vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.01.31 20:39:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.77 0.32 0.73 0.75
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.526 0.498 0.543- 38 2.05 40 2.08 2 2.25 41 2.28
2 0.586 0.598 0.450- 7 1.52 6 1.53 3 1.54 1 2.25
3 0.581 0.692 0.491- 13 1.10 12 1.11 2 1.54 4 1.54
4 0.660 0.699 0.556- 14 1.10 15 1.10 3 1.54 5 1.55
5 0.728 0.627 0.526- 16 1.10 17 1.10 6 1.54 4 1.55
6 0.687 0.584 0.442- 18 1.10 19 1.11 2 1.53 5 1.54
7 0.535 0.589 0.362- 22 1.10 21 1.10 20 1.11 2 1.52
8 0.513 0.520 0.747- 26 1.10 28 1.11 27 1.11 40 1.46
9 0.632 0.424 0.697- 30 1.10 29 1.11 31 1.11 40 1.45
10 0.601 0.327 0.436- 32 1.10 33 1.12 34 1.12 41 1.48
11 0.487 0.284 0.538- 36 1.10 37 1.12 35 1.12 41 1.47
12 0.591 0.739 0.434- 3 1.11
13 0.516 0.708 0.520- 3 1.10
14 0.689 0.766 0.557- 4 1.10
15 0.637 0.684 0.625- 4 1.10
16 0.794 0.655 0.512- 5 1.10
17 0.737 0.577 0.579- 5 1.10
18 0.707 0.514 0.432- 6 1.10
19 0.708 0.621 0.382- 6 1.11
20 0.562 0.638 0.314- 7 1.11
21 0.463 0.602 0.370- 7 1.10
22 0.542 0.522 0.333- 7 1.10
23 0.371 0.534 0.612- 38 0.98
24 0.353 0.467 0.451- 39 0.97
25 0.423 0.389 0.427- 39 1.03
26 0.470 0.577 0.729- 8 1.10
27 0.470 0.465 0.770- 8 1.11
28 0.554 0.542 0.805- 8 1.11
29 0.676 0.444 0.752- 9 1.11
30 0.675 0.407 0.640- 9 1.10
31 0.596 0.363 0.718- 9 1.11
32 0.627 0.381 0.393- 10 1.10
33 0.655 0.304 0.482- 10 1.12
34 0.586 0.269 0.392- 10 1.12
35 0.470 0.224 0.496- 11 1.12
36 0.425 0.304 0.571- 11 1.10
37 0.535 0.258 0.589- 11 1.12
38 0.401 0.553 0.558- 23 0.98 1 2.05
39 0.366 0.421 0.407- 24 0.97 25 1.03
40 0.572 0.497 0.674- 9 1.45 8 1.46 1 2.08
41 0.520 0.358 0.483- 11 1.47 10 1.48 1 2.28
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.525852810 0.497763990 0.543170680
0.585860180 0.598055040 0.449653690
0.581070830 0.692016780 0.490714860
0.659649590 0.698522200 0.556477900
0.727902790 0.626904510 0.525773590
0.686909200 0.583936630 0.442082330
0.535044260 0.588914350 0.362245120
0.513316850 0.520429040 0.747397370
0.631856200 0.423926410 0.696727050
0.601432930 0.327360880 0.436393900
0.487259640 0.283707140 0.537866600
0.590882220 0.739177580 0.434480260
0.516063870 0.708250760 0.520337470
0.688538840 0.765841370 0.556965400
0.637463170 0.684219070 0.624847570
0.793931290 0.655319680 0.511568930
0.737462080 0.576917960 0.578649720
0.707103220 0.514135660 0.432391660
0.708263240 0.620674170 0.381693760
0.562129250 0.637785700 0.314051810
0.463296300 0.602335190 0.369690030
0.541621250 0.522186170 0.332516280
0.371400620 0.533747670 0.612465780
0.352902130 0.466731590 0.450954220
0.423297060 0.389271850 0.426586570
0.470221860 0.576808480 0.728865830
0.470136960 0.464736290 0.770438730
0.553768720 0.541788440 0.805439430
0.676291140 0.443908320 0.752167100
0.674740640 0.406576350 0.639616050
0.596187120 0.362601620 0.717940120
0.627302430 0.380811170 0.393359990
0.655325340 0.304068920 0.482374930
0.586177870 0.268919910 0.392342640
0.469660560 0.224353810 0.495641990
0.425372280 0.304379730 0.571075430
0.534723440 0.258152420 0.589246210
0.401498390 0.552687920 0.558012590
0.365534660 0.420701640 0.407397740
0.572199140 0.496933490 0.673973350
0.520497490 0.358028530 0.483203230
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 72
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 10 26 2 2
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 12.01 1.00 16.00 14.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 102.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.35E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 82.32 555.50
Fermi-wavevector in a.u.,A,eV,Ry = 0.509938 0.963642 3.538008 0.260036
Thomas-Fermi vector in A = 1.522693
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 21
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.52585281 0.49776399 0.54317068
0.58586018 0.59805504 0.44965369
0.58107083 0.69201678 0.49071486
0.65964959 0.69852220 0.55647790
0.72790279 0.62690451 0.52577359
0.68690920 0.58393663 0.44208233
0.53504426 0.58891435 0.36224512
0.51331685 0.52042904 0.74739737
0.63185620 0.42392641 0.69672705
0.60143293 0.32736088 0.43639390
0.48725964 0.28370714 0.53786660
0.59088222 0.73917758 0.43448026
0.51606387 0.70825076 0.52033747
0.68853884 0.76584137 0.55696540
0.63746317 0.68421907 0.62484757
0.79393129 0.65531968 0.51156893
0.73746208 0.57691796 0.57864972
0.70710322 0.51413566 0.43239166
0.70826324 0.62067417 0.38169376
0.56212925 0.63778570 0.31405181
