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 2025.12.12 07:34:37
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 = H* near H-Si of BP
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)
ISPIN = 2
MAGMOM = -0.002 -0.001 0.002 3*0 -0.001 19*0 0.106
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 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 = 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 = 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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: H* near H-Si of BP
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 0.459 0.598 0.452- 9 1.11 10 1.11 8 1.89 7 1.89
2 0.252 0.771 0.599- 14 1.10 13 1.10 12 1.10 7 1.89
3 0.174 0.633 0.336- 16 1.10 17 1.10 15 1.10 7 1.89
4 0.211 0.468 0.594- 20 1.10 19 1.10 18 1.10 7 1.89
5 0.426 0.349 0.264- 23 1.10 21 1.10 22 1.10 8 1.89
6 0.551 0.316 0.545- 26 1.10 25 1.10 24 1.10 8 1.89
7 0.275 0.616 0.495- 3 1.89 4 1.89 2 1.89 1 1.89
8 0.529 0.432 0.398- 11 1.50 6 1.89 5 1.89 1 1.89
9 0.481 0.672 0.373- 1 1.11
10 0.518 0.631 0.540- 1 1.11
11 0.666 0.457 0.340- 8 1.50
12 0.305 0.763 0.695- 2 1.10
13 0.145 0.789 0.621- 2 1.10
14 0.290 0.860 0.547- 2 1.10
15 0.067 0.641 0.359- 3 1.10
16 0.188 0.547 0.269- 3 1.10
17 0.203 0.723 0.281- 3 1.10
18 0.106 0.484 0.623- 4 1.10
19 0.269 0.453 0.686- 4 1.10
20 0.216 0.374 0.536- 4 1.10
21 0.325 0.323 0.300- 5 1.10
22 0.475 0.256 0.230- 5 1.10
23 0.414 0.414 0.175- 5 1.10
24 0.616 0.361 0.621- 6 1.10
25 0.597 0.221 0.513- 6 1.10
26 0.454 0.292 0.593- 6 1.10
27 0.763 0.483 0.295-
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.458608750 0.598391020 0.452303980
0.251546050 0.771390410 0.598893600
0.174125430 0.632625100 0.336068490
0.211178930 0.467938180 0.593773910
0.426012100 0.348918470 0.263636200
0.550510570 0.316241860 0.544885310
0.274737200 0.615606250 0.494779230
0.529277230 0.432178290 0.397713050
0.480690290 0.672496160 0.373322990
0.517613730 0.630514450 0.540101150
0.666052100 0.456724510 0.340216940
0.304624220 0.763473180 0.695056400
0.145076930 0.788867590 0.620936120
0.290115800 0.860466480 0.546912150
0.066603560 0.640507020 0.358597360
0.187750860 0.546583180 0.268872090
0.203000100 0.723231390 0.280511930
0.106040690 0.483663960 0.622563400
0.268863130 0.453306730 0.686445420
0.215671610 0.374100060 0.536384320
0.325289580 0.322728280 0.299586320
0.474628170 0.255895950 0.230306160
0.414240080 0.413723360 0.175456700
0.615650420 0.361209140 0.621437720
0.596890570 0.221494660 0.513389690
0.454382310 0.292223440 0.592695070
0.762884070 0.483029500 0.295143460
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
----------------------------------------------------------------------------------------
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= 40
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1203 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 = 6 2 19
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 = unknown system
POSCAR = H* near H-Si of BP
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 = 2 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
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 = 12.01 28.09 1.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 51.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.04 249.94
Fermi-wavevector in a.u.,A,eV,Ry = 0.607107 1.147265 5.014812 0.368578
Thomas-Fermi vector in A = 1.661446
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
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 14
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)
0.45860875 0.59839102 0.45230398
0.25154605 0.77139041 0.59889360
0.17412543 0.63262510 0.33606849
0.21117893 0.46793818 0.59377391
0.42601210 0.34891847 0.26363620
0.55051057 0.31624186 0.54488531
0.27473720 0.61560625 0.49477923
0.52927723 0.43217829 0.39771305
0.48069029 0.67249616 0.37332299
0.51761373 0.63051445 0.54010115
0.66605210 0.45672451 0.34021694
0.30462422 0.76347318 0.69505640
0.14507693 0.78886759 0.62093612
0.29011580 0.86046648 0.54691215
0.06660356 0.64050702 0.35859736
0.18775086 0.54658318 0.26887209
0.20300010 0.72323139 0.28051193
0.10604069 0.48366396 0.62256340
0.26886313 0.45330673 0.68644542
0.21567161 0.37410006 0.53638432
0.32528958 0.32272828 0.29958632
0.47462817 0.25589595 0.23030616
0.41424008 0.41372336 0.17545670
0.61565042 0.36120914 0.62143772
0.59689057 0.22149466 0.51338969
0.45438231 0.29222344 0.59269507
0.76288407 0.48302950 0.29514346
position of ions in cartesian coordinates (Angst):
4.58608750 5.98391020 4.52303980
2.51546050 7.71390410 5.98893600
1.74125430 6.32625100 3.36068490
2.11178930 4.67938180 5.93773910
4.26012100 3.48918470 2.63636200
5.50510570 3.16241860 5.44885310
2.74737200 6.15606250 4.94779230
5.29277230 4.32178290 3.97713050
4.80690290 6.72496160 3.73322990
5.17613730 6.30514450 5.40101150
6.66052100 4.56724510 3.40216940
3.04624220 7.63473180 6.95056400
1.45076930 7.88867590 6.20936120
2.90115800 8.60466480 5.46912150
0.66603560 6.40507020 3.58597360
1.87750860 5.46583180 2.68872090
2.03000100 7.23231390 2.80511930
1.06040690 4.83663960 6.22563400
2.68863130 4.53306730 6.86445420
2.15671610 3.74100060 5.36384320
3.25289580 3.22728280 2.99586320
4.74628170 2.55895950 2.30306160
4.14240080 4.13723360 1.75456700
6.15650420 3.61209140 6.21437720
5.96890570 2.21494660 5.13389690
4.54382310 2.92223440 5.92695070
7.62884070 4.83029500 2.95143460
--------------------------------------------------------------------------------------------------------
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 120647. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1997. kBytes
fftplans : 9085. kBytes
grid : 32440. kBytes
one-center: 165. kBytes
wavefun : 46960. 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 51.0000000 magnetization 0.1040000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1127
Maximum index for augmentation-charges 1035 (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 : 1416
total energy-change (2. order) : 0.2561911E+03 (-0.1430513E+04)
number of electron 51.0000000 magnetization 0.1040000
augmentation part 51.0000000 magnetization 0.1040000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -1957.92120105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.34299305
PAW double counting = 867.92316687 -836.32170564
entropy T*S EENTRO = -0.00680168
eigenvalues EBANDS = -323.49793062
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 256.19108710 eV
energy without entropy = 256.19788878 energy(sigma->0) = 256.19335433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3398013E+03 (-0.3315168E+03)
number of electron 51.0000000 magnetization 0.1040000
augmentation part 51.0000000 magnetization 0.1040000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -1957.92120105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.34299305
PAW double counting = 867.92316687 -836.32170564
entropy T*S EENTRO = -0.02161594
eigenvalues EBANDS = -663.28445008
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.61024662 eV
energy without entropy = -83.58863068 energy(sigma->0) = -83.60304131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.6464599E+02 (-0.6436185E+02)
number of electron 51.0000000 magnetization 0.1040000
augmentation part 51.0000000 magnetization 0.1040000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -1957.92120105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.34299305
PAW double counting = 867.92316687 -836.32170564
entropy T*S EENTRO = -0.01326810
eigenvalues EBANDS = -727.93878679
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.25623550 eV
energy without entropy = -148.24296739 energy(sigma->0) = -148.25181280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3448791E+01 (-0.3439836E+01)
number of electron 51.0000000 magnetization 0.1040000
augmentation part 51.0000000 magnetization 0.1040000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -1957.92120105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.34299305
PAW double counting = 867.92316687 -836.32170564
entropy T*S EENTRO = -0.01219776
eigenvalues EBANDS = -731.38864829
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.70502665 eV
energy without entropy = -151.69282889 energy(sigma->0) = -151.70096073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1071919E+00 (-0.1071285E+00)
number of electron 50.9999977 magnetization 0.4326872
augmentation part 0.8262254 magnetization -0.4046914
Broyden mixing:
rms(total) = 0.21638E+01 rms(broyden)= 0.21634E+01
rms(prec ) = 0.30079E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -1957.92120105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.34299305
PAW double counting = 867.92316687 -836.32170564
entropy T*S EENTRO = -0.01218566
eigenvalues EBANDS = -731.49585225
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.81221851 eV
energy without entropy = -151.80003285 energy(sigma->0) = -151.80815662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1562944E+02 (-0.3960923E+01)
number of electron 50.9999975 magnetization 0.7743210
augmentation part 0.6004409 magnetization -0.2285775
Broyden mixing:
rms(total) = 0.10237E+01 rms(broyden)= 0.10235E+01
rms(prec ) = 0.12951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2063.03566125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.01320402
PAW double counting = 1883.55511661 -1852.92087547
entropy T*S EENTRO = 0.00582409
eigenvalues EBANDS = -616.47295217
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.18277800 eV
energy without entropy = -136.18860209 energy(sigma->0) = -136.18471936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1913499E+01 (-0.6602935E+00)
number of electron 50.9999974 magnetization 0.9851942
augmentation part 0.5320263 magnetization -0.0177411
Broyden mixing:
rms(total) = 0.54168E+00 rms(broyden)= 0.54156E+00
rms(prec ) = 0.66549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
1.5137 1.5137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2120.87538897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.92193074
PAW double counting = 3062.22565394 -3031.88911267
entropy T*S EENTRO = 0.00584711
eigenvalues EBANDS = -560.33077497
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26927864 eV
energy without entropy = -134.27512575 energy(sigma->0) = -134.27122768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.6622129E+00 (-0.1150348E+00)
number of electron 50.9999975 magnetization 1.0143688
augmentation part 0.5439381 magnetization 0.0100945
Broyden mixing:
rms(total) = 0.14570E+00 rms(broyden)= 0.14569E+00
rms(prec ) = 0.21163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
2.2032 1.3300 0.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2151.19332492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.18194006
PAW double counting = 3883.72519338 -3853.37259518
entropy T*S EENTRO = 0.00588398
eigenvalues EBANDS = -531.62672928
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.60706578 eV
energy without entropy = -133.61294976 energy(sigma->0) = -133.60902711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1062789E-01 (-0.1152778E-01)
number of electron 50.9999975 magnetization 1.0115224
augmentation part 0.5424909 magnetization 0.0073979
Broyden mixing:
rms(total) = 0.67349E-01 rms(broyden)= 0.67345E-01
rms(prec ) = 0.12767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
2.3055 1.2266 0.9290 0.6523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2161.82473492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.80035167
PAW double counting = 4025.35229649 -3995.00447909
entropy T*S EENTRO = 0.00589207
eigenvalues EBANDS = -521.59833028
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.59643789 eV
energy without entropy = -133.60232996 energy(sigma->0) = -133.59840191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1705966E-01 (-0.2897488E-02)
number of electron 50.9999975 magnetization 0.9900057
augmentation part 0.5381165 magnetization -0.0141427
Broyden mixing:
rms(total) = 0.43493E-01 rms(broyden)= 0.43491E-01
rms(prec ) = 0.96850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
1.9596 1.9596 1.0819 1.0819 0.6275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2166.36368966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.97468947
PAW double counting = 4029.77696334 -3999.41946132
entropy T*S EENTRO = 0.00589509
eigenvalues EBANDS = -517.26046065
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.61349755 eV
energy without entropy = -133.61939264 energy(sigma->0) = -133.61546258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.2447273E-01 (-0.4968327E-02)
number of electron 50.9999975 magnetization 0.9933796
augmentation part 0.5354377 magnetization -0.0107125
Broyden mixing:
rms(total) = 0.22514E-01 rms(broyden)= 0.22512E-01
rms(prec ) = 0.45081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.7063 2.7063 1.0788 1.0788 0.8035 0.6289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2175.87917168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.21911107
PAW double counting = 3951.04002535 -3920.62128968
entropy T*S EENTRO = 0.00589843
eigenvalues EBANDS = -508.07510993
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.63797027 eV
energy without entropy = -133.64386870 energy(sigma->0) = -133.63993642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.7312094E-02 (-0.7402773E-03)
number of electron 50.9999975 magnetization 1.0002956
augmentation part 0.5347503 magnetization -0.0037310
Broyden mixing:
rms(total) = 0.17571E-01 rms(broyden)= 0.17570E-01
rms(prec ) = 0.32988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
2.9001 2.6194 1.1322 1.0599 1.0599 0.6388 0.6879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2178.77209277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.31641238
PAW double counting = 3951.09357963 -3920.67085789
entropy T*S EENTRO = 0.00589884
eigenvalues EBANDS = -505.29078873
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.64528237 eV
energy without entropy = -133.65118121 energy(sigma->0) = -133.64724865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.8380261E-02 (-0.4743208E-03)
number of electron 50.9999975 magnetization 1.0016063
augmentation part 0.5356952 magnetization -0.0024310
Broyden mixing:
rms(total) = 0.96267E-02 rms(broyden)= 0.96254E-02
rms(prec ) = 0.18872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
3.4240 2.5000 1.5449 1.1925 1.1925 0.7868 0.6238 0.6938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2180.65435577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.33998850
PAW double counting = 3945.54803479 -3915.13306771
entropy T*S EENTRO = 0.00589926
eigenvalues EBANDS = -503.43272787
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.65366263 eV
energy without entropy = -133.65956189 energy(sigma->0) = -133.65562905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3748503E-02 (-0.1285532E-03)
number of electron 50.9999975 magnetization 1.0017358
augmentation part 0.5358917 magnetization -0.0022975
Broyden mixing:
rms(total) = 0.71559E-02 rms(broyden)= 0.71553E-02
rms(prec ) = 0.13105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
4.1322 2.3569 2.2125 1.0924 1.0924 0.9665 0.9303 0.6273 0.6575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2181.41306161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.33349013
PAW double counting = 3940.68461828 -3910.27301646
entropy T*S EENTRO = 0.00589880
eigenvalues EBANDS = -502.66790645
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.65741113 eV
energy without entropy = -133.66330994 energy(sigma->0) = -133.65937740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3776659E-02 (-0.6200229E-04)
number of electron 50.9999975 magnetization 1.0011542
augmentation part 0.5357970 magnetization -0.0028982
Broyden mixing:
rms(total) = 0.45975E-02 rms(broyden)= 0.45973E-02
rms(prec ) = 0.81350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6685
4.9910 2.5005 2.5005 1.2226 1.2226 1.2278 0.9340 0.8229 0.6315 0.6315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2181.79319245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.32828976
PAW double counting = 3944.17336323 -3913.76328485
entropy T*S EENTRO = 0.00589895
eigenvalues EBANDS = -502.28482860
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.66118779 eV
energy without entropy = -133.66708674 energy(sigma->0) = -133.66315411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3366742E-02 (-0.4150503E-04)
