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 21:17:37
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 = 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
NPAR = 4
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 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
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
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!!)
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 0.462 0.482 0.555- 26 1.80 25 1.88 24 1.94 27 2.39
2 0.592 0.590 0.424- 7 1.52 3 1.53 6 1.53
3 0.586 0.682 0.467- 9 1.07 8 1.07 2 1.53 4 1.53
4 0.658 0.685 0.540- 11 1.08 10 1.08 3 1.53 5 1.55
5 0.721 0.605 0.522- 13 1.09 12 1.09 6 1.53 4 1.55
6 0.692 0.568 0.432- 14 1.09 15 1.10 5 1.53 2 1.53
7 0.554 0.584 0.330- 18 1.09 16 1.09 17 1.09 2 1.52
8 0.600 0.731 0.417- 3 1.07
9 0.521 0.696 0.492- 3 1.07
10 0.693 0.748 0.537- 4 1.08
11 0.629 0.681 0.605- 4 1.08
12 0.790 0.624 0.522- 5 1.09
13 0.712 0.555 0.574- 5 1.09
14 0.707 0.497 0.424- 6 1.09
15 0.727 0.602 0.378- 6 1.10
16 0.589 0.630 0.287- 7 1.09
17 0.483 0.601 0.328- 7 1.09
18 0.560 0.517 0.303- 7 1.09
19 0.396 0.373 0.471- 24 0.73
20 0.338 0.508 0.652- 25 0.65
21 0.533 0.441 0.679- 26 0.80
22 0.383 0.510 0.436- 27 1.23
23 0.346 0.544 0.507- 27 0.97
24 0.434 0.367 0.502- 19 0.73 1 1.94
25 0.362 0.523 0.620- 20 0.65 1 1.88
26 0.544 0.478 0.642- 21 0.80 1 1.80
27 0.320 0.490 0.484- 23 0.97 22 1.23 1 2.39
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)
0.461537000 0.481574340 0.555291760
0.592311620 0.589829930 0.423956490
0.586384810 0.681692400 0.467308210
0.657771980 0.685185420 0.539851100
0.720505670 0.605156650 0.522345680
0.691866780 0.567732170 0.431937440
0.553702730 0.583629110 0.330475620
0.600022300 0.730575730 0.417249060
0.521299040 0.696037690 0.492244120
0.692831170 0.747961880 0.537327200
0.628559010 0.680571320 0.605321530
0.790414470 0.624238140 0.522335420
0.711713760 0.555277050 0.573989220
0.706624070 0.496894600 0.424248070
0.726843260 0.602450000 0.377976400
0.589450420 0.629511090 0.286515080
0.482972660 0.601427050 0.328165960
0.559978190 0.516734010 0.302651480
0.396485820 0.373295370 0.470541760
0.338139460 0.508034410 0.652271190
0.532647810 0.441029930 0.679021330
0.382764440 0.509539670 0.435680560
0.345903730 0.544354690 0.506590720
0.433844950 0.366930170 0.501587880
0.362319740 0.522837450 0.619587610
0.543565860 0.477916430 0.642486670
0.319503140 0.489972300 0.484238150
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: 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= 56
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 1721 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 6 16 4
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
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
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 78.0000 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 = 0.45E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.466318 0.881212 2.958615 0.217452
Thomas-Fermi vector in A = 1.456112
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 17
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)
0.46153700 0.48157434 0.55529176
0.59231162 0.58982993 0.42395649
0.58638481 0.68169240 0.46730821
0.65777198 0.68518542 0.53985110
0.72050567 0.60515665 0.52234568
0.69186678 0.56773217 0.43193744
0.55370273 0.58362911 0.33047562
0.60002230 0.73057573 0.41724906
0.52129904 0.69603769 0.49224412
0.69283117 0.74796188 0.53732720
0.62855901 0.68057132 0.60532153
0.79041447 0.62423814 0.52233542
0.71171376 0.55527705 0.57398922
0.70662407 0.49689460 0.42424807
0.72684326 0.60245000 0.37797640
0.58945042 0.62951109 0.28651508
0.48297266 0.60142705 0.32816596
0.55997819 0.51673401 0.30265148
0.39648582 0.37329537 0.47054176
0.33813946 0.50803441 0.65227119
0.53264781 0.44102993 0.67902133
0.38276444 0.50953967 0.43568056
0.34590373 0.54435469 0.50659072
0.43384495 0.36693017 0.50158788
0.36231974 0.52283745 0.61958761
0.54356586 0.47791643 0.64248667
0.31950314 0.48997230 0.48423815
position of ions in cartesian coordinates (Angst):
6.92305500 7.22361510 8.32937640
8.88467430 8.84744895 6.35934735
8.79577215 10.22538600 7.00962315
9.86657970 10.27778130 8.09776650
10.80758505 9.07734975 7.83518520
10.37800170 8.51598255 6.47906160
8.30554095 8.75443665 4.95713430