0.46329630 0.60233519 0.36969003
0.54162125 0.52218617 0.33251628
0.37140062 0.53374767 0.61246578
0.35290213 0.46673159 0.45095422
0.42329706 0.38927185 0.42658657
0.47022186 0.57680848 0.72886583
0.47013696 0.46473629 0.77043873
0.55376872 0.54178844 0.80543943
0.67629114 0.44390832 0.75216710
0.67474064 0.40657635 0.63961605
0.59618712 0.36260162 0.71794012
0.62730243 0.38081117 0.39335999
0.65532534 0.30406892 0.48237493
0.58617787 0.26891991 0.39234264
0.46966056 0.22435381 0.49564199
0.42537228 0.30437973 0.57107543
0.53472344 0.25815242 0.58924621
0.40149839 0.55268792 0.55801259
0.36553466 0.42070164 0.40739774
0.57219914 0.49693349 0.67397335
0.52049749 0.35802853 0.48320323
position of ions in cartesian coordinates (Angst):
7.88779215 7.46645985 8.14756020
8.78790270 8.97082560 6.74480535
8.71606245 10.38025170 7.36072290
9.89474385 10.47783300 8.34716850
10.91854185 9.40356765 7.88660385
10.30363800 8.75904945 6.63123495
8.02566390 8.83371525 5.43367680
7.69975275 7.80643560 11.21096055
9.47784300 6.35889615 10.45090575
9.02149395 4.91041320 6.54590850
7.30889460 4.25560710 8.06799900
8.86323330 11.08766370 6.51720390
7.74095805 10.62376140 7.80506205
10.32808260 11.48762055 8.35448100
9.56194755 10.26328605 9.37271355
11.90896935 9.82979520 7.67353395
11.06193120 8.65376940 8.67974580
10.60654830 7.71203490 6.48587490
10.62394860 9.31011255 5.72540640
8.43193875 9.56678550 4.71077715
6.94944450 9.03502785 5.54535045
8.12431875 7.83279255 4.98774420
5.57100930 8.00621505 9.18698670
5.29353195 7.00097385 6.76431330
6.34945590 5.83907775 6.39879855
7.05332790 8.65212720 10.93298745
7.05205440 6.97104435 11.55658095
8.30653080 8.12682660 12.08159145
10.14436710 6.65862480 11.28250650
10.12110960 6.09864525 9.59424075
8.94280680 5.43902430 10.76910180
9.40953645 5.71216755 5.90039985
9.82988010 4.56103380 7.23562395
8.79266805 4.03379865 5.88513960
7.04490840 3.36530715 7.43462985
6.38058420 4.56569595 8.56613145
8.02085160 3.87228630 8.83869315
6.02247585 8.29031880 8.37018885
5.48301990 6.31052460 6.11096610
8.58298710 7.45400235 10.10960025
7.80746235 5.37042795 7.24804845
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 240715. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5243. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23695. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 102.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2764
Maximum index for augmentation-charges 2182 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6130361E+03 (-0.2980668E+04)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -11781.95239717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.32968943
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = -0.04165349
eigenvalues EBANDS = -884.86041430
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.03614937 eV
energy without entropy = 613.07780286 energy(sigma->0) = 613.05003386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.6240820E+03 (-0.5932000E+03)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -11781.95239717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.32968943
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1508.99561997
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.04580699 eV
energy without entropy = -11.05740280 energy(sigma->0) = -11.04967226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2151342E+03 (-0.2137832E+03)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -11781.95239717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.32968943
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1724.12986018
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -226.18004720 eV
energy without entropy = -226.19164301 energy(sigma->0) = -226.18391247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1693711E+02 (-0.1686343E+02)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -11781.95239717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.32968943
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01164507
eigenvalues EBANDS = -1741.06702307
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243.11716084 eV
energy without entropy = -243.12880591 energy(sigma->0) = -243.12104253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5828802E+00 (-0.5823634E+00)
number of electron 102.0000046 magnetization
augmentation part 11.4704527 magnetization
Broyden mixing:
rms(total) = 0.25521E+01 rms(broyden)= 0.25505E+01
