.00000
22 -8.3662 2.00000
23 -8.2045 2.00000
24 -7.9169 2.00000
25 -7.6372 2.00000
26 -7.5785 2.00000
27 -7.3259 2.00000
28 -7.0548 2.00000
29 -6.8668 2.00000
30 -6.6973 2.00000
31 -6.5580 2.00000
32 -6.4492 2.00000
33 -6.0448 2.00000
34 -5.9909 2.00000
35 -3.0103 1.05710
36 -0.1369 -0.00000
37 0.2209 -0.00000
38 0.9753 -0.00000
39 1.1576 -0.00000
40 1.3480 -0.00000
41 1.4959 -0.00000
42 1.7557 -0.00000
43 1.7918 -0.00000
44 1.8744 -0.00000
45 2.0339 -0.00000
46 2.3228 0.00000
47 2.4157 0.00000
48 2.7280 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1273 2.00000
2 -24.7673 2.00000
3 -24.2070 2.00000
4 -24.0505 2.00000
5 -24.0058 2.00000
6 -23.7106 2.00000
7 -23.5226 2.00000
8 -16.0904 2.00000
9 -15.9283 2.00000
10 -13.5110 2.00000
11 -12.9000 2.00000
12 -12.1331 2.00000
13 -11.6208 2.00000
14 -11.5165 2.00000
15 -11.1495 2.00000
16 -10.7916 2.00000
17 -10.1181 2.00000
18 -9.9552 2.00000
19 -9.8583 2.00000
20 -9.7447 2.00000
21 -8.8006 2.00000
22 -8.3693 2.00000
23 -8.2065 2.00000
24 -7.9163 2.00000
25 -7.6375 2.00000
26 -7.5744 2.00000
27 -7.3284 2.00000
28 -7.0534 2.00000
29 -6.8671 2.00000
30 -6.6983 2.00000
31 -6.5575 2.00000
32 -6.4482 2.00000
33 -6.0485 2.00000
34 -5.9864 2.00000
35 -3.0082 1.03897
36 -0.1440 -0.00000
37 0.2432 -0.00000
38 1.0211 -0.00000
39 1.1070 -0.00000
40 1.1916 -0.00000
41 1.4390 -0.00000
42 1.7192 -0.00000
43 1.8350 -0.00000
44 2.0442 -0.00000
45 2.1454 -0.00000
46 2.3879 0.00000
47 2.5406 0.00000
48 2.6164 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1272 2.00000
2 -24.7673 2.00000
3 -24.2069 2.00000
4 -24.0505 2.00000
5 -24.0058 2.00000
6 -23.7106 2.00000
7 -23.5227 2.00000
8 -16.0904 2.00000
9 -15.9282 2.00000
10 -13.5104 2.00000
11 -12.9006 2.00000
12 -12.1331 2.00000
13 -11.6208 2.00000
14 -11.5168 2.00000
15 -11.1497 2.00000
16 -10.7901 2.00000
17 -10.1188 2.00000
18 -9.9629 2.00000
19 -9.8512 2.00000
20 -9.7438 2.00000
21 -8.8018 2.00000
22 -8.3664 2.00000
23 -8.2048 2.00000
24 -7.9163 2.00000
25 -7.6373 2.00000
26 -7.5806 2.00000
27 -7.3253 2.00000
28 -7.0544 2.00000
29 -6.8633 2.00000
30 -6.6966 2.00000
31 -6.5622 2.00000
32 -6.4470 2.00000
33 -6.0387 2.00000
34 -6.0002 2.00000
35 -2.9990 0.96174
36 -0.0929 -0.00000
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38 0.5883 -0.00000
39 0.9342 -0.00000
40 1.3552 -0.00000
41 1.4526 -0.00000
42 1.7762 -0.00000
43 1.9400 -0.00000
44 1.9926 -0.00000
45 2.1451 -0.00000
46 2.3271 0.00000
47 2.4199 0.00000
48 2.6928 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1272 2.00000
2 -24.7673 2.00000
3 -24.2069 2.00000
4 -24.0505 2.00000
5 -24.0059 2.00000
6 -23.7106 2.00000
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9 -15.9282 2.00000
10 -13.5106 2.00000
11 -12.9004 2.00000
12 -12.1331 2.00000
13 -11.6206 2.00000
14 -11.5169 2.00000
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16 -10.7912 2.00000
17 -10.1181 2.00000
18 -9.9552 2.00000
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20 -9.7444 2.00000
21 -8.8020 2.00000
22 -8.3661 2.00000
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26 -7.5787 2.00000
27 -7.3258 2.00000
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29 -6.8667 2.00000
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31 -6.5583 2.00000
32 -6.4493 2.00000
33 -6.0450 2.00000
34 -5.9905 2.00000
35 -3.0092 1.04765
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1272 2.00000
2 -24.7673 2.00000
3 -24.2069 2.00000
4 -24.0506 2.00000
5 -24.0058 2.00000
6 -23.7107 2.00000
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11 -12.9002 2.00000
12 -12.1330 2.00000
13 -11.6207 2.00000
14 -11.5171 2.00000
15 -11.1495 2.00000
16 -10.7903 2.00000
17 -10.1188 2.00000
18 -9.9632 2.00000
19 -9.8513 2.00000
20 -9.7436 2.00000
21 -8.8002 2.00000
22 -8.3697 2.00000
23 -8.2070 2.00000
24 -7.9155 2.00000
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27 -7.3278 2.00000
28 -7.0532 2.00000
29 -6.8631 2.00000
30 -6.6977 2.00000
31 -6.5619 2.00000
32 -6.4459 2.00000
33 -6.0422 2.00000
34 -5.9959 2.00000
35 -2.9972 0.94636
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1268 2.00000
2 -24.7669 2.00000
3 -24.2066 2.00000
4 -24.0502 2.00000
5 -24.0054 2.00000
6 -23.7101 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.686 -16.770 -0.038 0.003 0.056 0.048 -0.003 -0.070
-16.770 20.579 0.048 -0.003 -0.071 -0.061 0.004 0.090
-0.038 0.048 -10.335 -0.048 -0.045 12.776 0.065 0.060
0.003 -0.003 -0.048 -10.260 -0.032 0.065 12.676 0.042
0.056 -0.071 -0.045 -0.032 -10.301 0.060 0.042 12.731
0.048 -0.061 12.776 0.065 0.060 -15.716 -0.087 -0.080
-0.003 0.004 0.065 12.676 0.042 -0.087 -15.580 -0.057
-0.070 0.090 0.060 0.042 12.731 -0.080 -0.057 -15.655
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.130 -0.007 -0.196 0.053 -0.003 -0.080
0.570 0.142 0.122 -0.007 -0.183 0.024 -0.001 -0.038
0.130 0.122 2.417 0.085 0.084 0.380 0.065 0.061
-0.007 -0.007 0.085 2.275 0.066 0.065 0.277 0.045
-0.196 -0.183 0.084 0.066 2.345 0.061 0.045 0.332
0.053 0.024 0.380 0.065 0.061 0.067 0.018 0.017
-0.003 -0.001 0.065 0.277 0.045 0.018 0.038 0.012
-0.080 -0.038 0.061 0.045 0.332 0.017 0.012 0.053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131003
Edisp (eV): -0.45805
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 963.56834 962.39315 -117.97662 520.60937 324.56361 446.66031
Hartree 1953.96895 1986.17094 1076.27688 403.49380 246.22776 378.29008
E(xc) -301.80333 -302.10114 -302.62059 0.15700 0.26173 0.03355
Local -3729.90271 -3782.06214 -1806.30479 -913.01762 -561.87738 -829.25773
n-local -144.57219 -145.65586 -147.59209 1.46103 1.15856 1.46955
augment 36.59729 38.09819 39.11256 -0.68210 -0.61314 0.16479
Kinetic 1199.98045 1220.81025 1237.08306 -11.81808 -9.75486 3.11252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.19762 -0.14769 -0.05818 -0.08021 -0.02432 -0.10765
-------------------------------------------------------------------------------------
Total -5.33049 -5.46397 -5.04944 0.12319 -0.05804 0.36540
in kB -8.54040 -8.75425 -8.09010 0.19737 -0.09298 0.58544
external pressure = -8.46 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.157E+03 -.253E+02 0.218E+03 -.172E+03 0.264E+02 -.229E+02 0.156E+02 -.107E+01 -.776E-02 0.118E-01 0.636E-02
0.131E+03 -.278E+03 0.428E+02 -.138E+03 0.313E+03 -.266E+02 0.635E+01 -.346E+02 -.163E+02 -.117E-01 -.471E-02 -.125E-03
-.197E+02 -.281E+02 -.316E+03 0.528E+02 0.280E+02 0.338E+03 -.330E+02 0.544E-01 -.223E+02 -.117E-01 -.551E-02 0.770E-03
-.221E+03 0.388E+02 0.708E+02 0.240E+03 -.606E+02 -.877E+02 -.190E+02 0.220E+02 0.171E+02 -.986E-02 -.158E-03 -.541E-02
0.220E+03 0.699E+02 -.196E+03 -.235E+03 -.364E+02 0.205E+03 0.153E+02 -.335E+02 -.850E+01 -.414E-03 0.186E-02 0.176E-02
-.564E+01 -.832E+02 0.199E+03 0.286E+02 0.105E+03 -.207E+03 -.230E+02 -.218E+02 0.729E+01 -.782E-02 -.850E-03 0.195E-02
-.184E+02 0.277E+03 0.881E+02 -.829E+01 -.303E+03 -.780E+02 0.267E+02 0.263E+02 -.101E+02 0.169E-02 -.221E-02 -.254E-02
0.482E+01 0.857E+02 0.112E+02 -.588E+01 -.862E+02 -.115E+02 0.108E+01 0.529E+00 0.208E+00 -.906E-02 -.696E-03 0.388E-02
-.359E+02 -.189E+02 -.388E+02 0.332E+02 0.208E+02 0.388E+02 0.269E+01 -.191E+01 -.137E-01 -.139E-01 -.106E-02 -.140E-02
-.118E+03 -.176E+03 -.455E+02 0.120E+03 0.183E+03 0.477E+02 -.233E+01 -.666E+01 -.216E+01 0.417E-02 0.447E-02 -.163E-02
0.176E+03 -.787E+01 0.145E+03 -.183E+03 0.761E+01 -.148E+03 0.664E+01 0.165E+00 0.291E+01 -.313E-03 0.107E-03 -.159E-03
0.118E+02 -.686E+02 0.222E+02 -.150E+02 0.724E+02 -.247E+02 0.328E+01 -.390E+01 0.243E+01 -.204E-02 0.128E-02 -.150E-02
-.699E+02 -.302E+02 0.114E+02 0.753E+02 0.310E+02 -.130E+02 -.546E+01 -.776E+00 0.158E+01 0.242E-02 0.780E-03 -.394E-03
-.185E+02 -.323E+02 -.717E+02 0.181E+02 0.328E+02 0.773E+02 0.433E+00 -.523E+00 -.565E+01 0.187E-03 0.513E-03 0.188E-02
0.275E+02 0.501E+02 0.584E+02 -.279E+02 -.546E+02 -.617E+02 0.351E+00 0.454E+01 0.324E+01 0.375E-03 0.546E-03 -.313E-03
0.718E+02 -.110E+01 -.164E+02 -.760E+02 0.989E+00 0.202E+02 0.417E+01 0.131E+00 -.384E+01 0.161E-02 0.289E-04 0.176E-03
0.281E+02 -.523E+02 0.551E+02 -.288E+02 0.569E+02 -.584E+02 0.615E+00 -.463E+01 0.326E+01 0.404E-03 -.258E-03 -.472E-04
0.457E+02 -.143E+02 0.801E+02 -.493E+02 0.112E+02 -.867E+02 0.346E+01 0.310E+01 0.657E+01 -.142E-03 0.660E-03 0.168E-02
-.369E+02 0.195E+02 0.504E+01 0.368E+02 -.195E+02 -.504E+01 0.316E-01 0.193E-01 0.570E-02 0.292E-02 0.379E-03 -.129E-03
0.454E+02 0.949E+02 -.549E+02 -.475E+02 -.102E+03 0.580E+02 0.217E+01 0.747E+01 -.306E+01 0.185E-03 -.162E-03 0.113E-02
-.846E+02 0.393E+02 0.639E+02 0.915E+02 -.405E+02 -.683E+02 -.694E+01 0.118E+01 0.443E+01 -.198E-02 -.550E-03 -.238E-05
0.917E+02 -.131E+02 -.625E+02 -.996E+02 0.136E+02 0.649E+02 0.790E+01 -.488E+00 -.239E+01 -.182E-02 -.150E-02 -.301E-03
-----------------------------------------------------------------------------------------------
0.314E+02 0.279E+02 0.264E+02 -.995E-13 0.112E-12 0.284E-13 -.314E+02 -.279E+02 -.264E+02 -.646E-01 0.478E-02 0.564E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64432 4.37749 5.13409 -0.013452 -0.033995 -0.011638
4.73673 6.90712 4.98938 -0.082536 0.070482 -0.126528
5.57580 6.01368 7.33672 0.042450 -0.035885 0.037749
7.37798 6.36314 5.42109 -0.029424 0.113891 0.074256
3.10533 3.51469 5.63670 -0.084914 -0.026999 0.048379
3.78490 4.72053 3.36931 0.013969 0.047936 0.019703
4.63372 2.15323 3.96767 0.035749 0.052311 -0.011347
4.30048 3.65964 4.52690 0.003443 0.022213 -0.066566
5.81345 5.90469 5.71527 0.000810 -0.034741 0.061517
7.75605 7.69256 5.84909 0.072019 -0.005226 -0.002806
2.49682 4.63891 2.73384 0.001259 -0.085711 0.047211
7.11046 8.44752 5.37027 0.015961 -0.047630 -0.058773
8.80002 7.84193 5.54458 0.027827 -0.001200 -0.024566
7.67040 7.78917 6.94209 0.024349 -0.046537 0.032267
2.43589 3.73870 2.09759 0.006059 0.038795 0.017856
1.68976 4.61139 3.48632 0.018403 0.015092 -0.022172
2.38591 5.53401 2.10637 -0.032558 -0.008608 -0.020741
4.33204 6.50886 4.19045 -0.048254 -0.017807 -0.038279
8.91175 5.36695 5.17657 -0.089084 0.010938 0.011446
2.87495 2.63687 5.97727 0.062903 0.005964 -0.019805
5.44869 2.04471 3.45237 0.012371 -0.042108 -0.005281
4.63898 6.06862 7.59008 0.042650 0.008825 0.058119
-----------------------------------------------------------------------------------
total drift: -0.012087 -0.008407 0.018990
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5781676115 eV
energy without entropy= -122.5218801567 energy(sigma->0) = -122.55940513
d Force = 0.4355075E-02[ 0.215E-02, 0.656E-02] d Energy = 0.4313871E-02 0.412E-04
d Force = 0.7619053E+00[ 0.782E+00, 0.741E+00] d Ewald = 0.7619472E+00-0.419E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004314 1 .order -0.004355 -0.006561 -0.002149
(g-gl).g = 0.133E-01 g.g = 0.146E-01 gl.gl = 0.163E-01
g(Force) = 0.146E-01 g(Stress)= 0.000E+00 ortho = 0.142E-02
gamma = 0.81598
trial = 0.41687
opt step = 0.63898 (harmonic = 0.61990) maximal distance =0.01150400
next E = -122.578734 (d E = -0.00488)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2227338E-03 (-0.2803058E-01)
number of electron 68.9999984 magnetization
augmentation part 4.6278160 magnetization
free energy = -0.122120338818E+03 energy without entropy= -0.122064050994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4276637E-03 (-0.5436831E-03)
number of electron 68.9999984 magnetization
augmentation part 4.6276062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9853
0.9853
free energy = -0.122120766481E+03 energy without entropy= -0.122064479063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.6097544E-04 (-0.1469902E-04)
number of electron 68.9999984 magnetization
augmentation part 4.6278410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
0.9844 2.0439
free energy = -0.122120705506E+03 energy without entropy= -0.122064418214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1280404E-04 (-0.1313952E-04)
number of electron 68.9999984 magnetization
augmentation part 4.6280792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
2.0924 0.9468 0.9468
free energy = -0.122120692702E+03 energy without entropy= -0.122064405576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2952249E-05 (-0.2829543E-05)
number of electron 68.9999984 magnetization
augmentation part 4.6280792 magnetization
free energy = -0.122120695654E+03 energy without entropy= -0.122064408619E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7521 2 -79.4013 3 -79.5802 4 -79.9809 5 -79.8384
6 -79.8191 7 -79.9086 8 -93.6788 9 -93.4918 10 -58.6720
11 -58.7490 12 -40.9579 13 -40.9495 14 -40.8887 15 -41.0184
16 -40.8812 17 -41.0828 18 -43.3878 19 -39.1761 20 -44.1400
21 -44.2080 22 -43.8695
E-fermi : -2.9895 XC(G=0): -2.7320 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1259 2.00000
2 -24.7604 2.00000
3 -24.2057 2.00000
4 -24.0395 2.00000
5 -24.0166 2.00000
6 -23.7036 2.00000
7 -23.5248 2.00000
8 -16.0896 2.00000
9 -15.9136 2.00000
10 -13.5100 2.00000
11 -12.8978 2.00000
12 -12.1424 2.00000
13 -11.6242 2.00000
14 -11.5076 2.00000
15 -11.1450 2.00000
16 -10.7773 2.00000
17 -10.1174 2.00000
18 -9.9462 2.00000
19 -9.8563 2.00000
20 -9.7298 2.00000
21 -8.8011 2.00000
22 -8.3701 2.00000
23 -8.2043 2.00000
24 -7.9298 2.00000
25 -7.6367 2.00000
26 -7.5716 2.00000
27 -7.3178 2.00000
28 -7.0571 2.00000
29 -6.8726 2.00000
30 -6.6970 2.00000
31 -6.5609 2.00000
32 -6.4478 2.00000
33 -6.0408 2.00000
34 -5.9844 2.00000
35 -2.9947 1.04334
36 -0.3387 -0.00000
37 0.7110 -0.00000
38 0.9318 -0.00000
39 0.9603 -0.00000
40 1.2226 -0.00000
41 1.3437 -0.00000
42 1.8686 -0.00000
43 2.0034 -0.00000
44 2.1143 -0.00000
45 2.2875 -0.00000
46 2.4076 0.00000
47 2.4374 0.00000
48 2.4494 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1263 2.00000
2 -24.7609 2.00000
3 -24.2063 2.00000
4 -24.0399 2.00000
5 -24.0172 2.00000
6 -23.7042 2.00000
7 -23.5254 2.00000
8 -16.0899 2.00000
9 -15.9137 2.00000
10 -13.5102 2.00000
11 -12.8984 2.00000
12 -12.1433 2.00000
13 -11.6249 2.00000
14 -11.5086 2.00000
15 -11.1457 2.00000
16 -10.7766 2.00000
17 -10.1186 2.00000
18 -9.9554 2.00000
19 -9.8489 2.00000
20 -9.7296 2.00000
21 -8.8013 2.00000
22 -8.3709 2.00000
23 -8.2056 2.00000
24 -7.9300 2.00000
25 -7.6376 2.00000
26 -7.5743 2.00000
27 -7.3181 2.00000
28 -7.0583 2.00000
29 -6.8702 2.00000
30 -6.6976 2.00000
31 -6.5662 2.00000
32 -6.4466 2.00000
33 -6.0354 2.00000
34 -5.9948 2.00000
35 -2.9838 0.95168
36 -0.2868 -0.00000
37 0.4420 -0.00000
38 0.8907 -0.00000
39 1.1296 -0.00000
40 1.2671 -0.00000
41 1.5121 -0.00000
42 1.7068 -0.00000
43 1.8491 -0.00000
44 2.0165 -0.00000
45 2.0512 -0.00000
46 2.3593 0.00000