9.00033450 10.95863595 6.25873590
7.81948560 10.44056535 7.38366180
10.39246755 11.21942820 8.05990800
9.42838515 10.20856980 9.07982295
11.85621705 9.36357210 7.83503130
10.67570640 8.32915575 8.60983830
10.59936105 7.45341900 6.36372105
10.90264890 9.03675000 5.66964600
8.84175630 9.44266635 4.29772620
7.24458990 9.02140575 4.92248940
8.39967285 7.75101015 4.53977220
5.94728730 5.59943055 7.05812640
5.07209190 7.62051615 9.78406785
7.98971715 6.61544895 10.18531995
5.74146660 7.64309505 6.53520840
5.18855595 8.16532035 7.59886080
6.50767425 5.50395255 7.52381820
5.43479610 7.84256175 9.29381415
8.15348790 7.16874645 9.63730005
4.79254710 7.34958450 7.26357225
--------------------------------------------------------------------------------------------------------
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 179037. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2940. kBytes
fftplans : 36847. kBytes
grid : 95027. kBytes
one-center: 419. kBytes
wavefun : 13804. 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 78.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1633
Maximum index for augmentation-charges 1663 (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 : 144
total energy-change (2. order) : 0.6807465E+03 (-0.2104297E+04)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9116.57162818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.47586171
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = -0.02623989
eigenvalues EBANDS = -624.16058564
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 680.74652797 eV
energy without entropy = 680.77276786 energy(sigma->0) = 680.75527460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5583217E+03 (-0.5187587E+03)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9116.57162818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.47586171
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01160742
eigenvalues EBANDS = -1182.52014158
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.42481934 eV
energy without entropy = 122.41321192 energy(sigma->0) = 122.42095020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2510779E+03 (-0.2489130E+03)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9116.57162818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.47586171
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1433.59798888
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.65303957 eV
energy without entropy = -128.66463538 energy(sigma->0) = -128.65690484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2251083E+02 (-0.2238957E+02)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9116.57162818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.47586171
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1456.10881922
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.16386991 eV
energy without entropy = -151.17546572 energy(sigma->0) = -151.16773518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.5650590E+00 (-0.5644167E+00)
number of electron 77.9999998 magnetization
augmentation part 12.1904578 magnetization
Broyden mixing:
rms(total) = 0.25982E+01 rms(broyden)= 0.25959E+01
rms(prec ) = 0.30378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9116.57162818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.47586171
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1456.67387824
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.72892893 eV
energy without entropy = -151.74052474 energy(sigma->0) = -151.73279420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.2077475E+02 (-0.6260505E+01)
number of electron 77.9999992 magnetization
augmentation part 11.3253256 magnetization
Broyden mixing:
rms(total) = 0.11241E+01 rms(broyden)= 0.11232E+01
rms(prec ) = 0.12540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
1.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9287.45161302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.17762885
PAW double counting = 4999.11486379 -5046.85012643
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1274.96985123
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.95417771 eV
energy without entropy = -130.96577353 energy(sigma->0) = -130.95804298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1689985E+01 (-0.1120801E+01)
number of electron 77.9999995 magnetization
augmentation part 11.1954887 magnetization