number of electron 50.9999975 magnetization 1.0001947
augmentation part 0.5356741 magnetization -0.0038609
Broyden mixing:
rms(total) = 0.26626E-02 rms(broyden)= 0.26623E-02
rms(prec ) = 0.48647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
5.7155 2.7204 2.5305 1.3067 1.3067 1.2279 0.9741 0.9741 0.7482 0.6416
0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2181.92880298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.31940329
PAW double counting = 3947.12111114 -3916.71110334
entropy T*S EENTRO = 0.00589929
eigenvalues EBANDS = -502.14362811
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.66455453 eV
energy without entropy = -133.67045382 energy(sigma->0) = -133.66652096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.2095875E-02 (-0.2211036E-04)
number of electron 50.9999975 magnetization 0.9996622
augmentation part 0.5355534 magnetization -0.0043824
Broyden mixing:
rms(total) = 0.13303E-02 rms(broyden)= 0.13302E-02
rms(prec ) = 0.26849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
6.2557 3.1087 2.3524 1.9663 1.2379 1.2379 1.1326 1.1326 0.8526 0.7213
0.6325 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2181.91367358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.31321776
PAW double counting = 3948.32397312 -3917.91289471
entropy T*S EENTRO = 0.00589978
eigenvalues EBANDS = -502.15573896
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.66665041 eV
energy without entropy = -133.67255019 energy(sigma->0) = -133.66861700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1275291E-02 (-0.1849376E-04)
number of electron 50.9999975 magnetization 0.9997778
augmentation part 0.5354602 magnetization -0.0042618
Broyden mixing:
rms(total) = 0.10485E-02 rms(broyden)= 0.10484E-02
rms(prec ) = 0.15606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7995
6.6381 3.5692 2.3736 2.3736 1.2389 1.2389 1.1572 1.0335 1.0335 0.7970
0.6931 0.6276 0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2181.93069944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.31223048
PAW double counting = 3949.58358965 -3919.17151244
entropy T*S EENTRO = 0.00590022
eigenvalues EBANDS = -502.14000035
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.66792570 eV
energy without entropy = -133.67382592 energy(sigma->0) = -133.66989244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.3036267E-03 (-0.2423126E-05)
number of electron 50.9999975 magnetization 0.9999118
augmentation part 0.5354628 magnetization -0.0041279
Broyden mixing:
rms(total) = 0.67679E-03 rms(broyden)= 0.67678E-03
rms(prec ) = 0.98837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8314
6.9848 3.9506 2.4466 2.4466 1.4402 1.4402 1.1375 1.1375 1.0636 0.8738
0.7962 0.6692 0.6191 0.6331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2181.93823645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.31261090
PAW double counting = 3949.25184152 -3918.83972976
entropy T*S EENTRO = 0.00590035
eigenvalues EBANDS = -502.13318205
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.66822933 eV
energy without entropy = -133.67412967 energy(sigma->0) = -133.67019611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2493269E-03 (-0.3403151E-05)
number of electron 50.9999975 magnetization 0.9999544
augmentation part 0.5354972 magnetization -0.0040827
Broyden mixing:
rms(total) = 0.36808E-03 rms(broyden)= 0.36804E-03
rms(prec ) = 0.55299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8658
7.4003 4.4116 2.5584 2.5584 1.8987 1.1995 1.1995 1.1635 1.1635 0.9042
0.9042 0.7223 0.6198 0.6271 0.6565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2181.92729275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.31223459
PAW double counting = 3948.25022165 -3917.83815231
entropy T*S EENTRO = 0.00590049
eigenvalues EBANDS = -502.14395650
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.66847865 eV
energy without entropy = -133.67437914 energy(sigma->0) = -133.67044548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.5742706E-04 (-0.4738427E-06)
number of electron 50.9999975 magnetization 0.9999786
augmentation part 0.5354970 magnetization -0.0040565
Broyden mixing:
rms(total) = 0.19030E-03 rms(broyden)= 0.19029E-03
rms(prec ) = 0.31594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
7.5530 4.6658 2.7262 2.5723 1.8890 1.2546 1.2546 1.2148 1.2148 0.9917
0.9917 0.8158 0.7214 0.6163 0.6409 0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2181.92885125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.31243975
PAW double counting = 3948.00362884 -3917.59157294
entropy T*S EENTRO = 0.00590057
eigenvalues EBANDS = -502.14264722
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.66853608 eV
energy without entropy = -133.67443665 energy(sigma->0) = -133.67050294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3498114E-04 (-0.4762468E-06)
number of electron 50.9999975 magnetization 1.0000152
augmentation part 0.5354934 magnetization -0.0040199
Broyden mixing:
rms(total) = 0.11845E-03 rms(broyden)= 0.11842E-03
rms(prec ) = 0.19314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8745
7.7214 4.8866 2.9663 2.5152 2.1289 1.2740 1.2740 1.3816 1.2328 1.2328
0.9464 0.9464 0.7788 0.7026 0.6140 0.6354 0.6299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2181.92832497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.31240619
PAW double counting = 3947.94408698 -3917.53205574
entropy T*S EENTRO = 0.00590064
eigenvalues EBANDS = -502.14315034
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.66857106 eV
energy without entropy = -133.67447170 energy(sigma->0) = -133.67053794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1759936E-04 (-0.2007915E-06)
number of electron 50.9999975 magnetization 1.0000137
augmentation part 0.5354952 magnetization -0.0040214
Broyden mixing:
rms(total) = 0.10229E-03 rms(broyden)= 0.10228E-03
rms(prec ) = 0.14383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
7.7711 5.0432 3.1240 2.5220 2.3579 1.6253 1.2125 1.2125 1.2242 1.2242
1.0113 1.0113 0.8539 0.7810 0.6862 0.6409 0.6147 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2181.92757932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.31234551
PAW double counting = 3947.92512534 -3917.51314751
entropy T*S EENTRO = 0.00590067
eigenvalues EBANDS = -502.14379952
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.66858866 eV
energy without entropy = -133.67448933 energy(sigma->0) = -133.67055555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2717310E-05 (-0.4687097E-07)
number of electron 50.9999975 magnetization 1.0000137
augmentation part 0.5354952 magnetization -0.0040214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.50327992
Ewald energy TEWEN = 1067.18042994
-Hartree energ DENC = -2181.92807830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.31233242
PAW double counting = 3947.97983214 -3917.56786840
entropy T*S EENTRO = 0.00590067
eigenvalues EBANDS = -502.14327607
atomic energy EATOM = 1325.98885632
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.66859138 eV
energy without entropy = -133.67449205 energy(sigma->0) = -133.67055827
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -56.8522 2 -56.7985 3 -56.7482 4 -56.8501 5 -57.0503
6 -57.0032 7 -91.6481 8 -91.8320 9 -40.8231 10 -40.8264
11 -40.1433 12 -40.5755 13 -40.5663 14 -40.5723 15 -40.4791
16 -40.5217 17 -40.5377 18 -40.6041 19 -40.6261 20 -40.6444
21 -40.8079 22 -40.7639 23 -40.7653 24 -40.7305 25 -40.7296
26 -40.7464 27 -38.6609
E-fermi : -2.8883 XC(G=0): -2.8384 alpha+bet : -1.6057
spin component 1
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 -16.7996 1.00000
2 -16.3072 1.00000
3 -15.7044 1.00000
4 -15.5389 1.00000
5 -15.4470 1.00000
6 -15.3786 1.00000
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19 -8.0148 1.00000
20 -8.0123 1.00000
21 -6.6508 1.00000
22 -6.3445 1.00000
23 -6.1188 1.00000
24 -5.9653 1.00000
25 -5.7768 1.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -16.7998 1.00000
2 -16.3069 1.00000
3 -15.7045 1.00000
4 -15.5387 1.00000
5 -15.4470 1.00000
6 -15.3789 1.00000
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8 -10.0309 1.00000
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23 -6.1196 1.00000
24 -5.9682 1.00000
25 -5.7691 1.00000
26 -3.0452 0.98588
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37 2.1564 -0.00000
38 2.2368 -0.00000
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40 2.6030 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -16.7994 1.00000
2 -16.3075 1.00000
3 -15.7044 1.00000
4 -15.5389 1.00000
5 -15.4470 1.00000
6 -15.3788 1.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -16.7996 1.00000
2 -16.3072 1.00000
3 -15.7046 1.00000
4 -15.5388 1.00000
5 -15.4470 1.00000
6 -15.3786 1.00000
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21 -6.6507 1.00000
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23 -6.1185 1.00000
24 -5.9678 1.00000
25 -5.7764 1.00000
26 -3.0443 0.98469
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -16.7995 1.00000
2 -16.3072 1.00000
3 -15.7045 1.00000
4 -15.5386 1.00000
5 -15.4470 1.00000
6 -15.3790 1.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -16.7993 1.00000
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3 -15.7044 1.00000
4 -15.5388 1.00000
5 -15.4469 1.00000
6 -15.3786 1.00000
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21 -6.6478 1.00000
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24 -5.9643 1.00000
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39 2.6098 0.00000
40 2.7022 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -16.7710 1.00000
2 -16.2781 1.00000
3 -15.6856 1.00000
4 -15.5343 1.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -16.7709 1.00000
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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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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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17 -8.1854 1.00000
18 -8.0578 1.00000
19 -8.0137 1.00000
20 -7.7549 1.00000
21 -6.5806 1.00000
22 -6.2923 1.00000
23 -6.0576 1.00000
24 -5.9597 1.00000
25 -5.7430 1.00000
26 -1.1932 -0.00000
27 0.4613 -0.00000
28 0.4688 -0.00000
29 0.7673 -0.00000
30 0.8397 -0.00000
31 1.5319 -0.00000
32 1.5665 -0.00000
33 1.7940 -0.00000
34 1.8222 -0.00000
35 1.9476 -0.00000
36 2.0011 -0.00000
37 2.1822 -0.00000
38 2.3034 -0.00000
39 2.5417 0.00000
40 2.7012 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -16.7708 1.00000
2 -16.2784 1.00000
3 -15.6858 1.00000
4 -15.5345 1.00000
5 -15.4442 1.00000
6 -15.3649 1.00000
7 -10.8947 1.00000
8 -10.0034 1.00000
9 -9.3014 1.00000
10 -9.1522 1.00000
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12 -8.8507 1.00000
13 -8.6807 1.00000
14 -8.6334 1.00000
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16 -8.2581 1.00000
17 -8.1858 1.00000
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19 -8.0125 1.00000
20 -7.7646 1.00000
21 -6.5808 1.00000
22 -6.2903 1.00000
23 -6.0526 1.00000
24 -5.9568 1.00000
25 -5.7364 1.00000
26 -1.2352 -0.00000
27 0.3896 -0.00000
28 0.5144 -0.00000
29 0.6626 -0.00000
30 1.1434 -0.00000
31 1.4175 -0.00000
32 1.5564 -0.00000
33 1.6778 -0.00000
34 1.7357 -0.00000
35 1.9059 -0.00000
36 2.0495 -0.00000
37 2.1421 -0.00000
38 2.3199 -0.00000
39 2.4798 0.00000
40 2.6380 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -16.7705 1.00000
2 -16.2786 1.00000
3 -15.6857 1.00000
4 -15.5345 1.00000
5 -15.4441 1.00000
6 -15.3645 1.00000
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10 -9.1508 1.00000
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14 -8.6353 1.00000
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20 -7.7659 1.00000
21 -6.5791 1.00000
22 -6.2907 1.00000
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24 -5.9558 1.00000
25 -5.7429 1.00000
26 -1.2292 -0.00000
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28 0.7166 -0.00000
29 0.8658 -0.00000
30 0.9457 -0.00000
31 0.9825 -0.00000
32 1.0075 -0.00000
33 1.3609 -0.00000
34 1.6524 -0.00000
35 2.0451 -0.00000
36 2.1894 -0.00000
37 2.4944 0.00000
38 2.5527 0.00000
39 2.6357 0.00000
40 2.7696 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.135 13.476 0.003 -0.000 0.003 -0.009 -0.000 -0.010
13.476 17.917 0.004 -0.000 0.004 -0.012 -0.000 -0.013
0.003 0.004 -4.274 0.001 -0.000 8.365 -0.003 0.001
-0.000 -0.000 0.001 -4.279 -0.002 -0.003 8.374 0.003
0.003 0.004 -0.000 -0.002 -4.273 0.001 0.003 8.363
-0.009 -0.012 8.365 -0.003 0.001 -18.505 0.005 -0.002
-0.000 -0.000 -0.003 8.374 0.003 0.005 -18.521 -0.005
-0.010 -0.013 0.001 0.003 8.363 -0.002 -0.005 -18.501
pseudopotential strength for first ion, spin component: 2
10.132 13.473 0.003 0.000 0.003 -0.009 -0.000 -0.009
13.473 17.913 0.004 0.000 0.004 -0.012 -0.001 -0.011
0.003 0.004 -4.273 0.002 -0.001 8.365 -0.003 0.003
0.000 0.000 0.002 -4.278 -0.002 -0.003 8.374 0.004
0.003 0.004 -0.001 -0.002 -4.272 0.003 0.004 8.362
-0.009 -0.012 8.365 -0.003 0.003 -18.505 0.006 -0.005
-0.000 -0.001 -0.003 8.374 0.004 0.006 -18.522 -0.007
-0.009 -0.011 0.003 0.004 8.362 -0.005 -0.007 -18.500
total augmentation occupancy for first ion, spin component: 1
7.037 -2.949 0.218 0.018 0.172 0.033 0.003 0.027
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0.218 -0.164 1.565 -0.006 0.005 0.124 -0.004 0.003
0.018 -0.011 -0.006 1.569 0.005 -0.004 0.135 0.005
0.172 -0.139 0.005 0.005 1.568 0.003 0.005 0.122
0.033 -0.018 0.124 -0.004 0.003 0.010 -0.001 0.000
0.003 -0.001 -0.004 0.135 0.005 -0.001 0.012 0.001
0.027 -0.015 0.003 0.005 0.122 0.000 0.001 0.010
total augmentation occupancy for first ion, spin component: 2
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0.000 0.001 -0.003 -0.003 0.006 -0.000 -0.000 0.000
0.002 -0.003 0.005 0.003 -0.007 0.000 -0.000 -0.000
0.002 -0.003 0.003 0.002 -0.004 0.000 0.000 0.000
-0.004 0.006 -0.007 -0.004 0.007 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.001 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.50328 9.50328 9.50328
Ewald 442.01807 465.65498 159.50522 -220.36657 81.21930 -36.06121
Hartree 809.97348 824.31481 547.64226 -181.80908 67.29123 -29.92826
E(xc) -173.77899 -174.04084 -174.03607 -0.01665 -0.00509 -0.13231
Local -1687.91720 -1736.07827 -1151.69760 402.67116 -149.37540 61.58129
n-local -1.56223 -0.47180 -0.41492 -0.04935 0.07038 0.46591
augment -10.98600 -11.03715 -11.05125 -0.01356 0.00339 -0.02205
Kinetic 613.15746 620.29029 619.07973 0.01953 0.56906 3.06546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.4078721 -1.8646990 -1.4693528 0.4354804 -0.2271411 -1.0311792
in kB 0.6534835 -2.9875785 -2.3541638 0.6977168 -0.3639202 -1.6521320
external PRESSURE = -1.5627529 kB Pullay stress = 0.0000000 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
-----------------------------------------------------------------------------------------------
-.648E+02 -.546E+02 0.417E+01 0.618E+02 0.516E+02 -.425E+01 0.312E+01 0.292E+01 0.307E-01 0.135E-03 0.831E-04 -.690E-04
0.224E+02 -.840E+02 -.597E+02 -.220E+02 0.812E+02 0.578E+02 -.389E+00 0.284E+01 0.193E+01 0.127E-03 0.161E-03 0.681E-04
0.685E+02 -.326E+02 0.773E+02 -.669E+02 0.322E+02 -.746E+02 -.159E+01 0.439E+00 -.269E+01 0.361E-04 0.556E-04 -.153E-03
0.620E+02 0.535E+02 -.684E+02 -.609E+02 -.508E+02 0.666E+02 -.116E+01 -.265E+01 0.182E+01 0.850E-04 -.402E-04 0.148E-04
0.109E+01 0.575E+02 0.843E+02 0.395E+00 -.562E+02 -.823E+02 -.140E+01 -.132E+01 -.210E+01 0.111E-03 -.585E-04 -.132E-03
-.533E+02 0.651E+02 -.555E+02 0.528E+02 -.633E+02 0.533E+02 0.591E+00 -.176E+01 0.215E+01 0.261E-05 -.154E-03 0.120E-03
0.234E+02 -.289E+02 -.131E+02 -.245E+02 0.294E+02 0.133E+02 0.992E+00 -.464E+00 -.142E+00 0.191E-03 0.759E-04 -.693E-04
-.823E+02 0.117E+02 0.354E+02 0.826E+02 -.122E+02 -.354E+02 -.218E+01 0.929E-01 0.741E+00 0.159E-03 0.138E-03 -.937E-04
-.264E+02 -.507E+02 0.443E+02 0.275E+02 0.542E+02 -.480E+02 -.108E+01 -.352E+01 0.372E+01 0.312E-04 0.358E-05 0.646E-05
-.453E+02 -.289E+02 -.472E+02 0.480E+02 0.305E+02 0.514E+02 -.279E+01 -.156E+01 -.413E+01 0.164E-04 0.114E-04 -.468E-04
-.322E+02 -.189E+01 0.154E+02 0.350E+02 0.235E+01 -.165E+02 -.141E+01 -.159E+00 0.539E+00 0.311E-04 0.314E-04 -.190E-04
-.231E+02 -.127E+02 -.613E+02 0.256E+02 0.123E+02 0.660E+02 -.256E+01 0.347E+00 -.468E+01 0.382E-04 0.433E-04 0.410E-04