47 2.4006 0.00000
48 2.5781 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1264 2.00000
2 -24.7608 2.00000
3 -24.2062 2.00000
4 -24.0399 2.00000
5 -24.0170 2.00000
6 -23.7042 2.00000
7 -23.5254 2.00000
8 -16.0900 2.00000
9 -15.9137 2.00000
10 -13.5100 2.00000
11 -12.8987 2.00000
12 -12.1433 2.00000
13 -11.6248 2.00000
14 -11.5085 2.00000
15 -11.1457 2.00000
16 -10.7776 2.00000
17 -10.1180 2.00000
18 -9.9466 2.00000
19 -9.8569 2.00000
20 -9.7303 2.00000
21 -8.8031 2.00000
22 -8.3673 2.00000
23 -8.2033 2.00000
24 -7.9312 2.00000
25 -7.6377 2.00000
26 -7.5767 2.00000
27 -7.3160 2.00000
28 -7.0594 2.00000
29 -6.8737 2.00000
30 -6.6973 2.00000
31 -6.5623 2.00000
32 -6.4499 2.00000
33 -6.0384 2.00000
34 -5.9895 2.00000
35 -2.9963 1.05734
36 -0.1392 -0.00000
37 0.2199 -0.00000
38 0.9701 -0.00000
39 1.1565 -0.00000
40 1.3461 -0.00000
41 1.5005 -0.00000
42 1.7643 -0.00000
43 1.7887 -0.00000
44 1.8765 -0.00000
45 2.0365 -0.00000
46 2.3266 -0.00000
47 2.4203 0.00000
48 2.7311 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1264 2.00000
2 -24.7607 2.00000
3 -24.2062 2.00000
4 -24.0400 2.00000
5 -24.0171 2.00000
6 -23.7041 2.00000
7 -23.5253 2.00000
8 -16.0899 2.00000
9 -15.9137 2.00000
10 -13.5103 2.00000
11 -12.8983 2.00000
12 -12.1432 2.00000
13 -11.6249 2.00000
14 -11.5084 2.00000
15 -11.1455 2.00000
16 -10.7778 2.00000
17 -10.1180 2.00000
18 -9.9467 2.00000
19 -9.8567 2.00000
20 -9.7303 2.00000
21 -8.8016 2.00000
22 -8.3704 2.00000
23 -8.2052 2.00000
24 -7.9307 2.00000
25 -7.6382 2.00000
26 -7.5725 2.00000
27 -7.3184 2.00000
28 -7.0581 2.00000
29 -6.8739 2.00000
30 -6.6983 2.00000
31 -6.5619 2.00000
32 -6.4489 2.00000
33 -6.0421 2.00000
34 -5.9850 2.00000
35 -2.9941 1.03884
36 -0.1473 -0.00000
37 0.2427 -0.00000
38 1.0186 -0.00000
39 1.1048 -0.00000
40 1.1916 -0.00000
41 1.4398 -0.00000
42 1.7230 -0.00000
43 1.8458 -0.00000
44 2.0427 -0.00000
45 2.1490 -0.00000
46 2.3918 0.00000
47 2.5406 0.00000
48 2.6188 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1263 2.00000
2 -24.7607 2.00000
3 -24.2061 2.00000
4 -24.0400 2.00000
5 -24.0172 2.00000
6 -23.7041 2.00000
7 -23.5254 2.00000
8 -16.0899 2.00000
9 -15.9136 2.00000
10 -13.5098 2.00000
11 -12.8989 2.00000
12 -12.1431 2.00000
13 -11.6249 2.00000
14 -11.5087 2.00000
15 -11.1457 2.00000
16 -10.7763 2.00000
17 -10.1186 2.00000
18 -9.9551 2.00000
19 -9.8490 2.00000
20 -9.7295 2.00000
21 -8.8028 2.00000
22 -8.3675 2.00000
23 -8.2036 2.00000
24 -7.9307 2.00000
25 -7.6378 2.00000
26 -7.5786 2.00000
27 -7.3156 2.00000
28 -7.0590 2.00000
29 -6.8701 2.00000
30 -6.6964 2.00000
31 -6.5666 2.00000
32 -6.4478 2.00000
33 -6.0320 2.00000
34 -5.9991 2.00000
35 -2.9850 0.96185
36 -0.0967 -0.00000
37 0.3872 -0.00000
38 0.5888 -0.00000
39 0.9387 -0.00000
40 1.3513 -0.00000
41 1.4477 -0.00000
42 1.7805 -0.00000
43 1.9405 -0.00000
44 1.9967 -0.00000
45 2.1419 -0.00000
46 2.3454 0.00000
47 2.4212 0.00000
48 2.6961 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1263 2.00000
2 -24.7608 2.00000
3 -24.2062 2.00000
4 -24.0400 2.00000
5 -24.0172 2.00000
6 -23.7042 2.00000
7 -23.5253 2.00000
8 -16.0899 2.00000
9 -15.9137 2.00000
10 -13.5100 2.00000
11 -12.8986 2.00000
12 -12.1432 2.00000
13 -11.6247 2.00000
14 -11.5088 2.00000
15 -11.1456 2.00000
16 -10.7774 2.00000
17 -10.1180 2.00000
18 -9.9468 2.00000
19 -9.8567 2.00000
20 -9.7301 2.00000
21 -8.8030 2.00000
22 -8.3672 2.00000
23 -8.2032 2.00000
24 -7.9312 2.00000
25 -7.6381 2.00000
26 -7.5769 2.00000
27 -7.3159 2.00000
28 -7.0591 2.00000
29 -6.8736 2.00000
30 -6.6974 2.00000
31 -6.5626 2.00000
32 -6.4500 2.00000
33 -6.0385 2.00000
34 -5.9891 2.00000
35 -2.9952 1.04781
36 0.0052 -0.00000
37 0.3716 -0.00000
38 0.6393 -0.00000
39 0.7328 -0.00000
40 1.3268 -0.00000
41 1.5050 -0.00000
42 1.7394 -0.00000
43 1.9525 -0.00000
44 2.1494 -0.00000
45 2.1825 -0.00000
46 2.2646 -0.00000
47 2.4370 0.00000
48 2.6276 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1263 2.00000
2 -24.7608 2.00000
3 -24.2062 2.00000
4 -24.0400 2.00000
5 -24.0171 2.00000
6 -23.7042 2.00000
7 -23.5254 2.00000
8 -16.0900 2.00000
9 -15.9137 2.00000
10 -13.5101 2.00000
11 -12.8984 2.00000
12 -12.1431 2.00000
13 -11.6247 2.00000
14 -11.5090 2.00000
15 -11.1455 2.00000
16 -10.7765 2.00000
17 -10.1187 2.00000
18 -9.9554 2.00000
19 -9.8491 2.00000
20 -9.7294 2.00000
21 -8.8012 2.00000
22 -8.3709 2.00000
23 -8.2057 2.00000
24 -7.9300 2.00000
25 -7.6381 2.00000
26 -7.5743 2.00000
27 -7.3180 2.00000
28 -7.0580 2.00000
29 -6.8698 2.00000
30 -6.6975 2.00000
31 -6.5662 2.00000
32 -6.4467 2.00000
33 -6.0355 2.00000
34 -5.9947 2.00000
35 -2.9832 0.94611
36 -0.1188 -0.00000
37 0.3804 -0.00000
38 0.7082 -0.00000
39 0.8914 -0.00000
40 1.2100 -0.00000
41 1.5077 -0.00000
42 1.8274 -0.00000
43 1.8563 -0.00000
44 2.0288 -0.00000
45 2.1598 -0.00000
46 2.3042 -0.00000
47 2.3367 0.00000
48 2.6902 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1259 2.00000
2 -24.7604 2.00000
3 -24.2058 2.00000
4 -24.0397 2.00000
5 -24.0167 2.00000
6 -23.7036 2.00000
7 -23.5249 2.00000
8 -16.0899 2.00000
9 -15.9134 2.00000
10 -13.5095 2.00000
11 -12.8984 2.00000
12 -12.1426 2.00000
13 -11.6242 2.00000
14 -11.5086 2.00000
15 -11.1453 2.00000
16 -10.7756 2.00000
17 -10.1185 2.00000
18 -9.9547 2.00000
19 -9.8488 2.00000
20 -9.7288 2.00000
21 -8.8023 2.00000
22 -8.3667 2.00000
23 -8.2031 2.00000
24 -7.9300 2.00000
25 -7.6376 2.00000
26 -7.5780 2.00000
27 -7.3147 2.00000
28 -7.0585 2.00000
29 -6.8693 2.00000
30 -6.6959 2.00000
31 -6.5661 2.00000
32 -6.4470 2.00000
33 -6.0313 2.00000
34 -5.9978 2.00000
35 -2.9840 0.95303
36 0.0454 -0.00000
37 0.4919 -0.00000
38 0.6850 -0.00000
39 0.8139 -0.00000
40 1.0366 -0.00000
41 1.1118 -0.00000
42 1.3587 -0.00000
43 1.5985 -0.00000
44 2.3224 -0.00000
45 2.4223 0.00000
46 2.6006 0.00000
47 2.7706 0.00000
48 2.9122 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
13.685 -16.769 -0.038 0.002 0.056 0.048 -0.003 -0.070
-16.769 20.577 0.049 -0.003 -0.071 -0.062 0.004 0.090
-0.038 0.049 -10.334 -0.048 -0.044 12.775 0.065 0.059
0.002 -0.003 -0.048 -10.258 -0.031 0.065 12.674 0.042
0.056 -0.071 -0.044 -0.031 -10.300 0.059 0.042 12.729
0.048 -0.062 12.775 0.065 0.059 -15.714 -0.087 -0.080
-0.003 0.004 0.065 12.674 0.042 -0.087 -15.578 -0.056
-0.070 0.090 0.059 0.042 12.729 -0.080 -0.056 -15.652
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.132 -0.006 -0.195 0.054 -0.002 -0.080
0.569 0.141 0.123 -0.006 -0.183 0.025 -0.001 -0.038
0.132 0.123 2.417 0.085 0.083 0.380 0.065 0.061
-0.006 -0.006 0.085 2.274 0.065 0.065 0.277 0.044
-0.195 -0.183 0.083 0.065 2.343 0.061 0.044 0.332
0.054 0.025 0.380 0.065 0.061 0.067 0.018 0.017
-0.002 -0.001 0.065 0.277 0.044 0.018 0.038 0.012
-0.080 -0.038 0.061 0.044 0.332 0.017 0.012 0.053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131003
Edisp (eV): -0.45792
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 963.22661 962.04865 -117.71296 519.53368 324.54758 446.21434
Hartree 1954.18459 1985.99890 1075.87342 403.11583 246.71314 378.21952
E(xc) -301.78559 -302.08453 -302.59951 0.15913 0.26089 0.03319
Local -3729.92617 -3781.70164 -1805.99792 -911.60996 -562.52177 -828.83561
n-local -144.52472 -145.57158 -147.51060 1.39800 1.13505 1.46077
augment 36.59566 38.09959 39.09577 -0.67953 -0.60285 0.16893
Kinetic 1199.93773 1220.81187 1236.77459 -11.77617 -9.60515 3.16907
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.19798 -0.14901 -0.05689 -0.08140 -0.02467 -0.10776
-------------------------------------------------------------------------------------
Total -5.45955 -5.51742 -5.10377 0.05959 -0.09778 0.32244
in kB -8.74717 -8.83989 -8.17714 0.09547 -0.15666 0.51661
external pressure = -8.59 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.157E+03 -.250E+02 0.218E+03 -.173E+03 0.259E+02 -.230E+02 0.156E+02 -.968E+00 -.970E-02 0.435E-02 0.297E-02
0.132E+03 -.278E+03 0.427E+02 -.138E+03 0.313E+03 -.265E+02 0.648E+01 -.346E+02 -.163E+02 -.105E-01 -.370E-02 -.103E-02
-.197E+02 -.284E+02 -.316E+03 0.528E+02 0.285E+02 0.338E+03 -.331E+02 -.145E+00 -.222E+02 -.107E-01 -.454E-02 0.791E-03
-.220E+03 0.384E+02 0.706E+02 0.239E+03 -.602E+02 -.876E+02 -.189E+02 0.220E+02 0.170E+02 -.658E-02 -.115E-02 -.337E-02
0.220E+03 0.703E+02 -.196E+03 -.236E+03 -.370E+02 0.204E+03 0.155E+02 -.335E+02 -.831E+01 -.101E-02 -.705E-05 0.149E-02
-.554E+01 -.832E+02 0.200E+03 0.285E+02 0.105E+03 -.207E+03 -.230E+02 -.218E+02 0.732E+01 -.645E-02 -.176E-02 0.526E-03
-.187E+02 0.277E+03 0.881E+02 -.792E+01 -.303E+03 -.780E+02 0.267E+02 0.263E+02 -.101E+02 -.298E-02 -.507E-03 -.122E-02
0.434E+01 0.857E+02 0.110E+02 -.547E+01 -.863E+02 -.113E+02 0.125E+01 0.571E+00 0.191E+00 -.719E-02 -.105E-02 0.207E-02
-.358E+02 -.192E+02 -.390E+02 0.331E+02 0.211E+02 0.391E+02 0.282E+01 -.188E+01 0.807E-01 -.957E-02 -.166E-02 -.100E-02
-.118E+03 -.176E+03 -.456E+02 0.120E+03 0.183E+03 0.478E+02 -.234E+01 -.663E+01 -.216E+01 0.166E-02 0.105E-02 -.152E-02
0.176E+03 -.782E+01 0.145E+03 -.183E+03 0.756E+01 -.148E+03 0.664E+01 0.173E+00 0.291E+01 0.746E-03 -.591E-03 -.475E-03
0.116E+02 -.685E+02 0.222E+02 -.148E+02 0.723E+02 -.247E+02 0.324E+01 -.389E+01 0.242E+01 -.148E-02 0.797E-03 -.977E-03
-.699E+02 -.300E+02 0.115E+02 0.753E+02 0.308E+02 -.131E+02 -.545E+01 -.760E+00 0.158E+01 0.174E-02 0.341E-03 -.336E-03
-.186E+02 -.323E+02 -.716E+02 0.182E+02 0.327E+02 0.772E+02 0.416E+00 -.527E+00 -.562E+01 0.231E-04 0.226E-03 0.116E-02
0.275E+02 0.501E+02 0.584E+02 -.279E+02 -.546E+02 -.617E+02 0.345E+00 0.454E+01 0.324E+01 0.459E-03 0.285E-03 -.227E-03
0.718E+02 -.116E+01 -.164E+02 -.759E+02 0.106E+01 0.202E+02 0.417E+01 0.124E+00 -.384E+01 0.148E-02 -.158E-03 -.468E-05
0.281E+02 -.523E+02 0.551E+02 -.288E+02 0.569E+02 -.584E+02 0.617E+00 -.463E+01 0.326E+01 0.459E-03 -.429E-03 -.709E-04
0.456E+02 -.145E+02 0.803E+02 -.490E+02 0.114E+02 -.868E+02 0.344E+01 0.308E+01 0.657E+01 -.757E-03 -.556E-05 0.536E-03
-.370E+02 0.197E+02 0.507E+01 0.369E+02 -.197E+02 -.507E+01 0.318E-01 0.193E-01 0.567E-02 0.189E-02 0.111E-03 -.103E-03
0.451E+02 0.947E+02 -.553E+02 -.471E+02 -.102E+03 0.584E+02 0.213E+01 0.743E+01 -.309E+01 0.231E-03 0.876E-04 0.653E-03
-.846E+02 0.391E+02 0.639E+02 0.916E+02 -.403E+02 -.684E+02 -.695E+01 0.116E+01 0.444E+01 -.183E-02 -.168E-03 -.314E-04
0.915E+02 -.126E+02 -.626E+02 -.993E+02 0.131E+02 0.650E+02 0.786E+01 -.449E+00 -.239E+01 -.172E-02 -.112E-02 -.215E-04
-----------------------------------------------------------------------------------------------
0.310E+02 0.278E+02 0.259E+02 -.426E-13 -.160E-13 -.242E-12 -.309E+02 -.278E+02 -.259E+02 -.618E-01 -.959E-02 -.177E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64608 4.37935 5.13377 -0.090273 -0.101197 -0.042344
4.73462 6.90625 4.99054 -0.150220 0.104002 -0.193499
5.57603 6.01543 7.33701 -0.032542 -0.037185 0.049220
7.37609 6.36455 5.42127 -0.053749 0.115402 0.075928
3.10521 3.51425 5.63425 -0.140475 -0.093277 0.116667
3.78486 4.72023 3.36957 -0.003467 0.051513 0.013950
4.63640 2.15351 3.96681 0.016959 0.062140 0.004543
4.29990 3.65910 4.52734 0.110465 0.053237 -0.105962
5.80993 5.90578 5.71464 0.115631 -0.037762 0.121667
7.75750 7.69279 5.84888 0.068111 0.028049 0.007708
2.49600 4.63857 2.73415 0.017412 -0.085177 0.048452
7.11413 8.45145 5.36919 0.035888 -0.084524 -0.033518
8.80198 7.83938 5.54288 0.015173 -0.003164 -0.019050
7.67440 7.79088 6.94346 0.019349 -0.053392 -0.014793
2.43598 3.73816 2.09801 0.000387 0.040342 0.022119
1.68884 4.61231 3.48653 0.020752 0.009192 -0.021643
2.38489 5.53326 2.10619 -0.028072 -0.006311 -0.021241
4.33153 6.50949 4.18922 -0.037804 -0.004570 -0.011507
8.90292 5.36036 5.17584 -0.089731 0.014264 0.011945
2.87755 2.63641 5.98006 0.076414 0.062057 -0.039949
5.45139 2.04696 3.45155 0.022582 -0.040825 -0.009795
4.63820 6.06595 7.59284 0.107210 0.007185 0.041102
-----------------------------------------------------------------------------------
total drift: -0.011451 -0.013576 0.020210
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5786108481 eV
energy without entropy= -122.5223238133 energy(sigma->0) = -122.55984850
d Force = 0.4839512E-03[-0.177E-03, 0.114E-02] d Energy = 0.4432366E-03 0.407E-04
d Force = 0.4225614E+00[ 0.428E+00, 0.417E+00] d Ewald = 0.4225682E+00-0.688E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2504636E-02 (-0.9360236E-01)
number of electron 68.9999997 magnetization
augmentation part 4.6278275 magnetization
free energy = -0.122123197338E+03 energy without entropy= -0.122066908032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1405848E-02 (-0.1711039E-02)
number of electron 68.9999997 magnetization
augmentation part 4.6275253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
0.9169
free energy = -0.122124603186E+03 energy without entropy= -0.122068314472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1153487E-03 (-0.3918356E-04)
number of electron 68.9999997 magnetization
augmentation part 4.6276903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
0.9864 2.0910
free energy = -0.122124487838E+03 energy without entropy= -0.122068199027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9185594E-05 (-0.4776721E-04)
number of electron 68.9999997 magnetization
augmentation part 4.6281983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
2.2257 0.8510 0.7730
free energy = -0.122124497023E+03 energy without entropy= -0.122068207976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1542498E-05 (-0.8175112E-05)
number of electron 68.9999997 magnetization
augmentation part 4.6281983 magnetization
free energy = -0.122124498566E+03 energy without entropy= -0.122068209644E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7555 2 -79.3966 3 -79.5869 4 -79.9830 5 -79.8423
6 -79.8215 7 -79.9139 8 -93.6861 9 -93.4972 10 -58.6736
11 -58.7508 12 -40.9357 13 -40.9409 14 -40.8666 15 -41.0336
16 -40.8914 17 -41.0694 18 -43.3979 19 -39.1638 20 -44.1624
21 -44.2108 22 -43.8701
E-fermi : -2.9759 XC(G=0): -2.7310 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1272 2.00000
2 -24.7617 2.00000
3 -24.2080 2.00000
4 -24.0409 2.00000
5 -24.0239 2.00000
6 -23.7066 2.00000
7 -23.5253 2.00000
8 -16.0925 2.00000
9 -15.9059 2.00000
10 -13.5121 2.00000
11 -12.9008 2.00000
12 -12.1469 2.00000
13 -11.6225 2.00000
14 -11.5123 2.00000
15 -11.1444 2.00000
16 -10.7724 2.00000
17 -10.1161 2.00000
18 -9.9456 2.00000
19 -9.8617 2.00000
20 -9.7268 2.00000
21 -8.8024 2.00000
22 -8.3706 2.00000
23 -8.2068 2.00000
24 -7.9320 2.00000
25 -7.6366 2.00000
26 -7.5711 2.00000
27 -7.3077 2.00000
28 -7.0574 2.00000
29 -6.8757 2.00000
30 -6.6992 2.00000
31 -6.5648 2.00000
32 -6.4502 2.00000