Broyden mixing:
rms(total) = 0.67858E+00 rms(broyden)= 0.67822E+00
rms(prec ) = 0.75444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
1.2222 1.2222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9355.86786727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.42468800
PAW double counting = 6206.31025813 -6257.56767689
entropy T*S EENTRO = 0.01159678
eigenvalues EBANDS = -1204.58851608
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.26419281 eV
energy without entropy = -129.27578959 energy(sigma->0) = -129.26805840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.5095276E+00 (-0.3960356E+00)
number of electron 77.9999995 magnetization
augmentation part 11.1844784 magnetization
Broyden mixing:
rms(total) = 0.38055E+00 rms(broyden)= 0.38034E+00
rms(prec ) = 0.44607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
2.1399 1.1653 0.6271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9379.81710348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.55879293
PAW double counting = 6851.83939188 -6904.12602145
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1180.23464545
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.75466524 eV
energy without entropy = -128.76626105 energy(sigma->0) = -128.75853051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3455654E+00 (-0.1023817E+00)
number of electron 77.9999994 magnetization
augmentation part 11.1898120 magnetization
Broyden mixing:
rms(total) = 0.93587E-01 rms(broyden)= 0.93476E-01
rms(prec ) = 0.13124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
2.3585 1.0389 1.0389 0.6375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9413.85432387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.06382367
PAW double counting = 7531.19895637 -7585.35608947
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1145.48638688
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.40909985 eV
energy without entropy = -128.42069567 energy(sigma->0) = -128.41296513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3976595E-01 (-0.1251322E-01)
number of electron 77.9999994 magnetization
augmentation part 11.1761895 magnetization
Broyden mixing:
rms(total) = 0.49777E-01 rms(broyden)= 0.49730E-01
rms(prec ) = 0.82743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
2.2028 1.5520 0.9804 0.9804 0.6284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9426.69030804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.50419107
PAW double counting = 7662.62311015 -7716.73733058
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1133.09391683
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.36933390 eV
energy without entropy = -128.38092971 energy(sigma->0) = -128.37319917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1191364E-01 (-0.2578240E-02)
number of electron 77.9999995 magnetization
augmentation part 11.1733816 magnetization
Broyden mixing:
rms(total) = 0.28863E-01 rms(broyden)= 0.28844E-01
rms(prec ) = 0.58411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
2.1243 2.1243 0.6348 0.9506 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9434.25619750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.58160339
PAW double counting = 7638.29518936 -7692.18012582
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1125.82281002
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.35742026 eV
energy without entropy = -128.36901607 energy(sigma->0) = -128.36128553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.8268906E-02 (-0.8778731E-03)
number of electron 77.9999994 magnetization
augmentation part 11.1751545 magnetization
Broyden mixing:
rms(total) = 0.16311E-01 rms(broyden)= 0.16305E-01
rms(prec ) = 0.40287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
2.5543 2.5543 0.6352 1.1862 1.1862 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9442.44472983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.69396617
PAW double counting = 7633.67135046 -7687.48387510
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1117.81078338
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.34915135 eV
energy without entropy = -128.36074716 energy(sigma->0) = -128.35301662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.2225384E-02 (-0.1057032E-02)
number of electron 77.9999994 magnetization
augmentation part 11.1771503 magnetization