0.590E+02 -.248E+02 -.230E+02 -.642E+02 0.257E+02 0.241E+02 0.517E+01 -.882E+00 -.109E+01 -.144E-06 0.214E-04 0.208E-04
-.149E+02 -.589E+02 0.152E+02 0.167E+02 0.632E+02 -.177E+02 -.187E+01 -.435E+01 0.250E+01 0.545E-04 0.469E-04 0.475E-05
0.655E+02 -.101E+02 0.351E+01 -.707E+02 0.105E+02 -.248E+01 0.526E+01 -.375E+00 -.104E+01 -.688E-04 0.674E-05 -.210E-04
0.115E+02 0.349E+02 0.503E+02 -.109E+02 -.391E+02 -.536E+02 -.628E+00 0.419E+01 0.331E+01 0.885E-05 -.395E-05 -.525E-04
-.175E+01 -.530E+02 0.442E+02 0.312E+01 0.574E+02 -.470E+02 -.136E+01 -.439E+01 0.272E+01 0.292E-04 0.367E-04 -.537E-04
0.632E+02 0.342E+01 -.277E+02 -.683E+02 -.268E+01 0.291E+02 0.512E+01 -.724E+00 -.142E+01 -.528E-04 0.142E-04 0.898E-05
-.159E+02 0.165E+02 -.628E+02 0.186E+02 -.173E+02 0.673E+02 -.277E+01 0.733E+00 -.451E+01 0.610E-04 -.218E-04 0.574E-04
0.161E+02 0.587E+02 0.141E+02 -.159E+02 -.633E+02 -.169E+02 -.178E+00 0.458E+01 0.276E+01 0.258E-04 -.616E-04 -.202E-04
0.519E+02 0.307E+02 0.228E+01 -.568E+02 -.320E+02 -.545E+00 0.491E+01 0.130E+01 -.170E+01 -.108E-06 -.258E-04 -.430E-05
-.235E+02 0.559E+02 0.321E+02 0.258E+02 -.605E+02 -.337E+02 -.234E+01 0.454E+01 0.166E+01 0.421E-04 -.565E-04 -.349E-04
0.409E+01 -.209E+02 0.611E+02 -.468E+01 0.241E+02 -.655E+02 0.591E+00 -.314E+01 0.433E+01 0.284E-04 0.247E-04 -.577E-04
-.429E+02 -.101E+02 -.503E+02 0.461E+02 0.123E+02 0.540E+02 -.318E+01 -.215E+01 -.375E+01 0.338E-04 0.149E-04 0.673E-04
-.325E+02 0.581E+02 0.564E+01 0.348E+02 -.627E+02 -.713E+01 -.227E+01 0.464E+01 0.149E+01 0.896E-05 -.102E-03 -.810E-05
0.342E+02 0.301E+02 -.373E+02 -.390E+02 -.312E+02 0.397E+02 0.469E+01 0.120E+01 -.237E+01 -.457E-04 -.702E-04 0.614E-04
-.246E+02 -.405E+01 0.165E+02 0.257E+02 0.433E+01 -.170E+02 -.878E+00 -.241E+00 0.414E+00 -.325E-04 0.208E-04 0.117E-04
-----------------------------------------------------------------------------------------------
-.401E+00 -.114E+00 -.495E+00 0.107E-13 -.417E-13 0.711E-14 0.398E+00 0.123E+00 0.479E+00 0.105E-02 0.195E-03 -.353E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58609 5.98391 4.52304 0.158003 -0.019219 -0.048806
2.51546 7.71390 5.98894 0.021281 0.002354 0.009461
1.74125 6.32625 3.36068 0.024285 0.007769 0.018045
2.11179 4.67938 5.93774 0.014419 -0.009578 0.020400
4.26012 3.48918 2.63636 0.077201 -0.004099 -0.099053
5.50511 3.16242 5.44885 0.117596 -0.025283 0.009895
2.74737 6.15606 4.94779 -0.092657 0.003624 -0.025480
5.29277 4.32178 3.97713 -1.875416 -0.326077 0.826028
4.80690 6.72496 3.73323 -0.015432 0.023467 -0.006559
5.17614 6.30514 5.40101 -0.007530 -0.000517 0.009971
6.66052 4.56725 3.40217 1.363302 0.295888 -0.601550
3.04624 7.63473 6.95056 0.001291 0.000787 0.002741
1.45077 7.88868 6.20936 -0.003045 0.001733 -0.000520
2.90116 8.60466 5.46912 -0.006486 0.001492 -0.003598
0.66604 6.40507 3.58597 0.000846 -0.016381 -0.007183
1.87751 5.46583 2.68872 -0.012122 -0.006431 0.005011
2.03000 7.23231 2.80512 0.007806 -0.000674 -0.003586
1.06041 4.83664 6.22563 -0.000053 0.009965 -0.007387
2.68863 4.53307 6.86445 -0.002760 0.001047 -0.001515
2.15672 3.74100 5.36384 -0.000399 0.005639 -0.003480
3.25290 3.22728 2.99586 0.006645 0.011023 0.031145
4.74628 2.55896 2.30306 -0.007236 0.002575 -0.007435
4.14240 4.13723 1.75457 -0.000503 -0.001421 -0.001671
6.15650 3.61209 6.21438 -0.003331 -0.008454 -0.000273
5.96891 2.21495 5.13390 0.005072 -0.003923 0.004985
4.54382 2.92223 5.92695 -0.027770 0.011835 -0.018700
7.62884 4.83030 2.95143 0.256993 0.042860 -0.100887
-----------------------------------------------------------------------------------
total drift: -0.001452 0.009512 -0.015866
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -133.6685913783 eV
energy without entropy= -133.6744920495 energy(sigma->0) = -133.67055827
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.9371933E-01 (-0.5059058E+00)
number of electron 50.9999976 magnetization 1.0000031
augmentation part 0.5362829 magnetization -0.0049416
free energy = -0.133762307991E+03 energy without entropy= -0.133768243720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2388512E-02 (-0.2915238E-01)
number of electron 50.9999976 magnetization 1.0000014
augmentation part 0.5375554 magnetization -0.0069452
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
0.9200
free energy = -0.133764696503E+03 energy without entropy= -0.133770632987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.9859320E-02 (-0.2972408E-02)
number of electron 50.9999976 magnetization 0.9999999
augmentation part 0.5365734 magnetization -0.0076271
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
0.7615 1.5689
free energy = -0.133774555823E+03 energy without entropy= -0.133780492535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1341154E-01 (-0.1140543E-02)
number of electron 50.9999976 magnetization 0.9999998
augmentation part 0.5356574 magnetization -0.0082630
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
2.0919 0.9609 0.6692
free energy = -0.133787967364E+03 energy without entropy= -0.133793905402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.3300478E-02 (-0.1037272E-03)
number of electron 50.9999976 magnetization 0.9999997
augmentation part 0.5359628 magnetization -0.0081059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
2.1838 1.1084 0.9707 0.6649
free energy = -0.133791267842E+03 energy without entropy= -0.133797205765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.9436863E-03 (-0.5532120E-04)
number of electron 50.9999976 magnetization 0.9999997
augmentation part 0.5363338 magnetization -0.0079877
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
2.5564 1.6415 1.0262 0.7127 0.6551
free energy = -0.133792211529E+03 energy without entropy= -0.133798149018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.4227859E-03 (-0.6700675E-05)
number of electron 50.9999976 magnetization 0.9999997
augmentation part 0.5363833 magnetization -0.0079951
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
2.6259 1.6326 1.1285 0.8181 0.6983 0.6240
free energy = -0.133792634315E+03 energy without entropy= -0.133798572006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.2874346E-03 (-0.3527289E-05)
number of electron 50.9999976 magnetization 0.9999997
augmentation part 0.5363437 magnetization -0.0080016
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
2.6734 2.0279 1.2111 1.2111 0.8417 0.6638 0.6235
free energy = -0.133792921749E+03 energy without entropy= -0.133798859723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.3133950E-03 (-0.4974815E-05)
number of electron 50.9999976 magnetization 0.9999997
augmentation part 0.5363142 magnetization -0.0080077
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
2.9849 2.3003 1.2942 1.2942 0.9558 0.7594 0.6679 0.6230
free energy = -0.133793235144E+03 energy without entropy= -0.133799173391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1918175E-03 (-0.2437745E-05)
number of electron 50.9999976 magnetization 0.9999997
augmentation part 0.5363180 magnetization -0.0080248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
3.2203 2.3594 1.4523 1.4523 1.0021 1.0021 0.7488 0.6573 0.6217
free energy = -0.133793426962E+03 energy without entropy= -0.133799365329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2151218E-03 (-0.2391943E-05)
number of electron 50.9999976 magnetization 0.9999997
augmentation part 0.5363377 magnetization -0.0080293
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
4.0904 2.5515 1.6466 1.6466 1.2003 1.0047 0.8387 0.7101 0.6533 0.6210
free energy = -0.133793642083E+03 energy without entropy= -0.133799580554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.5920344E-04 (-0.4546376E-06)
number of electron 50.9999976 magnetization 0.9999997
augmentation part 0.5363440 magnetization -0.0080287
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
4.7592 2.6070 1.6805 1.6805 1.2558 1.2558 0.9581 0.7636 0.6785 0.6414
0.6205
free energy = -0.133793701287E+03 energy without entropy= -0.133799639817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.5281210E-04 (-0.4135097E-06)
number of electron 50.9999976 magnetization 0.9999997
augmentation part 0.5363411 magnetization -0.0080270
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6269
5.6179 2.6848 1.9780 1.9780 1.3574 1.3574 0.9401 0.9140 0.7631 0.6207
0.6529 0.6585
free energy = -0.133793754099E+03 energy without entropy= -0.133799692690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3491642E-04 (-0.3049023E-06)
number of electron 50.9999976 magnetization 0.9999997
augmentation part 0.5363397 magnetization -0.0080263
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
6.2047 2.8976 2.4215 1.7027 1.3658 1.3658 1.1926 0.8812 0.8812 0.7435
0.6691 0.6258 0.6258
free energy = -0.133793789015E+03 energy without entropy= -0.133799727634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.8410857E-05 (-0.6326988E-07)
number of electron 50.9999976 magnetization 0.9999997
augmentation part 0.5363397 magnetization -0.0080263
free energy = -0.133793797426E+03 energy without entropy= -0.133799736050E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -56.9113 2 -56.8252 3 -56.7881 4 -56.9117 5 -57.1125
6 -57.0716 7 -91.6950 8 -91.8095 9 -40.8942 10 -40.9075
11 -39.3523 12 -40.6094 13 -40.5787 14 -40.6036 15 -40.5017
16 -40.5582 17 -40.5791 18 -40.6554 19 -40.6967 20 -40.7161
21 -40.8319 22 -40.8640 23 -40.8673 24 -40.8389 25 -40.8357
26 -40.7783 27 -38.4699
E-fermi : -2.3632 XC(G=0): -2.8363 alpha+bet : -1.6057
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
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k-point 4 : 0.0000 0.0000 0.5000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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spin component 2
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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.139 13.481 0.002 0.000 0.003 -0.007 -0.000 -0.009
13.481 17.925 0.003 0.000 0.004 -0.010 -0.000 -0.012
0.002 0.003 -4.278 0.001 -0.001 8.371 -0.002 0.001
0.000 0.000 0.001 -4.281 -0.002 -0.002 8.378 0.003
0.003 0.004 -0.001 -0.002 -4.275 0.001 0.003 8.368
-0.007 -0.010 8.371 -0.002 0.001 -18.516 0.005 -0.003
-0.000 -0.000 -0.002 8.378 0.003 0.005 -18.529 -0.006
-0.009 -0.012 0.001 0.003 8.368 -0.003 -0.006 -18.509
pseudopotential strength for first ion, spin component: 2
10.137 13.478 0.002 0.000 0.002 -0.008 -0.001 -0.008
13.478 17.921 0.003 0.000 0.003 -0.010 -0.001 -0.010
0.002 0.003 -4.277 0.002 -0.002 8.371 -0.003 0.003
0.000 0.000 0.002 -4.281 -0.002 -0.003 8.378 0.004
0.002 0.003 -0.002 -0.002 -4.274 0.003 0.004 8.366
-0.008 -0.010 8.371 -0.003 0.003 -18.517 0.006 -0.006
-0.001 -0.001 -0.003 8.378 0.004 0.006 -18.530 -0.008
-0.008 -0.010 0.003 0.004 8.366 -0.006 -0.008 -18.507
total augmentation occupancy for first ion, spin component: 1
7.110 -2.990 0.184 0.014 0.175 0.028 0.002 0.026
-2.990 1.285 -0.141 -0.011 -0.132 -0.015 -0.001 -0.015
0.184 -0.141 1.584 -0.003 -0.003 0.128 -0.004 0.003
0.014 -0.011 -0.003 1.580 0.006 -0.004 0.136 0.005
0.175 -0.132 -0.003 0.006 1.565 0.003 0.005 0.121
0.028 -0.015 0.128 -0.004 0.003 0.011 -0.001 0.000
0.002 -0.001 -0.004 0.136 0.005 -0.001 0.012 0.001
0.026 -0.015 0.003 0.005 0.121 0.000 0.001 0.010
total augmentation occupancy for first ion, spin component: 2
-0.001 -0.000 0.004 0.003 -0.006 0.000 0.000 -0.001
-0.000 0.001 -0.004 -0.003 0.008 -0.000 -0.000 0.001
0.004 -0.004 0.003 0.003 -0.008 -0.000 -0.000 0.000
0.003 -0.003 0.003 0.002 -0.005 -0.000 -0.000 0.000
-0.006 0.008 -0.008 -0.005 0.009 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000
-0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.50328 9.50328 9.50328
Ewald 426.89639 478.11827 166.51580 -226.84367 82.99960 -27.07153
Hartree 807.41274 827.73837 549.45130 -183.42684 67.57053 -28.46488
E(xc) -173.65782 -174.03958 -174.01517 0.00045 -0.01351 -0.18368
Local -1671.27233 -1751.26493 -1160.11247 410.40794 -151.30579 51.74710
n-local -3.30131 0.61409 0.21627 -0.52724 0.26790 1.64750
augment -10.91926 -11.11632 -11.10794 0.00952 -0.00790 -0.08253
Kinetic 614.14233 619.57757 618.62464 0.30487 0.47139 2.43039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1959888 -0.8692528 -0.9242948 -0.0749646 -0.0177614 0.0223729
in kB -1.9161862 -1.3926971 -1.4808841 -0.1201066 -0.0284570 0.0358453
external PRESSURE = -1.5965891 kB Pullay stress = 0.0000000 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
-----------------------------------------------------------------------------------------------
-.665E+02 -.571E+02 0.474E+01 0.637E+02 0.547E+02 -.479E+01 0.235E+01 0.264E+01 0.276E+00 0.165E-03 -.262E-03 -.157E-03
0.223E+02 -.841E+02 -.598E+02 -.219E+02 0.813E+02 0.578E+02 -.443E+00 0.283E+01 0.191E+01 0.785E-04 0.224E-04 0.810E-05
0.686E+02 -.329E+02 0.776E+02 -.671E+02 0.325E+02 -.749E+02 -.156E+01 0.394E+00 -.267E+01 0.951E-04 -.204E-03 0.111E-03
0.625E+02 0.533E+02 -.689E+02 -.613E+02 -.507E+02 0.671E+02 -.113E+01 -.264E+01 0.172E+01 0.107E-03 -.824E-04 -.252E-03
-.803E+00 0.577E+02 0.869E+02 0.227E+01 -.566E+02 -.853E+02 -.200E+01 -.134E+01 -.159E+01 0.105E-03 0.148E-03 0.218E-03
-.563E+02 0.658E+02 -.558E+02 0.561E+02 -.643E+02 0.539E+02 -.188E+00 -.173E+01 0.225E+01 -.723E-04 0.180E-03 -.285E-03
0.233E+02 -.294E+02 -.132E+02 -.245E+02 0.300E+02 0.134E+02 0.118E+01 -.531E+00 -.787E-01 0.175E-03 -.961E-04 -.141E-03
-.803E+02 0.143E+02 0.344E+02 0.812E+02 -.145E+02 -.345E+02 -.227E+00 0.196E+00 -.145E+00 -.123E-03 0.199E-04 0.605E-04
-.264E+02 -.508E+02 0.444E+02 0.275E+02 0.544E+02 -.482E+02 -.105E+01 -.358E+01 0.373E+01 -.168E-06 -.107E-03 0.428E-04
-.453E+02 -.291E+02 -.474E+02 0.481E+02 0.307E+02 0.516E+02 -.278E+01 -.159E+01 -.418E+01 -.245E-04 -.639E-04 -.101E-03
-.274E+02 -.994E+00 0.135E+02 0.282E+02 0.112E+01 -.138E+02 -.172E+00 0.996E-01 0.605E-02 0.431E-04 0.249E-04 0.559E-05
-.231E+02 -.127E+02 -.614E+02 0.256E+02 0.123E+02 0.661E+02 -.256E+01 0.348E+00 -.469E+01 0.162E-04 0.426E-04 0.252E-04
0.590E+02 -.248E+02 -.230E+02 -.641E+02 0.257E+02 0.241E+02 0.515E+01 -.877E+00 -.108E+01 0.173E-04 0.231E-04 0.961E-05
-.149E+02 -.589E+02 0.153E+02 0.167E+02 0.632E+02 -.178E+02 -.186E+01 -.435E+01 0.250E+01 0.164E-04 0.289E-04 0.278E-04
0.655E+02 -.101E+02 0.359E+01 -.707E+02 0.105E+02 -.257E+01 0.526E+01 -.367E+00 -.103E+01 -.752E-05 -.641E-04 0.302E-04
0.116E+02 0.348E+02 0.503E+02 -.110E+02 -.390E+02 -.536E+02 -.610E+00 0.418E+01 0.331E+01 0.336E-04 -.284E-04 0.444E-04
-.172E+01 -.531E+02 0.443E+02 0.309E+01 0.575E+02 -.471E+02 -.135E+01 -.439E+01 0.273E+01 0.450E-04 -.438E-04 0.205E-04
0.633E+02 0.337E+01 -.277E+02 -.684E+02 -.264E+01 0.290E+02 0.512E+01 -.729E+00 -.141E+01 -.185E-04 -.608E-05 -.661E-04
-.158E+02 0.165E+02 -.629E+02 0.186E+02 -.172E+02 0.675E+02 -.278E+01 0.734E+00 -.454E+01 0.530E-04 -.340E-04 -.229E-04
0.163E+02 0.588E+02 0.141E+02 -.162E+02 -.633E+02 -.168E+02 -.165E+00 0.457E+01 0.276E+01 0.380E-04 -.433E-04 -.549E-04
0.517E+02 0.307E+02 0.243E+01 -.566E+02 -.321E+02 -.889E+00 0.482E+01 0.126E+01 -.172E+01 0.576E-04 0.313E-04 0.256E-04
-.238E+02 0.561E+02 0.321E+02 0.262E+02 -.607E+02 -.338E+02 -.235E+01 0.460E+01 0.167E+01 -.385E-04 0.766E-04 0.440E-04
0.400E+01 -.211E+02 0.613E+02 -.459E+01 0.244E+02 -.657E+02 0.616E+00 -.317E+01 0.438E+01 0.169E-04 -.956E-05 0.738E-04
-.431E+02 -.103E+02 -.504E+02 0.464E+02 0.125E+02 0.542E+02 -.320E+01 -.218E+01 -.381E+01 -.635E-04 -.491E-05 -.128E-03
-.327E+02 0.583E+02 0.581E+01 0.350E+02 -.630E+02 -.739E+01 -.228E+01 0.470E+01 0.151E+01 -.594E-04 0.110E-03 -.919E-05
0.340E+02 0.301E+02 -.373E+02 -.386E+02 -.314E+02 0.397E+02 0.463E+01 0.115E+01 -.230E+01 0.167E-04 0.166E-04 -.666E-04
-.251E+02 -.427E+01 0.168E+02 0.261E+02 0.453E+01 -.173E+02 -.130E+01 -.360E+00 0.612E+00 0.319E-04 0.705E-05 0.414E-04
-----------------------------------------------------------------------------------------------
-.111E+01 0.139E+00 -.137E+00 -.107E-13 0.107E-13 -.711E-14 0.111E+01 -.146E+00 0.129E+00 0.704E-03 -.318E-03 -.494E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59371 5.98298 4.52069 -0.468712 0.284442 0.225194
2.51649 7.71402 5.98939 -0.059728 -0.000297 -0.004367
1.74243 6.32663 3.36156 -0.036643 -0.017198 -0.042619
2.11248 4.67892 5.93872 -0.013039 0.005501 -0.027416
4.26385 3.48899 2.63158 -0.529146 -0.169797 0.051570
5.51078 3.16120 5.44933 -0.407642 -0.226295 0.351761
2.74290 6.15624 4.94656 0.050585 0.122820 0.058088
5.20230 4.30605 4.01698 0.648351 0.062733 -0.286814
4.80616 6.72609 3.73291 0.038627 -0.060788 -0.068184