33 -6.0423 2.00000
34 -5.9847 2.00000
35 -2.9809 1.04278
36 -0.3388 -0.00000
37 0.7068 -0.00000
38 0.9429 -0.00000
39 0.9587 -0.00000
40 1.2225 -0.00000
41 1.3438 -0.00000
42 1.8709 -0.00000
43 2.0020 -0.00000
44 2.1143 -0.00000
45 2.2907 -0.00000
46 2.4090 0.00000
47 2.4372 0.00000
48 2.4498 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1276 2.00000
2 -24.7622 2.00000
3 -24.2086 2.00000
4 -24.0414 2.00000
5 -24.0246 2.00000
6 -23.7072 2.00000
7 -23.5259 2.00000
8 -16.0928 2.00000
9 -15.9061 2.00000
10 -13.5123 2.00000
11 -12.9014 2.00000
12 -12.1478 2.00000
13 -11.6232 2.00000
14 -11.5133 2.00000
15 -11.1450 2.00000
16 -10.7718 2.00000
17 -10.1175 2.00000
18 -9.9546 2.00000
19 -9.8541 2.00000
20 -9.7268 2.00000
21 -8.8026 2.00000
22 -8.3713 2.00000
23 -8.2081 2.00000
24 -7.9323 2.00000
25 -7.6374 2.00000
26 -7.5737 2.00000
27 -7.3083 2.00000
28 -7.0585 2.00000
29 -6.8732 2.00000
30 -6.6999 2.00000
31 -6.5700 2.00000
32 -6.4489 2.00000
33 -6.0373 2.00000
34 -5.9947 2.00000
35 -2.9702 0.95191
36 -0.2879 -0.00000
37 0.4444 -0.00000
38 0.8906 -0.00000
39 1.1328 -0.00000
40 1.2688 -0.00000
41 1.5114 -0.00000
42 1.7078 -0.00000
43 1.8489 -0.00000
44 2.0198 -0.00000
45 2.0520 -0.00000
46 2.3609 0.00000
47 2.4000 0.00000
48 2.5750 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1277 2.00000
2 -24.7622 2.00000
3 -24.2086 2.00000
4 -24.0414 2.00000
5 -24.0244 2.00000
6 -23.7072 2.00000
7 -23.5259 2.00000
8 -16.0929 2.00000
9 -15.9060 2.00000
10 -13.5122 2.00000
11 -12.9017 2.00000
12 -12.1478 2.00000
13 -11.6231 2.00000
14 -11.5132 2.00000
15 -11.1451 2.00000
16 -10.7727 2.00000
17 -10.1167 2.00000
18 -9.9460 2.00000
19 -9.8623 2.00000
20 -9.7273 2.00000
21 -8.8045 2.00000
22 -8.3677 2.00000
23 -8.2058 2.00000
24 -7.9334 2.00000
25 -7.6377 2.00000
26 -7.5760 2.00000
27 -7.3060 2.00000
28 -7.0596 2.00000
29 -6.8768 2.00000
30 -6.6994 2.00000
31 -6.5661 2.00000
32 -6.4523 2.00000
33 -6.0402 2.00000
34 -5.9895 2.00000
35 -2.9826 1.05727
36 -0.1392 -0.00000
37 0.2196 -0.00000
38 0.9770 -0.00000
39 1.1519 -0.00000
40 1.3449 -0.00000
41 1.5074 -0.00000
42 1.7649 -0.00000
43 1.7866 -0.00000
44 1.8807 -0.00000
45 2.0342 -0.00000
46 2.3258 -0.00000
47 2.4190 0.00000
48 2.7349 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1277 2.00000
2 -24.7621 2.00000
3 -24.2085 2.00000
4 -24.0415 2.00000
5 -24.0244 2.00000
6 -23.7071 2.00000
7 -23.5258 2.00000
8 -16.0928 2.00000
9 -15.9061 2.00000
10 -13.5125 2.00000
11 -12.9013 2.00000
12 -12.1477 2.00000
13 -11.6232 2.00000
14 -11.5131 2.00000
15 -11.1449 2.00000
16 -10.7729 2.00000
17 -10.1167 2.00000
18 -9.9461 2.00000
19 -9.8621 2.00000
20 -9.7273 2.00000
21 -8.8030 2.00000
22 -8.3709 2.00000
23 -8.2076 2.00000
24 -7.9329 2.00000
25 -7.6380 2.00000
26 -7.5720 2.00000
27 -7.3083 2.00000
28 -7.0583 2.00000
29 -6.8770 2.00000
30 -6.7005 2.00000
31 -6.5657 2.00000
32 -6.4513 2.00000
33 -6.0436 2.00000
34 -5.9853 2.00000
35 -2.9804 1.03813
36 -0.1451 -0.00000
37 0.2379 -0.00000
38 1.0273 -0.00000
39 1.1048 -0.00000
40 1.1937 -0.00000
41 1.4370 -0.00000
42 1.7214 -0.00000
43 1.8428 -0.00000
44 2.0397 -0.00000
45 2.1550 -0.00000
46 2.3959 0.00000
47 2.5415 0.00000
48 2.6202 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1276 2.00000
2 -24.7621 2.00000
3 -24.2084 2.00000
4 -24.0414 2.00000
5 -24.0245 2.00000
6 -23.7071 2.00000
7 -23.5258 2.00000
8 -16.0928 2.00000
9 -15.9059 2.00000
10 -13.5120 2.00000
11 -12.9019 2.00000
12 -12.1476 2.00000
13 -11.6232 2.00000
14 -11.5134 2.00000
15 -11.1451 2.00000
16 -10.7715 2.00000
17 -10.1175 2.00000
18 -9.9543 2.00000
19 -9.8542 2.00000
20 -9.7267 2.00000
21 -8.8041 2.00000
22 -8.3679 2.00000
23 -8.2061 2.00000
24 -7.9329 2.00000
25 -7.6378 2.00000
26 -7.5777 2.00000
27 -7.3058 2.00000
28 -7.0592 2.00000
29 -6.8732 2.00000
30 -6.6986 2.00000
31 -6.5704 2.00000
32 -6.4501 2.00000
33 -6.0342 2.00000
34 -5.9986 2.00000
35 -2.9714 0.96254
36 -0.0996 -0.00000
37 0.3862 -0.00000
38 0.6018 -0.00000
39 0.9344 -0.00000
40 1.3525 -0.00000
41 1.4460 -0.00000
42 1.7828 -0.00000
43 1.9402 -0.00000
44 1.9945 -0.00000
45 2.1450 -0.00000
46 2.3487 0.00000
47 2.4153 0.00000
48 2.6967 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1276 2.00000
2 -24.7621 2.00000
3 -24.2085 2.00000
4 -24.0414 2.00000
5 -24.0245 2.00000
6 -23.7072 2.00000
7 -23.5258 2.00000
8 -16.0928 2.00000
9 -15.9060 2.00000
10 -13.5121 2.00000
11 -12.9016 2.00000
12 -12.1477 2.00000
13 -11.6230 2.00000
14 -11.5134 2.00000
15 -11.1450 2.00000
16 -10.7725 2.00000
17 -10.1168 2.00000
18 -9.9461 2.00000
19 -9.8621 2.00000
20 -9.7271 2.00000
21 -8.8043 2.00000
22 -8.3676 2.00000
23 -8.2057 2.00000
24 -7.9334 2.00000
25 -7.6381 2.00000
26 -7.5762 2.00000
27 -7.3059 2.00000
28 -7.0593 2.00000
29 -6.8768 2.00000
30 -6.6995 2.00000
31 -6.5665 2.00000
32 -6.4524 2.00000
33 -6.0402 2.00000
34 -5.9893 2.00000
35 -2.9815 1.04763
36 0.0080 -0.00000
37 0.3654 -0.00000
38 0.6419 -0.00000
39 0.7347 -0.00000
40 1.3321 -0.00000
41 1.5038 -0.00000
42 1.7422 -0.00000
43 1.9492 -0.00000
44 2.1505 -0.00000
45 2.1802 -0.00000
46 2.2648 -0.00000
47 2.4433 0.00000
48 2.6265 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1276 2.00000
2 -24.7621 2.00000
3 -24.2085 2.00000
4 -24.0415 2.00000
5 -24.0244 2.00000
6 -23.7072 2.00000
7 -23.5259 2.00000
8 -16.0929 2.00000
9 -15.9060 2.00000
10 -13.5122 2.00000
11 -12.9014 2.00000
12 -12.1476 2.00000
13 -11.6231 2.00000
14 -11.5136 2.00000
15 -11.1448 2.00000
16 -10.7717 2.00000
17 -10.1176 2.00000
18 -9.9547 2.00000
19 -9.8543 2.00000
20 -9.7265 2.00000
21 -8.8025 2.00000
22 -8.3713 2.00000
23 -8.2081 2.00000
24 -7.9322 2.00000
25 -7.6379 2.00000
26 -7.5737 2.00000
27 -7.3082 2.00000
28 -7.0582 2.00000
29 -6.8729 2.00000
30 -6.6997 2.00000
31 -6.5700 2.00000
32 -6.4490 2.00000
33 -6.0373 2.00000
34 -5.9946 2.00000
35 -2.9695 0.94614
36 -0.1180 -0.00000
37 0.3763 -0.00000
38 0.7117 -0.00000
39 0.8927 -0.00000
40 1.2143 -0.00000
41 1.5064 -0.00000
42 1.8280 -0.00000
43 1.8607 -0.00000
44 2.0317 -0.00000
45 2.1588 -0.00000
46 2.3041 -0.00000
47 2.3342 -0.00000
48 2.6902 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1272 2.00000
2 -24.7617 2.00000
3 -24.2081 2.00000
4 -24.0411 2.00000
5 -24.0241 2.00000
6 -23.7067 2.00000
7 -23.5254 2.00000
8 -16.0928 2.00000
9 -15.9057 2.00000
10 -13.5116 2.00000
11 -12.9014 2.00000
12 -12.1471 2.00000
13 -11.6226 2.00000
14 -11.5132 2.00000
15 -11.1446 2.00000
16 -10.7707 2.00000
17 -10.1174 2.00000
18 -9.9540 2.00000
19 -9.8540 2.00000
20 -9.7259 2.00000
21 -8.8036 2.00000
22 -8.3672 2.00000
23 -8.2056 2.00000
24 -7.9322 2.00000
25 -7.6375 2.00000
26 -7.5772 2.00000
27 -7.3050 2.00000
28 -7.0586 2.00000
29 -6.8724 2.00000
30 -6.6981 2.00000
31 -6.5699 2.00000
32 -6.4493 2.00000
33 -6.0335 2.00000
34 -5.9975 2.00000
35 -2.9704 0.95359
36 0.0446 -0.00000
37 0.4862 -0.00000
38 0.6994 -0.00000
39 0.8138 -0.00000
40 1.0375 -0.00000
41 1.1054 -0.00000
42 1.3633 -0.00000
43 1.5983 -0.00000
44 2.3211 -0.00000
45 2.4214 0.00000
46 2.6044 0.00000
47 2.7673 0.00000
48 2.9149 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
13.686 -16.769 -0.038 0.002 0.056 0.048 -0.002 -0.071
-16.769 20.578 0.049 -0.003 -0.071 -0.062 0.003 0.090
-0.038 0.049 -10.335 -0.049 -0.044 12.776 0.065 0.059
0.002 -0.003 -0.049 -10.259 -0.031 0.065 12.675 0.042
0.056 -0.071 -0.044 -0.031 -10.300 0.059 0.042 12.730
0.048 -0.062 12.776 0.065 0.059 -15.716 -0.087 -0.079
-0.002 0.003 0.065 12.675 0.042 -0.087 -15.580 -0.056
-0.071 0.090 0.059 0.042 12.730 -0.079 -0.056 -15.654
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.133 -0.005 -0.195 0.054 -0.002 -0.080
0.569 0.141 0.124 -0.005 -0.184 0.025 -0.001 -0.038
0.133 0.124 2.417 0.085 0.082 0.380 0.065 0.060
-0.005 -0.005 0.085 2.274 0.065 0.065 0.277 0.044
-0.195 -0.184 0.082 0.065 2.341 0.060 0.044 0.331
0.054 0.025 0.380 0.065 0.060 0.067 0.018 0.017
-0.002 -0.001 0.065 0.277 0.044 0.018 0.038 0.012
-0.080 -0.038 0.060 0.044 0.331 0.017 0.012 0.053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131013
Edisp (eV): -0.45760
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 961.77373 961.55004 -117.50588 518.95892 324.72274 446.11343
Hartree 1953.69113 1985.69493 1074.95211 402.61394 247.07344 378.17330
E(xc) -301.76974 -302.06868 -302.57803 0.15916 0.25831 0.03104
Local -3728.19435 -3780.94431 -1804.95486 -910.46747 -563.20218 -828.77972
n-local -144.58235 -145.58789 -147.50944 1.37528 1.13713 1.48155
augment 36.61094 38.10869 39.08294 -0.68152 -0.59068 0.17306
Kinetic 1200.01764 1220.90719 1236.36966 -11.76233 -9.40890 3.21932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.19951 -0.15177 -0.05594 -0.08245 -0.02497 -0.10767
-------------------------------------------------------------------------------------
Total -5.62219 -5.46148 -5.16912 0.11353 -0.03511 0.30432
in kB -9.00774 -8.75027 -8.28185 0.18190 -0.05625 0.48758
external pressure = -8.68 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.157E+03 -.249E+02 0.218E+03 -.173E+03 0.257E+02 -.231E+02 0.156E+02 -.844E+00 -.420E-02 -.187E-02 -.277E-02
0.132E+03 -.278E+03 0.420E+02 -.139E+03 0.313E+03 -.257E+02 0.661E+01 -.346E+02 -.164E+02 -.315E-01 0.241E-02 -.133E-01
-.197E+02 -.289E+02 -.316E+03 0.528E+02 0.293E+02 0.338E+03 -.332E+02 -.456E+00 -.220E+02 -.955E-02 -.267E-02 0.176E-01
-.219E+03 0.376E+02 0.704E+02 0.238E+03 -.595E+02 -.873E+02 -.186E+02 0.220E+02 0.170E+02 -.855E-02 0.654E-02 0.226E-02
0.220E+03 0.705E+02 -.195E+03 -.236E+03 -.371E+02 0.203E+03 0.159E+02 -.334E+02 -.791E+01 -.107E-01 -.100E-01 0.848E-02
-.529E+01 -.833E+02 0.200E+03 0.281E+02 0.105E+03 -.207E+03 -.229E+02 -.219E+02 0.735E+01 -.163E-02 0.860E-03 -.331E-02
-.193E+02 0.277E+03 0.881E+02 -.727E+01 -.303E+03 -.781E+02 0.266E+02 0.264E+02 -.100E+02 0.152E-01 0.405E-02 -.937E-02
0.433E+01 0.858E+02 0.104E+02 -.544E+01 -.863E+02 -.108E+02 0.124E+01 0.571E+00 0.308E+00 -.371E-02 0.179E-02 -.168E-02
-.350E+02 -.197E+02 -.393E+02 0.324E+02 0.215E+02 0.393E+02 0.280E+01 -.180E+01 0.542E-01 -.148E-01 -.189E-02 0.389E-02
-.118E+03 -.176E+03 -.457E+02 0.120E+03 0.183E+03 0.479E+02 -.238E+01 -.662E+01 -.216E+01 0.105E-01 0.118E-01 0.270E-02
0.176E+03 -.756E+01 0.145E+03 -.183E+03 0.732E+01 -.148E+03 0.665E+01 0.248E+00 0.287E+01 0.203E-02 -.155E-02 -.107E-02
0.114E+02 -.684E+02 0.223E+02 -.145E+02 0.722E+02 -.246E+02 0.320E+01 -.388E+01 0.241E+01 -.791E-03 0.190E-02 -.933E-03
-.699E+02 -.297E+02 0.117E+02 0.753E+02 0.304E+02 -.133E+02 -.545E+01 -.734E+00 0.160E+01 0.218E-02 0.881E-03 0.359E-04
-.187E+02 -.322E+02 -.714E+02 0.184E+02 0.327E+02 0.769E+02 0.394E+00 -.527E+00 -.559E+01 0.573E-03 0.548E-03 0.239E-02
0.275E+02 0.501E+02 0.585E+02 -.278E+02 -.547E+02 -.618E+02 0.340E+00 0.455E+01 0.326E+01 0.563E-03 0.669E-03 -.516E-03
0.718E+02 -.133E+01 -.165E+02 -.760E+02 0.122E+01 0.203E+02 0.419E+01 0.103E+00 -.385E+01 0.121E-02 0.133E-03 -.800E-03
0.281E+02 -.521E+02 0.551E+02 -.288E+02 0.567E+02 -.583E+02 0.621E+00 -.460E+01 0.325E+01 0.459E-03 -.670E-03 -.322E-03
0.453E+02 -.145E+02 0.806E+02 -.488E+02 0.114E+02 -.872E+02 0.342E+01 0.309E+01 0.662E+01 0.690E-04 0.151E-02 0.268E-02
-.371E+02 0.200E+02 0.514E+01 0.370E+02 -.200E+02 -.514E+01 0.311E-01 0.187E-01 0.568E-02 0.332E-02 -.270E-03 -.233E-03
0.444E+02 0.948E+02 -.560E+02 -.465E+02 -.102E+03 0.592E+02 0.208E+01 0.747E+01 -.316E+01 0.217E-05 0.210E-03 0.120E-02
-.847E+02 0.389E+02 0.640E+02 0.917E+02 -.401E+02 -.684E+02 -.695E+01 0.115E+01 0.444E+01 -.223E-03 0.269E-03 -.983E-03
0.914E+02 -.120E+02 -.628E+02 -.991E+02 0.124E+02 0.653E+02 0.784E+01 -.393E+00 -.242E+01 0.358E-03 -.112E-02 0.860E-03
-----------------------------------------------------------------------------------------------
0.307E+02 0.277E+02 0.253E+02 0.114E-12 0.153E-12 -.568E-13 -.307E+02 -.277E+02 -.253E+02 -.492E-01 0.135E-01 0.678E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64761 4.38090 5.13257 -0.129550 -0.113241 -0.035917
4.72877 6.90642 4.98948 -0.097092 0.099891 -0.118211
5.57593 6.01776 7.33826 -0.059792 -0.042575 0.044600
7.37210 6.36869 5.42273 -0.074083 0.080154 0.064787
3.10283 3.51207 5.63198 -0.076521 -0.010519 0.053747
3.78474 4.72052 3.37023 -0.034003 0.048387 -0.002996
4.64113 2.15494 3.96544 0.011192 0.052902 0.004428
4.30063 3.65902 4.52644 0.111152 0.063910 -0.067005
5.80584 5.90700 5.71547 0.137742 0.016896 0.098381
7.76097 7.69361 5.84864 0.037015 0.083987 0.034702
2.49491 4.63669 2.73542 0.043322 0.011705 0.010396
7.12082 8.45670 5.36688 0.063996 -0.124687 0.008579
8.80551 7.83508 5.53976 0.014115 -0.006309 -0.013178
7.68138 7.79291 6.94552 0.015500 -0.052128 -0.082224
2.43614 3.73788 2.09907 -0.006008 0.004341 0.013511
1.68762 4.61399 3.48656 0.011012 -0.009090 -0.000220
2.38275 5.53190 2.10555 -0.015756 -0.043134 0.005422
4.33010 6.51048 4.18697 -0.061621 -0.028883 -0.052776
8.88677 5.34958 5.17482 -0.087624 0.017039 0.012246
2.88308 2.63659 5.98411 0.056158 -0.017531 -0.008819
5.45624 2.05008 3.45003 0.022476 -0.038991 -0.006907
4.63856 6.06160 7.59809 0.118370 0.007875 0.037456
-----------------------------------------------------------------------------------
total drift: -0.009958 -0.005778 0.018023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5820952545 eV
energy without entropy= -122.5258063332 energy(sigma->0) = -122.56333228
d Force = 0.3494592E-02[ 0.274E-02, 0.425E-02] d Energy = 0.3484406E-02 0.102E-04
d Force = 0.1744423E+01[ 0.177E+01, 0.172E+01] d Ewald = 0.1744407E+01 0.165E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003484 1 .order -0.003495 -0.004246 -0.002743
(g-gl).g = 0.168E-01 g.g = 0.141E-01 gl.gl = 0.146E-01
g(Force) = 0.141E-01 g(Stress)= 0.000E+00 ortho =-0.797E-03
gamma = 1.15504
trial = 0.32140
opt step = 0.90808 (harmonic = 0.90808) maximal distance =0.01973115
next E = -122.584609 (d E = -0.00600)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1248928E-02 (-0.3119775E+00)
number of electron 69.0000029 magnetization
augmentation part 4.6273555 magnetization
free energy = -0.122123248095E+03 energy without entropy= -0.122066955171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4703211E-02 (-0.5733498E-02)
number of electron 69.0000029 magnetization
augmentation part 4.6271163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
0.9185
free energy = -0.122127951306E+03 energy without entropy= -0.122071659237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.3816463E-03 (-0.1314398E-03)
number of electron 69.0000029 magnetization
augmentation part 4.6272551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
0.9863 2.0991