rms(prec ) = 0.30180E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -11781.95239717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.32968943
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01170428
eigenvalues EBANDS = -1741.64996245
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243.70004101 eV
energy without entropy = -243.71174529 energy(sigma->0) = -243.70394244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.2101257E+02 (-0.4680572E+01)
number of electron 102.0000034 magnetization
augmentation part 10.8149871 magnetization
Broyden mixing:
rms(total) = 0.12527E+01 rms(broyden)= 0.12522E+01
rms(prec ) = 0.14089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
1.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -11970.01970176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.87536095
PAW double counting = 5325.53955665 -5373.68873540
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1544.10170701
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.68747288 eV
energy without entropy = -222.69906920 energy(sigma->0) = -222.69133832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2859005E+01 (-0.9444160E+00)
number of electron 102.0000034 magnetization
augmentation part 10.6911890 magnetization
Broyden mixing:
rms(total) = 0.67896E+00 rms(broyden)= 0.67883E+00
rms(prec ) = 0.74365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6070
1.2135 2.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12064.84426034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.11982523
PAW double counting = 6827.40260367 -6877.48594312
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -1449.72844716
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.82846824 eV
energy without entropy = -219.84006433 energy(sigma->0) = -219.83233361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.8115336E+00 (-0.1322183E+00)
number of electron 102.0000035 magnetization
augmentation part 10.6881292 magnetization
Broyden mixing:
rms(total) = 0.16213E+00 rms(broyden)= 0.16205E+00
rms(prec ) = 0.21363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
2.2830 1.1828 1.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12120.89338117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25718487
PAW double counting = 8052.14570815 -8104.33065473
entropy T*S EENTRO = 0.01159969
eigenvalues EBANDS = -1393.90354884
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.01693465 eV
energy without entropy = -219.02853434 energy(sigma->0) = -219.02080121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1348072E+00 (-0.2591469E-01)
number of electron 102.0000034 magnetization
augmentation part 10.6547404 magnetization
Broyden mixing:
rms(total) = 0.66685E-01 rms(broyden)= 0.66636E-01
rms(prec ) = 0.11242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
2.1912 1.7925 1.0235 1.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12149.64330331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.44689380
PAW double counting = 8334.52624950 -8386.90558477
entropy T*S EENTRO = 0.01159828
eigenvalues EBANDS = -1366.01413834
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.88212747 eV
energy without entropy = -218.89372575 energy(sigma->0) = -218.88599356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3432786E-01 (-0.4838094E-02)
number of electron 102.0000034 magnetization
augmentation part 10.6621176 magnetization
Broyden mixing:
rms(total) = 0.32898E-01 rms(broyden)= 0.32884E-01
rms(prec ) = 0.74067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
2.1137 2.1137 1.0796 1.0796 1.2249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12162.35284656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.58020679
PAW double counting = 8327.12249705 -8379.50515691
entropy T*S EENTRO = 0.01159873
eigenvalues EBANDS = -1353.40025608
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.84779961 eV
energy without entropy = -218.85939834 energy(sigma->0) = -218.85166586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1775852E-01 (-0.2610176E-02)
number of electron 102.0000034 magnetization
augmentation part 10.6637408 magnetization
Broyden mixing:
rms(total) = 0.19847E-01 rms(broyden)= 0.19842E-01
rms(prec ) = 0.47117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5893
2.5733 2.5733 1.1824 1.1824 1.0120 1.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12178.87688943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.84260693
PAW double counting = 8298.29489061 -8350.57428468
entropy T*S EENTRO = 0.01159986