5.17577 6.30512 5.40149 0.027373 -0.038744 0.023255
6.72629 4.58152 3.37315 0.666093 0.222559 -0.330563
3.04630 7.63477 6.95070 0.013438 -0.003227 0.016536
1.45062 7.88876 6.20934 0.023907 0.008260 0.002654
2.90085 8.60474 5.46895 -0.000163 0.003485 -0.007091
0.66608 6.40428 3.58563 0.019828 -0.015478 -0.012330
1.87692 5.46552 2.68896 -0.012504 0.009860 0.013577
2.03038 7.23228 2.80495 0.011710 -0.000998 0.001856
1.06040 4.83712 6.22528 0.014452 0.000610 -0.012138
2.68850 4.53312 6.86438 0.018070 -0.002121 0.030566
2.15670 3.74127 5.36368 -0.011599 -0.010214 0.001553
3.25322 3.22781 2.99737 0.003562 -0.057512 -0.175095
4.74593 2.55908 2.30270 0.074425 -0.038335 0.022461
4.14238 4.13717 1.75449 0.022188 0.083190 -0.021972
6.15634 3.61168 6.21436 0.038206 0.072168 0.013512
5.96915 2.21476 5.13414 0.025578 -0.028784 -0.075035
4.54248 2.92281 5.92605 0.121427 -0.098979 0.099131
7.64124 4.83236 2.94657 -0.278642 -0.106859 0.151911
-----------------------------------------------------------------------------------
total drift: 0.000589 -0.007291 -0.008699
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -133.7937974263 eV
energy without entropy= -133.7997360498 energy(sigma->0) = -133.79577697
d Force = 0.1489408E+00[-0.285E-01, 0.326E+00] d Energy = 0.1252060E+00 0.237E-01
d Force =-0.4316858E+01[-0.446E+01,-0.418E+01] d Ewald =-0.4352209E+01 0.354E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.125206 1 .order -0.148941 -0.326410 0.028529
(g-gl).g = 0.326E+00 g.g = 0.326E+00 gl.gl = 0.000E+00
g(Force) = 0.326E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.87606 (harmonic = 0.91962) maximal distance =0.05761789
next E = -133.795611 (d E = -0.12702)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1317949E-02 (-0.7371259E-02)
number of electron 50.9999979 magnetization 0.9999997
augmentation part 0.5363735 magnetization -0.0079077
free energy = -0.133795106964E+03 energy without entropy= -0.133801040942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.4067327E-03 (-0.3772826E-03)
number of electron 50.9999979 magnetization 0.9999997
augmentation part 0.5361603 magnetization -0.0076562
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8878
0.8878
free energy = -0.133795513697E+03 energy without entropy= -0.133801447158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.7118515E-04 (-0.3273278E-04)
number of electron 50.9999979 magnetization 0.9999996
augmentation part 0.5362570 magnetization -0.0075886
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
1.4040 0.7558
free energy = -0.133795442512E+03 energy without entropy= -0.133801375864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.4751764E-04 (-0.1066169E-04)
number of electron 50.9999979 magnetization 0.9999996
augmentation part 0.5363339 magnetization -0.0075074
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
1.9936 1.0036 0.6518
free energy = -0.133795490029E+03 energy without entropy= -0.133801423409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.5525200E-04 (-0.1721457E-05)
number of electron 50.9999979 magnetization 0.9999996
augmentation part 0.5363066 magnetization -0.0075176
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
2.1237 1.1578 0.7264 0.6524
free energy = -0.133795545281E+03 energy without entropy= -0.133801478805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1859601E-04 (-0.6537077E-06)
number of electron 50.9999979 magnetization 0.9999996
augmentation part 0.5362836 magnetization -0.0075279
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
2.5036 1.6515 0.9983 0.6791 0.6203
free energy = -0.133795563877E+03 energy without entropy= -0.133801497473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2253694E-05 (-0.1848102E-06)
number of electron 50.9999979 magnetization 0.9999996
augmentation part 0.5362836 magnetization -0.0075279
free energy = -0.133795566131E+03 energy without entropy= -0.133801499723E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -56.9042 2 -56.8232 3 -56.7835 4 -56.9049 5 -57.1049
6 -57.0633 7 -91.6903 8 -91.8136 9 -40.8865 10 -40.8986
11 -39.4262 12 -40.6066 13 -40.5785 14 -40.6012 15 -40.4991
16 -40.5542 17 -40.5746 18 -40.6498 19 -40.6890 20 -40.7082
21 -40.8293 22 -40.8525 23 -40.8555 24 -40.8264 25 -40.8235
26 -40.7750 27 -38.4910
E-fermi : -2.4252 XC(G=0): -2.8447 alpha+bet : -1.6057
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -16.8828 1.00000
2 -16.3786 1.00000
3 -15.7982 1.00000
4 -15.5939 1.00000
5 -15.4814 1.00000
6 -15.4429 1.00000
7 -10.9560 1.00000
8 -10.0721 1.00000
9 -9.4861 1.00000
10 -9.2325 1.00000
11 -9.0408 1.00000
12 -8.8987 1.00000
13 -8.7413 1.00000
14 -8.7010 1.00000
15 -8.5082 1.00000
16 -8.3320 1.00000
17 -8.2421 1.00000
18 -8.1551 1.00000
19 -8.0555 1.00000
20 -8.0035 1.00000
21 -6.8071 1.00000
22 -6.4791 1.00000
23 -6.1333 1.00000
24 -6.0277 1.00000
25 -5.8384 1.00000
26 -2.5802 0.98333
27 -0.2137 -0.00000
28 0.9099 -0.00000
29 1.0035 -0.00000
30 1.1159 -0.00000
31 1.1854 -0.00000
32 1.4126 -0.00000
33 1.6084 -0.00000
34 1.7872 -0.00000
35 1.9851 -0.00000
36 2.0874 -0.00000
37 2.1477 -0.00000
38 2.3268 -0.00000
39 2.3815 -0.00000
40 2.4039 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -16.8826 1.00000
2 -16.3790 1.00000
3 -15.7983 1.00000
4 -15.5941 1.00000
5 -15.4815 1.00000
6 -15.4432 1.00000
7 -10.9531 1.00000
8 -10.0735 1.00000
9 -9.4851 1.00000
10 -9.2328 1.00000
11 -9.0413 1.00000
12 -8.9075 1.00000
13 -8.7411 1.00000
14 -8.7019 1.00000
15 -8.5070 1.00000
16 -8.3338 1.00000
17 -8.2438 1.00000
18 -8.1273 1.00000
19 -8.0571 1.00000
20 -8.0338 1.00000
21 -6.8045 1.00000
22 -6.4787 1.00000
23 -6.1237 1.00000
24 -6.0237 1.00000
25 -5.8395 1.00000
26 -2.6139 1.01818
27 0.0042 -0.00000
28 0.4511 -0.00000
29 1.1604 -0.00000
30 1.1998 -0.00000
31 1.3127 -0.00000
32 1.3921 -0.00000
33 1.5290 -0.00000
34 1.5947 -0.00000
35 1.7668 -0.00000
36 2.1072 -0.00000
37 2.1775 -0.00000
38 2.2124 -0.00000
39 2.3055 -0.00000
40 2.6093 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -16.8826 1.00000
2 -16.3790 1.00000
3 -15.7984 1.00000
4 -15.5943 1.00000
5 -15.4817 1.00000
6 -15.4427 1.00000
7 -10.9564 1.00000
8 -10.0717 1.00000
9 -9.4857 1.00000
10 -9.2317 1.00000
11 -9.0392 1.00000
12 -8.8992 1.00000
13 -8.7423 1.00000
14 -8.7030 1.00000
15 -8.5088 1.00000
16 -8.3312 1.00000
17 -8.2433 1.00000
18 -8.1560 1.00000
19 -8.0572 1.00000
20 -8.0053 1.00000
21 -6.8062 1.00000
22 -6.4799 1.00000
23 -6.1330 1.00000
24 -6.0278 1.00000
25 -5.8457 1.00000
26 -2.5794 0.98216
27 0.1468 -0.00000
28 0.2143 -0.00000
29 1.0860 -0.00000
30 1.3702 -0.00000
31 1.4052 -0.00000
32 1.4849 -0.00000
33 1.5994 -0.00000
34 1.6790 -0.00000
35 1.7980 -0.00000
36 1.8540 -0.00000
37 2.0711 -0.00000
38 2.1815 -0.00000
39 2.3189 -0.00000
40 2.4117 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -16.8828 1.00000
2 -16.3787 1.00000
3 -15.7984 1.00000
4 -15.5941 1.00000
5 -15.4816 1.00000
6 -15.4430 1.00000
7 -10.9561 1.00000
8 -10.0719 1.00000
9 -9.4865 1.00000
10 -9.2331 1.00000
11 -9.0408 1.00000
12 -8.8981 1.00000
13 -8.7417 1.00000
14 -8.7011 1.00000
15 -8.5091 1.00000
16 -8.3325 1.00000
17 -8.2425 1.00000
18 -8.1563 1.00000
19 -8.0556 1.00000
20 -8.0042 1.00000
21 -6.8073 1.00000
22 -6.4810 1.00000
23 -6.1335 1.00000
24 -6.0304 1.00000
25 -5.8386 1.00000
26 -2.5807 0.98398
27 0.0621 -0.00000
28 0.3141 -0.00000
29 1.0598 -0.00000
30 1.3035 -0.00000
31 1.3880 -0.00000
32 1.4664 -0.00000
33 1.5424 -0.00000
34 1.5717 -0.00000
35 1.7597 -0.00000
36 1.8802 -0.00000
37 2.1956 -0.00000
38 2.2620 -0.00000
39 2.3357 -0.00000
40 2.4786 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -16.8825 1.00000
2 -16.3792 1.00000
3 -15.7984 1.00000
4 -15.5943 1.00000
5 -15.4816 1.00000
6 -15.4428 1.00000
7 -10.9532 1.00000
8 -10.0730 1.00000
9 -9.4843 1.00000
10 -9.2315 1.00000
11 -9.0394 1.00000
12 -8.9075 1.00000
13 -8.7415 1.00000
14 -8.7032 1.00000
15 -8.5070 1.00000
16 -8.3327 1.00000
17 -8.2448 1.00000
18 -8.1278 1.00000
19 -8.0594 1.00000
20 -8.0339 1.00000
21 -6.8032 1.00000
22 -6.4792 1.00000
23 -6.1231 1.00000
24 -6.0232 1.00000
25 -5.8465 1.00000
26 -2.6116 1.01651
27 0.3575 -0.00000
28 0.4484 -0.00000
29 0.7111 -0.00000
30 0.7785 -0.00000
31 1.3717 -0.00000
32 1.5853 -0.00000
33 1.7558 -0.00000
34 1.7887 -0.00000
35 1.8273 -0.00000
36 1.8712 -0.00000
37 2.0617 -0.00000
38 2.1848 -0.00000
39 2.2279 -0.00000
40 2.4796 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -16.8826 1.00000
2 -16.3790 1.00000
3 -15.7985 1.00000
4 -15.5942 1.00000
5 -15.4817 1.00000
6 -15.4427 1.00000
7 -10.9563 1.00000
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.50328 9.50328 9.50328
Ewald 428.67693 476.61912 165.68266 -226.06943 82.79458 -28.12634
Hartree 807.73534 827.30381 549.22659 -183.22572 67.53763 -28.64367
E(xc) -173.66599 -174.03592 -174.01364 -0.00096 -0.01274 -0.17866
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n-local -3.13690 0.48871 0.13934 -0.47943 0.24537 1.52256
augment -10.92449 -11.10694 -11.10087 0.00736 -0.00678 -0.07667
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -1.0698992 -0.9986068 -1.0045683 -0.0257149 -0.0404038 -0.0811010
in kB -1.7141682 -1.5999452 -1.6094966 -0.0411999 -0.0647341 -0.1299382
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 1000.00
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length of vectors
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-.237E+02 0.561E+02 0.321E+02 0.261E+02 -.607E+02 -.338E+02 -.235E+01 0.460E+01 0.167E+01 0.508E-03 0.380E-03 -.217E-04
0.401E+01 -.211E+02 0.613E+02 -.460E+01 0.243E+02 -.657E+02 0.613E+00 -.317E+01 0.437E+01 0.548E-03 -.270E-04 0.193E-03
-.431E+02 -.103E+02 -.504E+02 0.463E+02 0.125E+02 0.542E+02 -.320E+01 -.218E+01 -.380E+01 0.379E-03 0.894E-04 -.413E-03
-.327E+02 0.582E+02 0.579E+01 0.350E+02 -.629E+02 -.736E+01 -.228E+01 0.469E+01 0.150E+01 0.460E-03 0.414E-03 -.290E-03
0.341E+02 0.301E+02 -.373E+02 -.386E+02 -.313E+02 0.397E+02 0.463E+01 0.115E+01 -.230E+01 0.660E-03 0.143E-03 -.267E-03
-.250E+02 -.424E+01 0.168E+02 0.261E+02 0.450E+01 -.172E+02 -.124E+01 -.345E+00 0.586E+00 -.681E-04 -.471E-04 -.855E-04
-----------------------------------------------------------------------------------------------
-.116E+01 0.827E-01 -.123E+00 0.178E-13 0.639E-13 0.000E+00 0.115E+01 -.857E-01 0.121E+00 0.100E-01 0.263E-03 -.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59277 5.98310 4.52098 -0.396027 0.244643 0.193156
2.51636 7.71400 5.98934 -0.049381 -0.000013 -0.002367
1.74228 6.32658 3.36145 -0.029487 -0.013662 -0.034877
2.11240 4.67898 5.93860 -0.009841 0.003375 -0.020865
4.26338 3.48901 2.63218 -0.459887 -0.149864 0.034046
5.51008 3.16135 5.44927 -0.346565 -0.202153 0.311294
2.74346 6.15622 4.94672 0.031693 0.107145 0.046994
5.21351 4.30800 4.01204 0.420399 0.031311 -0.183618
4.80625 6.72595 3.73295 0.031948 -0.051025 -0.060365
5.17582 6.30512 5.40143 0.023166 -0.034193 0.021565
6.71814 4.57975 3.37675 0.685990 0.219859 -0.336178
3.04630 7.63477 6.95068 0.011733 -0.002770 0.014876
1.45064 7.88875 6.20934 0.020507 0.007258 0.002255
2.90088 8.60473 5.46897 -0.001128 0.003136 -0.006534
0.66607 6.40438 3.58567 0.017446 -0.015754 -0.011709
1.87700 5.46556 2.68893 -0.012681 0.007827 0.012690
2.03033 7.23229 2.80497 0.011062 -0.001059 0.001283
1.06040 4.83706 6.22532 0.012590 0.001610 -0.011475
2.68851 4.53311 6.86439 0.015289 -0.001824 0.026668
2.15670 3.74124 5.36370 -0.010375 -0.008145 0.001059
3.25318 3.22775 2.99718 0.004568 -0.048552 -0.148894
4.74598 2.55907 2.30275 0.064375 -0.033045 0.018914
4.14238 4.13717 1.75450 0.019531 0.072630 -0.019214
6.15636 3.61173 6.21437 0.032933 0.062107 0.011523
5.96912 2.21478 5.13411 0.022991 -0.025489 -0.065178
4.54265 2.92273 5.92616 0.102984 -0.084620 0.083673
7.63970 4.83211 2.94717 -0.213833 -0.088733 0.121278
-----------------------------------------------------------------------------------
total drift: 0.005296 -0.002756 -0.012095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -133.7955661311 eV
energy without entropy= -133.8014997231 energy(sigma->0) = -133.79754400
d Force = 0.1725790E-02[-0.842E-04, 0.354E-02] d Energy = 0.1768705E-02-0.429E-04
d Force = 0.5516963E+00[ 0.551E+00, 0.552E+00] d Ewald = 0.5517542E+00-0.580E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.4633592E-01 (-0.4982713E+00)
number of electron 50.9999977 magnetization 0.9999997
augmentation part 0.5359960 magnetization -0.0103181
free energy = -0.133841899793E+03 energy without entropy= -0.133847819543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1933464E-02 (-0.1044210E-01)
number of electron 50.9999977 magnetization 0.9999997
augmentation part 0.5379295 magnetization -0.0107520
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9665
0.9665
free energy = -0.133843833257E+03 energy without entropy= -0.133849754198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1659384E-03 (-0.1055552E-02)
number of electron 50.9999977 magnetization 0.9999998
augmentation part 0.5370423 magnetization -0.0109250
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
1.4369 0.7579
free energy = -0.133843667319E+03 energy without entropy= -0.133849589074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.2191275E-02 (-0.3797949E-03)
number of electron 50.9999977 magnetization 0.9999998
augmentation part 0.5366266 magnetization -0.0110522
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
2.0250 0.9395 0.6395
free energy = -0.133845858593E+03 energy without entropy= -0.133851781224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.7399474E-03 (-0.4209001E-04)
number of electron 50.9999977 magnetization 0.9999998
augmentation part 0.5366287 magnetization -0.0110173
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
2.0914 0.9170 0.9170 0.6230
free energy = -0.133846598541E+03 energy without entropy= -0.133852521226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.2621434E-03 (-0.1395216E-04)
number of electron 50.9999977 magnetization 0.9999998
augmentation part 0.5367420 magnetization -0.0109384
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
2.3568 1.2757 1.2757 0.7756 0.6167
free energy = -0.133846860684E+03 energy without entropy= -0.133852783399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.2178037E-04 (-0.2668050E-05)
number of electron 50.9999977 magnetization 0.9999998
augmentation part 0.5367744 magnetization -0.0109285
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.4072 1.3801 1.2217 0.8730 0.7787 0.6127
free energy = -0.133846882465E+03 energy without entropy= -0.133852805168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.2251778E-04 (-0.8788847E-06)
number of electron 50.9999977 magnetization 0.9999998
augmentation part 0.5367832 magnetization -0.0109163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
2.4305 1.5820 1.2609 1.2609 0.6096 0.7661 0.7661
free energy = -0.133846904982E+03 energy without entropy= -0.133852827659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.4234267E-04 (-0.6633920E-06)
number of electron 50.9999977 magnetization 0.9999998
augmentation part 0.5367744 magnetization -0.0109063
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
2.5944 2.0834 1.3889 1.3889 0.8582 0.8582 0.6142 0.6683
free energy = -0.133846947325E+03 energy without entropy= -0.133852870008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2234769E-04 (-0.3013338E-06)
number of electron 50.9999977 magnetization 0.9999998
augmentation part 0.5367640 magnetization -0.0109058
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
2.5832 1.9508 1.9508 1.0926 1.0926 1.0925 0.7691 0.6097 0.6542
free energy = -0.133846969673E+03 energy without entropy= -0.133852892374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2547920E-04 (-0.3463293E-06)
number of electron 50.9999977 magnetization 0.9999998
augmentation part 0.5367617 magnetization -0.0109046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
3.5227 2.5184 2.0877 1.3312 1.3312 0.9339 0.8560 0.7387 0.6095 0.6394
free energy = -0.133846995152E+03 energy without entropy= -0.133852917851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.8185223E-05 (-0.1189280E-06)
number of electron 50.9999977 magnetization 0.9999998
augmentation part 0.5367617 magnetization -0.0109046
free energy = -0.133847003337E+03 energy without entropy= -0.133852926035E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -56.8990 2 -56.8063 3 -56.7658 4 -56.8850 5 -57.0928
6 -57.0530 7 -91.6527 8 -91.8358 9 -40.8525 10 -40.8867