free energy = -0.122127569659E+03 energy without entropy= -0.122071277482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2055722E-04 (-0.1608939E-03)
number of electron 69.0000029 magnetization
augmentation part 4.6280520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
2.2362 0.8524 0.7634
free energy = -0.122127590217E+03 energy without entropy= -0.122071297644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.3192304E-06 (-0.2760320E-04)
number of electron 69.0000029 magnetization
augmentation part 4.6277047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
2.3989 0.8685 0.9536 0.9536
free energy = -0.122127589897E+03 energy without entropy= -0.122071297548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.8357131E-05 (-0.1455536E-04)
number of electron 69.0000029 magnetization
augmentation part 4.6274483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
2.3591 1.0091 1.0091 0.9456 0.9456
free energy = -0.122127598254E+03 energy without entropy= -0.122071306046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1947891E-04 (-0.1606129E-05)
number of electron 69.0000029 magnetization
augmentation part 4.6274255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
2.4883 1.6116 1.1561 0.8158 0.9587 0.9587
free energy = -0.122127617733E+03 energy without entropy= -0.122071325578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2914681E-04 (-0.7913719E-06)
number of electron 69.0000029 magnetization
augmentation part 4.6274180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.5689 1.6705 0.9738 0.9738 1.1504 1.0394 0.9155
free energy = -0.122127646880E+03 energy without entropy= -0.122071354798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 9) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2122101E-04 (-0.3933538E-06)
number of electron 69.0000029 magnetization
augmentation part 4.6274648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
2.6715 2.0793 0.9757 0.9757 1.2868 1.2868 0.9702 0.8536
free energy = -0.122127668101E+03 energy without entropy= -0.122071376049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 10) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2161381E-04 (-0.2774586E-06)
number of electron 69.0000029 magnetization
augmentation part 4.6274601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
2.9696 2.3041 1.5777 0.9738 0.9738 1.1828 1.1828 0.9823 0.8340
free energy = -0.122127689715E+03 energy without entropy= -0.122071397713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9281120E-05 (-0.1599705E-06)
number of electron 69.0000029 magnetization
augmentation part 4.6274601 magnetization
free energy = -0.122127698996E+03 energy without entropy= -0.122071407029E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7566 2 -79.3965 3 -79.6032 4 -79.9705 5 -79.8470
6 -79.8295 7 -79.9183 8 -93.6973 9 -93.5047 10 -58.6741
11 -58.7561 12 -40.8935 13 -40.9275 14 -40.8261 15 -41.0628
16 -40.9110 17 -41.0444 18 -43.4179 19 -39.1430 20 -44.2004
21 -44.2173 22 -43.8744
E-fermi : -2.9516 XC(G=0): -2.7366 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1281 2.00000
2 -24.7605 2.00000
3 -24.2117 2.00000
4 -24.0431 2.00000
5 -24.0326 2.00000
6 -23.7135 2.00000
7 -23.5262 2.00000
8 -16.0988 2.00000
9 -15.8892 2.00000
10 -13.5141 2.00000
11 -12.9051 2.00000
12 -12.1520 2.00000
13 -11.6198 2.00000
14 -11.5206 2.00000
15 -11.1432 2.00000
16 -10.7595 2.00000
17 -10.1155 2.00000
18 -9.9413 2.00000
19 -9.8700 2.00000
20 -9.7182 2.00000
21 -8.8046 2.00000
22 -8.3713 2.00000
23 -8.2098 2.00000
24 -7.9342 2.00000
25 -7.6379 2.00000
26 -7.5685 2.00000
27 -7.2863 2.00000
28 -7.0579 2.00000
29 -6.8795 2.00000
30 -6.7048 2.00000
31 -6.5723 2.00000
32 -6.4547 2.00000
33 -6.0485 2.00000
34 -5.9776 2.00000
35 -2.9565 1.04174
36 -0.3412 -0.00000
37 0.7005 -0.00000
38 0.9447 -0.00000
39 0.9529 -0.00000
40 1.2215 -0.00000
41 1.3387 -0.00000
42 1.8781 -0.00000
43 1.9951 -0.00000
44 2.1085 -0.00000
45 2.2931 -0.00000
46 2.4089 0.00000
47 2.4363 0.00000
48 2.4446 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1284 2.00000
2 -24.7610 2.00000
3 -24.2124 2.00000
4 -24.0436 2.00000
5 -24.0332 2.00000
6 -23.7141 2.00000
7 -23.5267 2.00000
8 -16.0991 2.00000
9 -15.8894 2.00000
10 -13.5143 2.00000
11 -12.9057 2.00000
12 -12.1529 2.00000
13 -11.6205 2.00000
14 -11.5216 2.00000
15 -11.1438 2.00000
16 -10.7588 2.00000
17 -10.1172 2.00000
18 -9.9503 2.00000
19 -9.8620 2.00000
20 -9.7184 2.00000
21 -8.8048 2.00000
22 -8.3721 2.00000
23 -8.2110 2.00000
24 -7.9345 2.00000
25 -7.6387 2.00000
26 -7.5709 2.00000
27 -7.2874 2.00000
28 -7.0591 2.00000
29 -6.8769 2.00000
30 -6.7056 2.00000
31 -6.5775 2.00000
32 -6.4531 2.00000
33 -6.0457 2.00000
34 -5.9853 2.00000
35 -2.9459 0.95218
36 -0.2895 -0.00000
37 0.4368 -0.00000
38 0.8854 -0.00000
39 1.1354 -0.00000
40 1.2704 -0.00000
41 1.5105 -0.00000
42 1.7051 -0.00000
43 1.8413 -0.00000
44 2.0148 -0.00000
45 2.0526 -0.00000
46 2.3600 -0.00000
47 2.3987 0.00000
48 2.5685 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1285 2.00000
2 -24.7610 2.00000
3 -24.2123 2.00000
4 -24.0436 2.00000
5 -24.0331 2.00000
6 -23.7141 2.00000
7 -23.5267 2.00000
8 -16.0992 2.00000
9 -15.8894 2.00000
10 -13.5141 2.00000
11 -12.9060 2.00000
12 -12.1528 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1284 2.00000
2 -24.7609 2.00000
3 -24.2122 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1284 2.00000
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3 -24.2122 2.00000
4 -24.0436 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.7605 2.00000
3 -24.2119 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.686 -16.769 -0.039 0.001 0.056 0.048 -0.002 -0.071
-16.769 20.578 0.049 -0.002 -0.072 -0.062 0.002 0.091
-0.039 0.049 -10.335 -0.049 -0.043 12.777 0.065 0.058
0.001 -0.002 -0.049 -10.260 -0.031 0.065 12.676 0.041
0.056 -0.072 -0.043 -0.031 -10.300 0.058 0.041 12.731
0.048 -0.062 12.777 0.065 0.058 -15.717 -0.088 -0.078
-0.002 0.002 0.065 12.676 0.041 -0.088 -15.581 -0.055
-0.071 0.091 0.058 0.041 12.731 -0.078 -0.055 -15.654
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.134 -0.003 -0.195 0.054 -0.001 -0.080
0.567 0.141 0.124 -0.004 -0.185 0.025 -0.000 -0.038
0.134 0.124 2.416 0.085 0.081 0.380 0.065 0.060
-0.003 -0.004 0.085 2.273 0.065 0.065 0.277 0.044
-0.195 -0.185 0.081 0.065 2.338 0.060 0.044 0.331
0.054 0.025 0.380 0.065 0.060 0.067 0.018 0.016
-0.001 -0.000 0.065 0.277 0.044 0.018 0.038 0.012
-0.080 -0.038 0.060 0.044 0.331 0.016 0.012 0.053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131008
Edisp (eV): -0.45702
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 959.14107 960.52238 -117.13939 517.89178 325.02855 445.95443
Hartree 1952.68155 1984.98775 1073.24466 401.66370 247.70931 378.09317
E(xc) -301.73932 -302.03820 -302.53646 0.15921 0.25326 0.02742
Local -3724.95515 -3779.31500 -1803.04911 -908.33068 -564.39702 -828.70503
n-local -144.67626 -145.61347 -147.50714 1.32901 1.14181 1.52811
augment 36.63231 38.12095 39.05269 -0.68371 -0.56831 0.17931
Kinetic 1200.10089 1221.05568 1235.56772 -11.72582 -9.04871 3.30266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.20204 -0.15638 -0.05413 -0.08412 -0.02546 -0.10743
-------------------------------------------------------------------------------------
Total -5.98663 -5.40596 -5.39084 0.21936 0.09343 0.27264
in kB -9.59165 -8.66131 -8.63708 0.35146 0.14969 0.43681
external pressure = -8.96 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.156E+03 -.247E+02 0.218E+03 -.172E+03 0.253E+02 -.233E+02 0.156E+02 -.621E+00 -.239E-03 0.189E-03 -.121E-03
0.132E+03 -.278E+03 0.409E+02 -.139E+03 0.312E+03 -.243E+02 0.683E+01 -.345E+02 -.166E+02 -.814E-03 -.329E-03 -.437E-03
-.197E+02 -.297E+02 -.315E+03 0.529E+02 0.307E+02 0.337E+03 -.333E+02 -.102E+01 -.218E+02 -.484E-03 -.415E-03 0.918E-03
-.217E+03 0.361E+02 0.699E+02 0.235E+03 -.581E+02 -.868E+02 -.182E+02 0.220E+02 0.170E+02 -.897E-03 -.174E-02 -.105E-03
0.220E+03 0.708E+02 -.194E+03 -.237E+03 -.373E+02 0.201E+03 0.165E+02 -.334E+02 -.718E+01 0.360E-03 0.840E-03 0.707E-03
-.482E+01 -.835E+02 0.200E+03 0.275E+02 0.106E+03 -.207E+03 -.228E+02 -.221E+02 0.740E+01 0.523E-04 0.319E-03 -.917E-03
-.204E+02 0.277E+03 0.882E+02 -.608E+01 -.303E+03 -.782E+02 0.265E+02 0.265E+02 -.100E+02 -.802E-03 0.449E-03 -.674E-03
0.433E+01 0.859E+02 0.938E+01 -.540E+01 -.864E+02 -.988E+01 0.119E+01 0.570E+00 0.516E+00 0.146E-03 0.372E-03 -.381E-04
-.336E+02 -.204E+02 -.396E+02 0.311E+02 0.222E+02 0.397E+02 0.273E+01 -.167E+01 0.921E-02 -.117E-03 -.480E-03 0.527E-04
-.118E+03 -.176E+03 -.460E+02 0.121E+03 0.183E+03 0.482E+02 -.245E+01 -.658E+01 -.216E+01 -.886E-03 -.758E-03 0.368E-03
0.176E+03 -.708E+01 0.144E+03 -.183E+03 0.688E+01 -.147E+03 0.668E+01 0.382E+00 0.281E+01 0.231E-03 0.110E-03 -.849E-03
0.109E+02 -.682E+02 0.223E+02 -.139E+02 0.719E+02 -.246E+02 0.313E+01 -.387E+01 0.240E+01 -.266E-03 -.425E-04 0.191E-05
-.699E+02 -.291E+02 0.120E+02 0.753E+02 0.298E+02 -.136E+02 -.544E+01 -.686E+00 0.162E+01 0.104E-03 -.115E-03 0.199E-04
-.190E+02 -.320E+02 -.712E+02 0.187E+02 0.325E+02 0.764E+02 0.354E+00 -.527E+00 -.554E+01 -.167E-03 -.129E-03 0.269E-03
0.274E+02 0.502E+02 0.586E+02 -.278E+02 -.548E+02 -.619E+02 0.329E+00 0.457E+01 0.329E+01 0.110E-03 0.707E-04 -.193E-03
0.719E+02 -.163E+01 -.165E+02 -.761E+02 0.153E+01 0.203E+02 0.422E+01 0.639E-01 -.386E+01 0.149E-03 -.304E-06 -.139E-03
0.282E+02 -.519E+02 0.551E+02 -.288E+02 0.563E+02 -.582E+02 0.627E+00 -.456E+01 0.323E+01 0.125E-03 -.808E-04 -.166E-03
0.448E+02 -.145E+02 0.811E+02 -.483E+02 0.113E+02 -.879E+02 0.339E+01 0.311E+01 0.670E+01 -.112E-03 -.118E-03 -.193E-03
-.373E+02 0.205E+02 0.527E+01 0.372E+02 -.206E+02 -.527E+01 0.298E-01 0.187E-01 0.586E-02 -.130E-03 -.954E-04 0.278E-04
0.432E+02 0.949E+02 -.572E+02 -.452E+02 -.103E+03 0.606E+02 0.199E+01 0.753E+01 -.330E+01 0.862E-04 0.149E-03 0.119E-03
-.848E+02 0.386E+02 0.640E+02 0.918E+02 -.398E+02 -.685E+02 -.696E+01 0.112E+01 0.444E+01 -.657E-04 0.126E-03 -.182E-03
0.910E+02 -.108E+02 -.633E+02 -.987E+02 0.111E+02 0.658E+02 0.781E+01 -.291E+00 -.248E+01 -.946E-04 -.440E-04 0.200E-03
-----------------------------------------------------------------------------------------------
0.302E+02 0.276E+02 0.241E+02 -.568E-13 0.126E-12 -.142E-13 -.302E+02 -.276E+02 -.241E+02 -.371E-02 -.173E-02 -.133E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.65042 4.38372 5.13038 -0.197286 -0.133483 -0.024453
4.71808 6.90672 4.98755 -0.008056 0.088996 0.011133
5.57573 6.02203 7.34054 -0.122451 -0.052986 0.044144
7.36482 6.37625 5.42541 -0.105414 0.010231 0.036744
3.09848 3.50808 5.62783 0.032990 0.129769 -0.053698
3.78453 4.72107 3.37143 -0.092067 0.042938 -0.034510
4.64978 2.15756 3.96293 0.001581 0.035720 0.003353
4.30198 3.65886 4.52479 0.106476 0.082815 0.000104
5.79838 5.90924 5.71698 0.180051 0.108186 0.054218
7.76730 7.69511 5.84821 -0.014066 0.188991 0.082726
2.49291 4.63326 2.73775 0.090113 0.184083 -0.054529
7.13303 8.46630 5.36265 0.115166 -0.196092 0.084620
8.81193 7.82723 5.53405 0.009750 -0.010889 -0.001535
7.69413 7.79662 6.94929 0.009076 -0.048292 -0.202251
2.43643 3.73737 2.10100 -0.017811 -0.060726 -0.002057
1.68540 4.61705 3.48660 -0.006396 -0.041241 0.038262
2.37884 5.52941 2.10440 0.006227 -0.108314 0.053578
4.32749 6.51227 4.18288 -0.101114 -0.068811 -0.121722
8.85730 5.32990 5.17295 -0.085569 0.023967 0.013307
2.89318 2.63692 5.99149 0.025515 -0.150597 0.046693
5.46510 2.05578 3.44725 0.024640 -0.034081 -0.002464
4.63921 6.05366 7.60767 0.148645 0.009816 0.028336
-----------------------------------------------------------------------------------
total drift: -0.003837 -0.013152 0.011974
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5847151050 eV
energy without entropy= -122.5284231374 energy(sigma->0) = -122.56595112
d Force = 0.2594893E-02[ 0.182E-03, 0.501E-02] d Energy = 0.2619850E-02-0.250E-04
d Force = 0.3293910E+01[ 0.336E+01, 0.322E+01] d Ewald = 0.3293825E+01 0.847E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3617774E-02 (-0.9482339E-01)
number of electron 69.0000040 magnetization
augmentation part 4.6276132 magnetization
free energy = -0.122131307488E+03 energy without entropy= -0.122075013895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1542554E-02 (-0.1876105E-02)
number of electron 69.0000040 magnetization
augmentation part 4.6269106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9232
0.9232
free energy = -0.122132850042E+03 energy without entropy= -0.122076556654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1257566E-03 (-0.4537606E-04)
number of electron 69.0000040 magnetization
augmentation part 4.6273121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
0.9634 2.1053
free energy = -0.122132724286E+03 energy without entropy= -0.122076430413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3258167E-05 (-0.4883687E-04)
number of electron 69.0000040 magnetization
augmentation part 4.6278171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
2.2460 0.8297 0.8297
free energy = -0.122132721028E+03 energy without entropy= -0.122076426528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.2571120E-05 (-0.1002034E-04)
number of electron 69.0000040 magnetization
augmentation part 4.6276116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
2.3842 0.8630 0.9081 0.9081
free energy = -0.122132718456E+03 energy without entropy= -0.122076424076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1059864E-05 (-0.3640588E-05)
number of electron 69.0000040 magnetization
augmentation part 4.6276116 magnetization
free energy = -0.122132717397E+03 energy without entropy= -0.122076423049E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7574 2 -79.3858 3 -79.6131 4 -79.9803 5 -79.8356
6 -79.8268 7 -79.9130 8 -93.6889 9 -93.5180 10 -58.6833
11 -58.7501 12 -40.9181 13 -40.9303 14 -40.8502 15 -41.0505
16 -40.8975 17 -41.0541 18 -43.3913 19 -39.1422 20 -44.1662
21 -44.2086 22 -43.9095
E-fermi : -2.9484 XC(G=0): -2.7431 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1235 2.00000
2 -24.7610 2.00000
3 -24.2081 2.00000
4 -24.0446 2.00000
5 -24.0178 2.00000
6 -23.7179 2.00000
7 -23.5143 2.00000
8 -16.0979 2.00000
9 -15.9091 2.00000
10 -13.5057 2.00000
11 -12.9064 2.00000
12 -12.1388 2.00000
13 -11.6072 2.00000
14 -11.5303 2.00000
15 -11.1426 2.00000
16 -10.7655 2.00000
17 -10.1179 2.00000
18 -9.9443 2.00000
19 -9.8690 2.00000
20 -9.7380 2.00000
21 -8.8031 2.00000
22 -8.3684 2.00000
23 -8.2042 2.00000
24 -7.9248 2.00000
25 -7.6341 2.00000
26 -7.5622 2.00000
27 -7.2902 2.00000
28 -7.0548 2.00000
29 -6.8710 2.00000