eigenvalues EBANDS = -1337.22412175
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.83004109 eV
energy without entropy = -218.84164095 energy(sigma->0) = -218.83390771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2600855E-02 (-0.1090280E-02)
number of electron 102.0000034 magnetization
augmentation part 10.6613175 magnetization
Broyden mixing:
rms(total) = 0.14320E-01 rms(broyden)= 0.14315E-01
rms(prec ) = 0.29367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
3.2664 2.5386 1.6789 1.3440 1.1047 1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12191.44932279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.99960886
PAW double counting = 8272.40272114 -8324.55552796
entropy T*S EENTRO = 0.01159989
eigenvalues EBANDS = -1324.93267676
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.82744024 eV
energy without entropy = -218.83904013 energy(sigma->0) = -218.83130687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1130237E-01 (-0.8403600E-03)
number of electron 102.0000034 magnetization
augmentation part 10.6587009 magnetization
Broyden mixing:
rms(total) = 0.92477E-02 rms(broyden)= 0.92419E-02
rms(prec ) = 0.16107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7755
4.1353 2.5355 2.1945 1.3120 1.0382 1.0382 0.9751 0.9751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12201.12649314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.09994201
PAW double counting = 8264.84962870 -8316.91925326
entropy T*S EENTRO = 0.01160021
eigenvalues EBANDS = -1315.45032451
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.83874261 eV
energy without entropy = -218.85034282 energy(sigma->0) = -218.84260935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1053533E-01 (-0.1906349E-03)
number of electron 102.0000034 magnetization
augmentation part 10.6601481 magnetization
Broyden mixing:
rms(total) = 0.48441E-02 rms(broyden)= 0.48400E-02
rms(prec ) = 0.93875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8469
5.1382 2.5511 2.3440 1.3895 1.0794 0.9865 0.9865 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12203.49605233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.08030711
PAW double counting = 8264.98678849 -8317.05388383
entropy T*S EENTRO = 0.01160049
eigenvalues EBANDS = -1313.07419524
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.84927794 eV
energy without entropy = -218.86087842 energy(sigma->0) = -218.85314476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7679046E-02 (-0.6754224E-04)
number of electron 102.0000034 magnetization
augmentation part 10.6603923 magnetization
Broyden mixing:
rms(total) = 0.31860E-02 rms(broyden)= 0.31854E-02
rms(prec ) = 0.61155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9828
6.2793 2.8874 2.2677 1.9708 1.2987 1.0744 1.0744 0.9747 1.0000 1.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12204.87148055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.07214111
PAW double counting = 8267.65587757 -8319.72374891
entropy T*S EENTRO = 0.01160042
eigenvalues EBANDS = -1311.69750401
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.85695698 eV
energy without entropy = -218.86855740 energy(sigma->0) = -218.86082379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7266413E-02 (-0.7543394E-04)
number of electron 102.0000034 magnetization
augmentation part 10.6600821 magnetization
Broyden mixing:
rms(total) = 0.16954E-02 rms(broyden)= 0.16943E-02
rms(prec ) = 0.32776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0361
6.9226 3.3224 2.3230 2.1695 1.2800 1.2800 1.0805 1.0805 0.9509 0.9937
0.9937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12205.42774214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.05538654
PAW double counting = 8269.98158112 -8322.06108439
entropy T*S EENTRO = 0.01160035
eigenvalues EBANDS = -1311.12012224
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.86422339 eV
energy without entropy = -218.87582375 energy(sigma->0) = -218.86809018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3107621E-02 (-0.2585518E-04)
number of electron 102.0000034 magnetization
augmentation part 10.6602117 magnetization
Broyden mixing:
rms(total) = 0.10051E-02 rms(broyden)= 0.10048E-02
rms(prec ) = 0.18955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1070
7.5236 3.8018 2.3413 2.3413 1.8026 1.3360 1.0709 1.0709 0.9996 0.9996
0.9985 0.9985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12205.50561239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04845924