11 -39.5234 12 -40.5837 13 -40.5875 14 -40.5841 15 -40.5020
16 -40.5548 17 -40.5575 18 -40.6360 19 -40.6508 20 -40.6887
21 -40.9979 22 -40.7923 23 -40.7992 24 -40.7718 25 -40.7739
26 -40.9482 27 -38.6750
E-fermi : -2.3276 XC(G=0): -2.8473 alpha+bet : -1.6057
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -16.8629 1.00000
2 -16.3624 1.00000
3 -15.7978 1.00000
4 -15.5718 1.00000
5 -15.4726 1.00000
6 -15.4274 1.00000
7 -10.9231 1.00000
8 -10.0622 1.00000
9 -9.5017 1.00000
10 -9.2139 1.00000
11 -8.9940 1.00000
12 -8.9063 1.00000
13 -8.7603 1.00000
14 -8.6882 1.00000
15 -8.5700 1.00000
16 -8.3028 1.00000
17 -8.2841 1.00000
18 -8.2330 1.00000
19 -8.0497 1.00000
20 -8.0383 1.00000
21 -6.7729 1.00000
22 -6.4016 1.00000
23 -6.1562 1.00000
24 -5.9934 1.00000
25 -5.7971 1.00000
26 -2.4831 0.98411
27 -0.2138 -0.00000
28 0.9086 -0.00000
29 1.0009 -0.00000
30 1.1199 -0.00000
31 1.1846 -0.00000
32 1.3999 -0.00000
33 1.6153 -0.00000
34 1.7769 -0.00000
35 1.9878 -0.00000
36 2.0893 -0.00000
37 2.1453 -0.00000
38 2.3325 -0.00000
39 2.3749 -0.00000
40 2.4017 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -16.8628 1.00000
2 -16.3628 1.00000
3 -15.7979 1.00000
4 -15.5719 1.00000
5 -15.4727 1.00000
6 -15.4277 1.00000
7 -10.9197 1.00000
8 -10.0642 1.00000
9 -9.5008 1.00000
10 -9.2145 1.00000
11 -8.9946 1.00000
12 -8.9145 1.00000
13 -8.7614 1.00000
14 -8.6896 1.00000
15 -8.5686 1.00000
16 -8.3066 1.00000
17 -8.2696 1.00000
18 -8.2296 1.00000
19 -8.0687 1.00000
20 -8.0388 1.00000
21 -6.7697 1.00000
22 -6.4009 1.00000
23 -6.1473 1.00000
24 -5.9920 1.00000
25 -5.7980 1.00000
26 -2.5153 1.01754
27 0.0087 -0.00000
28 0.4387 -0.00000
29 1.1594 -0.00000
30 1.1921 -0.00000
31 1.3091 -0.00000
32 1.3922 -0.00000
33 1.5341 -0.00000
34 1.5973 -0.00000
35 1.7668 -0.00000
36 2.0962 -0.00000
37 2.1853 -0.00000
38 2.2135 -0.00000
39 2.3159 -0.00000
40 2.6115 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -16.8628 1.00000
2 -16.3629 1.00000
3 -15.7980 1.00000
4 -15.5722 1.00000
5 -15.4728 1.00000
6 -15.4273 1.00000
7 -10.9235 1.00000
8 -10.0617 1.00000
9 -9.5013 1.00000
10 -9.2131 1.00000
11 -8.9924 1.00000
12 -8.9067 1.00000
13 -8.7612 1.00000
14 -8.6907 1.00000
15 -8.5700 1.00000
16 -8.3018 1.00000
17 -8.2851 1.00000
18 -8.2352 1.00000
19 -8.0509 1.00000
20 -8.0401 1.00000
21 -6.7722 1.00000
22 -6.4025 1.00000
23 -6.1555 1.00000
24 -5.9934 1.00000
25 -5.8049 1.00000
26 -2.4822 0.98282
27 0.1453 -0.00000
28 0.2183 -0.00000
29 1.0762 -0.00000
30 1.3619 -0.00000
31 1.4120 -0.00000
32 1.4806 -0.00000
33 1.6066 -0.00000
34 1.6833 -0.00000
35 1.7844 -0.00000
36 1.8570 -0.00000
37 2.0635 -0.00000
38 2.1726 -0.00000
39 2.3406 -0.00000
40 2.4125 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -16.8629 1.00000
2 -16.3625 1.00000
3 -15.7980 1.00000
4 -15.5719 1.00000
5 -15.4728 1.00000
6 -15.4275 1.00000
7 -10.9232 1.00000
8 -10.0620 1.00000
9 -9.5020 1.00000
10 -9.2145 1.00000
11 -8.9940 1.00000
12 -8.9056 1.00000
13 -8.7607 1.00000
14 -8.6883 1.00000
15 -8.5712 1.00000
16 -8.3034 1.00000
17 -8.2850 1.00000
18 -8.2333 1.00000
19 -8.0508 1.00000
20 -8.0385 1.00000
21 -6.7731 1.00000
22 -6.4035 1.00000
23 -6.1564 1.00000
24 -5.9963 1.00000
25 -5.7972 1.00000
26 -2.4835 0.98469
27 0.0635 -0.00000
28 0.3139 -0.00000
29 1.0651 -0.00000
30 1.2879 -0.00000
31 1.3837 -0.00000
32 1.4777 -0.00000
33 1.5409 -0.00000
34 1.5750 -0.00000
35 1.7490 -0.00000
36 1.8674 -0.00000
37 2.1869 -0.00000
38 2.2665 -0.00000
39 2.3421 -0.00000
40 2.4999 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -16.8626 1.00000
2 -16.3631 1.00000
3 -15.7979 1.00000
4 -15.5722 1.00000
5 -15.4728 1.00000
6 -15.4274 1.00000
7 -10.9198 1.00000
8 -10.0636 1.00000
9 -9.5001 1.00000
10 -9.2132 1.00000
11 -8.9927 1.00000
12 -8.9142 1.00000
13 -8.7615 1.00000
14 -8.6914 1.00000
15 -8.5682 1.00000
16 -8.3061 1.00000
17 -8.2692 1.00000
18 -8.2318 1.00000
19 -8.0693 1.00000
20 -8.0398 1.00000
21 -6.7686 1.00000
22 -6.4014 1.00000
23 -6.1460 1.00000
24 -5.9915 1.00000
25 -5.8054 1.00000
26 -2.5129 1.01576
27 0.3602 -0.00000
28 0.4564 -0.00000
29 0.7064 -0.00000
30 0.7612 -0.00000
31 1.3551 -0.00000
32 1.5850 -0.00000
33 1.7474 -0.00000
34 1.7977 -0.00000
35 1.8366 -0.00000
36 1.8791 -0.00000
37 2.0733 -0.00000
38 2.1754 -0.00000
39 2.2184 -0.00000
40 2.5035 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -16.8627 1.00000
2 -16.3628 1.00000
3 -15.7981 1.00000
4 -15.5721 1.00000
5 -15.4729 1.00000
6 -15.4273 1.00000
7 -10.9233 1.00000
8 -10.0612 1.00000
9 -9.5012 1.00000
10 -9.2132 1.00000
11 -8.9921 1.00000
12 -8.9057 1.00000
13 -8.7610 1.00000
14 -8.6903 1.00000
15 -8.5708 1.00000
16 -8.3018 1.00000
17 -8.2855 1.00000
18 -8.2350 1.00000
19 -8.0515 1.00000
20 -8.0397 1.00000
21 -6.7721 1.00000
22 -6.4040 1.00000
23 -6.1552 1.00000
24 -5.9958 1.00000
25 -5.8045 1.00000
26 -2.4822 0.98287
27 0.4001 -0.00000
28 0.4183 -0.00000
29 0.6801 -0.00000
30 0.7350 -0.00000
31 1.4528 -0.00000
32 1.4921 -0.00000
33 1.6140 -0.00000
34 1.7642 -0.00000
35 1.8974 -0.00000
36 1.9179 -0.00000
37 2.0297 -0.00000
38 2.2087 -0.00000
39 2.3467 -0.00000
40 2.5303 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -16.8627 1.00000
2 -16.3628 1.00000
3 -15.7980 1.00000
4 -15.5719 1.00000
5 -15.4728 1.00000
6 -15.4277 1.00000
7 -10.9196 1.00000
8 -10.0638 1.00000
9 -9.5009 1.00000
10 -9.2146 1.00000
11 -8.9941 1.00000
12 -8.9136 1.00000
13 -8.7612 1.00000
14 -8.6891 1.00000
15 -8.5695 1.00000
16 -8.3068 1.00000
17 -8.2697 1.00000
18 -8.2295 1.00000
19 -8.0694 1.00000
20 -8.0385 1.00000
21 -6.7694 1.00000
22 -6.4024 1.00000
23 -6.1470 1.00000
24 -5.9944 1.00000
25 -5.7978 1.00000
26 -2.5146 1.01699
27 0.3342 -0.00000
28 0.4749 -0.00000
29 0.5996 -0.00000
30 0.8982 -0.00000
31 1.3507 -0.00000
32 1.4726 -0.00000
33 1.6526 -0.00000
34 1.6938 -0.00000
35 1.8339 -0.00000
36 1.9824 -0.00000
37 2.0594 -0.00000
38 2.1174 -0.00000
39 2.3435 -0.00000
40 2.5349 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -16.8624 1.00000
2 -16.3630 1.00000
3 -15.7979 1.00000
4 -15.5720 1.00000
5 -15.4727 1.00000
6 -15.4272 1.00000
7 -10.9196 1.00000
8 -10.0630 1.00000
9 -9.4999 1.00000
10 -9.2131 1.00000
11 -8.9920 1.00000
12 -8.9130 1.00000
13 -8.7610 1.00000
14 -8.6907 1.00000
15 -8.5686 1.00000
16 -8.3060 1.00000
17 -8.2690 1.00000
18 -8.2313 1.00000
19 -8.0697 1.00000
20 -8.0391 1.00000
21 -6.7682 1.00000
22 -6.4027 1.00000
23 -6.1455 1.00000
24 -5.9936 1.00000
25 -5.8048 1.00000
26 -2.5122 1.01522
27 0.6515 -0.00000
28 0.6651 -0.00000
29 0.8124 -0.00000
30 0.8778 -0.00000
31 0.9057 -0.00000
32 0.9379 -0.00000
33 1.2460 -0.00000
34 1.3495 -0.00000
35 1.9859 -0.00000
36 2.1017 -0.00000
37 2.3125 -0.00000
38 2.4665 -0.00000
39 2.5651 -0.00000
40 2.6613 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -16.8211 1.00000
2 -16.3263 1.00000
3 -15.7716 1.00000
4 -15.5650 1.00000
5 -15.4691 1.00000
6 -15.4086 1.00000
7 -10.5286 1.00000
8 -10.0131 1.00000
9 -9.3931 1.00000
10 -9.2005 1.00000
11 -8.9768 1.00000
12 -8.8806 1.00000
13 -8.7366 1.00000
14 -8.6718 1.00000
15 -8.5476 1.00000
16 -8.2960 1.00000
17 -8.2369 1.00000
18 -8.0923 1.00000
19 -8.0373 1.00000
20 -7.8013 1.00000
21 -6.7018 1.00000
22 -6.3321 1.00000
23 -6.0966 1.00000
24 -5.9875 1.00000
25 -5.7535 1.00000
26 -1.0481 -0.00000
27 -0.1581 -0.00000
28 1.0177 -0.00000
29 1.1001 -0.00000
30 1.1604 -0.00000
31 1.2591 -0.00000
32 1.5181 -0.00000
33 1.6916 -0.00000
34 1.9347 -0.00000
35 2.0761 -0.00000
36 2.1923 -0.00000
37 2.2659 -0.00000
38 2.3954 -0.00000
39 2.4236 -0.00000
40 2.5121 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -16.8210 1.00000
2 -16.3266 1.00000
3 -15.7718 1.00000
4 -15.5652 1.00000
5 -15.4692 1.00000
6 -15.4089 1.00000
7 -10.5253 1.00000
8 -10.0149 1.00000
9 -9.3915 1.00000
10 -9.2010 1.00000
11 -8.9771 1.00000
12 -8.8858 1.00000
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band No. band energies occupation
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band No. band energies occupation
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k-point 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.138 13.480 0.002 -0.000 0.003 -0.007 0.000 -0.010
13.480 17.923 0.003 -0.000 0.004 -0.010 0.000 -0.013
0.002 0.003 -4.277 0.001 -0.001 8.370 -0.002 0.001
-0.000 -0.000 0.001 -4.281 -0.002 -0.002 8.378 0.003
0.003 0.004 -0.001 -0.002 -4.275 0.001 0.003 8.368
-0.007 -0.010 8.370 -0.002 0.001 -18.514 0.005 -0.002
0.000 0.000 -0.002 8.378 0.003 0.005 -18.528 -0.005
-0.010 -0.013 0.001 0.003 8.368 -0.002 -0.005 -18.509
pseudopotential strength for first ion, spin component: 2
10.135 13.477 0.002 0.000 0.003 -0.008 -0.000 -0.008
13.477 17.918 0.003 0.000 0.003 -0.010 -0.001 -0.011
0.002 0.003 -4.276 0.002 -0.002 8.370 -0.004 0.003
0.000 0.000 0.002 -4.280 -0.002 -0.004 8.378 0.004
0.003 0.003 -0.002 -0.002 -4.274 0.003 0.004 8.366
-0.008 -0.010 8.370 -0.004 0.003 -18.515 0.006 -0.006
-0.000 -0.001 -0.004 8.378 0.004 0.006 -18.530 -0.008
-0.008 -0.011 0.003 0.004 8.366 -0.006 -0.008 -18.507
total augmentation occupancy for first ion, spin component: 1
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0.195 -0.144 1.565 -0.006 0.002 0.125 -0.005 0.004
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total augmentation occupancy for first ion, spin component: 2
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0.000 0.001 -0.005 -0.004 0.009 -0.000 -0.000 0.001
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0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000
-0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.50328 9.50328 9.50328
Ewald 431.70449 473.83689 162.76649 -223.42800 82.70908 -31.60676
Hartree 804.35101 828.68141 549.04911 -182.54521 67.54417 -28.53657
E(xc) -173.67381 -174.05253 -174.02774 0.00095 -0.01497 -0.18474
Local -1670.83735 -1748.99311 -1156.53680 406.68012 -151.13734 55.07719
n-local -3.33269 0.18260 -0.14650 -0.47001 0.30157 1.56672
augment -10.96685 -11.10596 -11.10589 -0.00162 -0.00753 -0.06407
Kinetic 613.47136 620.27503 619.05301 0.05445 0.56024 2.89047
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.2194533 -1.6723891 -1.4450446 0.2906729 -0.0447759 -0.8577585
in kB 0.3516032 -2.6794639 -2.3152178 0.4657096 -0.0717389 -1.3742813
external PRESSURE = -1.5476928 kB Pullay stress = 0.0000000 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
-----------------------------------------------------------------------------------------------
-.673E+02 -.559E+02 0.493E+01 0.644E+02 0.535E+02 -.498E+01 0.296E+01 0.239E+01 0.231E-02 -.436E-03 -.614E-04 0.633E-04
0.225E+02 -.845E+02 -.601E+02 -.221E+02 0.817E+02 0.582E+02 -.388E+00 0.289E+01 0.195E+01 -.146E-03 -.732E-03 -.529E-03
0.686E+02 -.328E+02 0.776E+02 -.670E+02 0.324E+02 -.749E+02 -.156E+01 0.440E+00 -.265E+01 0.366E-04 -.276E-03 -.215E-03
0.624E+02 0.534E+02 -.687E+02 -.612E+02 -.507E+02 0.670E+02 -.113E+01 -.265E+01 0.180E+01 -.121E-04 0.158E-03 -.389E-03
-.818E+00 0.576E+02 0.863E+02 0.249E+01 -.564E+02 -.848E+02 -.118E+01 -.112E+01 -.175E+01 -.676E-03 0.119E-03 0.475E-04
-.561E+02 0.654E+02 -.555E+02 0.561E+02 -.639E+02 0.536E+02 0.503E+00 -.143E+01 0.176E+01 -.202E-03 0.104E-03 0.305E-03
0.247E+02 -.291E+02 -.132E+02 -.255E+02 0.298E+02 0.134E+02 0.638E+00 -.660E+00 -.896E-01 0.390E-03 -.864E-03 -.408E-03
-.827E+02 0.134E+02 0.351E+02 0.831E+02 -.137E+02 -.351E+02 -.244E+00 0.382E+00 -.519E-01 -.586E-03 0.539E-03 0.138E-03
-.271E+02 -.500E+02 0.446E+02 0.282E+02 0.534E+02 -.484E+02 -.113E+01 -.346E+01 0.375E+01 -.104E-03 -.218E-03 0.210E-03
-.460E+02 -.285E+02 -.470E+02 0.489E+02 0.300E+02 0.512E+02 -.287E+01 -.152E+01 -.414E+01 -.176E-03 -.134E-03 -.263E-03
-.249E+02 -.617E+00 0.125E+02 0.251E+02 0.611E+00 -.126E+02 0.368E+00 0.217E+00 -.231E+00 0.517E-04 0.248E-04 -.618E-04
-.231E+02 -.127E+02 -.613E+02 0.256E+02 0.124E+02 0.659E+02 -.256E+01 0.345E+00 -.466E+01 0.124E-03 -.219E-03 0.129E-03
0.592E+02 -.249E+02 -.231E+02 -.644E+02 0.258E+02 0.242E+02 0.519E+01 -.886E+00 -.109E+01 -.396E-03 -.114E-03 -.485E-04
-.149E+02 -.589E+02 0.152E+02 0.167E+02 0.632E+02 -.177E+02 -.186E+01 -.434E+01 0.249E+01 0.906E-04 0.695E-04 -.292E-03
0.656E+02 -.101E+02 0.354E+01 -.709E+02 0.105E+02 -.250E+01 0.528E+01 -.368E+00 -.105E+01 -.628E-04 0.676E-05 -.432E-04
0.116E+02 0.349E+02 0.504E+02 -.110E+02 -.391E+02 -.537E+02 -.619E+00 0.421E+01 0.332E+01 0.230E-04 -.897E-04 -.437E-04
-.179E+01 -.531E+02 0.443E+02 0.315E+01 0.575E+02 -.470E+02 -.136E+01 -.439E+01 0.272E+01 -.501E-04 -.405E-04 -.409E-04
0.633E+02 0.338E+01 -.277E+02 -.684E+02 -.264E+01 0.291E+02 0.513E+01 -.732E+00 -.142E+01 0.158E-03 -.127E-04 -.887E-04
-.158E+02 0.165E+02 -.628E+02 0.185E+02 -.172E+02 0.673E+02 -.276E+01 0.727E+00 -.451E+01 -.136E-03 0.949E-04 -.290E-03
0.163E+02 0.587E+02 0.141E+02 -.162E+02 -.633E+02 -.168E+02 -.166E+00 0.458E+01 0.276E+01 -.123E-04 0.326E-03 0.961E-05
0.525E+02 0.309E+02 0.206E+01 -.583E+02 -.325E+02 -.169E+00 0.514E+01 0.134E+01 -.184E+01 -.832E-04 0.110E-03 0.137E-04
-.245E+02 0.554E+02 0.319E+02 0.269E+02 -.597E+02 -.335E+02 -.243E+01 0.447E+01 0.164E+01 0.393E-04 -.435E-04 -.277E-05
0.300E+01 -.213E+02 0.609E+02 -.351E+01 0.244E+02 -.651E+02 0.483E+00 -.317E+01 0.430E+01 -.932E-04 0.827E-04 -.615E-06
-.435E+02 -.106E+02 -.494E+02 0.466E+02 0.128E+02 0.530E+02 -.323E+01 -.220E+01 -.365E+01 0.117E-03 0.105E-03 0.169E-03
-.332E+02 0.575E+02 0.647E+01 0.354E+02 -.620E+02 -.802E+01 -.233E+01 0.456E+01 0.157E+01 0.119E-03 -.120E-03 -.651E-04
0.349E+02 0.302E+02 -.376E+02 -.404E+02 -.317E+02 0.405E+02 0.495E+01 0.122E+01 -.244E+01 -.261E-04 0.133E-03 -.389E-04
-.262E+02 -.451E+01 0.172E+02 0.277E+02 0.487E+01 -.179E+02 -.165E+01 -.451E+00 0.770E+00 0.615E-04 0.918E-05 -.101E-03
-----------------------------------------------------------------------------------------------
-.317E+01 -.372E+00 0.735E+00 0.320E-13 0.000E+00 0.391E-13 0.318E+01 0.375E+00 -.734E+00 -.199E-02 -.104E-02 -.183E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57605 5.99437 4.52947 0.057833 -0.026982 -0.051798
2.51430 7.71403 5.98934 0.038694 0.066536 0.055300
1.74119 6.32603 3.36003 0.037662 0.037592 0.034414
2.11211 4.67902 5.93787 0.054988 0.030340 0.022867
4.24269 3.48191 2.63257 0.485559 0.088414 -0.247795
5.49520 3.15153 5.46404 0.518395 0.090145 -0.189929
2.74382 6.16130 4.94862 -0.185415 0.023906 0.034138
5.21048 4.30551 4.01345 0.142022 0.065985 -0.041623
4.80757 6.72384 3.73003 -0.019824 -0.062807 0.027482
5.17682 6.30351 5.40257 -0.010853 0.005114 0.033274
6.76699 4.59369 3.35361 0.658198 0.211295 -0.321787
3.04686 7.63464 6.95141 -0.019910 0.000217 -0.034489
1.45157 7.88911 6.20944 -0.061574 0.029566 0.026219
2.90075 8.60489 5.46862 -0.014642 -0.017267 0.007055
0.66690 6.40344 3.58503 -0.034923 -0.005511 -0.005589
1.87625 5.46585 2.68959 0.001464 -0.035420 -0.020151
2.03095 7.23223 2.80498 -0.000201 -0.005460 -0.006718
1.06100 4.83726 6.22469 -0.011436 0.003006 -0.001980
2.68920 4.53304 6.86563 -0.020601 0.004209 -0.026832
2.15621 3.74092 5.36370 -0.004813 -0.003842 -0.006688
3.25347 3.22560 2.99055 -0.631214 -0.222995 0.047443
4.74892 2.55755 2.30355 -0.074495 0.087046 0.062538
4.14329 4.14057 1.75357 -0.023952 -0.043698 0.100076
6.15787 3.61455 6.21490 -0.099076 -0.036372 -0.049902
5.97026 2.21353 5.13110 -0.076286 0.063767 0.025813
4.54716 2.91890 5.92987 -0.494993 -0.257301 0.410082
7.63277 4.82845 2.95165 -0.210608 -0.089484 0.118581
-----------------------------------------------------------------------------------
total drift: 0.011308 0.001997 -0.000986
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -133.8470033372 eV
energy without entropy= -133.8529260353 energy(sigma->0) = -133.84897757
d Force = 0.5118597E-01[ 0.193E-01, 0.831E-01] d Energy = 0.5143721E-01-0.251E-03
d Force = 0.2668973E+01[ 0.251E+01, 0.282E+01] d Ewald = 0.2670824E+01-0.185E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.051437 1 .order -0.051186 -0.083115 -0.019257
(g-gl).g = 0.844E-01 g.g = 0.851E-01 gl.gl = 0.326E+00
g(Force) = 0.851E-01 g(Stress)= 0.000E+00 ortho = 0.680E-03
gamma = 0.25849
trial = 0.97521
opt step = 1.26059 (harmonic = 1.26930) maximal distance =0.06314838
next E = -133.849827 (d E = -0.05426)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2243179E-02 (-0.4290026E-01)
number of electron 50.9999981 magnetization 0.9999998
augmentation part 0.5367216 magnetization -0.0117291
free energy = -0.133849238331E+03 energy without entropy= -0.133855155919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1901344E-03 (-0.9288972E-03)