30 -6.7065 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.686 -16.770 -0.038 0.002 0.057 0.048 -0.002 -0.071
-16.770 20.578 0.048 -0.002 -0.072 -0.061 0.003 0.091
-0.038 0.048 -10.335 -0.049 -0.043 12.777 0.065 0.058
0.002 -0.002 -0.049 -10.260 -0.031 0.065 12.677 0.041
0.057 -0.072 -0.043 -0.031 -10.301 0.058 0.041 12.731
0.048 -0.061 12.777 0.065 0.058 -15.717 -0.088 -0.078
-0.002 0.003 0.065 12.677 0.041 -0.088 -15.582 -0.055
-0.071 0.091 0.058 0.041 12.731 -0.078 -0.055 -15.655
total augmentation occupancy for first ion, spin component: 1
2.999 0.566 0.131 -0.005 -0.197 0.053 -0.002 -0.081
0.566 0.141 0.123 -0.004 -0.186 0.025 -0.000 -0.038
0.131 0.123 2.414 0.085 0.081 0.379 0.065 0.060
-0.005 -0.004 0.085 2.272 0.065 0.066 0.277 0.044
-0.197 -0.186 0.081 0.065 2.339 0.060 0.044 0.331
0.053 0.025 0.379 0.066 0.060 0.067 0.018 0.016
-0.002 -0.000 0.065 0.277 0.044 0.018 0.038 0.012
-0.081 -0.038 0.060 0.044 0.331 0.016 0.012 0.053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131012
Edisp (eV): -0.45653
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 958.70177 958.86038 -116.52123 517.47882 324.57120 446.45485
Hartree 1951.67305 1984.84882 1073.05748 401.10969 247.86423 378.36639
E(xc) -301.73724 -302.02824 -302.52191 0.15474 0.24987 0.02632
Local -3723.49715 -3777.77416 -1803.20011 -907.40709 -564.33889 -829.53010
n-local -144.65056 -145.69144 -147.55480 1.41211 1.15846 1.55705
augment 36.63840 38.13451 39.04160 -0.68383 -0.55656 0.18224
Kinetic 1200.21231 1221.18622 1235.23702 -11.71386 -8.84683 3.31939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.20291 -0.15824 -0.05420 -0.08375 -0.02591 -0.10770
-------------------------------------------------------------------------------------
Total -5.83199 -5.59182 -5.48580 0.26683 0.07557 0.26844
in kB -9.34389 -8.95909 -8.78923 0.42750 0.12108 0.43009
external pressure = -9.03 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.196E+03 0.155E+03 -.251E+02 0.219E+03 -.171E+03 0.258E+02 -.234E+02 0.155E+02 -.625E+00 -.154E-02 -.791E-02 -.557E-02
0.132E+03 -.277E+03 0.404E+02 -.139E+03 0.312E+03 -.238E+02 0.700E+01 -.344E+02 -.166E+02 -.130E-01 0.512E-02 -.502E-02
-.198E+02 -.300E+02 -.314E+03 0.532E+02 0.312E+02 0.336E+03 -.334E+02 -.125E+01 -.216E+02 -.399E-02 0.422E-02 0.151E-01
-.217E+03 0.350E+02 0.696E+02 0.235E+03 -.568E+02 -.865E+02 -.181E+02 0.219E+02 0.169E+02 -.613E-02 0.102E-01 0.528E-02
0.221E+03 0.713E+02 -.193E+03 -.238E+03 -.380E+02 0.200E+03 0.169E+02 -.333E+02 -.682E+01 -.196E-02 0.315E-02 0.299E-03
-.475E+01 -.835E+02 0.200E+03 0.275E+02 0.106E+03 -.207E+03 -.228E+02 -.221E+02 0.732E+01 -.246E-03 0.425E-02 -.421E-03
-.209E+02 0.277E+03 0.884E+02 -.553E+01 -.303E+03 -.784E+02 0.264E+02 0.265E+02 -.100E+02 0.192E-01 0.432E-02 -.406E-02
0.465E+01 0.861E+02 0.929E+01 -.564E+01 -.865E+02 -.978E+01 0.101E+01 0.498E+00 0.499E+00 0.469E-02 0.161E-02 0.112E-02
-.328E+02 -.203E+02 -.396E+02 0.303E+02 0.222E+02 0.397E+02 0.253E+01 -.177E+01 -.635E-01 0.499E-02 0.298E-03 0.343E-02
-.119E+03 -.176E+03 -.460E+02 0.121E+03 0.183E+03 0.482E+02 -.247E+01 -.662E+01 -.219E+01 0.539E-02 0.153E-02 0.945E-03
0.176E+03 -.688E+01 0.144E+03 -.183E+03 0.663E+01 -.147E+03 0.666E+01 0.364E+00 0.281E+01 -.106E-02 0.321E-02 -.217E-02
0.108E+02 -.683E+02 0.225E+02 -.138E+02 0.720E+02 -.248E+02 0.312E+01 -.389E+01 0.243E+01 0.124E-02 -.585E-04 0.314E-03
-.699E+02 -.287E+02 0.122E+02 0.753E+02 0.294E+02 -.138E+02 -.543E+01 -.647E+00 0.164E+01 -.479E-03 0.348E-04 0.528E-03
-.192E+02 -.319E+02 -.712E+02 0.189E+02 0.324E+02 0.765E+02 0.335E+00 -.519E+00 -.556E+01 0.761E-03 0.703E-04 0.207E-03
0.274E+02 0.503E+02 0.586E+02 -.278E+02 -.548E+02 -.619E+02 0.328E+00 0.456E+01 0.328E+01 -.879E-04 0.496E-03 -.908E-03
0.719E+02 -.167E+01 -.164E+02 -.761E+02 0.157E+01 0.203E+02 0.421E+01 0.592E-01 -.384E+01 -.551E-03 0.906E-03 -.303E-03
0.283E+02 -.519E+02 0.552E+02 -.290E+02 0.563E+02 -.584E+02 0.643E+00 -.457E+01 0.326E+01 -.239E-03 0.332E-03 -.479E-03
0.443E+02 -.145E+02 0.811E+02 -.478E+02 0.114E+02 -.879E+02 0.334E+01 0.310E+01 0.668E+01 -.190E-03 0.282E-03 -.534E-03
-.374E+02 0.208E+02 0.534E+01 0.373E+02 -.208E+02 -.533E+01 0.283E-01 0.184E-01 0.619E-02 0.664E-04 0.133E-02 0.402E-03
0.424E+02 0.947E+02 -.577E+02 -.442E+02 -.102E+03 0.611E+02 0.191E+01 0.747E+01 -.333E+01 -.160E-03 -.634E-03 0.123E-02
-.848E+02 0.385E+02 0.640E+02 0.918E+02 -.397E+02 -.684E+02 -.695E+01 0.111E+01 0.444E+01 0.690E-03 0.191E-03 -.278E-05
0.911E+02 -.102E+02 -.636E+02 -.989E+02 0.105E+02 0.662E+02 0.787E+01 -.246E+00 -.254E+01 0.115E-02 0.449E-04 0.923E-03
-----------------------------------------------------------------------------------------------
0.303E+02 0.281E+02 0.239E+02 -.995E-13 0.266E-13 -.142E-12 -.303E+02 -.282E+02 -.239E+02 0.862E-02 0.330E-01 0.104E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64967 4.38369 5.12895 -0.131587 -0.018345 0.041861
4.71239 6.90787 4.98666 0.028435 0.023333 0.011657
5.57424 6.02367 7.34223 -0.007972 -0.061494 -0.005777
7.35981 6.38033 5.42722 -0.048097 0.023111 0.026410
3.09657 3.50744 5.62506 0.044427 0.042766 -0.039246
3.78338 4.72184 3.37167 -0.070847 0.049596 -0.032631
4.65433 2.15934 3.96166 0.008814 0.025362 -0.009732
4.30388 3.65972 4.52393 0.020097 0.051488 -0.000850
5.79650 5.91163 5.71838 0.066630 0.086287 0.001068
7.77046 7.69802 5.84891 0.022511 0.114005 0.036656
2.49288 4.63353 2.73835 0.050274 0.119083 -0.035062
7.14073 8.46912 5.36139 0.083851 -0.154377 0.082817
8.81541 7.82300 5.53104 -0.003525 -0.011240 0.009593
7.70091 7.79802 6.94898 -0.000522 -0.030988 -0.169761
2.43637 3.73642 2.10199 -0.019473 -0.045119 0.013387
1.68416 4.61819 3.48706 0.012627 -0.047037 0.025903
2.37686 5.52689 2.10439 0.011812 -0.060274 0.024382
4.32498 6.51244 4.17937 -0.076308 -0.053926 -0.069010
8.84089 5.31985 5.17212 -0.082052 0.026583 0.013727
2.89875 2.63540 5.99588 0.047977 -0.062885 0.008322
5.47002 2.05839 3.44577 0.010921 -0.029383 0.009052
4.64123 6.04961 7.61302 0.032008 0.013454 0.057235
-----------------------------------------------------------------------------------
total drift: -0.004278 -0.013949 0.008119
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5892506708 eV
energy without entropy= -122.5329563235 energy(sigma->0) = -122.57048589
d Force = 0.4543357E-02[ 0.340E-02, 0.568E-02] d Energy = 0.4535566E-02 0.779E-05
d Force = 0.1483110E+01[ 0.150E+01, 0.147E+01] d Ewald = 0.1483123E+01-0.128E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004536 1 .order -0.004543 -0.005683 -0.003404
(g-gl).g = 0.186E-01 g.g = 0.240E-01 gl.gl = 0.141E-01
g(Force) = 0.240E-01 g(Stress)= 0.000E+00 ortho = 0.311E-03
gamma = 1.31895
trial = 0.23315
opt step = 0.58126 (harmonic = 0.58126) maximal distance =0.01918512
next E = -122.591799 (d E = -0.00708)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6008911E-04 (-0.2117073E+00)
number of electron 69.0000054 magnetization
augmentation part 4.6275230 magnetization
free energy = -0.122132778546E+03 energy without entropy= -0.122076481892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3452553E-02 (-0.4206129E-02)
number of electron 69.0000054 magnetization
augmentation part 4.6266676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9299
0.9299
free energy = -0.122136231098E+03 energy without entropy= -0.122079934627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.2819414E-03 (-0.1008838E-03)
number of electron 69.0000054 magnetization
augmentation part 4.6271877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
0.9664 2.1024
free energy = -0.122135949157E+03 energy without entropy= -0.122079651999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1866233E-04 (-0.1071419E-03)
number of electron 69.0000054 magnetization
augmentation part 4.6278626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
2.2517 0.8305 0.8305
free energy = -0.122135930494E+03 energy without entropy= -0.122079632440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1958927E-05 (-0.2205543E-04)
number of electron 69.0000054 magnetization
augmentation part 4.6275769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
2.3877 0.8657 0.9047 0.9047
free energy = -0.122135928535E+03 energy without entropy= -0.122079630647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2138861E-05 (-0.8309912E-05)
number of electron 69.0000054 magnetization
augmentation part 4.6275769 magnetization
free energy = -0.122135930674E+03 energy without entropy= -0.122079632837E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7575 2 -79.3685 3 -79.6283 4 -79.9950 5 -79.8166
6 -79.8216 7 -79.9035 8 -93.6754 9 -93.5367 10 -58.6987
11 -58.7404 12 -40.9563 13 -40.9359 14 -40.8878 15 -41.0304
16 -40.8759 17 -41.0673 18 -43.3508 19 -39.1424 20 -44.1116
21 -44.1952 22 -43.9631
E-fermi : -2.9451 XC(G=0): -2.7437 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.7619 2.00000
3 -24.2015 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1165 2.00000
2 -24.7624 2.00000
3 -24.2021 2.00000
4 -24.0533 2.00000
5 -23.9890 2.00000
6 -23.7232 2.00000
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20 -9.7674 2.00000
21 -8.8021 2.00000
22 -8.3608 2.00000
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25 -7.6308 2.00000
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27 -7.2946 2.00000
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31 -6.5621 2.00000
32 -6.4548 2.00000
33 -6.0528 2.00000
34 -5.9911 2.00000
35 -2.9518 1.05656
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38 0.9801 -0.00000
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40 1.3399 -0.00000
41 1.4982 -0.00000
42 1.7453 -0.00000
43 1.7957 -0.00000
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48 2.7280 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1165 2.00000
2 -24.7623 2.00000
3 -24.2020 2.00000
4 -24.0534 2.00000
5 -23.9891 2.00000
6 -23.7231 2.00000
7 -23.4948 2.00000
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9 -15.9383 2.00000
10 -13.4928 2.00000
11 -12.9083 2.00000
12 -12.1180 2.00000
13 -11.5878 2.00000
14 -11.5448 2.00000
15 -11.1407 2.00000
16 -10.7747 2.00000
17 -10.1213 2.00000
18 -9.9508 2.00000
19 -9.8658 2.00000
20 -9.7673 2.00000
21 -8.8006 2.00000
22 -8.3637 2.00000
23 -8.1957 2.00000
24 -7.9104 2.00000
25 -7.6301 2.00000
26 -7.5518 2.00000
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31 -6.5618 2.00000
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35 -2.9492 1.03513
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1164 2.00000
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3 -24.2019 2.00000
4 -24.0534 2.00000
5 -23.9890 2.00000
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20 -9.7659 2.00000
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35 -2.9410 0.96558
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45 2.1530 -0.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1165 2.00000
2 -24.7623 2.00000
3 -24.2020 2.00000
4 -24.0534 2.00000
5 -23.9891 2.00000
6 -23.7231 2.00000
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10 -13.4924 2.00000
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13 -11.5876 2.00000
14 -11.5451 2.00000
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18 -9.9509 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1165 2.00000
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3 -24.2020 2.00000
4 -24.0535 2.00000
5 -23.9890 2.00000
6 -23.7232 2.00000
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14 -11.5452 2.00000
15 -11.1407 2.00000
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19 -9.8607 2.00000
20 -9.7657 2.00000
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31 -6.5662 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1161 2.00000
2 -24.7619 2.00000
3 -24.2017 2.00000
4 -24.0531 2.00000
5 -23.9886 2.00000
6 -23.7226 2.00000
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15 -11.1405 2.00000
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31 -6.5659 2.00000
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48 2.8919 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
13.686 -16.770 -0.037 0.002 0.057 0.047 -0.002 -0.072
-16.770 20.578 0.047 -0.002 -0.073 -0.060 0.003 0.092
-0.037 0.047 -10.335 -0.049 -0.043 12.777 0.065 0.058
0.002 -0.002 -0.049 -10.261 -0.031 0.065 12.677 0.041
0.057 -0.073 -0.043 -0.031 -10.301 0.058 0.041 12.731
0.047 -0.060 12.777 0.065 0.058 -15.716 -0.088 -0.078
-0.002 0.003 0.065 12.677 0.041 -0.088 -15.583 -0.055
-0.072 0.092 0.058 0.041 12.731 -0.078 -0.055 -15.656
total augmentation occupancy for first ion, spin component: 1
2.999 0.566 0.127 -0.006 -0.200 0.052 -0.002 -0.082
0.566 0.141 0.121 -0.004 -0.187 0.024 -0.001 -0.039
0.127 0.121 2.411 0.084 0.082 0.379 0.066 0.060
-0.006 -0.004 0.084 2.272 0.066 0.066 0.277 0.044
-0.200 -0.187 0.082 0.066 2.341 0.060 0.044 0.331
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131013
Edisp (eV): -0.45582
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 958.04746 956.32300 -115.60204 516.87152 323.89435 447.21513
Hartree 1950.15486 1984.60136 1072.75842 400.28128 248.09257 378.76832
E(xc) -301.73322 -302.01249 -302.49895 0.14823 0.24478 0.02482
Local -3721.31053 -3775.38861 -1803.40241 -906.03115 -564.25024 -830.76229
n-local -144.60741 -145.79001 -147.62248 1.53122 1.18262 1.59883
augment 36.64550 38.15438 39.02385 -0.68399 -0.53901 0.18612
Kinetic 1200.36178 1221.37808 1234.72909 -11.69591 -8.54659 3.33908
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.20402 -0.16091 -0.05427 -0.08317 -0.02657 -0.10813
-------------------------------------------------------------------------------------
Total -5.61525 -5.86488 -5.63847 0.33802 0.05191 0.26189
in kB -8.99662 -9.39657 -9.03383 0.54157 0.08317 0.41959
external pressure = -9.14 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.196E+03 0.154E+03 -.257E+02 0.220E+03 -.169E+03 0.264E+02 -.235E+02 0.154E+02 -.632E+00 -.104E-02 -.112E-01 -.738E-02
0.133E+03 -.277E+03 0.397E+02 -.140E+03 0.311E+03 -.231E+02 0.725E+01 -.343E+02 -.166E+02 -.181E-01 0.778E-02 -.680E-02
-.200E+02 -.304E+02 -.313E+03 0.537E+02 0.319E+02 0.334E+03 -.335E+02 -.158E+01 -.214E+02 -.452E-02 0.651E-02 0.239E-01
-.216E+03 0.334E+02 0.691E+02 0.234E+03 -.550E+02 -.860E+02 -.180E+02 0.216E+02 0.169E+02 -.826E-02 0.161E-01 0.873E-02
0.221E+03 0.721E+02 -.192E+03 -.239E+03 -.391E+02 0.198E+03 0.174E+02 -.331E+02 -.629E+01 -.223E-02 0.548E-02 0.177E-02
-.464E+01 -.835E+02 0.199E+03 0.274E+02 0.106E+03 -.207E+03 -.228E+02 -.221E+02 0.719E+01 0.328E-03 0.700E-02 -.659E-03