Broyden mixing:
rms(total) = 0.11394E-01 rms(broyden)= 0.11387E-01
rms(prec ) = 0.23140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4927
3.2786 2.4028 1.5206 0.6355 1.0310 1.0310 1.0212 1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9453.76518803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.82572048
PAW double counting = 7609.03830447 -7662.73258530
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1106.73809791
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.34692597 eV
energy without entropy = -128.35852178 energy(sigma->0) = -128.35079124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.4930453E-02 (-0.5254405E-03)
number of electron 77.9999994 magnetization
augmentation part 11.1748582 magnetization
Broyden mixing:
rms(total) = 0.78231E-02 rms(broyden)= 0.78153E-02
rms(prec ) = 0.14541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6112
4.0842 2.4499 2.0517 1.3573 0.6361 0.9585 0.9585 1.0023 1.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9460.04374725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.91512252
PAW double counting = 7607.91308837 -7661.58446789
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1100.57677249
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.35185642 eV
energy without entropy = -128.36345223 energy(sigma->0) = -128.35572169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.8543487E-02 (-0.1667483E-03)
number of electron 77.9999994 magnetization
augmentation part 11.1748998 magnetization
Broyden mixing:
rms(total) = 0.41277E-02 rms(broyden)= 0.41261E-02
rms(prec ) = 0.79133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7468
5.2461 2.6034 2.1126 1.7832 0.6362 1.0214 1.0214 1.0846 0.9795 0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9462.89060192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.91185039
PAW double counting = 7602.78633741 -7656.43685328
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1097.75605284
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.36039991 eV
energy without entropy = -128.37199572 energy(sigma->0) = -128.36426518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7199363E-02 (-0.8076422E-04)
number of electron 77.9999994 magnetization
augmentation part 11.1752820 magnetization
Broyden mixing:
rms(total) = 0.24866E-02 rms(broyden)= 0.24849E-02
rms(prec ) = 0.46525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8913
6.4557 3.0807 2.2179 1.9774 1.3895 0.6362 1.0223 1.0223 1.0992 0.9512
0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9463.98342527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.89962116
PAW double counting = 7605.07920631 -7658.73793674
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1096.64998506
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.36759927 eV
energy without entropy = -128.37919508 energy(sigma->0) = -128.37146454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5464229E-02 (-0.5589322E-04)
number of electron 77.9999994 magnetization
augmentation part 11.1752034 magnetization
Broyden mixing:
rms(total) = 0.13483E-02 rms(broyden)= 0.13478E-02
rms(prec ) = 0.23922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
6.9945 3.3744 2.1877 2.1877 1.5820 0.6362 1.0238 1.0238 1.1503 0.9899
0.9703 0.9703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9464.32847272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.88791493
PAW double counting = 7606.81826685 -7660.48201623
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1096.29367666
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.37306350 eV
energy without entropy = -128.38465931 energy(sigma->0) = -128.37692877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1777636E-02 (-0.1463388E-04)
number of electron 77.9999994 magnetization
augmentation part 11.1750077 magnetization
Broyden mixing:
rms(total) = 0.10643E-02 rms(broyden)= 0.10634E-02
rms(prec ) = 0.16423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0068
7.5637 3.9650 2.3123 2.3123 1.6772 0.6362 1.4086 1.0414 1.0414 1.2463
0.9692 0.9692 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9464.43713389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.88647856
PAW double counting = 7606.90733088 -7660.57068435
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1096.18575266
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.37484114 eV