number of electron 50.9999981 magnetization 0.9999998
augmentation part 0.5372262 magnetization -0.0118401
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9530
0.9530
free energy = -0.133849428465E+03 energy without entropy= -0.133855346654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1156293E-03 (-0.8155870E-04)
number of electron 50.9999981 magnetization 0.9999998
augmentation part 0.5369864 magnetization -0.0118870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
1.4197 0.7673
free energy = -0.133849312836E+03 energy without entropy= -0.133855231293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2990795E-03 (-0.3391441E-04)
number of electron 50.9999981 magnetization 0.9999998
augmentation part 0.5368979 magnetization -0.0119300
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
2.0110 0.9622 0.6364
free energy = -0.133849611915E+03 energy without entropy= -0.133855530560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.8229327E-04 (-0.3818750E-05)
number of electron 50.9999981 magnetization 0.9999998
augmentation part 0.5368976 magnetization -0.0119211
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
2.0841 0.9499 0.9499 0.6293
free energy = -0.133849694209E+03 energy without entropy= -0.133855612851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2655942E-04 (-0.1276871E-05)
number of electron 50.9999981 magnetization 0.9999998
augmentation part 0.5369247 magnetization -0.0118976
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
2.3839 1.3239 1.2589 0.7684 0.6174
free energy = -0.133849720768E+03 energy without entropy= -0.133855639413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1748403E-05 (-0.3165100E-06)
number of electron 50.9999981 magnetization 0.9999998
augmentation part 0.5369247 magnetization -0.0118976
free energy = -0.133849722516E+03 energy without entropy= -0.133855641164E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201
(the norm of the test charge is 1.0000)
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21 -41.0500 22 -40.7736 23 -40.7815 24 -40.7544 25 -40.7580
26 -41.0019 27 -38.7388
E-fermi : -2.3040 XC(G=0): -2.8501 alpha+bet : -1.6057
spin component 1
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spin component 2
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16 -8.2856 1.00000
17 -8.2383 1.00000
18 -8.0825 1.00000
19 -8.0339 1.00000
20 -7.8773 1.00000
21 -6.6911 1.00000
22 -6.3075 1.00000
23 -6.0944 1.00000
24 -5.9783 1.00000
25 -5.7452 1.00000
26 -1.0836 -0.00000
27 0.6946 -0.00000
28 0.7425 -0.00000
29 0.8472 -0.00000
30 0.9441 -0.00000
31 0.9658 -0.00000
32 0.9885 -0.00000
33 1.3334 -0.00000
34 1.5535 -0.00000
35 2.1430 -0.00000
36 2.2823 -0.00000
37 2.4616 -0.00000
38 2.5224 -0.00000
39 2.6155 -0.00000
40 2.7436 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.138 13.480 0.002 -0.000 0.003 -0.007 0.000 -0.010
13.480 17.923 0.003 -0.000 0.004 -0.009 0.000 -0.013
0.002 0.003 -4.276 0.001 -0.001 8.370 -0.002 0.001
-0.000 -0.000 0.001 -4.281 -0.002 -0.002 8.377 0.003
0.003 0.004 -0.001 -0.002 -4.275 0.001 0.003 8.368
-0.007 -0.009 8.370 -0.002 0.001 -18.513 0.005 -0.002
0.000 0.000 -0.002 8.377 0.003 0.005 -18.528 -0.005
-0.010 -0.013 0.001 0.003 8.368 -0.002 -0.005 -18.509
pseudopotential strength for first ion, spin component: 2
10.135 13.476 0.002 0.000 0.003 -0.008 -0.000 -0.008
13.476 17.918 0.003 0.000 0.003 -0.010 -0.001 -0.011
0.002 0.003 -4.276 0.002 -0.002 8.369 -0.004 0.003
0.000 0.000 0.002 -4.280 -0.002 -0.004 8.377 0.004
0.003 0.003 -0.002 -0.002 -4.274 0.003 0.004 8.366
-0.008 -0.010 8.369 -0.004 0.003 -18.514 0.007 -0.006
-0.000 -0.001 -0.004 8.377 0.004 0.007 -18.529 -0.008
-0.008 -0.011 0.003 0.004 8.366 -0.006 -0.008 -18.507
total augmentation occupancy for first ion, spin component: 1
7.072 -2.969 0.197 0.022 0.160 0.029 0.003 0.025
-2.969 1.275 -0.145 -0.012 -0.133 -0.016 -0.001 -0.015
0.197 -0.145 1.560 -0.006 0.003 0.124 -0.005 0.004
0.022 -0.012 -0.006 1.573 0.005 -0.005 0.136 0.005
0.160 -0.133 0.003 0.005 1.580 0.004 0.005 0.123
0.029 -0.016 0.124 -0.005 0.004 0.010 -0.001 0.000
0.003 -0.001 -0.005 0.136 0.005 -0.001 0.012 0.001
0.025 -0.015 0.004 0.005 0.123 0.000 0.001 0.010
total augmentation occupancy for first ion, spin component: 2
-0.001 0.000 0.004 0.003 -0.007 0.000 0.000 -0.001
0.000 0.001 -0.005 -0.004 0.009 -0.000 -0.000 0.001
0.004 -0.005 0.004 0.004 -0.010 -0.000 -0.000 0.000
0.003 -0.004 0.004 0.003 -0.006 -0.000 -0.000 -0.000
-0.007 0.009 -0.010 -0.006 0.012 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.001 0.001 0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.50328 9.50328 9.50328
Ewald 432.64177 473.02872 161.91522 -222.64633 82.68327 -32.64114
Hartree 803.32537 829.16555 549.04780 -182.36318 67.55035 -28.49228
E(xc) -173.68436 -174.06362 -174.03826 0.00117 -0.01549 -0.18561
Local -1670.11098 -1748.97177 -1155.85001 405.88148 -151.16116 55.69398
n-local -3.37531 0.09153 -0.23166 -0.46473 0.31427 1.57046
augment -10.98167 -11.10523 -11.10739 -0.00473 -0.00759 -0.05923
Kinetic 613.36900 620.49533 619.20599 -0.00356 0.58095 2.99241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.6870963 -1.8562044 -1.5550411 0.4001280 -0.0553946 -1.1213998
in kB 1.1008502 -2.9739686 -2.4914515 0.6410760 -0.0887519 -1.7966814
external PRESSURE = -1.4548566 kB Pullay stress = 0.0000000 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
-----------------------------------------------------------------------------------------------
-.676E+02 -.557E+02 0.501E+01 0.647E+02 0.533E+02 -.506E+01 0.310E+01 0.231E+01 -.686E-01 0.157E-02 -.751E-03 -.134E-02
0.226E+02 -.846E+02 -.602E+02 -.221E+02 0.818E+02 0.584E+02 -.374E+00 0.291E+01 0.196E+01 -.141E-02 -.812E-03 -.697E-03
0.686E+02 -.328E+02 0.777E+02 -.670E+02 0.324E+02 -.750E+02 -.156E+01 0.452E+00 -.264E+01 -.345E-02 -.105E-02 -.146E-02
0.623E+02 0.534E+02 -.687E+02 -.611E+02 -.508E+02 0.669E+02 -.113E+01 -.266E+01 0.181E+01 -.200E-02 -.637E-05 -.122E-02
-.917E+00 0.576E+02 0.863E+02 0.266E+01 -.564E+02 -.848E+02 -.962E+00 -.105E+01 -.178E+01 0.646E-03 0.107E-02 0.621E-03
-.561E+02 0.653E+02 -.555E+02 0.562E+02 -.638E+02 0.535E+02 0.679E+00 -.135E+01 0.163E+01 0.110E-02 0.125E-02 -.133E-02
0.251E+02 -.290E+02 -.132E+02 -.259E+02 0.297E+02 0.134E+02 0.479E+00 -.700E+00 -.907E-01 -.305E-03 -.110E-02 -.152E-02
-.832E+02 0.132E+02 0.353E+02 0.835E+02 -.136E+02 -.352E+02 -.261E+00 0.422E+00 -.271E-01 0.272E-02 0.124E-02 -.144E-02
-.273E+02 -.498E+02 0.447E+02 0.284E+02 0.531E+02 -.484E+02 -.115E+01 -.343E+01 0.375E+01 0.640E-03 -.413E-03 -.185E-03
-.462E+02 -.283E+02 -.469E+02 0.491E+02 0.298E+02 0.511E+02 -.290E+01 -.150E+01 -.412E+01 0.493E-03 -.241E-03 -.564E-03
-.239E+02 -.467E+00 0.122E+02 0.240E+02 0.408E+00 -.122E+02 0.582E+00 0.265E+00 -.326E+00 0.126E-02 0.322E-03 -.647E-03
-.231E+02 -.127E+02 -.613E+02 0.256E+02 0.124E+02 0.659E+02 -.255E+01 0.344E+00 -.465E+01 0.760E-04 -.194E-03 0.380E-03
0.592E+02 -.249E+02 -.231E+02 -.645E+02 0.258E+02 0.242E+02 0.520E+01 -.888E+00 -.110E+01 -.936E-03 -.112E-03 -.845E-04
-.149E+02 -.589E+02 0.152E+02 0.167E+02 0.632E+02 -.177E+02 -.186E+01 -.433E+01 0.249E+01 -.825E-04 0.174E-03 -.400E-03
0.656E+02 -.101E+02 0.353E+01 -.710E+02 0.105E+02 -.248E+01 0.529E+01 -.368E+00 -.105E+01 -.116E-02 -.357E-03 -.468E-03
0.116E+02 0.349E+02 0.504E+02 -.109E+02 -.392E+02 -.537E+02 -.621E+00 0.421E+01 0.332E+01 -.872E-03 -.193E-03 -.219E-03
-.181E+01 -.531E+02 0.443E+02 0.317E+01 0.575E+02 -.470E+02 -.137E+01 -.439E+01 0.272E+01 -.612E-03 -.164E-03 -.272E-03
0.633E+02 0.338E+01 -.277E+02 -.685E+02 -.264E+01 0.291E+02 0.513E+01 -.733E+00 -.142E+01 -.646E-03 -.358E-04 -.311E-03
-.158E+02 0.165E+02 -.628E+02 0.185E+02 -.172E+02 0.673E+02 -.276E+01 0.725E+00 -.450E+01 -.300E-03 0.615E-04 -.139E-03
0.163E+02 0.587E+02 0.140E+02 -.162E+02 -.633E+02 -.168E+02 -.166E+00 0.458E+01 0.276E+01 -.535E-03 0.187E-03 -.323E-03
0.528E+02 0.309E+02 0.196E+01 -.588E+02 -.326E+02 0.374E-01 0.524E+01 0.137E+01 -.188E+01 -.145E-03 0.241E-03 -.100E-03
-.248E+02 0.551E+02 0.318E+02 0.271E+02 -.594E+02 -.334E+02 -.245E+01 0.443E+01 0.162E+01 0.645E-03 0.147E-03 -.439E-04
0.271E+01 -.214E+02 0.608E+02 -.320E+01 0.245E+02 -.649E+02 0.446E+00 -.316E+01 0.428E+01 0.367E-03 0.316E-03 0.138E-04
-.436E+02 -.108E+02 -.491E+02 0.467E+02 0.129E+02 0.527E+02 -.323E+01 -.221E+01 -.361E+01 0.668E-03 0.361E-03 -.135E-03
-.333E+02 0.572E+02 0.666E+01 0.355E+02 -.617E+02 -.820E+01 -.234E+01 0.452E+01 0.159E+01 0.651E-03 0.158E-03 -.454E-03
0.352E+02 0.302E+02 -.377E+02 -.409E+02 -.317E+02 0.407E+02 0.505E+01 0.124E+01 -.249E+01 0.350E-03 0.245E-03 -.287E-03
-.266E+02 -.460E+01 0.174E+02 0.282E+02 0.500E+01 -.181E+02 -.178E+01 -.486E+00 0.832E+00 0.731E-03 0.174E-03 -.497E-03
-----------------------------------------------------------------------------------------------
-.371E+01 -.501E+00 0.982E+00 0.114E-12 0.240E-13 -.782E-13 0.373E+01 0.502E+00 -.976E+00 -.539E-03 0.510E-03 -.131E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57116 5.99767 4.53196 0.193941 -0.098643 -0.124135
2.51369 7.71404 5.98934 0.064528 0.086333 0.072757
1.74087 6.32587 3.35961 0.056722 0.052790 0.054687
2.11203 4.67903 5.93765 0.073301 0.037435 0.034892
4.23663 3.47983 2.63269 0.782445 0.163396 -0.339490
5.49085 3.14866 5.46836 0.791213 0.176070 -0.343629
2.74393 6.16279 4.94917 -0.252015 -0.000808 0.029882
5.20960 4.30478 4.01386 0.046580 0.070242 0.002456
4.80795 6.72322 3.72918 -0.036176 -0.067891 0.055482
5.17711 6.30304 5.40290 -0.022313 0.015565 0.035167
6.78129 4.59777 3.34685 0.647643 0.206342 -0.315333
3.04703 7.63461 6.95163 -0.029169 0.001126 -0.048529
1.45184 7.88922 6.20947 -0.086038 0.036407 0.033768
2.90071 8.60494 5.46852 -0.018620 -0.023183 0.011329
0.66715 6.40316 3.58484 -0.050419 -0.002270 -0.003441
1.87603 5.46593 2.68978 0.005715 -0.048142 -0.029485
2.03113 7.23221 2.80499 -0.003551 -0.006695 -0.008733
1.06117 4.83732 6.22451 -0.018551 0.003423 0.001255
2.68940 4.53302 6.86599 -0.031126 0.006060 -0.042225
2.15606 3.74083 5.36371 -0.003161 -0.002275 -0.008551
3.25356 3.22497 2.98861 -0.835050 -0.278842 0.111155
4.74978 2.55710 2.30378 -0.117095 0.122753 0.076291
4.14356 4.14157 1.75330 -0.037926 -0.078917 0.136717
6.15831 3.61538 6.21506 -0.139837 -0.066172 -0.067787
5.97060 2.21317 5.13022 -0.107326 0.091112 0.053940
4.54848 2.91777 5.93095 -0.687601 -0.312248 0.514654
7.63074 4.82738 2.95296 -0.186113 -0.082967 0.106906
-----------------------------------------------------------------------------------
total drift: 0.014351 0.001420 -0.006622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -133.8497225165 eV
energy without entropy= -133.8556411640 energy(sigma->0) = -133.85169540
d Force = 0.2708615E-02[-0.218E-03, 0.564E-02] d Energy = 0.2719179E-02-0.106E-04
d Force = 0.7221004E+00[ 0.708E+00, 0.736E+00] d Ewald = 0.7221580E+00-0.576E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.2250130E-01 (-0.3591766E-01)
number of electron 50.9999987 magnetization 0.9999998
augmentation part 0.5362241 magnetization -0.0130006
free energy = -0.133872222069E+03 energy without entropy= -0.133878138985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2323103E-03 (-0.1045464E-02)
number of electron 50.9999987 magnetization 0.9999998
augmentation part 0.5366472 magnetization -0.0131720
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9590
0.9590
free energy = -0.133872454379E+03 energy without entropy= -0.133878372038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2783963E-05 (-0.1096285E-03)
number of electron 50.9999987 magnetization 0.9999998
augmentation part 0.5364944 magnetization -0.0132635
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
1.4584 0.7558
free energy = -0.133872451595E+03 energy without entropy= -0.133878369545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.4829639E-03 (-0.3681409E-04)
number of electron 50.9999987 magnetization 0.9999998
augmentation part 0.5364296 magnetization -0.0133249
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2038
2.0437 0.9302 0.6376
free energy = -0.133872934559E+03 energy without entropy= -0.133878852749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1428673E-03 (-0.3186881E-05)
number of electron 50.9999987 magnetization 0.9999998
augmentation part 0.5364395 magnetization -0.0133179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
2.1169 0.9383 0.9383 0.6226
free energy = -0.133873077426E+03 energy without entropy= -0.133878995616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4508348E-04 (-0.3127407E-05)
number of electron 50.9999987 magnetization 0.9999998
augmentation part 0.5364574 magnetization -0.0132871
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.4068 1.3754 1.1290 0.7836 0.6139
free energy = -0.133873122510E+03 energy without entropy= -0.133879040698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2934828E-05 (-0.6462183E-06)
number of electron 50.9999987 magnetization 0.9999998
augmentation part 0.5364574 magnetization -0.0132871
free energy = -0.133873125445E+03 energy without entropy= -0.133879043641E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -56.8900 2 -56.7974 3 -56.7598 4 -56.8750 5 -57.0855
6 -57.0466 7 -91.6310 8 -91.8291 9 -40.8310 10 -40.8705
11 -39.6198 12 -40.5785 13 -40.5889 14 -40.5798 15 -40.5043
16 -40.5533 17 -40.5533 18 -40.6265 19 -40.6355 20 -40.6755
21 -41.0137 22 -40.7754 23 -40.7828 24 -40.7572 25 -40.7602
26 -40.9650 27 -38.8286
E-fermi : -2.2549 XC(G=0): -2.8519 alpha+bet : -1.6057
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -16.8452 1.00000
2 -16.3464 1.00000
3 -15.7830 1.00000
4 -15.5588 1.00000
5 -15.4699 1.00000
6 -15.4135 1.00000
7 -10.8998 1.00000
8 -10.0565 1.00000
9 -9.4971 1.00000
10 -9.2020 1.00000
11 -8.9794 1.00000
12 -8.9095 1.00000
13 -8.7674 1.00000
14 -8.6828 1.00000
15 -8.5739 1.00000
16 -8.3668 1.00000
17 -8.2959 1.00000
18 -8.2319 1.00000
19 -8.0536 1.00000
20 -8.0324 1.00000
21 -6.7539 1.00000
22 -6.3604 1.00000
23 -6.1611 1.00000
24 -5.9801 1.00000
25 -5.7701 1.00000
26 -2.4107 0.98449
27 -0.2141 -0.00000
28 0.9062 -0.00000
29 0.9972 -0.00000
30 1.1226 -0.00000
31 1.1865 -0.00000
32 1.3889 -0.00000
33 1.6224 -0.00000
34 1.7709 -0.00000
35 1.9890 -0.00000
36 2.0919 -0.00000
37 2.1489 -0.00000
38 2.3350 -0.00000
39 2.3741 -0.00000
40 2.4003 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -16.8451 1.00000
2 -16.3467 1.00000
3 -15.7832 1.00000
4 -15.5589 1.00000
5 -15.4700 1.00000
6 -15.4138 1.00000
7 -10.8961 1.00000
8 -10.0590 1.00000
9 -9.4963 1.00000
10 -9.2027 1.00000
11 -8.9801 1.00000
12 -8.9184 1.00000
13 -8.7688 1.00000
14 -8.6842 1.00000
15 -8.5718 1.00000
16 -8.3562 1.00000
17 -8.2960 1.00000
18 -8.2326 1.00000
19 -8.0669 1.00000
20 -8.0328 1.00000
21 -6.7505 1.00000
22 -6.3594 1.00000
23 -6.1536 1.00000
24 -5.9793 1.00000
25 -5.7707 1.00000
26 -2.4423 1.01731
27 0.0134 -0.00000
28 0.4303 -0.00000
29 1.1568 -0.00000
30 1.1864 -0.00000
31 1.3053 -0.00000
32 1.3942 -0.00000
33 1.5357 -0.00000
34 1.5995 -0.00000
35 1.7670 -0.00000
36 2.0942 -0.00000
37 2.1883 -0.00000
38 2.2214 -0.00000
39 2.3188 -0.00000
40 2.6137 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -16.8451 1.00000
2 -16.3468 1.00000
3 -15.7832 1.00000
4 -15.5591 1.00000
5 -15.4701 1.00000
6 -15.4133 1.00000
7 -10.9002 1.00000
8 -10.0560 1.00000
9 -9.4968 1.00000
10 -9.2011 1.00000
11 -8.9778 1.00000
12 -8.9098 1.00000
13 -8.7683 1.00000
14 -8.6853 1.00000
15 -8.5738 1.00000
16 -8.3681 1.00000
17 -8.2951 1.00000
18 -8.2340 1.00000
19 -8.0548 1.00000
20 -8.0340 1.00000
21 -6.7534 1.00000
22 -6.3615 1.00000
23 -6.1601 1.00000
24 -5.9800 1.00000
25 -5.7780 1.00000
26 -2.4097 0.98306
27 0.1430 -0.00000
28 0.2206 -0.00000
29 1.0690 -0.00000
30 1.3577 -0.00000
31 1.4156 -0.00000
32 1.4797 -0.00000
33 1.6102 -0.00000
34 1.6862 -0.00000
35 1.7742 -0.00000
36 1.8623 -0.00000
37 2.0603 -0.00000
38 2.1676 -0.00000
39 2.3550 -0.00000
40 2.4176 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -16.8453 1.00000
2 -16.3465 1.00000
3 -15.7833 1.00000
4 -15.5589 1.00000
5 -15.4701 1.00000
6 -15.4136 1.00000
7 -10.8999 1.00000
8 -10.0563 1.00000
9 -9.4975 1.00000
10 -9.2026 1.00000
11 -8.9794 1.00000
12 -8.9089 1.00000
13 -8.7678 1.00000
14 -8.6829 1.00000
15 -8.5752 1.00000
16 -8.3676 1.00000
17 -8.2965 1.00000
18 -8.2323 1.00000
19 -8.0548 1.00000
20 -8.0326 1.00000
21 -6.7541 1.00000
22 -6.3624 1.00000
23 -6.1612 1.00000