PAW double counting = 8271.39114634 -8323.47848576
entropy T*S EENTRO = 0.01160038
eigenvalues EBANDS = -1311.03059620
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.86733102 eV
energy without entropy = -218.87893139 energy(sigma->0) = -218.87119781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1492067E-02 (-0.1124076E-04)
number of electron 102.0000034 magnetization
augmentation part 10.6601807 magnetization
Broyden mixing:
rms(total) = 0.61532E-03 rms(broyden)= 0.61507E-03
rms(prec ) = 0.10960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1412
7.7931 4.3887 2.5308 2.5308 1.7374 1.0886 1.0886 1.2992 1.2992 1.1349
0.9342 1.0052 1.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12205.54798558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04678001
PAW double counting = 8270.37889775 -8322.46239441
entropy T*S EENTRO = 0.01160037
eigenvalues EBANDS = -1310.99187860
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.86882308 eV
energy without entropy = -218.88042345 energy(sigma->0) = -218.87268987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5403176E-03 (-0.2756873E-05)
number of electron 102.0000034 magnetization
augmentation part 10.6600117 magnetization
Broyden mixing:
rms(total) = 0.45724E-03 rms(broyden)= 0.45666E-03
rms(prec ) = 0.73283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1653
8.0017 4.8993 2.7620 2.5188 1.8370 1.8370 1.0570 1.0570 1.2662 0.9176
1.0153 1.0153 1.0651 1.0651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12205.57634539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04722959
PAW double counting = 8270.09365699 -8322.17622081
entropy T*S EENTRO = 0.01160036
eigenvalues EBANDS = -1310.96544153
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.86936340 eV
energy without entropy = -218.88096376 energy(sigma->0) = -218.87323019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2551932E-03 (-0.9804631E-06)
number of electron 102.0000034 magnetization
augmentation part 10.6600498 magnetization
Broyden mixing:
rms(total) = 0.23482E-03 rms(broyden)= 0.23467E-03
rms(prec ) = 0.40641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1691
8.0327 5.4713 2.9441 2.4942 2.1907 1.6766 1.0724 1.0724 1.1966 1.1966
1.2254 1.0024 1.0024 0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12205.57423582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04657671
PAW double counting = 8270.00926406 -8322.09169334
entropy T*S EENTRO = 0.01160036
eigenvalues EBANDS = -1310.96728794
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.86961859 eV
energy without entropy = -218.88121895 energy(sigma->0) = -218.87348538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1002645E-03 (-0.4070464E-06)
number of electron 102.0000034 magnetization
augmentation part 10.6600660 magnetization
Broyden mixing:
rms(total) = 0.15506E-03 rms(broyden)= 0.15476E-03
rms(prec ) = 0.26539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1992
8.2091 5.8038 3.3224 2.5753 2.3111 1.6473 1.4988 1.4988 1.0742 1.0742
1.1331 1.1331 1.0033 1.0033 0.9498 0.9498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12205.58150199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04661954
PAW double counting = 8270.05874761 -8322.14119585
entropy T*S EENTRO = 0.01160037
eigenvalues EBANDS = -1310.96014592
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.86971886 eV
energy without entropy = -218.88131923 energy(sigma->0) = -218.87358565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.6052422E-04 (-0.3096009E-06)
number of electron 102.0000034 magnetization
augmentation part 10.6600559 magnetization
Broyden mixing:
rms(total) = 0.80768E-04 rms(broyden)= 0.80686E-04
rms(prec ) = 0.14152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2190
8.3204 6.1841 3.7956 2.5279 2.5279 1.8849 1.6489 1.0748 1.0748 1.2523
1.2523 1.1095 1.1095 0.9266 1.0067 1.0131 1.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12205.59151360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04644348
PAW double counting = 8270.05603771 -8322.13897811
entropy T*S EENTRO = 0.01160037
eigenvalues EBANDS = -1310.94952662
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.86977938 eV
energy without entropy = -218.88137975 energy(sigma->0) = -218.87364617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1664465E-04 (-0.1176168E-06)
number of electron 102.0000034 magnetization
augmentation part 10.6600616 magnetization
Broyden mixing:
rms(total) = 0.47251E-04 rms(broyden)= 0.47221E-04