-.216E+02 0.277E+03 0.886E+02 -.471E+01 -.303E+03 -.786E+02 0.263E+02 0.266E+02 -.997E+01 0.302E-01 0.654E-02 -.571E-02
0.514E+01 0.864E+02 0.917E+01 -.600E+01 -.868E+02 -.964E+01 0.749E+00 0.392E+00 0.472E+00 0.781E-02 0.275E-02 0.217E-02
-.314E+02 -.202E+02 -.396E+02 0.291E+02 0.222E+02 0.397E+02 0.222E+01 -.192E+01 -.166E+00 0.864E-02 0.838E-03 0.581E-02
-.119E+03 -.175E+03 -.459E+02 0.122E+03 0.182E+03 0.481E+02 -.248E+01 -.668E+01 -.224E+01 0.845E-02 0.211E-02 0.181E-02
0.177E+03 -.658E+01 0.144E+03 -.183E+03 0.625E+01 -.147E+03 0.664E+01 0.337E+00 0.282E+01 -.182E-02 0.538E-02 -.362E-02
0.106E+02 -.683E+02 0.228E+02 -.137E+02 0.721E+02 -.252E+02 0.312E+01 -.393E+01 0.248E+01 0.207E-02 -.185E-03 0.589E-03
-.699E+02 -.281E+02 0.125E+02 0.753E+02 0.287E+02 -.141E+02 -.542E+01 -.589E+00 0.167E+01 -.832E-03 -.190E-05 0.891E-03
-.194E+02 -.317E+02 -.712E+02 0.191E+02 0.322E+02 0.767E+02 0.308E+00 -.507E+00 -.560E+01 0.123E-02 0.766E-04 0.387E-03
0.274E+02 0.503E+02 0.585E+02 -.278E+02 -.548E+02 -.617E+02 0.327E+00 0.455E+01 0.326E+01 -.168E-03 0.821E-03 -.156E-02
0.719E+02 -.173E+01 -.164E+02 -.761E+02 0.163E+01 0.202E+02 0.420E+01 0.524E-01 -.383E+01 -.104E-02 0.154E-02 -.432E-03
0.285E+02 -.518E+02 0.554E+02 -.292E+02 0.564E+02 -.587E+02 0.669E+00 -.458E+01 0.329E+01 -.466E-03 0.645E-03 -.885E-03
0.437E+02 -.146E+02 0.811E+02 -.470E+02 0.115E+02 -.877E+02 0.327E+01 0.308E+01 0.665E+01 -.110E-03 0.498E-03 -.754E-03
-.375E+02 0.212E+02 0.543E+01 0.374E+02 -.212E+02 -.543E+01 0.264E-01 0.181E-01 0.675E-02 0.288E-04 0.226E-02 0.729E-03
0.412E+02 0.943E+02 -.584E+02 -.429E+02 -.102E+03 0.617E+02 0.179E+01 0.737E+01 -.338E+01 -.162E-03 -.949E-03 0.213E-02
-.849E+02 0.384E+02 0.640E+02 0.918E+02 -.395E+02 -.684E+02 -.694E+01 0.110E+01 0.443E+01 0.127E-02 0.252E-03 -.264E-04
0.912E+02 -.941E+01 -.642E+02 -.993E+02 0.960E+01 0.669E+02 0.796E+01 -.177E+00 -.262E+01 0.193E-02 0.901E-04 0.151E-02
-----------------------------------------------------------------------------------------------
0.303E+02 0.289E+02 0.235E+02 -.199E-12 -.480E-13 -.284E-13 -.304E+02 -.290E+02 -.235E+02 0.233E-01 0.543E-01 0.226E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64855 4.38366 5.12683 -0.030825 0.151651 0.140824
4.70390 6.90960 4.98533 0.082279 -0.074244 0.009947
5.57203 6.02612 7.34475 0.161100 -0.070723 -0.081173
7.35234 6.38642 5.42993 0.038907 0.044961 0.012018
3.09372 3.50650 5.62091 0.062927 -0.093482 -0.012638
3.78167 4.72298 3.37203 -0.038282 0.059117 -0.029723
4.66112 2.16199 3.95976 0.021117 0.009616 -0.028523
4.30672 3.66099 4.52264 -0.114555 0.007800 -0.004052
5.79368 5.91520 5.72047 -0.102703 0.052235 -0.074550
7.77518 7.70237 5.84996 0.080660 0.003413 -0.033862
2.49284 4.63393 2.73925 -0.010669 0.019633 -0.006482
7.15222 8.47333 5.35950 0.038180 -0.092103 0.079457
8.82061 7.81667 5.52655 -0.026359 -0.012115 0.027148
7.71104 7.80012 6.94853 -0.013906 -0.005666 -0.121388
2.43630 3.73500 2.10346 -0.021884 -0.022014 0.036394
1.68231 4.61989 3.48773 0.041064 -0.055826 0.007591
2.37391 5.52313 2.10439 0.019840 0.011441 -0.019695
4.32124 6.51269 4.17412 -0.039810 -0.031657 0.010164
8.81638 5.30484 5.17088 -0.076491 0.030346 0.014305
2.90708 2.63313 6.00244 0.080061 0.073595 -0.054005
5.47737 2.06228 3.44355 -0.010078 -0.022148 0.026546
4.64423 6.04356 7.62099 -0.140574 0.016171 0.101695
-----------------------------------------------------------------------------------
total drift: -0.008124 -0.012781 0.004207
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5917549216 eV
energy without entropy= -122.5354570840 energy(sigma->0) = -122.57298898
d Force = 0.2538396E-02[-0.496E-05, 0.508E-02] d Energy = 0.2504251E-02 0.341E-04
d Force = 0.2272445E+01[ 0.231E+01, 0.224E+01] d Ewald = 0.2272493E+01-0.475E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2533044E-02 (-0.5936602E-01)
number of electron 69.0000060 magnetization
augmentation part 4.6281758 magnetization
free energy = -0.122138461580E+03 energy without entropy= -0.122082162939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.9671074E-03 (-0.1201235E-02)
number of electron 69.0000060 magnetization
augmentation part 4.6271932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8998
0.8998
free energy = -0.122139428687E+03 energy without entropy= -0.122083130625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.6311119E-04 (-0.3157073E-04)
number of electron 69.0000060 magnetization
augmentation part 4.6276777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
0.9794 2.0026
free energy = -0.122139365576E+03 energy without entropy= -0.122083067402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2617967E-04 (-0.3463366E-04)
number of electron 69.0000060 magnetization
augmentation part 4.6282152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
2.2953 0.8219 0.8219
free energy = -0.122139391755E+03 energy without entropy= -0.122083093530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3142447E-05 (-0.5418394E-05)
number of electron 69.0000060 magnetization
augmentation part 4.6282152 magnetization
free energy = -0.122139394898E+03 energy without entropy= -0.122083096789E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7521 2 -79.3654 3 -79.6258 4 -79.9922 5 -79.8204
6 -79.8235 7 -79.9024 8 -93.6775 9 -93.5268 10 -58.6904
11 -58.7368 12 -40.9816 13 -40.9501 14 -40.9092 15 -41.0194
16 -40.8697 17 -41.0761 18 -43.3350 19 -39.1336 20 -44.1223
21 -44.1980 22 -43.9256
E-fermi : -2.9338 XC(G=0): -2.7476 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1156 2.00000
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3 -24.2064 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1156 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.685 -16.768 -0.037 0.002 0.057 0.047 -0.002 -0.072
-16.768 20.577 0.047 -0.003 -0.073 -0.060 0.003 0.092
-0.037 0.047 -10.334 -0.049 -0.043 12.775 0.065 0.058
0.002 -0.003 -0.049 -10.260 -0.031 0.065 12.676 0.041
0.057 -0.073 -0.043 -0.031 -10.300 0.058 0.041 12.730
0.047 -0.060 12.775 0.065 0.058 -15.715 -0.088 -0.078
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131014
Edisp (eV): -0.45527
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 957.46163 955.91757 -114.39355 517.05219 322.65377 448.45426
Hartree 1949.99241 1984.77045 1073.01995 400.59976 247.95294 379.47293
E(xc) -301.74917 -302.02702 -302.51009 0.14820 0.24272 0.02521
Local -3720.71229 -3775.23862 -1804.60340 -906.61861 -563.19434 -832.67590
n-local -144.61726 -145.84198 -147.63490 1.53708 1.16544 1.61971
augment 36.65702 38.16479 39.01666 -0.68256 -0.52237 0.18346
Kinetic 1200.52241 1221.61480 1234.60600 -11.68221 -8.30634 3.30643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.20430 -0.16132 -0.05412 -0.08299 -0.02628 -0.10862
-------------------------------------------------------------------------------------
Total -5.61922 -5.77100 -5.52312 0.27088 -0.03445 0.27748
in kB -9.00299 -9.24617 -8.84902 0.43399 -0.05520 0.44457
external pressure = -9.03 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.196E+03 0.154E+03 -.258E+02 0.219E+03 -.169E+03 0.267E+02 -.235E+02 0.154E+02 -.697E+00 -.855E-02 0.115E-01 0.793E-02
0.133E+03 -.277E+03 0.396E+02 -.140E+03 0.311E+03 -.231E+02 0.736E+01 -.342E+02 -.165E+02 -.903E-02 0.109E-02 0.443E-03
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0.222E+03 0.725E+02 -.192E+03 -.239E+03 -.396E+02 0.198E+03 0.177E+02 -.330E+02 -.606E+01 -.115E-02 -.333E-02 0.313E-02
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0.505E+01 0.864E+02 0.938E+01 -.589E+01 -.868E+02 -.981E+01 0.774E+00 0.389E+00 0.426E+00 -.320E-02 0.402E-02 -.290E-03
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0.106E+02 -.684E+02 0.229E+02 -.137E+02 0.723E+02 -.253E+02 0.314E+01 -.395E+01 0.250E+01 0.208E-02 -.131E-02 0.164E-02
-.701E+02 -.278E+02 0.126E+02 0.755E+02 0.284E+02 -.143E+02 -.543E+01 -.560E+00 0.168E+01 -.235E-02 0.775E-03 0.157E-02
-.195E+02 -.316E+02 -.713E+02 0.192E+02 0.321E+02 0.769E+02 0.304E+00 -.500E+00 -.563E+01 0.707E-03 0.572E-03 -.197E-02
0.274E+02 0.504E+02 0.585E+02 -.278E+02 -.549E+02 -.617E+02 0.327E+00 0.455E+01 0.325E+01 0.496E-03 0.135E-02 -.666E-03
0.720E+02 -.170E+01 -.164E+02 -.761E+02 0.160E+01 0.202E+02 0.420E+01 0.559E-01 -.382E+01 0.804E-03 0.122E-02 -.584E-03
0.286E+02 -.518E+02 0.555E+02 -.293E+02 0.564E+02 -.589E+02 0.678E+00 -.459E+01 0.331E+01 0.615E-03 0.115E-03 -.422E-04
0.435E+02 -.148E+02 0.810E+02 -.468E+02 0.117E+02 -.876E+02 0.325E+01 0.306E+01 0.662E+01 0.527E-03 0.118E-02 0.185E-02
-.376E+02 0.215E+02 0.550E+01 0.375E+02 -.215E+02 -.550E+01 0.258E-01 0.185E-01 0.697E-02 0.218E-02 0.921E-03 0.202E-03
0.407E+02 0.943E+02 -.589E+02 -.423E+02 -.102E+03 0.623E+02 0.174E+01 0.738E+01 -.343E+01 -.526E-04 -.375E-03 0.144E-02
-.850E+02 0.383E+02 0.640E+02 0.919E+02 -.394E+02 -.684E+02 -.695E+01 0.110E+01 0.443E+01 0.154E-02 -.456E-03 -.137E-02
0.907E+02 -.908E+01 -.644E+02 -.986E+02 0.924E+01 0.671E+02 0.786E+01 -.149E+00 -.263E+01 0.533E-03 -.467E-04 0.459E-03
-----------------------------------------------------------------------------------------------
0.301E+02 0.289E+02 0.234E+02 -.284E-13 -.142E-13 -.171E-12 -.301E+02 -.290E+02 -.234E+02 0.222E-02 0.809E-01 0.211E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64752 4.38585 5.12779 -0.047564 0.136863 0.124629
4.70073 6.90941 4.98479 0.038877 -0.070572 -0.048111
5.57325 6.02634 7.34486 -0.004636 -0.055691 -0.010310
7.34906 6.39021 5.43150 0.050610 0.032804 -0.003041
3.09317 3.50465 5.61859 0.061877 -0.060436 -0.022120
3.78023 4.72444 3.37178 -0.000133 0.051269 -0.005516
4.66492 2.16349 3.95836 -0.009737 0.026172 -0.011196
4.30650 3.66176 4.52191 -0.076468 0.009778 -0.015090
5.79073 5.91779 5.72046 -0.068110 0.031178 -0.072725
7.77878 7.70466 5.85001 0.065836 -0.086600 -0.060230
2.49265 4.63443 2.73962 -0.045869 -0.040797 -0.004803
7.15868 8.47416 5.35969 -0.001866 -0.023880 0.051244
8.82290 7.81324 5.52464 0.013232 -0.004734 0.018251
7.71605 7.80111 6.94653 -0.014784 0.011882 -0.053896
2.43594 3.73394 2.10475 -0.021053 -0.005411 0.045693
1.68196 4.61995 3.48819 0.042451 -0.053004 0.003341
2.37268 5.52136 2.10410 0.015973 0.047073 -0.043104
4.31873 6.51236 4.17157 -0.014582 -0.011910 0.065228
8.80266 5.29757 5.17045 -0.074984 0.033681 0.014738
2.91254 2.63304 6.00503 0.070186 0.038984 -0.039355
5.48101 2.06396 3.44280 0.008647 -0.018604 0.016578
4.64373 6.04068 7.62658 0.012097 0.011957 0.049796
-----------------------------------------------------------------------------------
total drift: -0.010618 -0.014841 0.004757
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5946612407 eV
energy without entropy= -122.5383631314 energy(sigma->0) = -122.57589520
d Force = 0.2877889E-02[ 0.204E-02, 0.372E-02] d Energy = 0.2906319E-02-0.284E-04
d Force =-0.2172067E+00[-0.205E+00,-0.229E+00] d Ewald =-0.2172083E+00 0.157E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002906 1 .order -0.002878 -0.003716 -0.002039
(g-gl).g = 0.142E-01 g.g = 0.123E-01 gl.gl = 0.240E-01
g(Force) = 0.123E-01 g(Stress)= 0.000E+00 ortho =-0.142E-04
gamma = 0.59158
trial = 0.30277
opt step = 0.67102 (harmonic = 0.67102) maximal distance =0.01433806
next E = -122.595873 (d E = -0.00412)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5502193E-03 (-0.8775272E-01)
number of electron 69.0000061 magnetization
augmentation part 4.6288756 magnetization
free energy = -0.122139941975E+03 energy without entropy= -0.122083642969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1450780E-02 (-0.1804112E-02)
number of electron 69.0000061 magnetization
augmentation part 4.6276280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8898
0.8898
free energy = -0.122141392755E+03 energy without entropy= -0.122085094464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1011824E-03 (-0.4651631E-04)
number of electron 69.0000061 magnetization
augmentation part 4.6282018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
0.9757 2.0116
free energy = -0.122141291572E+03 energy without entropy= -0.122084993141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2887098E-04 (-0.5660223E-04)
number of electron 69.0000061 magnetization
augmentation part 4.6288823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
2.2821 0.8083 0.8083
free energy = -0.122141320443E+03 energy without entropy= -0.122085021962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2597674E-05 (-0.8622696E-05)
number of electron 69.0000061 magnetization
augmentation part 4.6288823 magnetization
free energy = -0.122141317846E+03 energy without entropy= -0.122085019507E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7434 2 -79.3656 3 -79.6222 4 -79.9830 5 -79.8270
6 -79.8290 7 -79.9007 8 -93.6807 9 -93.5162 10 -58.6822
11 -58.7344 12 -41.0104 13 -40.9641 14 -40.9328 15 -41.0083
16 -40.8641 17 -41.0889 18 -43.3165 19 -39.1214 20 -44.1371
21 -44.2024 22 -43.8776
E-fermi : -2.9191 XC(G=0): -2.7490 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1150 2.00000
2 -24.7523 2.00000
3 -24.2130 2.00000
4 -24.0277 2.00000
5 -24.0021 2.00000
6 -23.7005 2.00000
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8 -16.1024 2.00000
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10 -13.4951 2.00000
11 -12.9015 2.00000
12 -12.1278 2.00000
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14 -11.5310 2.00000
15 -11.1452 2.00000
16 -10.7740 2.00000
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18 -9.9608 2.00000
19 -9.8696 2.00000
20 -9.7871 2.00000
21 -8.7949 2.00000
22 -8.3619 2.00000
23 -8.1836 2.00000
24 -7.9133 2.00000
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26 -7.5429 2.00000
27 -7.2990 2.00000
28 -7.0501 2.00000
29 -6.8541 2.00000
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31 -6.5653 2.00000
32 -6.4483 2.00000
33 -6.0516 2.00000
34 -5.9800 2.00000
35 -2.9238 1.03981
36 -0.3468 -0.00000
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38 0.9349 -0.00000
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40 1.2215 -0.00000
41 1.3358 -0.00000
42 1.8806 -0.00000
43 1.9772 -0.00000
44 2.1051 -0.00000
45 2.2819 -0.00000
46 2.3989 -0.00000
47 2.4281 0.00000
48 2.4401 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1153 2.00000
2 -24.7529 2.00000
3 -24.2136 2.00000
4 -24.0282 2.00000
5 -24.0027 2.00000
6 -23.7011 2.00000
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12 -12.1286 2.00000
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14 -11.5320 2.00000
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17 -10.1318 2.00000
18 -9.9672 2.00000
19 -9.8661 2.00000
20 -9.7855 2.00000
21 -8.7951 2.00000
22 -8.3627 2.00000