energy without entropy = -128.38643695 energy(sigma->0) = -128.37870641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1037285E-02 (-0.9741865E-05)
number of electron 77.9999994 magnetization
augmentation part 11.1750078 magnetization
Broyden mixing:
rms(total) = 0.67190E-03 rms(broyden)= 0.67106E-03
rms(prec ) = 0.97451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0027
7.8761 4.3874 2.3884 2.3884 1.8547 0.6362 1.3282 1.0304 1.0304 1.1241
1.1241 0.9426 0.9426 0.9844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9464.43627728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.88415025
PAW double counting = 7606.85370488 -7660.51742292
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1096.18495368
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.37587842 eV
energy without entropy = -128.38747423 energy(sigma->0) = -128.37974369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2452114E-03 (-0.1119886E-05)
number of electron 77.9999994 magnetization
augmentation part 11.1750014 magnetization
Broyden mixing:
rms(total) = 0.38021E-03 rms(broyden)= 0.37997E-03
rms(prec ) = 0.61420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0437
8.2152 4.8472 2.7224 2.4900 1.7049 1.7049 0.6362 1.1215 0.9784 0.9742
0.9742 1.0273 1.0273 1.1156 1.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9464.44718678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.88379164
PAW double counting = 7606.69937235 -7660.36327445
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1096.17374672
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.37612363 eV
energy without entropy = -128.38771944 energy(sigma->0) = -128.37998890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2227920E-03 (-0.1366729E-05)
number of electron 77.9999994 magnetization
augmentation part 11.1750136 magnetization
Broyden mixing:
rms(total) = 0.22883E-03 rms(broyden)= 0.22838E-03
rms(prec ) = 0.36704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0619
8.2900 5.2975 2.9305 2.3112 2.3112 1.5224 1.5224 0.6362 0.9992 0.9992
0.9668 0.9668 1.0283 1.0283 1.0904 1.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9464.44681457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.88322393
PAW double counting = 7606.31687197 -7659.97943868
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1096.17510940
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.37634643 eV
energy without entropy = -128.38794224 energy(sigma->0) = -128.38021170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.9105264E-04 (-0.2329447E-06)
number of electron 77.9999994 magnetization
augmentation part 11.1749905 magnetization
Broyden mixing:
rms(total) = 0.15023E-03 rms(broyden)= 0.15018E-03
rms(prec ) = 0.23542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0736
8.4574 5.5698 3.2707 2.5885 1.9774 1.9101 1.1067 1.1067 0.6362 1.3568
1.3163 1.0305 1.0305 0.9728 0.9728 0.9744 0.9744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9464.47513369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.88383453
PAW double counting = 7606.41375711 -7660.07694396
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1096.14687180
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.37643748 eV
energy without entropy = -128.38803329 energy(sigma->0) = -128.38030275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4715835E-04 (-0.1482054E-06)
number of electron 77.9999994 magnetization
augmentation part 11.1749997 magnetization
Broyden mixing:
rms(total) = 0.75195E-04 rms(broyden)= 0.75080E-04
rms(prec ) = 0.12776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0968
8.5681 5.8081 3.6524 2.5307 2.1849 2.1849 1.4989 1.4989 1.1094 1.1094
0.6362 1.0263 1.0263 1.0185 1.0185 0.9400 0.9655 0.9655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9464.47492860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.88348279
PAW double counting = 7606.32070330 -7659.98349111
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1096.14717134
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.37648464 eV
energy without entropy = -128.38808045 energy(sigma->0) = -128.38034991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2062326E-04 (-0.6193615E-07)
number of electron 77.9999994 magnetization
augmentation part 11.1749930 magnetization
Broyden mixing:
rms(total) = 0.48849E-04 rms(broyden)= 0.48804E-04