24 -5.9831 1.00000
25 -5.7701 1.00000
26 -2.4111 0.98503
27 0.0651 -0.00000
28 0.3117 -0.00000
29 1.0634 -0.00000
30 1.2782 -0.00000
31 1.3847 -0.00000
32 1.4817 -0.00000
33 1.5413 -0.00000
34 1.5806 -0.00000
35 1.7442 -0.00000
36 1.8615 -0.00000
37 2.1837 -0.00000
38 2.2672 -0.00000
39 2.3479 -0.00000
40 2.5140 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -16.8449 1.00000
2 -16.3470 1.00000
3 -15.7832 1.00000
4 -15.5592 1.00000
5 -15.4701 1.00000
6 -15.4135 1.00000
7 -10.8963 1.00000
8 -10.0584 1.00000
9 -9.4955 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.50328 9.50328 9.50328
Ewald 432.15327 472.37824 161.42577 -222.11640 82.64443 -32.74155
Hartree 802.37920 829.03197 548.80057 -182.07662 67.55058 -28.47184
E(xc) -173.67731 -174.06054 -174.03544 0.00266 -0.01623 -0.18788
Local -1668.49613 -1748.26132 -1155.15881 405.11922 -151.15916 55.68100
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augment -10.99014 -11.10774 -11.11125 -0.00621 -0.00749 -0.05761
Kinetic 613.21654 620.56963 619.23012 -0.10920 0.62996 3.05774
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 0.6945144 -1.8832140 -1.5875402 0.3525362 -0.0374720 -1.1322114
in kB 1.1127352 -3.0172427 -2.5435209 0.5648256 -0.0600368 -1.8140034
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 1000.00
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length of vectors
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-.149E+02 -.589E+02 0.153E+02 0.168E+02 0.632E+02 -.177E+02 -.187E+01 -.433E+01 0.250E+01 -.187E-03 0.226E-03 -.550E-03
0.656E+02 -.101E+02 0.354E+01 -.710E+02 0.104E+02 -.249E+01 0.528E+01 -.365E+00 -.105E+01 -.152E-02 -.373E-03 -.675E-03
0.116E+02 0.349E+02 0.503E+02 -.109E+02 -.392E+02 -.537E+02 -.620E+00 0.421E+01 0.332E+01 -.123E-02 -.115E-03 -.406E-03
-.182E+01 -.531E+02 0.443E+02 0.319E+01 0.575E+02 -.470E+02 -.137E+01 -.439E+01 0.272E+01 -.914E-03 -.206E-03 -.444E-03
0.633E+02 0.339E+01 -.277E+02 -.685E+02 -.266E+01 0.291E+02 0.513E+01 -.732E+00 -.141E+01 -.116E-02 0.125E-03 -.274E-03
-.158E+02 0.165E+02 -.628E+02 0.185E+02 -.172E+02 0.673E+02 -.275E+01 0.727E+00 -.450E+01 -.387E-03 0.193E-03 0.128E-03
0.163E+02 0.587E+02 0.140E+02 -.162E+02 -.633E+02 -.168E+02 -.163E+00 0.457E+01 0.275E+01 -.817E-03 0.175E-03 -.525E-03
0.526E+02 0.309E+02 0.200E+01 -.585E+02 -.325E+02 -.649E-01 0.519E+01 0.136E+01 -.187E+01 0.699E-04 0.485E-03 -.344E-03
-.249E+02 0.551E+02 0.317E+02 0.273E+02 -.595E+02 -.333E+02 -.247E+01 0.444E+01 0.161E+01 0.703E-03 0.760E-03 0.201E-04
0.262E+01 -.215E+02 0.607E+02 -.310E+01 0.246E+02 -.649E+02 0.437E+00 -.319E+01 0.428E+01 0.586E-03 0.185E-03 0.392E-03
-.436E+02 -.109E+02 -.490E+02 0.468E+02 0.131E+02 0.526E+02 -.325E+01 -.223E+01 -.361E+01 0.623E-03 0.248E-03 -.689E-03
-.333E+02 0.572E+02 0.684E+01 0.356E+02 -.616E+02 -.840E+01 -.235E+01 0.453E+01 0.162E+01 0.735E-03 0.854E-03 -.462E-03
0.350E+02 0.301E+02 -.376E+02 -.406E+02 -.317E+02 0.406E+02 0.501E+01 0.122E+01 -.246E+01 0.870E-03 0.465E-03 -.536E-03
-.272E+02 -.473E+01 0.176E+02 0.290E+02 0.520E+01 -.185E+02 -.199E+01 -.539E+00 0.925E+00 0.104E-02 0.279E-03 -.714E-03
-----------------------------------------------------------------------------------------------
-.349E+01 -.477E+00 0.933E+00 0.000E+00 -.107E-13 0.107E-13 0.350E+01 0.473E+00 -.917E+00 0.431E-03 0.465E-02 -.198E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56687 6.00077 4.53398 0.293295 -0.171324 -0.158895
2.51341 7.71458 5.98979 0.046604 0.091847 0.075279
1.74086 6.32602 3.35948 0.049003 0.047204 0.056551
2.11239 4.67928 5.93763 0.057442 0.035244 0.034820
4.23466 3.47851 2.63072 0.699951 0.169343 -0.229089
5.49085 3.14652 5.47109 0.651393 0.197981 -0.353013
2.74249 6.16445 4.94998 -0.263045 -0.022907 0.026606
5.20889 4.30440 4.01434 -0.049014 0.075154 0.042689
4.80816 6.72210 3.72856 -0.045924 -0.057298 0.066209
5.17730 6.30260 5.40349 -0.037348 0.023450 0.028659
6.80134 4.60363 3.33729 0.616424 0.195636 -0.298381
3.04704 7.63458 6.95157 -0.026720 0.001714 -0.042349
1.45161 7.88956 6.20971 -0.089256 0.042980 0.039188
2.90055 8.60485 5.46847 -0.016742 -0.016835 0.009898
0.66711 6.40284 3.58461 -0.052881 0.001828 -0.005758
1.87583 5.46573 2.68982 0.009755 -0.044699 -0.024304
2.03131 7.23215 2.80494 -0.004678 -0.002779 -0.011950
1.06125 4.83740 6.22431 -0.014537 0.001244 0.003482
2.68943 4.53303 6.86613 -0.030765 0.007197 -0.043377
2.15588 3.74071 5.36366 0.000560 0.008626 -0.006511
3.24849 3.22254 2.98712 -0.729375 -0.252257 0.071150
4.75002 2.55736 2.30452 -0.111717 0.095126 0.055758
4.14362 4.14220 1.75384 -0.044903 -0.071622 0.107677
6.15795 3.61590 6.21482 -0.120352 -0.065279 -0.039531
5.97031 2.21332 5.12957 -0.092763 0.061986 0.058930
4.54571 2.91458 5.93536 -0.579696 -0.287426 0.463345
7.62731 4.82567 2.95509 -0.114710 -0.064131 0.072915
-----------------------------------------------------------------------------------
total drift: 0.013404 0.000483 -0.003586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -133.8731254445 eV
energy without entropy= -133.8790436408 energy(sigma->0) = -133.87509818
d Force = 0.2336575E-01[ 0.218E-01, 0.250E-01] d Energy = 0.2340293E-01-0.372E-04
d Force = 0.1628313E+01[ 0.160E+01, 0.165E+01] d Ewald = 0.1628442E+01-0.129E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.023403 1 .order -0.023366 -0.024980 -0.021751
(g-gl).g = 0.213E+00 g.g = 0.197E+00 gl.gl = 0.851E-01
g(Force) = 0.197E+00 g(Stress)= 0.000E+00 ortho =-0.764E-03
gamma = 2.50119
trial = 0.12813
opt step = 0.51252 (harmonic = 0.99123) maximal distance =0.08022950
next E = -133.946347 (d E = -0.09662)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.3566539E-01 (-0.3274917E+00)
number of electron 50.9999992 magnetization 0.9999999
augmentation part 0.5345543 magnetization -0.0164757
free energy = -0.133908787899E+03 energy without entropy= -0.133914695234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.2500916E-02 (-0.9551575E-02)
number of electron 50.9999992 magnetization 1.0000000
augmentation part 0.5360840 magnetization -0.0169477
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9528
0.9528
free energy = -0.133911288816E+03 energy without entropy= -0.133917197578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1085705E-02 (-0.1005757E-02)
number of electron 50.9999992 magnetization 1.0000000
augmentation part 0.5357357 magnetization -0.0171462
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
0.7552 1.5181
free energy = -0.133912374521E+03 energy without entropy= -0.133918284441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2715377E-02 (-0.3241911E-03)
number of electron 50.9999992 magnetization 1.0000000
augmentation part 0.5355288 magnetization -0.0172979
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
2.0718 0.9159 0.6330
free energy = -0.133915089898E+03 energy without entropy= -0.133921001154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.8954072E-03 (-0.2823934E-04)
number of electron 50.9999992 magnetization 1.0000000
augmentation part 0.5355595 magnetization -0.0172810
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
2.1186 0.9392 0.9392 0.6160
free energy = -0.133915985305E+03 energy without entropy= -0.133921896719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2511452E-03 (-0.2637939E-04)
number of electron 50.9999992 magnetization 1.0000000
augmentation part 0.5355981 magnetization -0.0171887
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
2.3738 1.3927 1.1194 0.7898 0.6113
free energy = -0.133916236450E+03 energy without entropy= -0.133922147996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1342980E-04 (-0.6069557E-05)
number of electron 50.9999992 magnetization 1.0000000
augmentation part 0.5356244 magnetization -0.0171527
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
2.4477 1.3933 1.0156 1.0156 0.7465 0.6127
free energy = -0.133916249880E+03 energy without entropy= -0.133922161484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4937217E-04 (-0.1319304E-05)
number of electron 50.9999992 magnetization 1.0000000
augmentation part 0.5356189 magnetization -0.0171390
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
2.4857 1.5538 1.5538 1.2231 0.8320 0.7511 0.6100
free energy = -0.133916299252E+03 energy without entropy= -0.133922210865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.8044481E-04 (-0.1608088E-05)
number of electron 50.9999992 magnetization 1.0000000
augmentation part 0.5356119 magnetization -0.0171253
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
2.6091 2.0101 1.5173 1.2038 0.9143 0.7982 0.6120 0.6709
free energy = -0.133916379697E+03 energy without entropy= -0.133922291375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3600715E-04 (-0.4162687E-06)
number of electron 50.9999992 magnetization 1.0000000
augmentation part 0.5356029 magnetization -0.0171248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
2.8069 1.9961 1.9961 1.2338 1.2338 0.9193 0.7537 0.6102 0.6519
free energy = -0.133916415704E+03 energy without entropy= -0.133922327399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.4618147E-04 (-0.7007256E-06)
number of electron 50.9999992 magnetization 1.0000000
augmentation part 0.5355934 magnetization -0.0171235
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
4.1855 2.5114 2.0286 1.3006 1.3006 0.9663 0.8310 0.7242 0.6099 0.6423
free energy = -0.133916461885E+03 energy without entropy= -0.133922373567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1143210E-04 (-0.1491002E-06)
number of electron 50.9999992 magnetization 1.0000000
augmentation part 0.5355899 magnetization -0.0171235
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
4.6360 2.5817 1.8766 1.4202 1.4202 1.0078 1.0078 0.8100 0.7101 0.6115
0.6364
free energy = -0.133916473318E+03 energy without entropy= -0.133922384993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1168081E-04 (-0.1451135E-06)
number of electron 50.9999992 magnetization 1.0000000
augmentation part 0.5355906 magnetization -0.0171245
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6248
5.7070 2.6649 2.0260 1.5564 1.5564 1.1749 1.1749 0.9041 0.7868 0.6964
0.6116 0.6381
free energy = -0.133916484998E+03 energy without entropy= -0.133922396651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4705484E-05 (-0.7506654E-07)
number of electron 50.9999992 magnetization 1.0000000
augmentation part 0.5355906 magnetization -0.0171245
free energy = -0.133916489704E+03 energy without entropy= -0.133922401331E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -56.8630 2 -56.7773 3 -56.7555 4 -56.8558 5 -57.0722
6 -57.0348 7 -91.5945 8 -91.7873 9 -40.7923 10 -40.8280
11 -39.8741 12 -40.5756 13 -40.5786 14 -40.5739 15 -40.5097
16 -40.5474 17 -40.5540 18 -40.6047 19 -40.6161 20 -40.6469
21 -40.8991 22 -40.7731 23 -40.7792 24 -40.7566 25 -40.7578
26 -40.8465 27 -39.1824
E-fermi : -2.1392 XC(G=0): -2.8480 alpha+bet : -1.6057
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -16.8071 1.00000
2 -16.3055 1.00000
3 -15.7349 1.00000
4 -15.5347 1.00000
5 -15.4660 1.00000
6 -15.3792 1.00000
7 -10.8635 1.00000
8 -10.0447 1.00000
9 -9.4733 1.00000
10 -9.1783 1.00000
11 -8.9747 1.00000
12 -8.9102 1.00000
13 -8.7501 1.00000
14 -8.6802 1.00000
15 -8.5524 1.00000
16 -8.4740 1.00000
17 -8.2990 1.00000
18 -8.2169 1.00000
19 -8.0493 1.00000
20 -8.0240 1.00000
21 -6.7205 1.00000
22 -6.3026 1.00000
23 -6.1505 1.00000
24 -5.9674 1.00000
25 -5.7203 1.00000
26 -2.2955 0.98514
27 -0.2157 -0.00000
28 0.9006 -0.00000
29 0.9944 -0.00000
30 1.1286 -0.00000
31 1.1897 -0.00000
32 1.3784 -0.00000
33 1.6249 -0.00000
34 1.7669 -0.00000
35 1.9901 -0.00000
36 2.1003 -0.00000
37 2.1607 -0.00000
38 2.3394 -0.00000
39 2.3778 -0.00000
40 2.4034 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -16.8069 1.00000
2 -16.3059 1.00000
3 -15.7351 1.00000
4 -15.5349 1.00000
5 -15.4661 1.00000
6 -15.3796 1.00000
7 -10.8592 1.00000
8 -10.0481 1.00000
9 -9.4724 1.00000
10 -9.1790 1.00000
11 -8.9760 1.00000
12 -8.9226 1.00000
13 -8.7497 1.00000
14 -8.6807 1.00000
15 -8.5448 1.00000
16 -8.4693 1.00000
17 -8.2993 1.00000
18 -8.2185 1.00000
19 -8.0579 1.00000
20 -8.0244 1.00000
21 -6.7171 1.00000
22 -6.3010 1.00000
23 -6.1456 1.00000
24 -5.9671 1.00000
25 -5.7207 1.00000
26 -2.3262 1.01702
27 0.0212 -0.00000
28 0.4165 -0.00000
29 1.1543 -0.00000
30 1.1825 -0.00000
31 1.3020 -0.00000
32 1.4040 -0.00000
33 1.5377 -0.00000
34 1.6081 -0.00000
35 1.7650 -0.00000
36 2.0758 -0.00000
37 2.1887 -0.00000
38 2.2418 -0.00000
39 2.3200 -0.00000
40 2.6183 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -16.8069 1.00000
2 -16.3060 1.00000
3 -15.7351 1.00000
4 -15.5351 1.00000
5 -15.4662 1.00000
6 -15.3791 1.00000
7 -10.8639 1.00000
8 -10.0442 1.00000
9 -9.4731 1.00000
10 -9.1774 1.00000
11 -8.9735 1.00000
12 -8.9101 1.00000
13 -8.7509 1.00000
14 -8.6818 1.00000
15 -8.5528 1.00000
16 -8.4762 1.00000
17 -8.2982 1.00000
18 -8.2185 1.00000
19 -8.0505 1.00000
20 -8.0255 1.00000
21 -6.7203 1.00000
22 -6.3038 1.00000
23 -6.1493 1.00000
24 -5.9672 1.00000
25 -5.7283 1.00000
26 -2.2942 0.98336
27 0.1393 -0.00000
28 0.2218 -0.00000
29 1.0595 -0.00000
30 1.3568 -0.00000
31 1.4143 -0.00000
32 1.4834 -0.00000
33 1.6137 -0.00000
34 1.6846 -0.00000
35 1.7618 -0.00000
36 1.8832 -0.00000
37 2.0584 -0.00000
38 2.1599 -0.00000
39 2.3845 -0.00000
40 2.4308 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -16.8071 1.00000
2 -16.3057 1.00000
3 -15.7352 1.00000
4 -15.5348 1.00000
5 -15.4662 1.00000
6 -15.3794 1.00000
7 -10.8636 1.00000
8 -10.0446 1.00000
9 -9.4736 1.00000
10 -9.1789 1.00000
11 -8.9746 1.00000
12 -8.9099 1.00000
13 -8.7504 1.00000
14 -8.6802 1.00000
15 -8.5533 1.00000
16 -8.4750 1.00000
17 -8.2995 1.00000
18 -8.2172 1.00000
19 -8.0505 1.00000
20 -8.0242 1.00000
21 -6.7208 1.00000
22 -6.3044 1.00000
23 -6.1507 1.00000
24 -5.9705 1.00000
25 -5.7203 1.00000
26 -2.2958 0.98559
27 0.0677 -0.00000
28 0.3054 -0.00000
29 1.0589 -0.00000
30 1.2655 -0.00000
31 1.3939 -0.00000
32 1.4872 -0.00000
33 1.5411 -0.00000
34 1.5869 -0.00000
35 1.7465 -0.00000
36 1.8551 -0.00000
37 2.1774 -0.00000
38 2.2660 -0.00000
39 2.3617 -0.00000
40 2.5382 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -16.8067 1.00000
2 -16.3062 1.00000
3 -15.7351 1.00000
4 -15.5351 1.00000
5 -15.4662 1.00000
6 -15.3792 1.00000
7 -10.8594 1.00000
8 -10.0475 1.00000
9 -9.4717 1.00000
10 -9.1776 1.00000
11 -8.9747 1.00000
12 -8.9216 1.00000
13 -8.7499 1.00000
14 -8.6818 1.00000
15 -8.5443 1.00000
16 -8.4719 1.00000
17 -8.2979 1.00000
18 -8.2199 1.00000
19 -8.0584 1.00000
20 -8.0254 1.00000
21 -6.7164 1.00000
22 -6.3019 1.00000
23 -6.1439 1.00000
24 -5.9665 1.00000
25 -5.7284 1.00000
26 -2.3234 1.01487
27 0.3715 -0.00000
28 0.4636 -0.00000
29 0.7015 -0.00000
30 0.7338 -0.00000
31 1.3296 -0.00000
32 1.5916 -0.00000
33 1.7420 -0.00000
34 1.8172 -0.00000
35 1.8424 -0.00000
36 1.8892 -0.00000
37 2.0786 -0.00000
38 2.1521 -0.00000
39 2.2227 -0.00000
40 2.5370 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -16.8069 1.00000
2 -16.3059 1.00000
3 -15.7352 1.00000
4 -15.5350 1.00000
5 -15.4663 1.00000
6 -15.3791 1.00000
7 -10.8638 1.00000
8 -10.0438 1.00000
9 -9.4729 1.00000
10 -9.1775 1.00000
11 -8.9730 1.00000
12 -8.9094 1.00000
13 -8.7507 1.00000
14 -8.6813 1.00000
15 -8.5532 1.00000
16 -8.4769 1.00000
17 -8.2982 1.00000
18 -8.2183 1.00000
19 -8.0513 1.00000
20 -8.0251 1.00000
21 -6.7202 1.00000
22 -6.3052 1.00000
23 -6.1491 1.00000
24 -5.9699 1.00000
25 -5.7278 1.00000
26 -2.2942 0.98337
27 0.4031 -0.00000
28 0.4261 -0.00000
29 0.6564 -0.00000
30 0.7324 -0.00000
31 1.4447 -0.00000
32 1.4796 -0.00000
33 1.6282 -0.00000
34 1.7760 -0.00000
35 1.8998 -0.00000
36 1.9318 -0.00000
37 2.0284 -0.00000
38 2.2106 -0.00000
39 2.3622 -0.00000
40 2.5169 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -16.8069 1.00000
2 -16.3059 1.00000
3 -15.7352 1.00000
4 -15.5349 1.00000
5 -15.4662 1.00000
6 -15.3795 1.00000
7 -10.8592 1.00000
8 -10.0478 1.00000
9 -9.4723 1.00000
10 -9.1792 1.00000
11 -8.9753 1.00000
12 -8.9221 1.00000
13 -8.7495 1.00000
14 -8.6802 1.00000
15 -8.5456 1.00000
16 -8.4696 1.00000
17 -8.2994 1.00000
18 -8.2185 1.00000
19 -8.0586 1.00000
20 -8.0241 1.00000
21 -6.7169 1.00000
22 -6.3025 1.00000
23 -6.1454 1.00000
24 -5.9697 1.00000
25 -5.7205 1.00000
26 -2.3253 1.01635
27 0.3492 -0.00000
28 0.4743 -0.00000
29 0.6013 -0.00000
30 0.8612 -0.00000
31 1.3290 -0.00000
32 1.4861 -0.00000
33 1.6614 -0.00000
34 1.6995 -0.00000
35 1.8328 -0.00000
36 1.9847 -0.00000