23 -8.1848 2.00000
24 -7.9136 2.00000
25 -7.6221 2.00000
26 -7.5454 2.00000
27 -7.3000 2.00000
28 -7.0510 2.00000
29 -6.8517 2.00000
30 -6.7050 2.00000
31 -6.5704 2.00000
32 -6.4464 2.00000
33 -6.0468 2.00000
34 -5.9895 2.00000
35 -2.9135 0.95291
36 -0.2956 -0.00000
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38 0.8743 -0.00000
39 1.1326 -0.00000
40 1.2697 -0.00000
41 1.4995 -0.00000
42 1.6991 -0.00000
43 1.8301 -0.00000
44 2.0030 -0.00000
45 2.0408 -0.00000
46 2.3431 -0.00000
47 2.3949 -0.00000
48 2.5598 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1154 2.00000
2 -24.7528 2.00000
3 -24.2136 2.00000
4 -24.0282 2.00000
5 -24.0025 2.00000
6 -23.7011 2.00000
7 -23.4805 2.00000
8 -16.1027 2.00000
9 -15.9630 2.00000
10 -13.4951 2.00000
11 -12.9024 2.00000
12 -12.1286 2.00000
13 -11.5838 2.00000
14 -11.5320 2.00000
15 -11.1459 2.00000
16 -10.7742 2.00000
17 -10.1309 2.00000
18 -9.9613 2.00000
19 -9.8702 2.00000
20 -9.7875 2.00000
21 -8.7969 2.00000
22 -8.3593 2.00000
23 -8.1826 2.00000
24 -7.9143 2.00000
25 -7.6232 2.00000
26 -7.5471 2.00000
27 -7.2973 2.00000
28 -7.0524 2.00000
29 -6.8552 2.00000
30 -6.7041 2.00000
31 -6.5666 2.00000
32 -6.4506 2.00000
33 -6.0491 2.00000
34 -5.9851 2.00000
35 -2.9258 1.05683
36 -0.1403 -0.00000
37 0.1945 -0.00000
38 0.9793 -0.00000
39 1.1489 -0.00000
40 1.3245 -0.00000
41 1.4996 -0.00000
42 1.7519 -0.00000
43 1.7839 -0.00000
44 1.8776 -0.00000
45 2.0101 -0.00000
46 2.3169 -0.00000
47 2.3987 -0.00000
48 2.7264 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1153 2.00000
2 -24.7527 2.00000
3 -24.2135 2.00000
4 -24.0283 2.00000
5 -24.0026 2.00000
6 -23.7010 2.00000
7 -23.4805 2.00000
8 -16.1027 2.00000
9 -15.9630 2.00000
10 -13.4954 2.00000
11 -12.9019 2.00000
12 -12.1285 2.00000
13 -11.5839 2.00000
14 -11.5319 2.00000
15 -11.1457 2.00000
16 -10.7744 2.00000
17 -10.1309 2.00000
18 -9.9613 2.00000
19 -9.8701 2.00000
20 -9.7875 2.00000
21 -8.7954 2.00000
22 -8.3622 2.00000
23 -8.1844 2.00000
24 -7.9142 2.00000
25 -7.6226 2.00000
26 -7.5439 2.00000
27 -7.2996 2.00000
28 -7.0509 2.00000
29 -6.8554 2.00000
30 -6.7052 2.00000
31 -6.5663 2.00000
32 -6.4494 2.00000
33 -6.0529 2.00000
34 -5.9805 2.00000
35 -2.9231 1.03448
36 -0.1439 -0.00000
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38 1.0213 -0.00000
39 1.0945 -0.00000
40 1.1841 -0.00000
41 1.4251 -0.00000
42 1.7079 -0.00000
43 1.8143 -0.00000
44 2.0226 -0.00000
45 2.1626 -0.00000
46 2.3856 -0.00000
47 2.5339 0.00000
48 2.6192 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1153 2.00000
2 -24.7527 2.00000
3 -24.2134 2.00000
4 -24.0283 2.00000
5 -24.0026 2.00000
6 -23.7010 2.00000
7 -23.4805 2.00000
8 -16.1028 2.00000
9 -15.9628 2.00000
10 -13.4949 2.00000
11 -12.9025 2.00000
12 -12.1285 2.00000
13 -11.5839 2.00000
14 -11.5321 2.00000
15 -11.1459 2.00000
16 -10.7730 2.00000
17 -10.1319 2.00000
18 -9.9671 2.00000
19 -9.8662 2.00000
20 -9.7853 2.00000
21 -8.7966 2.00000
22 -8.3596 2.00000
23 -8.1829 2.00000
24 -7.9139 2.00000
25 -7.6231 2.00000
26 -7.5487 2.00000
27 -7.2974 2.00000
28 -7.0517 2.00000
29 -6.8517 2.00000
30 -6.7036 2.00000
31 -6.5708 2.00000
32 -6.4478 2.00000
33 -6.0435 2.00000
34 -5.9939 2.00000
35 -2.9151 0.96621
36 -0.1064 -0.00000
37 0.3688 -0.00000
38 0.6045 -0.00000
39 0.9145 -0.00000
40 1.3517 -0.00000
41 1.4320 -0.00000
42 1.7765 -0.00000
43 1.9213 -0.00000
44 1.9854 -0.00000
45 2.1405 -0.00000
46 2.3138 -0.00000
47 2.4085 0.00000
48 2.6774 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1153 2.00000
2 -24.7527 2.00000
3 -24.2135 2.00000
4 -24.0282 2.00000
5 -24.0026 2.00000
6 -23.7011 2.00000
7 -23.4805 2.00000
8 -16.1027 2.00000
9 -15.9629 2.00000
10 -13.4950 2.00000
11 -12.9023 2.00000
12 -12.1286 2.00000
13 -11.5836 2.00000
14 -11.5322 2.00000
15 -11.1458 2.00000
16 -10.7740 2.00000
17 -10.1310 2.00000
18 -9.9614 2.00000
19 -9.8702 2.00000
20 -9.7872 2.00000
21 -8.7968 2.00000
22 -8.3592 2.00000
23 -8.1825 2.00000
24 -7.9143 2.00000
25 -7.6236 2.00000
26 -7.5472 2.00000
27 -7.2971 2.00000
28 -7.0521 2.00000
29 -6.8552 2.00000
30 -6.7042 2.00000
31 -6.5669 2.00000
32 -6.4506 2.00000
33 -6.0493 2.00000
34 -5.9848 2.00000
35 -2.9246 1.04687
36 0.0145 -0.00000
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39 0.7116 -0.00000
40 1.3339 -0.00000
41 1.4994 -0.00000
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43 1.9330 -0.00000
44 2.1411 -0.00000
45 2.1774 -0.00000
46 2.2380 -0.00000
47 2.4022 -0.00000
48 2.6113 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1153 2.00000
2 -24.7527 2.00000
3 -24.2135 2.00000
4 -24.0283 2.00000
5 -24.0025 2.00000
6 -23.7011 2.00000
7 -23.4805 2.00000
8 -16.1028 2.00000
9 -15.9629 2.00000
10 -13.4952 2.00000
11 -12.9020 2.00000
12 -12.1285 2.00000
13 -11.5837 2.00000
14 -11.5324 2.00000
15 -11.1456 2.00000
16 -10.7733 2.00000
17 -10.1319 2.00000
18 -9.9673 2.00000
19 -9.8664 2.00000
20 -9.7850 2.00000
21 -8.7950 2.00000
22 -8.3627 2.00000
23 -8.1849 2.00000
24 -7.9136 2.00000
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26 -7.5455 2.00000
27 -7.2999 2.00000
28 -7.0507 2.00000
29 -6.8514 2.00000
30 -6.7049 2.00000
31 -6.5705 2.00000
32 -6.4466 2.00000
33 -6.0470 2.00000
34 -5.9894 2.00000
35 -2.9127 0.94623
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45 2.1301 -0.00000
46 2.2774 -0.00000
47 2.3230 -0.00000
48 2.6974 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1150 2.00000
2 -24.7523 2.00000
3 -24.2131 2.00000
4 -24.0280 2.00000
5 -24.0021 2.00000
6 -23.7006 2.00000
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10 -13.4946 2.00000
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15 -11.1454 2.00000
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17 -10.1317 2.00000
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20 -9.7843 2.00000
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24 -7.9133 2.00000
25 -7.6227 2.00000
26 -7.5481 2.00000
27 -7.2966 2.00000
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29 -6.8509 2.00000
30 -6.7031 2.00000
31 -6.5703 2.00000
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47 2.7558 0.00000
48 2.8878 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
13.684 -16.767 -0.037 0.002 0.057 0.047 -0.003 -0.072
-16.767 20.574 0.047 -0.003 -0.073 -0.060 0.003 0.092
-0.037 0.047 -10.332 -0.049 -0.043 12.773 0.065 0.058
0.002 -0.003 -0.049 -10.258 -0.031 0.065 12.673 0.041
0.057 -0.073 -0.043 -0.031 -10.298 0.058 0.041 12.727
0.047 -0.060 12.773 0.065 0.058 -15.712 -0.088 -0.078
-0.003 0.003 0.065 12.673 0.041 -0.088 -15.577 -0.055
-0.072 0.092 0.058 0.041 12.727 -0.078 -0.055 -15.650
total augmentation occupancy for first ion, spin component: 1
3.000 0.566 0.126 -0.007 -0.199 0.052 -0.003 -0.081
0.566 0.141 0.120 -0.006 -0.187 0.024 -0.001 -0.039
0.126 0.120 2.411 0.085 0.081 0.379 0.066 0.059
-0.007 -0.006 0.085 2.272 0.066 0.066 0.277 0.044
-0.199 -0.187 0.081 0.066 2.339 0.060 0.044 0.330
0.052 0.024 0.379 0.066 0.060 0.067 0.018 0.016
-0.003 -0.001 0.066 0.277 0.044 0.018 0.038 0.012
-0.081 -0.039 0.059 0.044 0.330 0.016 0.012 0.052
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131010
Edisp (eV): -0.45460
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 956.75859 955.38793 -112.92833 517.25878 321.14275 449.98449
Hartree 1949.77327 1984.96638 1073.33636 400.98474 247.77376 380.34101
E(xc) -301.76798 -302.04440 -302.52332 0.14813 0.24020 0.02567
Local -3719.97029 -3775.02310 -1806.06934 -907.32144 -561.89409 -835.03275
n-local -144.62869 -145.89936 -147.65055 1.54529 1.14971 1.64331
augment 36.66818 38.17495 39.00486 -0.68044 -0.50221 0.17968
Kinetic 1200.71224 1221.89613 1234.44897 -11.66005 -8.01415 3.26181
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.20459 -0.16177 -0.05392 -0.08275 -0.02592 -0.10922
-------------------------------------------------------------------------------------
Total -5.62895 -5.67292 -5.40495 0.19226 -0.12996 0.29400
in kB -9.01857 -9.08902 -8.65969 0.30804 -0.20822 0.47104
external pressure = -8.92 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.196E+03 0.154E+03 -.260E+02 0.219E+03 -.169E+03 0.269E+02 -.235E+02 0.153E+02 -.772E+00 -.147E-01 0.125E-01 0.752E-02
0.133E+03 -.277E+03 0.396E+02 -.141E+03 0.311E+03 -.232E+02 0.750E+01 -.341E+02 -.165E+02 -.152E-01 0.223E-02 -.682E-03
-.196E+02 -.305E+02 -.313E+03 0.529E+02 0.322E+02 0.334E+03 -.335E+02 -.172E+01 -.210E+02 0.633E-02 0.756E-03 0.377E-02
-.214E+03 0.318E+02 0.686E+02 0.232E+03 -.533E+02 -.853E+02 -.176E+02 0.215E+02 0.167E+02 -.892E-02 0.340E-01 0.121E-01
0.222E+03 0.731E+02 -.191E+03 -.240E+03 -.402E+02 0.197E+03 0.180E+02 -.329E+02 -.577E+01 -.283E-02 -.456E-02 0.223E-02
-.491E+01 -.835E+02 0.199E+03 0.278E+02 0.106E+03 -.206E+03 -.229E+02 -.221E+02 0.708E+01 -.131E-01 0.140E-01 -.106E-01
-.227E+02 0.276E+03 0.889E+02 -.353E+01 -.303E+03 -.789E+02 0.262E+02 0.265E+02 -.997E+01 0.201E-01 0.186E-03 -.106E-01
0.493E+01 0.864E+02 0.963E+01 -.574E+01 -.868E+02 -.100E+02 0.798E+00 0.392E+00 0.369E+00 -.651E-02 0.455E-02 -.138E-02
-.306E+02 -.212E+02 -.394E+02 0.283E+02 0.232E+02 0.396E+02 0.229E+01 -.193E+01 -.189E+00 -.125E-01 0.683E-02 0.527E-02
-.120E+03 -.174E+03 -.456E+02 0.123E+03 0.181E+03 0.478E+02 -.256E+01 -.675E+01 -.225E+01 0.859E-02 0.162E-01 0.480E-02
0.177E+03 -.621E+01 0.145E+03 -.184E+03 0.580E+01 -.148E+03 0.662E+01 0.280E+00 0.282E+01 0.618E-02 0.585E-02 0.303E-04
0.106E+02 -.685E+02 0.230E+02 -.138E+02 0.726E+02 -.255E+02 0.316E+01 -.399E+01 0.253E+01 0.220E-02 -.142E-02 0.185E-02
-.702E+02 -.274E+02 0.128E+02 0.757E+02 0.280E+02 -.145E+02 -.545E+01 -.525E+00 0.171E+01 -.259E-02 0.119E-02 0.179E-02
-.196E+02 -.316E+02 -.715E+02 0.193E+02 0.321E+02 0.771E+02 0.299E+00 -.493E+00 -.567E+01 0.765E-03 0.895E-03 -.256E-02
0.274E+02 0.504E+02 0.584E+02 -.278E+02 -.549E+02 -.615E+02 0.328E+00 0.454E+01 0.323E+01 0.750E-03 0.160E-02 -.528E-03
0.720E+02 -.167E+01 -.164E+02 -.762E+02 0.156E+01 0.202E+02 0.420E+01 0.602E-01 -.382E+01 0.149E-02 0.126E-02 -.736E-03
0.287E+02 -.518E+02 0.557E+02 -.294E+02 0.564E+02 -.591E+02 0.690E+00 -.461E+01 0.333E+01 0.100E-02 -.607E-04 0.198E-03
0.433E+02 -.150E+02 0.809E+02 -.465E+02 0.119E+02 -.874E+02 0.322E+01 0.304E+01 0.659E+01 0.265E-03 0.154E-02 0.246E-02
-.377E+02 0.218E+02 0.558E+01 0.377E+02 -.218E+02 -.557E+01 0.253E-01 0.189E-01 0.703E-02 0.316E-02 0.682E-03 -.786E-05
0.400E+02 0.943E+02 -.595E+02 -.417E+02 -.102E+03 0.630E+02 0.169E+01 0.740E+01 -.349E+01 -.129E-03 -.370E-03 0.139E-02
-.851E+02 0.383E+02 0.640E+02 0.921E+02 -.394E+02 -.684E+02 -.697E+01 0.110E+01 0.444E+01 0.149E-02 -.585E-03 -.180E-02
0.901E+02 -.868E+01 -.646E+02 -.976E+02 0.880E+01 0.673E+02 0.773E+01 -.115E+00 -.264E+01 0.745E-04 -.448E-04 0.396E-03
-----------------------------------------------------------------------------------------------
0.297E+02 0.290E+02 0.233E+02 -.853E-13 0.197E-12 -.227E-12 -.297E+02 -.291E+02 -.233E+02 -.240E-01 0.972E-01 0.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64628 4.38852 5.12897 -0.069587 0.119037 0.105051
4.69688 6.90917 4.98414 -0.014622 -0.066905 -0.120577
5.57472 6.02662 7.34500 -0.202238 -0.040515 0.075964
7.34508 6.39482 5.43341 0.066614 0.017960 -0.023789
3.09251 3.50240 5.61577 0.058495 -0.025745 -0.030949
3.77848 4.72621 3.37148 0.044478 0.042907 0.022755
4.66955 2.16532 3.95666 -0.048075 0.044673 0.008913
4.30624 3.66269 4.52103 -0.031346 0.017144 -0.027750
5.78715 5.92095 5.72045 -0.025453 0.007988 -0.066112
7.78317 7.70744 5.85006 0.051057 -0.197260 -0.090727
2.49244 4.63503 2.74007 -0.087193 -0.113835 -0.003710
7.16655 8.47516 5.35992 -0.049894 0.058487 0.017166
8.82568 7.80907 5.52231 0.058562 0.003447 0.007977
7.72214 7.80232 6.94409 -0.015612 0.032601 0.026944
2.43551 3.73266 2.10632 -0.019972 0.014806 0.056946
1.68153 4.62003 3.48875 0.044205 -0.049707 -0.001990
2.37118 5.51921 2.10374 0.011151 0.090285 -0.071823
4.31568 6.51196 4.16847 0.016219 0.012694 0.133482
8.78596 5.28872 5.16993 -0.072995 0.037764 0.015078
2.91917 2.63293 6.00817 0.059482 0.000728 -0.022864
5.48542 2.06600 3.44189 0.032562 -0.014728 0.003825
4.64311 6.03718 7.63338 0.194164 0.008176 -0.013808
-----------------------------------------------------------------------------------
total drift: -0.010963 -0.010381 0.006841
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5959172685 eV
energy without entropy= -122.5396189294 energy(sigma->0) = -122.57715116
d Force = 0.1253000E-02[ 0.255E-04, 0.248E-02] d Energy = 0.1256028E-02-0.303E-05
d Force =-0.2325200E+00[-0.215E+00,-0.250E+00] d Ewald =-0.2325222E+00 0.227E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2276044E-02 (-0.7709634E-01)
number of electron 69.0000054 magnetization
augmentation part 4.6313898 magnetization
free energy = -0.122143596487E+03 energy without entropy= -0.122087296151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1370943E-02 (-0.1609210E-02)
number of electron 69.0000055 magnetization
augmentation part 4.6304086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
0.8913
free energy = -0.122144967430E+03 energy without entropy= -0.122088667670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.9673533E-04 (-0.3215563E-04)
number of electron 69.0000055 magnetization
augmentation part 4.6306958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
0.9828 2.1647
free energy = -0.122144870695E+03 energy without entropy= -0.122088570876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1635980E-04 (-0.4968116E-04)
number of electron 69.0000054 magnetization
augmentation part 4.6312823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
2.1908 0.9110 0.6658
free energy = -0.122144887054E+03 energy without entropy= -0.122088587187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.2133387E-05 (-0.8459903E-05)
number of electron 69.0000054 magnetization
augmentation part 4.6312823 magnetization
free energy = -0.122144884921E+03 energy without entropy= -0.122088585113E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.7387 2 -79.3703 3 -79.6126 4 -79.9842 5 -79.8339
6 -79.8314 7 -79.9019 8 -93.6822 9 -93.5136 10 -58.6791
11 -58.7366 12 -41.0077 13 -40.9730 14 -40.9294 15 -41.0217
16 -40.8762 17 -41.0811 18 -43.3422 19 -39.1110 20 -44.1542
21 -44.1973 22 -43.8933
E-fermi : -2.9043 XC(G=0): -2.7464 alpha+bet : -1.5081
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1187 2.00000
2 -24.7577 2.00000
3 -24.2151 2.00000
4 -24.0341 2.00000
5 -24.0101 2.00000
6 -23.7034 2.00000
7 -23.4870 2.00000
8 -16.1064 2.00000
9 -15.9668 2.00000
10 -13.5030 2.00000
11 -12.9120 2.00000
12 -12.1352 2.00000
13 -11.5955 2.00000