rms(prec ) = 0.79803E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1266
8.6010 6.3235 4.1651 2.8167 2.4598 1.8060 1.8060 1.1160 1.1160 0.6362
1.0305 1.0305 1.2723 1.2723 1.1931 0.9639 0.9639 0.9458 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9464.48295849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.88355060
PAW double counting = 7606.42738165 -7660.09039899
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1096.13900036
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.37650526 eV
energy without entropy = -128.38810107 energy(sigma->0) = -128.38037053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.8161262E-05 (-0.4331318E-07)
number of electron 77.9999994 magnetization
augmentation part 11.1749930 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5470.69641953
-Hartree energ DENC = -9464.48573672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.88356003
PAW double counting = 7606.45526006 -7660.11833728
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1096.13617984
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.37651342 eV
energy without entropy = -128.38810923 energy(sigma->0) = -128.38037869
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8491 2 -59.5223 3 -58.3584 4 -58.0666 5 -58.0695
6 -58.5111 7 -58.5254 8 -42.0482 9 -41.8910 10 -41.4737
11 -41.3850 12 -41.4020 13 -41.2340 14 -41.7117 15 -42.0130
16 -42.0456 17 -41.8661 18 -41.8134 19 -51.1867 20 -57.7169
21 -48.8631 22 -43.4966 23 -45.1508 24 -79.5132 25 -80.0820
26 -80.2220 27 -80.7202
E-fermi : -4.9005 XC(G=0): -0.9674 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2322 2.00000
2 -27.0447 2.00000
3 -26.2913 2.00000
4 -25.4979 2.00000
5 -25.3402 2.00000
6 -25.2080 2.00000
7 -24.9295 2.00000
8 -24.3064 2.00000
9 -23.8738 2.00000
10 -20.8990 2.00000
11 -18.4379 2.00000
12 -17.6195 2.00000
13 -16.1603 2.00000
14 -14.3448 2.00000
15 -13.8144 2.00000
16 -13.1167 2.00000
17 -12.4039 2.00000
18 -11.7432 2.00000
19 -11.5138 2.00000
20 -11.3391 2.00000
21 -11.0020 2.00000
22 -10.8518 2.00000
23 -10.2992 2.00000
24 -10.2175 2.00000
25 -9.8818 2.00000
26 -8.9419 2.00000
27 -8.7488 2.00000
28 -8.4525 2.00000
29 -8.2251 2.00000
30 -8.1230 2.00000
31 -7.9611 2.00000
32 -7.7477 2.00000
33 -7.7013 2.00000
34 -7.3265 2.00000
35 -7.0824 2.00000
36 -6.8245 2.00000
37 -6.5003 2.00000
38 -5.9955 2.00000
39 -5.0689 2.00000
40 -3.4146 -0.00000
41 -1.1295 -0.00000
42 -0.4401 -0.00000
43 -0.1740 -0.00000
44 0.0770 -0.00000
45 0.2517 -0.00000
46 0.4866 0.00000
47 0.5529 0.00000
48 0.5875 0.00000
49 0.6119 0.00000
50 0.8102 0.00000
51 0.8718 0.00000
52 1.0239 0.00000
53 1.0935 0.00000
54 1.1864 0.00000
55 1.1968 0.00000
56 1.2590 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
-24.966 0.005 -0.018 0.053 -0.004 7.529 -0.002 0.009
0.005 -24.943 0.030 0.014 -0.056 -0.002 7.519 -0.014
-0.018 0.030 -24.904 0.001 -0.036 0.009 -0.014 7.501
0.053 0.014 0.001 -24.884 0.004 -0.026 -0.007 -0.000
-0.004 -0.056 -0.036 0.004 -24.958 0.002 0.027 0.017
7.529 -0.002 0.009 -0.026 0.002 2.446 0.004 -0.001
-0.002 7.519 -0.014 -0.007 0.027 0.004 2.451 0.005
0.009 -0.014 7.501 -0.000 0.017 -0.001 0.005 2.460
-0.026 -0.007 -0.000 7.492 -0.001 0.010 0.001 0.003
0.002 0.027 0.017 -0.001 7.526 -0.001 -0.010 -0.008
-0.000 0.002 0.003 0.003 0.002 -0.009 -0.011 -0.000
-0.002 -0.008 -0.007 -0.005 -0.006 0.014 0.018 0.002
-0.005 -0.001 -0.002 -0.000 -0.003 -0.002 0.012 -0.000
-0.000 0.003 -0.001 -0.004 0.000 0.001 -0.005 0.013
0.003 -0.000 0.003 -0.000 -0.004 -0.001 0.001 0.001
-0.007 -0.002 -0.002 -0.001 -0.004 -0.003 0.021 -0.001
-0.001 0.005 -0.001 -0.006 0.001 0.002 -0.008 0.022
0.005 -0.001 0.005 0.001 -0.007 -0.002 0.002 0.002
total augmentation occupancy for first ion, spin component: 1
2.007 0.002 0.001 -0.000 -0.001 0.021 0.006 0.002 0.004 -0.009 -0.004 -0.002 -0.033 -0.080 0.036 0.017
0.002 2.007 -0.001 -0.002 0.000 0.006 0.025 -0.003 -0.006 -0.004 -0.001 0.011 -0.110 -0.003 -0.083 0.067
0.001 -0.001 2.008 0.003 0.001 0.002 -0.003 0.023 0.012 0.003 0.009 0.005 0.037 0.037 0.056 -0.025
-0.000 -0.002 0.003 2.013 0.002 0.004 -0.006 0.012 0.056 0.007 0.013 0.008 -0.083 0.115 0.225 0.049
-0.001 0.000 0.001 0.002 2.008 -0.009 -0.004 0.003 0.007 0.030 0.007 0.009 0.104 0.169 0.048 -0.065
0.021 0.006 0.002 0.004 -0.009 0.102 0.013 0.007 0.043 -0.049 -0.019 -0.011 -0.235 -0.204 0.151 0.088