rms(prec ) = 0.90245E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2261
8.4019 6.5542 4.2054 2.7694 2.4550 2.0535 1.6651 1.2779 1.2779 1.0855
1.0855 1.1544 1.1544 1.0281 1.0281 0.9248 0.9748 0.9748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12205.59920283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04641833
PAW double counting = 8270.09538288 -8322.17841153
entropy T*S EENTRO = 0.01160037
eigenvalues EBANDS = -1310.94174063
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.86979603 eV
energy without entropy = -218.88139639 energy(sigma->0) = -218.87366282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8448399E-05 (-0.5269596E-07)
number of electron 102.0000034 magnetization
augmentation part 10.6600616 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7889.15782455
-Hartree energ DENC = -12205.60298261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04640506
PAW double counting = 8270.09297939 -8322.17596211
entropy T*S EENTRO = 0.01160037
eigenvalues EBANDS = -1310.93800195
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.86980448 eV
energy without entropy = -218.88140484 energy(sigma->0) = -218.87367126
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-110.9787 2 -58.8591 3 -58.1914 4 -58.0071 5 -58.0732
6 -58.2903 7 -58.0138 8 -58.7080 9 -58.7503 10 -58.7120
11 -58.5991 12 -41.3093 13 -41.2889 14 -41.1905 15 -41.0842
16 -41.2327 17 -41.1917 18 -41.5317 19 -41.3759 20 -41.2958
21 -41.1668 22 -41.2658 23 -43.8145 24 -42.5945 25 -41.5727
26 -41.5710 27 -41.2872 28 -41.3895 29 -41.3967 30 -41.7003
31 -41.2988 32 -41.5837 33 -41.2602 34 -41.2878 35 -41.1912
36 -41.3982 37 -41.1727 38 -79.4990 39 -78.3932 40 -72.6383
41 -72.6781
E-fermi : -4.2174 XC(G=0): -1.2978 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7285 2.00000
2 -25.4874 2.00000
3 -25.4088 2.00000
4 -25.3707 2.00000
5 -25.3379 2.00000
6 -23.1557 2.00000
7 -22.8868 2.00000
8 -21.6385 2.00000
9 -21.4030 2.00000
10 -20.6247 2.00000
11 -18.1147 2.00000
12 -17.2473 2.00000
13 -17.0513 2.00000
14 -16.7936 2.00000
15 -15.7710 2.00000
16 -14.7033 2.00000
17 -14.4122 2.00000
18 -13.5444 2.00000
19 -13.1310 2.00000
20 -12.2037 2.00000
21 -11.3769 2.00000
22 -11.2832 2.00000
23 -11.1382 2.00000
24 -10.9522 2.00000
25 -10.7675 2.00000
26 -10.5224 2.00000
27 -10.4752 2.00000
28 -10.3410 2.00000
29 -10.1866 2.00000
30 -9.9496 2.00000
31 -9.8446 2.00000
32 -9.4414 2.00000
33 -9.0572 2.00000
34 -8.8996 2.00000
35 -8.7826 2.00000
36 -8.6037 2.00000
37 -8.5438 2.00000
38 -8.2713 2.00000
39 -7.9486 2.00000
40 -7.8993 2.00000
41 -7.8203 2.00000
42 -7.7784 2.00000
43 -7.4307 2.00000
44 -7.1669 2.00000
45 -7.1001 2.00000
46 -6.9050 2.00000
47 -6.3864 2.00000
48 -6.0161 2.00000
49 -5.2603 2.00000
50 -4.9196 2.00001
51 -4.3858 1.99999
52 -1.8913 -0.00000
53 -0.6024 -0.00000
54 -0.4276 -0.00000
55 0.0623 -0.00000
56 0.1858 -0.00000
57 0.2805 -0.00000
58 0.4428 -0.00000
59 0.4698 -0.00000
60 0.5809 -0.00000
61 0.7060 -0.00000
62 0.7988 -0.00000
63 0.8238 -0.00000
64 0.9609 -0.00000
65 0.9741 -0.00000
66 1.0964 -0.00000
67 1.1873 0.00000
68 1.2150 0.00000
69 1.2901 0.00000
70 1.3409 0.00000
71 1.3634 0.00000
72 1.4296 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-0.020 -25.014 -0.020 0.007 0.020 0.009 7.557 0.009
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total augmentation occupancy for first ion, spin component: 1
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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 13.24078 13.24078 13.24078
Ewald 2015.28762 3231.76140 2642.10197 511.13317 13.72651 220.61871
Hartree 3475.04364 4677.46256 4053.09714 579.91525 -11.87620 258.90231
E(xc) -403.69070 -403.99884 -403.70151 -0.57704 0.05060 -0.19337
Local -6609.84051 -9033.76037 -7812.29880 -1111.09341 -2.57092 -501.87855
n-local -122.70082 -123.05512 -120.01268 -2.77280 -0.83033 -2.63577
augment 196.58945 197.07377 195.86696 0.80810 0.62757 1.41257
Kinetic 1430.23294 1430.54513 1426.29439 23.10171 -0.22859 23.75487
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8375931 -10.7306971 -5.4117581 0.5149777 -1.1013551 -0.0192267
in kB -2.7712176 -5.0940681 -2.5690655 0.2444698 -0.5228344 -0.0091273
external PRESSURE = -3.4781170 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.546E+02 0.691E+02 -.340E+02 -.500E+02 -.664E+02 0.325E+02 -.480E+01 -.311E+01 0.138E+01 0.291E-03 0.626E-04 0.314E-05
-.138E+02 -.808E+02 0.130E+03 0.140E+02 0.813E+02 -.130E+03 -.162E+00 -.624E+00 0.308E+00 0.779E-04 0.531E-04 0.147E-03