14 -11.5316 2.00000
15 -11.1480 2.00000
16 -10.7842 2.00000
17 -10.1309 2.00000
18 -9.9718 2.00000
19 -9.8761 2.00000
20 -9.7922 2.00000
21 -8.7929 2.00000
22 -8.3633 2.00000
23 -8.1801 2.00000
24 -7.9168 2.00000
25 -7.6159 2.00000
26 -7.5422 2.00000
27 -7.2974 2.00000
28 -7.0501 2.00000
29 -6.8568 2.00000
30 -6.7003 2.00000
31 -6.5709 2.00000
32 -6.4463 2.00000
33 -6.0506 2.00000
34 -5.9799 2.00000
35 -2.9090 1.03930
36 -0.3453 -0.00000
37 0.6907 -0.00000
38 0.9384 -0.00000
39 0.9444 -0.00000
40 1.2219 -0.00000
41 1.3398 -0.00000
42 1.8846 -0.00000
43 1.9846 -0.00000
44 2.1059 -0.00000
45 2.2864 -0.00000
46 2.3981 -0.00000
47 2.4321 0.00000
48 2.4408 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1190 2.00000
2 -24.7582 2.00000
3 -24.2157 2.00000
4 -24.0346 2.00000
5 -24.0107 2.00000
6 -23.7040 2.00000
7 -23.4875 2.00000
8 -16.1067 2.00000
9 -15.9669 2.00000
10 -13.5032 2.00000
11 -12.9125 2.00000
12 -12.1360 2.00000
13 -11.5961 2.00000
14 -11.5326 2.00000
15 -11.1487 2.00000
16 -10.7836 2.00000
17 -10.1326 2.00000
18 -9.9777 2.00000
19 -9.8727 2.00000
20 -9.7909 2.00000
21 -8.7931 2.00000
22 -8.3640 2.00000
23 -8.1813 2.00000
24 -7.9172 2.00000
25 -7.6167 2.00000
26 -7.5445 2.00000
27 -7.2986 2.00000
28 -7.0511 2.00000
29 -6.8545 2.00000
30 -6.7014 2.00000
31 -6.5759 2.00000
32 -6.4446 2.00000
33 -6.0461 2.00000
34 -5.9891 2.00000
35 -2.8988 0.95304
36 -0.2942 -0.00000
37 0.4303 -0.00000
38 0.8801 -0.00000
39 1.1332 -0.00000
40 1.2733 -0.00000
41 1.5005 -0.00000
42 1.7016 -0.00000
43 1.8364 -0.00000
44 2.0049 -0.00000
45 2.0451 -0.00000
46 2.3463 -0.00000
47 2.3995 -0.00000
48 2.5589 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1191 2.00000
2 -24.7581 2.00000
3 -24.2156 2.00000
4 -24.0345 2.00000
5 -24.0106 2.00000
6 -23.7040 2.00000
7 -23.4875 2.00000
8 -16.1067 2.00000
9 -15.9670 2.00000
10 -13.5030 2.00000
11 -12.9129 2.00000
12 -12.1360 2.00000
13 -11.5960 2.00000
14 -11.5326 2.00000
15 -11.1488 2.00000
16 -10.7843 2.00000
17 -10.1315 2.00000
18 -9.9723 2.00000
19 -9.8767 2.00000
20 -9.7927 2.00000
21 -8.7949 2.00000
22 -8.3606 2.00000
23 -8.1793 2.00000
24 -7.9177 2.00000
25 -7.6177 2.00000
26 -7.5463 2.00000
27 -7.2959 2.00000
28 -7.0524 2.00000
29 -6.8580 2.00000
30 -6.7005 2.00000
31 -6.5722 2.00000
32 -6.4485 2.00000
33 -6.0483 2.00000
34 -5.9849 2.00000
35 -2.9110 1.05677
36 -0.1391 -0.00000
37 0.1985 -0.00000
38 0.9781 -0.00000
39 1.1490 -0.00000
40 1.3302 -0.00000
41 1.5069 -0.00000
42 1.7589 -0.00000
43 1.7825 -0.00000
44 1.8786 -0.00000
45 2.0104 -0.00000
46 2.3236 -0.00000
47 2.4028 -0.00000
48 2.7260 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1191 2.00000
2 -24.7581 2.00000
3 -24.2156 2.00000
4 -24.0347 2.00000
5 -24.0106 2.00000
6 -23.7039 2.00000
7 -23.4874 2.00000
8 -16.1067 2.00000
9 -15.9670 2.00000
10 -13.5033 2.00000
11 -12.9124 2.00000
12 -12.1359 2.00000
13 -11.5961 2.00000
14 -11.5325 2.00000
15 -11.1485 2.00000
16 -10.7846 2.00000
17 -10.1315 2.00000
18 -9.9724 2.00000
19 -9.8766 2.00000
20 -9.7926 2.00000
21 -8.7934 2.00000
22 -8.3636 2.00000
23 -8.1810 2.00000
24 -7.9177 2.00000
25 -7.6172 2.00000
26 -7.5431 2.00000
27 -7.2981 2.00000
28 -7.0510 2.00000
29 -6.8582 2.00000
30 -6.7016 2.00000
31 -6.5718 2.00000
32 -6.4474 2.00000
33 -6.0519 2.00000
34 -5.9804 2.00000
35 -2.9083 1.03387
36 -0.1423 -0.00000
37 0.2154 -0.00000
38 1.0266 -0.00000
39 1.0942 -0.00000
40 1.1883 -0.00000
41 1.4270 -0.00000
42 1.7103 -0.00000
43 1.8203 -0.00000
44 2.0219 -0.00000
45 2.1655 -0.00000
46 2.3922 -0.00000
47 2.5314 0.00000
48 2.6237 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1190 2.00000
2 -24.7581 2.00000
3 -24.2155 2.00000
4 -24.0346 2.00000
5 -24.0106 2.00000
6 -23.7039 2.00000
7 -23.4875 2.00000
8 -16.1068 2.00000
9 -15.9668 2.00000
10 -13.5028 2.00000
11 -12.9130 2.00000
12 -12.1359 2.00000
13 -11.5961 2.00000
14 -11.5327 2.00000
15 -11.1487 2.00000
16 -10.7832 2.00000
17 -10.1327 2.00000
18 -9.9776 2.00000
19 -9.8728 2.00000
20 -9.7907 2.00000
21 -8.7946 2.00000
22 -8.3609 2.00000
23 -8.1796 2.00000
24 -7.9174 2.00000
25 -7.6176 2.00000
26 -7.5478 2.00000
27 -7.2961 2.00000
28 -7.0518 2.00000
29 -6.8545 2.00000
30 -6.6999 2.00000
31 -6.5763 2.00000
32 -6.4460 2.00000
33 -6.0430 2.00000
34 -5.9933 2.00000
35 -2.9004 0.96683
36 -0.1047 -0.00000
37 0.3711 -0.00000
38 0.6066 -0.00000
39 0.9169 -0.00000
40 1.3526 -0.00000
41 1.4373 -0.00000
42 1.7824 -0.00000
43 1.9207 -0.00000
44 1.9890 -0.00000
45 2.1420 -0.00000
46 2.3230 -0.00000
47 2.4053 -0.00000
48 2.6818 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1191 2.00000
2 -24.7581 2.00000
3 -24.2155 2.00000
4 -24.0346 2.00000
5 -24.0107 2.00000
6 -23.7040 2.00000
7 -23.4875 2.00000
8 -16.1067 2.00000
9 -15.9669 2.00000
10 -13.5030 2.00000
11 -12.9128 2.00000
12 -12.1360 2.00000
13 -11.5959 2.00000
14 -11.5328 2.00000
15 -11.1486 2.00000
16 -10.7842 2.00000
17 -10.1316 2.00000
18 -9.9724 2.00000
19 -9.8767 2.00000
20 -9.7923 2.00000
21 -8.7948 2.00000
22 -8.3605 2.00000
23 -8.1792 2.00000
24 -7.9177 2.00000
25 -7.6181 2.00000
26 -7.5464 2.00000
27 -7.2957 2.00000
28 -7.0522 2.00000
29 -6.8580 2.00000
30 -6.7006 2.00000
31 -6.5725 2.00000
32 -6.4485 2.00000
33 -6.0484 2.00000
34 -5.9846 2.00000
35 -2.9098 1.04676
36 0.0160 -0.00000
37 0.3446 -0.00000
38 0.6332 -0.00000
39 0.7134 -0.00000
40 1.3382 -0.00000
41 1.5031 -0.00000
42 1.7357 -0.00000
43 1.9354 -0.00000
44 2.1420 -0.00000
45 2.1850 -0.00000
46 2.2400 -0.00000
47 2.4063 -0.00000
48 2.6170 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1191 2.00000
2 -24.7581 2.00000
3 -24.2156 2.00000
4 -24.0347 2.00000
5 -24.0105 2.00000
6 -23.7040 2.00000
7 -23.4875 2.00000
8 -16.1068 2.00000
9 -15.9669 2.00000
10 -13.5032 2.00000
11 -12.9125 2.00000
12 -12.1359 2.00000
13 -11.5960 2.00000
14 -11.5330 2.00000
15 -11.1484 2.00000
16 -10.7834 2.00000
17 -10.1326 2.00000
18 -9.9778 2.00000
19 -9.8730 2.00000
20 -9.7904 2.00000
21 -8.7930 2.00000
22 -8.3640 2.00000
23 -8.1814 2.00000
24 -7.9171 2.00000
25 -7.6170 2.00000
26 -7.5446 2.00000
27 -7.2984 2.00000
28 -7.0508 2.00000
29 -6.8541 2.00000
30 -6.7013 2.00000
31 -6.5759 2.00000
32 -6.4447 2.00000
33 -6.0463 2.00000
34 -5.9890 2.00000
35 -2.8980 0.94625
36 -0.1168 -0.00000
37 0.3567 -0.00000
38 0.7042 -0.00000
39 0.8781 -0.00000
40 1.2122 -0.00000
41 1.4975 -0.00000
42 1.8285 -0.00000
43 1.8687 -0.00000
44 2.0233 -0.00000
45 2.1303 -0.00000
46 2.2790 -0.00000
47 2.3221 -0.00000
48 2.7005 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1187 2.00000
2 -24.7577 2.00000
3 -24.2152 2.00000
4 -24.0343 2.00000
5 -24.0102 2.00000
6 -23.7035 2.00000
7 -23.4871 2.00000
8 -16.1067 2.00000
9 -15.9666 2.00000
10 -13.5026 2.00000
11 -12.9126 2.00000
12 -12.1354 2.00000
13 -11.5955 2.00000
14 -11.5326 2.00000
15 -11.1483 2.00000
16 -10.7825 2.00000
17 -10.1325 2.00000
18 -9.9772 2.00000
19 -9.8727 2.00000
20 -9.7897 2.00000
21 -8.7941 2.00000
22 -8.3601 2.00000
23 -8.1790 2.00000
24 -7.9167 2.00000
25 -7.6172 2.00000
26 -7.5472 2.00000
27 -7.2953 2.00000
28 -7.0513 2.00000
29 -6.8537 2.00000
30 -6.6995 2.00000
31 -6.5758 2.00000
32 -6.4452 2.00000
33 -6.0423 2.00000
34 -5.9921 2.00000
35 -2.8992 0.95718
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38 0.7066 -0.00000
39 0.8047 -0.00000
40 1.0289 -0.00000
41 1.0889 -0.00000
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45 2.4162 -0.00000
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47 2.7632 0.00000
48 2.8877 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
13.683 -16.766 -0.037 0.002 0.057 0.047 -0.003 -0.072
-16.766 20.573 0.048 -0.003 -0.073 -0.060 0.004 0.092
-0.037 0.048 -10.332 -0.049 -0.043 12.772 0.065 0.058
0.002 -0.003 -0.049 -10.257 -0.031 0.065 12.672 0.041
0.057 -0.073 -0.043 -0.031 -10.296 0.058 0.041 12.725
0.047 -0.060 12.772 0.065 0.058 -15.710 -0.088 -0.078
-0.003 0.004 0.065 12.672 0.041 -0.088 -15.575 -0.055
-0.072 0.092 0.058 0.041 12.725 -0.078 -0.055 -15.647
total augmentation occupancy for first ion, spin component: 1
3.001 0.567 0.127 -0.008 -0.198 0.052 -0.003 -0.081
0.567 0.141 0.121 -0.007 -0.186 0.024 -0.001 -0.038
0.127 0.121 2.413 0.085 0.080 0.380 0.066 0.059
-0.008 -0.007 0.085 2.272 0.066 0.066 0.277 0.044
-0.198 -0.186 0.080 0.066 2.338 0.059 0.044 0.330
0.052 0.024 0.380 0.066 0.059 0.067 0.018 0.016
-0.003 -0.001 0.066 0.277 0.044 0.018 0.038 0.012
-0.081 -0.038 0.059 0.044 0.330 0.016 0.012 0.052
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 131010
Edisp (eV): -0.45420
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 17.03032 17.03032 17.03032
Ewald 956.18188 955.90301 -111.42812 518.48116 320.51565 451.08971
Hartree 1949.67173 1985.18587 1074.46054 401.86014 247.69995 381.08058
E(xc) -301.80858 -302.08410 -302.55948 0.15025 0.23930 0.02563
Local -3719.28300 -3775.76128 -1808.51800 -909.38992 -561.32635 -836.89810
n-local -144.75835 -145.96463 -147.75223 1.53448 1.10233 1.66769
augment 36.68552 38.19442 39.00795 -0.68246 -0.48620 0.17643
Kinetic 1200.97606 1222.20994 1234.47729 -11.70767 -7.77016 3.23311
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -0.20436 -0.16042 -0.05343 -0.08282 -0.02530 -0.10953
-------------------------------------------------------------------------------------
Total -5.50879 -5.44687 -5.33516 0.16317 -0.05079 0.26551
in kB -8.82605 -8.72685 -8.54788 0.26143 -0.08138 0.42539
external pressure = -8.70 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.195E+03 0.154E+03 -.264E+02 0.219E+03 -.169E+03 0.273E+02 -.235E+02 0.154E+02 -.873E+00 -.183E-01 0.167E-01 0.719E-02
0.133E+03 -.277E+03 0.394E+02 -.141E+03 0.311E+03 -.230E+02 0.756E+01 -.341E+02 -.164E+02 -.192E-01 -.220E-02 -.130E-01
-.198E+02 -.307E+02 -.313E+03 0.533E+02 0.324E+02 0.334E+03 -.336E+02 -.170E+01 -.208E+02 -.176E-01 -.331E-02 0.133E-01
-.213E+03 0.315E+02 0.683E+02 0.230E+03 -.531E+02 -.850E+02 -.174E+02 0.215E+02 0.166E+02 0.185E-02 0.258E-01 0.219E-02
0.223E+03 0.736E+02 -.191E+03 -.241E+03 -.408E+02 0.196E+03 0.183E+02 -.328E+02 -.555E+01 0.744E-03 -.389E-02 -.205E-02
-.476E+01 -.837E+02 0.199E+03 0.276E+02 0.106E+03 -.206E+03 -.228E+02 -.222E+02 0.708E+01 -.775E-02 0.872E-02 -.396E-02
-.234E+02 0.276E+03 0.892E+02 -.274E+01 -.303E+03 -.792E+02 0.262E+02 0.265E+02 -.993E+01 0.423E-02 0.147E-02 -.593E-02
0.454E+01 0.864E+02 0.998E+01 -.539E+01 -.868E+02 -.103E+02 0.906E+00 0.418E+00 0.340E+00 -.982E-02 0.273E-02 -.359E-02
-.307E+02 -.223E+02 -.398E+02 0.283E+02 0.242E+02 0.399E+02 0.240E+01 -.180E+01 -.454E-01 -.140E-01 0.641E-02 -.158E-03
-.121E+03 -.174E+03 -.456E+02 0.123E+03 0.181E+03 0.478E+02 -.264E+01 -.673E+01 -.224E+01 0.994E-02 0.102E-01 0.737E-03
0.177E+03 -.598E+01 0.145E+03 -.184E+03 0.561E+01 -.148E+03 0.664E+01 0.323E+00 0.281E+01 0.418E-02 0.488E-03 0.176E-02
0.106E+02 -.686E+02 0.230E+02 -.137E+02 0.727E+02 -.255E+02 0.315E+01 -.400E+01 0.253E+01 0.104E-02 -.444E-03 0.343E-03
-.703E+02 -.273E+02 0.129E+02 0.758E+02 0.278E+02 -.146E+02 -.547E+01 -.513E+00 0.172E+01 -.880E-03 0.500E-03 0.715E-03
-.197E+02 -.316E+02 -.715E+02 0.194E+02 0.321E+02 0.772E+02 0.298E+00 -.503E+00 -.568E+01 0.104E-02 0.690E-03 -.130E-02
0.275E+02 0.506E+02 0.584E+02 -.278E+02 -.551E+02 -.616E+02 0.327E+00 0.456E+01 0.324E+01 0.487E-03 0.870E-03 -.546E-05
0.721E+02 -.166E+01 -.165E+02 -.762E+02 0.156E+01 0.203E+02 0.420E+01 0.590E-01 -.384E+01 0.127E-02 0.429E-03 -.545E-03
0.287E+02 -.517E+02 0.557E+02 -.294E+02 0.563E+02 -.591E+02 0.683E+00 -.459E+01 0.333E+01 0.580E-03 -.338E-03 0.288E-03
0.433E+02 -.149E+02 0.811E+02 -.466E+02 0.119E+02 -.877E+02 0.323E+01 0.306E+01 0.664E+01 0.688E-03 0.180E-02 0.358E-02
-.379E+02 0.221E+02 0.565E+01 0.378E+02 -.221E+02 -.564E+01 0.241E-01 0.196E-01 0.712E-02 0.315E-02 0.514E-03 -.490E-03
0.395E+02 0.943E+02 -.601E+02 -.411E+02 -.102E+03 0.636E+02 0.164E+01 0.741E+01 -.355E+01 -.679E-04 -.360E-03 0.690E-03
-.851E+02 0.382E+02 0.639E+02 0.921E+02 -.394E+02 -.683E+02 -.696E+01 0.111E+01 0.443E+01 0.110E-02 -.512E-03 -.192E-02
0.901E+02 -.842E+01 -.650E+02 -.978E+02 0.852E+01 0.678E+02 0.777E+01 -.936E-01 -.271E+01 -.421E-03 -.334E-03 0.316E-03
-----------------------------------------------------------------------------------------------
0.291E+02 0.286E+02 0.229E+02 0.156E-12 -.586E-13 -.284E-13 -.290E+02 -.287E+02 -.229E+02 -.578E-01 0.659E-01 -.190E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.64430 4.39235 5.13134 -0.096863 0.045921 0.059050
4.69345 6.90808 4.98199 0.000481 0.008117 -0.056454
5.57327 6.02631 7.34613 -0.103361 -0.027540 0.004023
7.34263 6.39892 5.43469 0.034337 -0.053755 -0.049405
3.09273 3.50017 5.61299 0.036679 0.009414 -0.026820
3.77760 4.72826 3.37152 0.035543 0.026364 0.018075
4.67279 2.16745 3.95536 -0.027971 0.041466 -0.006444
4.30561 3.66370 4.51993 0.038427 0.037873 -0.028780
5.78380 5.92371 5.71956 0.019395 0.023941 0.020309
7.78752 7.70714 5.84890 0.000740 -0.157063 -0.063493
2.49109 4.63402 2.74040 -0.055592 -0.044365 -0.024887
7.17248 8.47678 5.36035 -0.046707 0.073222 0.009464
8.82879 7.80562 5.52046 0.095527 0.003827 -0.005149
7.72704 7.80377 6.94241 -0.008229 0.034257 0.043832
2.43487 3.73179 2.10840 -0.019044 -0.012258 0.037835
1.68176 4.61943 3.48919 0.018489 -0.047612 0.015868
2.37008 5.51861 2.10249 0.006153 0.056394 -0.050221
4.31334 6.51179 4.16764 -0.017043 -0.022168 0.065585
8.77101 5.28181 5.16970 -0.069662 0.039079 0.014936
2.92552 2.63284 6.01051 0.048814 -0.038569 -0.004581
5.48956 2.06751 3.44117 0.009280 -0.005556 0.019785
4.64518 6.03436 7.63889 0.100606 0.009012 0.007471
-----------------------------------------------------------------------------------
total drift: -0.005811 -0.012248 0.003117
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.5990879995 eV
energy without entropy= -122.5427881911 energy(sigma->0) = -122.58032140
d Force = 0.3133674E-02[ 0.231E-02, 0.396E-02] d Energy = 0.3170731E-02-0.371E-04
d Force =-0.1438544E+01[-0.143E+01,-0.145E+01] d Ewald =-0.1438568E+01 0.241E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003171 1 .order -0.003134 -0.003962 -0.002306
(g-gl).g = 0.137E-01 g.g = 0.143E-01 gl.gl = 0.123E-01
g(Force) = 0.143E-01 g(Stress)= 0.000E+00 ortho = 0.693E-04
gamma = 1.11855
trial = 0.27581
opt step = 0.65982 (harmonic = 0.65982) maximal distance =0.01518937
next E = -122.600656 (d E = -0.00474)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2175756E-03 (-0.1494440E+00)
number of electron 69.0000042 magnetization
augmentation part 4.6348261 magnetization
free energy = -0.122144669479E+03 energy without entropy= -0.122088366952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------