0.006 0.025 -0.003 -0.006 -0.004 0.013 0.120 -0.007 -0.027 -0.047 0.044 0.019 -0.162 -0.045 -0.226 0.042
0.002 -0.003 0.023 0.012 0.003 0.007 -0.007 0.089 0.045 0.003 0.047 -0.001 0.114 0.229 0.247 -0.033
0.004 -0.006 0.012 0.056 0.007 0.043 -0.027 0.045 0.270 0.029 0.082 0.019 -0.242 0.190 0.822 0.070
-0.009 -0.004 0.003 0.007 0.030 -0.049 -0.047 0.003 0.029 0.152 0.054 0.016 0.361 0.467 0.015 -0.137
-0.004 -0.001 0.009 0.013 0.007 -0.019 0.044 0.047 0.082 0.054 1.760 0.125 -0.165 0.490 0.019 0.103
-0.002 0.011 0.005 0.008 0.009 -0.011 0.019 -0.001 0.019 0.016 0.125 0.022 -0.047 0.152 -0.034 0.013
-0.033 -0.110 0.037 -0.083 0.104 -0.235 -0.162 0.114 -0.242 0.361 -0.165 -0.047 3.797 1.118 -0.489 -1.261
-0.080 -0.003 0.037 0.115 0.169 -0.204 -0.045 0.229 0.190 0.467 0.490 0.152 1.118 5.253 1.097 -0.491
0.036 -0.083 0.056 0.225 0.048 0.151 -0.226 0.247 0.822 0.015 0.019 -0.034 -0.489 1.097 5.806 0.231
0.017 0.067 -0.025 0.049 -0.065 0.088 0.042 -0.033 0.070 -0.137 0.103 0.013 -1.261 -0.491 0.231 0.450
0.047 0.002 -0.016 -0.065 -0.096 0.070 0.021 -0.080 -0.059 -0.161 -0.269 -0.056 -0.488 -1.788 -0.471 0.194
-0.021 0.049 -0.031 -0.126 -0.028 -0.068 0.071 -0.089 -0.295 -0.008 0.021 0.010 0.229 -0.470 -2.105 -0.096
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2943.26587 918.11948 1609.30724 667.50239 38.78667 229.23805
Hartree 4147.36354 2451.47406 2865.65074 631.33821 -3.54007 89.75746
E(xc) -334.67468 -335.52843 -334.68834 0.05986 0.18751 0.42487
Local -8008.93884 -4307.56143 -5374.46419 -1275.36575 -71.02984 -332.28489
n-local -105.75735 -113.19042 -104.22656 -1.19123 5.31773 3.68527
augment 209.32919 211.33912 207.41128 -1.07276 1.85248 -0.37836
Kinetic 1172.20967 1182.14721 1173.77645 -20.46871 12.38076 11.72538
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 30.5355916 14.5377771 50.5048033 0.8020172 -16.0447602 2.1677892
in kB 14.4958319 6.9013621 23.9756003 0.3807330 -7.6167559 1.0290912
external PRESSURE = 15.1242647 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
-----------------------------------------------------------------------------------------------
-.104E+03 0.394E+02 0.276E+02 0.107E+03 -.393E+02 -.320E+02 -.313E+01 0.316E+00 -.789E+00 0.846E-03 -.407E-03 -.143E-03
0.162E+02 0.305E+02 0.823E+02 -.162E+02 -.304E+02 -.819E+02 0.150E+00 0.774E+00 -.956E+00 0.858E-04 0.613E-04 0.318E-03
0.521E+02 -.208E+03 0.327E+02 -.521E+02 0.207E+03 -.315E+02 0.557E-01 -.571E+00 -.536E+00 0.212E-03 -.570E-04 0.172E-03
-.841E+02 -.181E+03 -.122E+03 0.846E+02 0.180E+03 0.122E+03 -.238E+00 0.610E-02 -.681E+00 -.281E-04 -.219E-03 -.135E-03
-.214E+03 0.158E+01 -.857E+02 0.214E+03 -.153E+01 0.864E+02 -.242E+00 0.151E+00 -.902E+00 -.300E-03 0.132E-03 0.225E-04
-.183E+03 0.790E+02 0.115E+03 0.183E+03 -.798E+02 -.114E+03 -.960E+00 0.138E+00 -.417E+00 -.495E-04 0.105E-03 0.211E-03
0.358E+02 -.876E+01 0.220E+03 -.361E+02 0.825E+01 -.219E+03 -.713E-01 -.727E-01 0.512E+00 -.481E-04 -.276E-04 -.377E-04
-.806E+01 -.842E+02 0.537E+02 0.940E+01 0.891E+02 -.588E+02 -.107E+01 -.412E+01 0.407E+01 0.113E-04 -.388E-04 0.404E-04
0.635E+02 -.587E+02 -.169E+02 -.700E+02 0.602E+02 0.193E+02 0.550E+01 -.120E+01 -.213E+01 0.502E-04 -.206E-04 0.504E-05
-.454E+02 -.846E+02 -.135E+02 0.486E+02 0.903E+02 0.133E+02 -.282E+01 -.507E+01 0.141E+00 -.415E-04 -.868E-04 -.839E-05
0.751E+01 -.319E+02 -.817E+02 -.102E+02 0.314E+02 0.877E+02 0.236E+01 0.363E+00 -.537E+01 0.150E-04 -.308E-04 -.629E-04
-.916E+02 -.188E+02 -.104E+02 0.975E+02 0.204E+02 0.105E+02 -.550E+01 -.147E+01 -.501E-01 -.106E-03 0.187E-05 0.221E-05
-.377E+02 0.431E+02 -.613E+02 0.369E+02 -.475E+02 0.657E+02 0.702E+00 0.398E+01 -.417E+01 -.504E-04 0.327E-04 -.244E-04
-.467E+02 0.755E+02 0.250E+02 0.479E+02 -.813E+02 -.256E+02 -.114E+01 0.551E+01 0.565E+00 -.236E-04 -.202E-04 0.106E-04
-.651E+02 -.234E+02 0.682E+02 0.678E+02 0.262E+02 -.726E+02 -.273E+01 -.254E+01 0.402E+01 -.131E-04 0.135E-04 0.124E-04
-.244E+02 -.426E+02 0.765E+02 0.274E+02 0.463E+02 -.801E+02 -.265E+01 -.345E+01 0.340E+01 0.214E-04 0.374E-04 -.373E-04
0.640E+02 -.241E+02 0.460E+02 -.695E+02 0.255E+02 -.462E+02 0.539E+01 -.133E+01 0.223E+00 -.687E-04 0.168E-04 -.108E-04
-.440E+01 0.575E+02 0.643E+02 0.493E+01 -.630E+02 -.666E+02 -.453E+00 0.520E+01 0.217E+01 0.412E-05 -.817E-04 -.277E-04