0.609E+02 -.270E+03 0.319E+02 -.613E+02 0.270E+03 -.313E+02 0.276E+00 -.414E+00 -.651E+00 0.276E-03 -.179E-03 0.955E-04
-.103E+03 -.228E+03 -.119E+03 0.103E+03 0.228E+03 0.120E+03 -.165E+00 -.152E+00 -.406E+00 0.596E-04 -.314E-03 -.192E-03
-.265E+03 -.637E+02 -.468E+02 0.265E+03 0.640E+02 0.471E+02 -.220E+00 -.333E+00 -.317E+00 -.278E-03 0.103E-03 -.412E-06
-.225E+03 0.102E+02 0.162E+03 0.225E+03 -.103E+02 -.162E+03 -.265E+00 0.598E-01 -.310E+00 -.231E-04 0.221E-03 0.237E-03
0.671E+02 -.706E+02 0.266E+03 -.678E+02 0.706E+02 -.267E+03 0.624E+00 0.319E-01 0.415E+00 0.236E-04 0.165E-04 0.687E-04
0.102E+03 -.563E+02 -.273E+03 -.104E+03 0.569E+02 0.275E+03 0.179E+01 -.575E+00 -.260E+01 0.526E-04 -.197E-04 -.147E-03
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-.165E+03 0.177E+03 0.151E+03 0.167E+03 -.178E+03 -.153E+03 -.218E+01 0.117E+01 0.119E+01 -.270E-04 -.143E-05 0.769E-04
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-.248E+01 -.887E+02 0.582E+02 0.311E+01 0.921E+02 -.621E+02 -.647E+00 -.342E+01 0.400E+01 0.305E-04 -.372E-04 0.730E-05
0.663E+02 -.716E+02 -.215E+02 -.713E+02 0.728E+02 0.238E+02 0.496E+01 -.126E+01 -.223E+01 0.451E-05 -.309E-04 0.192E-04
-.413E+02 -.917E+02 -.152E+02 0.435E+02 0.968E+02 0.153E+02 -.217E+01 -.507E+01 -.824E-01 -.136E-04 -.955E-04 -.191E-04
-.379E+01 -.377E+02 -.833E+02 0.212E+01 0.366E+02 0.885E+02 0.165E+01 0.107E+01 -.519E+01 0.150E-04 -.377E-04 -.550E-04
-.957E+02 -.363E+02 0.815E+01 0.101E+03 0.384E+02 -.918E+01 -.499E+01 -.213E+01 0.104E+01 -.769E-04 -.192E-04 0.105E-04
-.661E+02 0.265E+02 -.545E+02 0.669E+02 -.302E+02 0.585E+02 -.758E+00 0.370E+01 -.399E+01 -.385E-04 0.387E-04 -.254E-04
-.675E+02 0.575E+02 0.385E+02 0.691E+02 -.627E+02 -.393E+02 -.157E+01 0.521E+01 0.769E+00 0.112E-05 0.359E-05 0.188E-04
-.586E+02 -.363E+02 0.831E+02 0.603E+02 0.389E+02 -.875E+02 -.158E+01 -.262E+01 0.440E+01 -.308E-05 0.250E-04 0.198E-04
-.116E+02 -.536E+02 0.862E+02 0.135E+02 0.571E+02 -.898E+02 -.190E+01 -.351E+01 0.353E+01 0.992E-05 0.600E-05 0.129E-04
0.768E+02 -.359E+02 0.464E+02 -.822E+02 0.369E+02 -.459E+02 0.546E+01 -.971E+00 -.482E+00 0.850E-05 0.525E-07 0.231E-04
-.607E+00 0.411E+02 0.832E+02 0.988E+00 -.461E+02 -.855E+02 -.392E+00 0.499E+01 0.231E+01 0.800E-05 0.919E-05 0.274E-04
0.101E+03 0.792E+01 -.919E+02 -.105E+03 -.102E+02 0.985E+02 0.391E+01 0.220E+01 -.669E+01 -.424E-04 -.123E-05 0.732E-04
0.790E+02 -.488E+02 -.244E+02 -.808E+02 0.550E+02 0.302E+02 0.187E+01 -.602E+01 -.547E+01 0.234E-04 -.861E-05 0.141E-04
-.646E+01 0.584E+02 0.282E+02 0.111E+02 -.609E+02 -.267E+02 -.540E+01 0.315E+01 -.153E+01 -.481E-05 0.205E-04 0.269E-04
0.544E+02 -.635E+02 -.423E+02 -.577E+02 0.678E+02 0.409E+02 0.326E+01 -.432E+01 0.134E+01 -.118E-04 0.393E-05 -.837E-05
0.551E+02 0.433E+02 -.667E+02 -.582E+02 -.473E+02 0.684E+02 0.309E+01 0.396E+01 -.169E+01 0.120E-04 0.211E-04 -.450E-04
-.225E+02 -.286E+02 -.902E+02 0.254E+02 0.302E+02 0.944E+02 -.292E+01 -.159E+01 -.424E+01 -.260E-08 -.182E-06 -.485E-04
-.661E+02 0.435E+01 -.758E+02 0.694E+02 -.292E+01 0.798E+02 -.329E+01 -.145E+01 -.405E+01 -.379E-05 -.682E-05 -.257E-04
-.780E+02 0.445E+02 0.828E+01 0.813E+02 -.459E+02 -.124E+02 -.328E+01 0.136E+01 0.418E+01 -.864E-05 0.113E-04 0.258E-04
0.462E+01 0.797E+02 -.550E+02 -.711E+01 -.841E+02 0.565E+02 0.255E+01 0.443E+01 -.154E+01 0.186E-04 0.341E-04 -.134E-04
-.511E+02 -.175E+01 0.712E+02 0.532E+02 0.570E+01 -.745E+02 -.195E+01 -.399E+01 0.332E+01 0.749E-05 0.834E-06 -.898E-06
-.756E+02 0.549E+02 -.153E+02 0.793E+02 -.564E+02 0.183E+02 -.378E+01 0.168E+01 -.318E+01 -.440E-05 0.859E-05 0.817E-05
-.968E+01 0.757E+02 0.624E+02 0.857E+01 -.794E+02 -.652E+02 0.100E+01 0.407E+01 0.311E+01 0.133E-04 0.484E-05 0.251E-05
0.295E+02 0.881E+02 0.265E+02 -.307E+02 -.917E+02 -.293E+02 0.128E+01 0.414E+01 0.284E+01 0.832E-05 0.463E-04 0.225E-04
0.756E+02 0.348E+02 -.436E+02 -.804E+02 -.334E+02 0.463E+02 0.478E+01 -.152E+01 -.249E+01 0.101E-04 0.104E-04 0.773E-06
-.270E+02 0.694E+02 -.549E+02 0.302E+02 -.711E+02 0.584E+02 -.329E+01 0.186E+01 -.362E+01 -.134E-04 0.386E-04 -.150E-04
0.437E+03 -.209E+03 -.553E+02 -.438E+03 0.231E+03 0.250E+02 0.152E+01 -.219E+02 0.302E+02 -.159E-04 0.685E-04 0.963E-04
0.313E+03 0.103E+03 0.245E+03 -.333E+03 -.116E+03 -.281E+03 0.205E+02 0.121E+02 0.352E+02 0.897E-04 0.236E-04 0.195E-03
-.907E+02 -.407E+02 -.234E+03 0.982E+02 0.556E+02 0.225E+03 -.744E+01 -.149E+02 0.944E+01 0.190E-05 -.772E-04 0.479E-04