37 2.0712 -0.00000
38 2.1212 -0.00000
39 2.3484 -0.00000
40 2.5325 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -16.8066 1.00000
2 -16.3061 1.00000
3 -15.7350 1.00000
4 -15.5350 1.00000
5 -15.4661 1.00000
6 -15.3791 1.00000
7 -10.8592 1.00000
8 -10.0469 1.00000
9 -9.4715 1.00000
10 -9.1776 1.00000
11 -8.9737 1.00000
12 -8.9208 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.478 17.920 0.003 -0.000 0.004 -0.009 0.001 -0.014
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.50328 9.50328 9.50328
Ewald 430.87572 470.49502 160.01015 -220.52064 82.54443 -33.09368
Hartree 799.50681 828.87042 548.23393 -181.27485 67.56666 -28.35386
E(xc) -173.70182 -174.08819 -174.06467 0.00475 -0.01750 -0.19038
Local -1663.66347 -1746.47114 -1153.33502 402.92245 -151.19645 55.55013
n-local -3.48105 -0.10038 -0.33611 -0.44795 0.34316 1.62208
augment -11.02022 -11.10966 -11.11827 -0.01261 -0.00643 -0.04819
Kinetic 613.00126 620.97039 619.48936 -0.39827 0.76279 3.20360
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.0205013 -1.9302462 -1.6173466 0.2728787 -0.0033413 -1.3102912
in kB 1.6350241 -3.0925967 -2.5912761 0.4372001 -0.0053533 -2.0993189
external PRESSURE = -1.3496162 kB Pullay stress = 0.0000000 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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55399 6.01006 4.54005 0.580735 -0.369689 -0.257476
2.51257 7.71621 5.99114 -0.010044 0.112837 0.083546
1.74084 6.32646 3.35909 0.021675 0.029847 0.061457
2.11346 4.68001 5.93755 0.009161 0.026542 0.031326
4.22877 3.47454 2.62482 0.460011 0.185006 0.096659
5.49086 3.14011 5.47927 0.238473 0.262137 -0.381103
2.73817 6.16945 4.95241 -0.293837 -0.096532 0.012917
5.20677 4.30324 4.01577 -0.352508 0.074926 0.174428
4.80879 6.71876 3.72671 -0.077238 -0.030573 0.102749
5.17787 6.30130 5.40526 -0.086008 0.045496 0.006100
6.86152 4.62120 3.30864 0.292322 0.097878 -0.138303
3.04706 7.63448 6.95139 -0.019005 0.003416 -0.023417
1.45093 7.89059 6.21043 -0.100011 0.063674 0.056217
2.90008 8.60459 5.46833 -0.010901 0.002895 0.005423
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1.87520 5.46513 2.68992 0.022369 -0.034153 -0.008652
2.03185 7.23197 2.80480 -0.008289 0.009191 -0.021404
1.06149 4.83766 6.22371 -0.003429 -0.004921 0.010698
2.68953 4.53307 6.86657 -0.029520 0.011004 -0.046925
2.15534 3.74036 5.36350 0.011949 0.041403 -0.000168
3.23330 3.21525 2.98265 -0.425059 -0.176050 -0.045143
4.75075 2.55813 2.30672 -0.095386 0.014079 -0.004083
4.14382 4.14409 1.75547 -0.065133 -0.049437 0.022589
6.15684 3.61745 6.21409 -0.063102 -0.061544 0.042865
5.96945 2.21378 5.12760 -0.050357 -0.022606 0.072934
4.53740 2.90501 5.94856 -0.267149 -0.217044 0.317024
7.61702 4.82053 2.96149 0.380940 0.067231 -0.157978
-----------------------------------------------------------------------------------
total drift: 0.010534 -0.009756 0.003858
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -133.9164897039 eV
energy without entropy= -133.9224013307 energy(sigma->0) = -133.91846025
d Force = 0.4001435E-01[ 0.148E-01, 0.653E-01] d Energy = 0.4336426E-01-0.335E-02
d Force = 0.4571502E+01[ 0.433E+01, 0.481E+01] d Ewald = 0.4576394E+01-0.489E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.3343989E-03 (-0.2872827E-01)
number of electron 50.9999999 magnetization 1.0000000
augmentation part 0.5353022 magnetization -0.0179941
free energy = -0.133916819397E+03 energy without entropy= -0.133922726051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.9331733E-04 (-0.8566555E-03)
number of electron 50.9999999 magnetization 1.0000000
augmentation part 0.5356571 magnetization -0.0180889
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
0.9473
free energy = -0.133916912715E+03 energy without entropy= -0.133922820035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.4502515E-05 (-0.7934184E-04)
number of electron 50.9999999 magnetization 1.0000000
augmentation part 0.5355610 magnetization -0.0181442
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
0.7553 1.5690
free energy = -0.133916908212E+03 energy without entropy= -0.133922815936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.3461715E-03 (-0.3137828E-04)
number of electron 50.9999999 magnetization 1.0000000
augmentation part 0.5355231 magnetization -0.0181929
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
2.0788 0.9160 0.6346
free energy = -0.133917254384E+03 energy without entropy= -0.133923162430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.9138112E-04 (-0.2717872E-05)
number of electron 50.9999999 magnetization 1.0000000
augmentation part 0.5355368 magnetization -0.0181854
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
2.1099 0.9741 0.9005 0.6178
free energy = -0.133917345765E+03 energy without entropy= -0.133923253839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2555608E-04 (-0.2311385E-05)
number of electron 50.9999999 magnetization 1.0000000
augmentation part 0.5355442 magnetization -0.0181580
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
2.3717 1.4686 1.0965 0.7793 0.6124
free energy = -0.133917371321E+03 energy without entropy= -0.133923279422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1138283E-06 (-0.6729752E-06)
number of electron 50.9999999 magnetization 1.0000000
augmentation part 0.5355442 magnetization -0.0181580
free energy = -0.133917371435E+03 energy without entropy= -0.133923279558E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -56.8539 2 -56.7742 3 -56.7552 4 -56.8511 5 -57.0663
6 -57.0292 7 -91.5844 8 -91.7719 9 -40.7806 10 -40.8153
11 -39.9771 12 -40.5765 13 -40.5771 14 -40.5741 15 -40.5114
16 -40.5459 17 -40.5545 18 -40.5994 19 -40.6119 20 -40.6399
21 -40.8660 22 -40.7728 23 -40.7784 24 -40.7568 25 -40.7576
26 -40.8128 27 -39.3138
E-fermi : -2.1133 XC(G=0): -2.8532 alpha+bet : -1.6057
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
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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
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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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spin component 2
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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band No. band energies occupation
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band No. band energies occupation
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29 0.7435 -0.00000
30 0.7868 -0.00000
31 1.5710 -0.00000
32 1.5948 -0.00000
33 1.7527 -0.00000
34 1.8213 -0.00000
35 1.9385 -0.00000
36 2.0179 -0.00000
37 2.1354 -0.00000
38 2.2894 -0.00000
39 2.5297 -0.00000
40 2.6824 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -16.7537 1.00000
2 -16.2424 1.00000
3 -15.6890 1.00000
4 -15.5230 1.00000
5 -15.4617 1.00000
6 -15.3424 1.00000
7 -10.3957 1.00000
8 -9.9578 1.00000
9 -9.3446 1.00000
10 -9.1559 1.00000
11 -8.9502 1.00000
12 -8.8836 1.00000
13 -8.7185 1.00000
14 -8.6508 1.00000
15 -8.5062 1.00000
16 -8.2942 1.00000
17 -8.2604 1.00000
18 -8.2007 1.00000
19 -8.0452 1.00000
20 -8.0207 1.00000
21 -6.6526 1.00000
22 -6.2061 1.00000
23 -6.0792 1.00000
24 -5.9601 1.00000
25 -5.6485 1.00000
26 -0.9749 -0.00000
27 0.3908 -0.00000
28 0.5355 -0.00000
29 0.6408 -0.00000
30 1.0030 -0.00000
31 1.4916 -0.00000
32 1.5600 -0.00000
33 1.6936 -0.00000
34 1.7727 -0.00000
35 1.9168 -0.00000
36 2.0354 -0.00000
37 2.1178 -0.00000
38 2.3237 -0.00000
39 2.4368 -0.00000
40 2.6175 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -16.7534 1.00000
2 -16.2426 1.00000
3 -15.6889 1.00000
4 -15.5230 1.00000
5 -15.4617 1.00000
6 -15.3420 1.00000
7 -10.3959 1.00000
8 -9.9566 1.00000
9 -9.3436 1.00000
10 -9.1543 1.00000
11 -8.9479 1.00000
12 -8.8833 1.00000
13 -8.7184 1.00000
14 -8.6528 1.00000
15 -8.5050 1.00000
16 -8.2935 1.00000
17 -8.2601 1.00000
18 -8.2019 1.00000
19 -8.0458 1.00000
20 -8.0209 1.00000
21 -6.6516 1.00000
22 -6.2070 1.00000
23 -6.0776 1.00000
24 -5.9590 1.00000
25 -5.6552 1.00000
26 -0.9676 -0.00000
27 0.7128 -0.00000
28 0.7379 -0.00000
29 0.8492 -0.00000
30 0.9383 -0.00000
31 0.9760 -0.00000
32 0.9945 -0.00000
33 1.3178 -0.00000
34 1.4506 -0.00000
35 2.1507 -0.00000
36 2.3088 -0.00000
37 2.5070 -0.00000
38 2.5646 -0.00000
39 2.6434 -0.00000
40 2.7544 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.136 13.477 0.002 -0.000 0.003 -0.007 0.001 -0.011
13.477 17.919 0.003 -0.000 0.005 -0.009 0.001 -0.014
0.002 0.003 -4.274 0.001 -0.000 8.365 -0.002 0.001
-0.000 -0.000 0.001 -4.279 -0.001 -0.002 8.374 0.002
0.003 0.005 -0.000 -0.001 -4.274 0.001 0.002 8.365
-0.007 -0.009 8.365 -0.002 0.001 -18.504 0.005 -0.001
0.001 0.001 -0.002 8.374 0.002 0.005 -18.521 -0.005
-0.011 -0.014 0.001 0.002 8.365 -0.001 -0.005 -18.504
pseudopotential strength for first ion, spin component: 2
10.132 13.472 0.002 0.000 0.003 -0.007 -0.000 -0.009
13.472 17.912 0.003 0.000 0.004 -0.010 -0.000 -0.011
0.002 0.003 -4.273 0.002 -0.002 8.365 -0.004 0.004
0.000 0.000 0.002 -4.278 -0.002 -0.004 8.374 0.004
0.003 0.004 -0.002 -0.002 -4.272 0.004 0.004 8.362
-0.007 -0.010 8.365 -0.004 0.004 -18.506 0.007 -0.007
-0.000 -0.000 -0.004 8.374 0.004 0.007 -18.523 -0.008
-0.009 -0.011 0.004 0.004 8.362 -0.007 -0.008 -18.501
total augmentation occupancy for first ion, spin component: 1
7.030 -2.945 0.204 0.024 0.151 0.029 0.003 0.025
-2.945 1.264 -0.145 -0.010 -0.134 -0.016 -0.001 -0.015
0.204 -0.145 1.539 -0.012 0.009 0.121 -0.006 0.004
0.024 -0.010 -0.012 1.567 0.003 -0.006 0.135 0.005
0.151 -0.134 0.009 0.003 1.589 0.004 0.005 0.125
0.029 -0.016 0.121 -0.006 0.004 0.010 -0.001 0.001
0.003 -0.001 -0.006 0.135 0.005 -0.001 0.012 0.001
0.025 -0.015 0.004 0.005 0.125 0.001 0.001 0.010
total augmentation occupancy for first ion, spin component: 2
-0.001 0.000 0.006 0.004 -0.008 0.001 0.000 -0.001
0.000 0.002 -0.006 -0.005 0.012 -0.000 -0.000 0.001
0.006 -0.006 0.005 0.005 -0.012 -0.000 -0.000 0.000
0.004 -0.005 0.005 0.004 -0.008 -0.000 -0.000 -0.000
-0.008 0.012 -0.012 -0.008 0.015 -0.000 -0.000 0.000
0.001 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.001 0.001 0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.50328 9.50328 9.50328
Ewald 430.56068 469.96306 159.61133 -220.05093 82.51959 -33.21347
Hartree 798.63435 828.91185 548.12355 -181.05768 67.57692 -28.30608
E(xc) -173.72064 -174.10531 -174.08265 0.00486 -0.01765 -0.18997
Local -1662.22370 -1746.06552 -1152.87579 402.30740 -151.22221 55.48822
n-local -3.52914 -0.17825 -0.39129 -0.43936 0.34323 1.62873
augment -11.02992 -11.10790 -11.11848 -0.01506 -0.00582 -0.04421
Kinetic 613.01395 621.13553 619.61851 -0.47475 0.79765 3.23159
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2088440 -1.9432526 -1.6115311 0.2744930 -0.0082844 -1.4051862
in kB 1.9367825 -3.1134352 -2.5819586 0.4397865 -0.0132731 -2.2513575
external PRESSURE = -1.2528705 kB Pullay stress = 0.0000000 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
-----------------------------------------------------------------------------------------------
-.684E+02 -.546E+02 0.506E+01 0.654E+02 0.522E+02 -.504E+01 0.371E+01 0.195E+01 -.304E+00 0.211E-02 -.124E-02 -.221E-02
0.228E+02 -.852E+02 -.608E+02 -.224E+02 0.824E+02 0.589E+02 -.455E+00 0.291E+01 0.196E+01 -.233E-02 -.783E-03 -.417E-03
0.685E+02 -.326E+02 0.780E+02 -.668E+02 0.322E+02 -.753E+02 -.169E+01 0.452E+00 -.265E+01 -.482E-02 -.735E-03 -.215E-02
0.620E+02 0.537E+02 -.685E+02 -.607E+02 -.510E+02 0.667E+02 -.127E+01 -.267E+01 0.186E+01 -.306E-02 0.670E-03 -.113E-02
0.888E-01 0.573E+02 0.846E+02 0.126E+01 -.562E+02 -.829E+02 -.961E+00 -.977E+00 -.151E+01 0.218E-02 0.208E-02 0.215E-03
-.543E+02 0.648E+02 -.553E+02 0.539E+02 -.633E+02 0.534E+02 0.487E+00 -.120E+01 0.145E+01 0.278E-02 0.233E-02 -.268E-02
0.269E+02 -.287E+02 -.133E+02 -.271E+02 0.294E+02 0.134E+02 -.499E-01 -.857E+00 -.993E-01 -.159E-02 -.873E-03 -.210E-02
-.842E+02 0.126E+02 0.354E+02 0.846E+02 -.130E+02 -.354E+02 -.811E+00 0.461E+00 0.257E+00 0.345E-02 0.986E-03 -.210E-02
-.281E+02 -.487E+02 0.451E+02 0.293E+02 0.520E+02 -.488E+02 -.125E+01 -.331E+01 0.381E+01 0.788E-03 -.369E-03 -.499E-03
-.470E+02 -.274E+02 -.464E+02 0.499E+02 0.289E+02 0.504E+02 -.298E+01 -.140E+01 -.406E+01 0.754E-03 -.216E-03 -.512E-03
-.175E+02 0.510E+00 0.976E+01 0.153E+02 -.112E+01 -.873E+01 0.227E+01 0.651E+00 -.107E+01 0.135E-02 0.360E-03 -.734E-03
-.232E+02 -.127E+02 -.614E+02 0.258E+02 0.123E+02 0.661E+02 -.257E+01 0.359E+00 -.466E+01 -.329E-04 -.199E-03 0.695E-03
0.593E+02 -.249E+02 -.231E+02 -.646E+02 0.258E+02 0.242E+02 0.521E+01 -.880E+00 -.109E+01 -.135E-02 -.128E-03 -.408E-05
-.150E+02 -.590E+02 0.154E+02 0.168E+02 0.633E+02 -.179E+02 -.188E+01 -.434E+01 0.251E+01 -.244E-03 0.228E-03 -.477E-03
0.657E+02 -.996E+01 0.358E+01 -.710E+02 0.103E+02 -.254E+01 0.528E+01 -.354E+00 -.105E+01 -.139E-02 -.332E-03 -.671E-03
0.116E+02 0.350E+02 0.503E+02 -.109E+02 -.392E+02 -.536E+02 -.616E+00 0.421E+01 0.331E+01 -.125E-02 -.339E-04 -.392E-03
-.188E+01 -.531E+02 0.444E+02 0.326E+01 0.575E+02 -.471E+02 -.138E+01 -.440E+01 0.272E+01 -.936E-03 -.199E-03 -.441E-03
0.633E+02 0.346E+01 -.276E+02 -.684E+02 -.274E+01 0.290E+02 0.511E+01 -.727E+00 -.140E+01 -.103E-02 0.114E-03 -.244E-03
-.157E+02 0.165E+02 -.628E+02 0.184E+02 -.172E+02 0.672E+02 -.275E+01 0.732E+00 -.450E+01 -.495E-03 0.201E-03 0.113E-03
0.164E+02 0.587E+02 0.140E+02 -.162E+02 -.632E+02 -.168E+02 -.154E+00 0.456E+01 0.274E+01 -.856E-03 0.236E-03 -.413E-03
0.520E+02 0.307E+02 0.217E+01 -.573E+02 -.322E+02 -.451E+00 0.501E+01 0.131E+01 -.180E+01 0.674E-04 0.474E-03 -.376E-03
-.254E+02 0.550E+02 0.313E+02 0.279E+02 -.595E+02 -.329E+02 -.256E+01 0.448E+01 0.158E+01 0.585E-03 0.767E-03 0.462E-05
0.224E+01 -.220E+02 0.604E+02 -.272E+01 0.252E+02 -.647E+02 0.404E+00 -.328E+01 0.428E+01 0.504E-03 0.138E-03 0.391E-03
-.437E+02 -.115E+02 -.486E+02 0.470E+02 0.138E+02 0.523E+02 -.329E+01 -.233E+01 -.360E+01 0.595E-03 0.230E-03 -.632E-03
-.334E+02 0.569E+02 0.754E+01 0.357E+02 -.615E+02 -.918E+01 -.237E+01 0.455E+01 0.172E+01 0.694E-03 0.786E-03 -.411E-03
0.344E+02 0.299E+02 -.372E+02 -.394E+02 -.313E+02 0.399E+02 0.483E+01 0.118E+01 -.237E+01 0.767E-03 0.417E-03 -.466E-03
-.296E+02 -.524E+01 0.186E+02 0.332E+02 0.616E+01 -.202E+02 -.297E+01 -.784E+00 0.137E+01 0.896E-03 0.246E-03 -.618E-03
-----------------------------------------------------------------------------------------------
-.229E+01 -.322E+00 0.623E+00 -.639E-13 -.622E-13 -.426E-13 0.230E+01 0.313E+00 -.605E+00 -.186E-02 0.516E-02 -.183E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55023 6.01278 4.54183 0.664864 -0.423487 -0.286021
2.51233 7.71669 5.99154 -0.026822 0.118896 0.085980
1.74083 6.32658 3.35898 0.013841 0.024495 0.063478
2.11378 4.68023 5.93753 -0.005278 0.023663 0.030832
4.22704 3.47338 2.62309 0.390817 0.188005 0.189182
5.49086 3.13823 5.48167 0.118673 0.280752 -0.389483
2.73691 6.17092 4.95312 -0.302495 -0.110228 0.007426
5.20615 4.30290 4.01619 -0.438609 0.074148 0.211227
4.80897 6.71778 3.72617 -0.087066 -0.024684 0.114910
5.17804 6.30092 5.40578 -0.101174 0.051063 -0.001195
6.87913 4.62634 3.30026 0.093495 0.041475 -0.043931
3.04706 7.63445 6.95134 -0.017162 0.003627 -0.018081
1.45073 7.89090 6.21065 -0.102871 0.069477 0.061428
2.89994 8.60451 5.46829 -0.009513 0.007903 0.004529
0.66696 6.40159 3.58372 -0.062980 0.018670 -0.013997
1.87501 5.46495 2.68995 0.026014 -0.031458 -0.003852
2.03201 7.23192 2.80475 -0.009487 0.012393 -0.023954
1.06156 4.83773 6.22354 -0.000304 -0.007165 0.013146
2.68956 4.53308 6.86670 -0.029380 0.011774 -0.047777
2.15518 3.74026 5.36346 0.015134 0.050772 0.001897
3.22885 3.21311 2.98134 -0.339602 -0.155094 -0.078188
4.75096 2.55836 2.30736 -0.090507 -0.009826 -0.021001
4.14388 4.14464 1.75594 -0.071065 -0.043081 -0.001721
6.15652 3.61790 6.21388 -0.046575 -0.060412 0.066979
5.96919 2.21392 5.12703 -0.038184 -0.047422 0.076889
4.53497 2.90221 5.95242 -0.179070 -0.197856 0.276598
7.61401 4.81903 2.96336 0.635304 0.133601 -0.275301
-----------------------------------------------------------------------------------
total drift: 0.014958 -0.004175 -0.000398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -133.9173714346 eV
energy without entropy= -133.9232795576 energy(sigma->0) = -133.91934081
d Force = 0.7766482E-03[-0.277E-02, 0.432E-02] d Energy = 0.8817308E-03-0.105E-03
d Force = 0.1245654E+01[ 0.122E+01, 0.127E+01] d Ewald = 0.1245821E+01-0.166E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------