0.101E+03 0.524E+02 0.101E+03 -.139E+03 -.466E+02 -.133E+03 0.143E+02 -.209E+01 0.119E+02 0.133E-03 -.319E-04 0.833E-04
0.114E+03 0.320E+02 -.140E+03 -.162E+03 -.610E+02 0.205E+03 0.131E+02 0.770E+01 -.174E+02 -.557E-04 -.561E-04 0.157E-03
-.757E+01 0.965E+02 -.130E+03 0.163E+01 -.119E+03 0.153E+03 0.288E+01 0.106E+02 -.107E+02 0.280E-04 -.135E-05 0.774E-05
0.261E+01 -.232E+02 0.924E+02 -.356E+01 0.221E+02 -.940E+02 -.223E+01 -.740E+00 0.211E+01 0.389E-05 -.247E-04 -.174E-04
0.339E+02 -.105E+03 0.914E+01 -.331E+02 0.114E+03 -.461E+01 -.320E+01 -.720E+01 -.301E+01 -.296E-05 -.228E-04 -.436E-04
0.226E+01 0.490E+03 0.106E+03 0.511E+02 -.522E+03 -.672E+02 -.292E+02 0.261E+02 -.191E+02 0.178E-03 -.166E-03 0.700E-04
0.315E+03 -.188E+03 -.298E+03 -.275E+03 0.235E+03 0.228E+03 -.690E+01 -.233E+02 0.269E+02 0.180E-03 -.231E-04 0.258E-03
-.313E+03 0.396E+02 -.366E+03 0.348E+03 0.380E+01 0.347E+03 -.283E+02 -.321E+02 0.111E+02 0.176E-03 -.497E-04 0.113E-03
0.435E+03 0.371E+02 0.211E+03 -.464E+03 -.682E+02 -.211E+03 0.318E+02 0.324E+02 -.589E+01 0.131E-03 -.983E-04 -.124E-03
-----------------------------------------------------------------------------------------------
0.146E+02 -.784E+01 0.491E+01 0.171E-12 0.199E-12 -.142E-12 -.146E+02 0.784E+01 -.492E+01 0.129E-02 -.106E-02 0.810E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.92305 7.22362 8.32938 0.649940 0.373407 -5.166443
8.88467 8.84745 6.35935 0.167634 0.883114 -0.652421
8.79577 10.22539 7.00962 0.023817 -1.252207 0.669855
9.86658 10.27778 8.09777 0.171346 -0.359050 -0.247342
10.80759 9.07735 7.83519 -0.137485 0.205333 -0.180844
10.37800 8.51598 6.47906 -0.976913 -0.663127 0.855392
8.30554 8.75444 4.95713 -0.404094 -0.580532 0.849983
9.00033 10.95864 6.25874 0.275273 0.795706 -1.052908
7.81949 10.44057 7.38366 -0.955155 0.331065 0.302686
10.39247 11.21943 8.05991 0.375697 0.580408 -0.011323
9.42839 10.20857 9.07982 -0.290374 -0.084070 0.661570
11.85622 9.36357 7.83503 0.395738 0.111570 0.022132
10.67571 8.32916 8.60984 -0.069495 -0.351583 0.301503
10.59936 7.45342 6.36372 0.092845 -0.293064 -0.095984
10.90265 9.03675 5.66965 -0.017851 0.218921 -0.412871
8.84176 9.44267 4.29773 0.286476 0.275306 -0.190472
7.24459 9.02141 4.92249 -0.132859 0.132588 0.001321
8.39967 7.75101 4.53977 0.073456 -0.265472 -0.126951
5.94729 5.59943 7.05813 -23.677444 3.697398 -19.456338
5.07209 7.62052 9.78407 -34.906779 -21.282697 47.417929
7.98972 6.61545 10.18532 -3.068953 -12.071363 12.583512
5.74147 7.64310 6.53521 -3.177614 -1.770932 0.490470
5.18856 8.16532 7.59886 -2.396642 1.458253 1.521401
6.50767 5.50395 7.52382 24.128884 -5.589115 19.414569
5.43480 7.84256 9.29381 33.623207 22.935022 -43.480729
8.15349 7.16875 9.63730 7.282827 11.238967 -7.953979
4.79255 7.34958 7.26357 2.664515 1.326156 -6.063718
-----------------------------------------------------------------------------------
total drift: 0.002750 -0.000029 -0.007842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -128.3765134213 eV
energy without entropy= -128.3881092320 energy(sigma->0) = -128.38037869
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.908 1.088 10.210 12.206
2 0.686 1.323 0.029 2.037
3 0.679 1.518 0.032 2.229
4 0.672 1.507 0.030 2.208
5 0.671 1.498 0.030 2.199
6 0.675 1.490 0.030 2.195
7 0.675 1.509 0.027 2.211
8 0.172 0.002 0.000 0.174
9 0.173 0.002 0.000 0.175
10 0.171 0.002 0.000 0.173
11 0.171 0.002 0.000 0.173
12 0.169 0.002 0.000 0.171
13 0.169 0.002 0.000 0.171
14 0.166 0.002 0.000 0.169
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.166 0.002 0.000 0.168
18 0.166 0.002 0.000 0.168
19 0.272 0.019 0.002 0.292
20 0.334 0.026 0.002 0.363
21 0.231 0.014 0.001 0.246
22 0.114 0.002 0.000 0.116
23 0.160 0.007 0.000 0.168
24 1.261 3.075 0.020 4.356
25 1.263 3.217 0.020 4.500
26 1.259 3.063 0.019 4.341
27 1.299 2.805 0.015 4.118
--------------------------------------------------
tot 13.01 22.19 10.47 45.66
total amount of memory used by VASP MPI-rank0 179037. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2940. kBytes
fftplans : 36847. kBytes
grid : 95027. kBytes
one-center: 419. kBytes
wavefun : 13804. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 28.506
User time (sec): 23.338
System time (sec): 5.167
Elapsed time (sec): 36.972
Maximum memory used (kb): 576868.
Average memory used (kb): N/A
Minor page faults: 209591
Major page faults: 0
Voluntary context switches: 9823