0.394E+02 0.183E+03 0.103E+03 -.524E+02 -.170E+03 -.112E+03 0.134E+02 -.132E+02 0.940E+01 0.248E-04 -.603E-04 0.167E-03
-----------------------------------------------------------------------------------------------
-.180E+02 0.333E+02 -.649E+02 -.639E-13 0.398E-12 -.568E-13 0.180E+02 -.333E+02 0.649E+02 0.508E-03 0.126E-03 0.856E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.88779 7.46646 8.14756 -0.248751 -0.396931 -0.128448
8.78790 8.97083 6.74481 -0.024250 -0.151668 0.054932
8.71606 10.38025 7.36072 -0.072242 -0.073999 -0.000469
9.89474 10.47783 8.34717 -0.004272 0.000747 0.013399
10.91854 9.40357 7.88660 0.020042 -0.004113 -0.006802
10.30364 8.75905 6.63123 0.035880 -0.023210 -0.060667
8.02566 8.83372 5.43368 -0.022881 -0.003078 -0.097616
7.69975 7.80644 11.21096 0.009931 0.017184 -0.051512
9.47784 6.35890 10.45091 0.016319 -0.009014 0.026729
9.02149 4.91041 6.54591 -0.058520 0.052626 0.023479
7.30889 4.25561 8.06800 -0.197234 -0.008253 0.177407
8.86323 11.08766 6.51720 -0.017230 -0.056911 0.067654
7.74096 10.62376 7.80506 -0.024942 -0.000131 0.021048
10.32808 11.48762 8.35448 -0.003411 0.010911 0.004884
9.56195 10.26329 9.37271 -0.014576 0.003498 0.018190
11.90897 9.82980 7.67353 0.004234 -0.003993 0.004818
11.06193 8.65377 8.67975 -0.006804 -0.006336 -0.000207
10.60655 7.71203 6.48587 0.036587 -0.006120 -0.037238
10.62395 9.31011 5.72541 0.054187 -0.014681 0.000085
8.43194 9.56679 4.71078 -0.006934 -0.017769 0.001093
6.94944 9.03503 5.54535 0.043944 -0.018804 0.016671
8.12432 7.83279 4.98774 -0.011876 0.017095 -0.012502
5.57101 8.00622 9.18699 0.066937 -0.032840 -0.068220
5.29353 7.00097 6.76431 0.084023 0.186332 0.347650
6.34946 5.83908 6.39880 -0.760236 0.660686 -0.086208
7.05333 8.65213 10.93299 -0.000140 0.005386 0.006456
7.05205 6.97104 11.55658 0.025666 0.004553 0.002571
8.30653 8.12683 12.08159 -0.031301 -0.018658 -0.037416
10.14437 6.65862 11.28251 -0.003556 -0.018503 0.009984
10.12111 6.09865 9.59424 -0.002270 -0.021059 0.030338
8.94281 5.43902 10.76910 0.059383 -0.022787 0.014657
9.40954 5.71217 5.90040 0.108266 -0.037611 0.005361
9.82988 4.56103 7.23562 -0.143822 0.187264 -0.157040
8.79267 4.03380 5.88514 -0.105151 0.383398 0.268218
7.04491 3.36531 7.43463 0.166399 0.539914 0.060981
6.38058 4.56570 8.56613 -0.059060 -0.061661 0.132820
8.02085 3.87229 8.83869 -0.064546 0.227367 -0.152551
6.02248 8.29032 8.37019 0.236232 -0.313071 -0.094300
5.48302 6.31052 6.11097 0.479982 -0.708401 -0.416069
8.58299 7.45400 10.10960 0.020240 -0.104963 -0.085996
7.80746 5.37043 7.24805 0.415754 -0.162394 0.183838
-----------------------------------------------------------------------------------
total drift: 0.003434 0.005390 0.009499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -218.8698044752 eV
energy without entropy= -218.8814048426 energy(sigma->0) = -218.87367126
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.957 0.916 10.022 11.895
2 0.670 1.391 0.030 2.091
3 0.673 1.477 0.030 2.179
4 0.668 1.481 0.029 2.178
5 0.669 1.480 0.029 2.177
6 0.673 1.479 0.030 2.183
7 0.673 1.500 0.026 2.199
8 0.669 1.474 0.035 2.178
9 0.670 1.474 0.035 2.179
10 0.669 1.459 0.033 2.160
11 0.669 1.462 0.034 2.164
12 0.164 0.002 0.000 0.166
13 0.165 0.002 0.000 0.167
14 0.166 0.002 0.000 0.169
15 0.166 0.002 0.000 0.169
16 0.166 0.002 0.000 0.168
17 0.166 0.002 0.000 0.169
18 0.166 0.002 0.000 0.169
19 0.165 0.002 0.000 0.167
20 0.163 0.002 0.000 0.166
21 0.164 0.002 0.000 0.166
22 0.165 0.002 0.000 0.167
23 0.156 0.006 0.000 0.162
24 0.157 0.006 0.000 0.163
25 0.138 0.005 0.000 0.143
26 0.166 0.002 0.000 0.168
27 0.165 0.002 0.000 0.167
28 0.164 0.002 0.000 0.166
29 0.165 0.002 0.000 0.167
30 0.166 0.002 0.000 0.168
31 0.165 0.002 0.000 0.167
32 0.166 0.002 0.000 0.169
33 0.164 0.002 0.000 0.166
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.166 0.002 0.000 0.169
37 0.164 0.002 0.000 0.166
38 1.259 2.860 0.009 4.128
39 1.247 2.927 0.013 4.188
40 0.965 2.133 0.021 3.120
41 0.978 2.079 0.020 3.077
--------------------------------------------------
tot 16.35 25.66 10.40 52.41
total amount of memory used by VASP MPI-rank0 240715. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5243. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23695. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 166.204
User time (sec): 151.424
System time (sec): 14.781
Elapsed time (sec): 167.398
Maximum memory used (kb): 807796.
Average memory used (kb): N/A
Minor page faults: 251093
Major page faults: 0
Voluntary context switches: 5966