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 2023.11.18 08:48:03
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 1.11 0.77 0.32 0.73
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 0.076 0.532 0.499- 30 1.67 6 1.85 3 1.87 4 1.88
2 0.431 0.576 0.533- 31 1.65 7 1.87 8 1.89
3 0.118 0.446 0.470- 11 1.09 12 1.09 10 1.09 1 1.87
4 0.018 0.521 0.442- 13 1.10 15 1.10 14 1.10 1 1.88
5 0.039 0.572 0.652- 16 1.10 18 1.10 17 1.10 30 1.42
6 0.102 0.637 0.477- 20 0.80 19 1.06 1 1.85
7 0.445 0.525 0.635- 23 1.10 21 1.10 22 1.10 2 1.87
8 0.447 0.690 0.532- 25 1.10 24 1.10 26 1.10 2 1.89
9 0.465 0.544 0.376- 27 1.05 29 1.06 28 1.07 31 1.42
10 0.152 0.452 0.502- 3 1.09
11 0.102 0.386 0.488- 3 1.09
12 0.125 0.445 0.403- 3 1.09
13 0.992 0.569 0.461- 4 1.10
14 0.023 0.527 0.374- 4 1.10
15 0.001 0.460 0.454- 4 1.10
16 0.034 0.542 0.712- 5 1.10
17 0.057 0.633 0.662- 5 1.10
18 0.004 0.585 0.624- 5 1.10
19 0.092 0.666 0.420- 6 1.06
20 0.110 0.673 0.509- 6 0.80
21 0.435 0.459 0.635- 7 1.10
22 0.484 0.530 0.647- 7 1.10
23 0.426 0.555 0.686- 7 1.10
24 0.438 0.721 0.473- 8 1.10
25 0.428 0.723 0.582- 8 1.10
26 0.486 0.698 0.543- 8 1.10
27 0.501 0.533 0.356- 9 1.05
28 0.443 0.505 0.339- 9 1.07
29 0.456 0.606 0.362- 9 1.06
30 0.067 0.519 0.601- 5 1.42 1 1.67
31 0.462 0.524 0.462- 9 1.42 2 1.65
LATTYP: Found a simple tetragonal cell.
ALAT = 16.0000000000
C/A-ratio = 1.7500000000
Lattice vectors:
A1 = ( 0.0000000000, 16.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.0000000000)
A3 = ( 28.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 7168.0000
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
position of ions in fractional coordinates (direct lattice)
0.076036450 0.532329020 0.498844940
0.430913550 0.575882110 0.533042780
0.117732270 0.445656090 0.470156240
0.017674830 0.521092880 0.442001870
0.039289350 0.572423540 0.651630990
0.101817780 0.636643950 0.477088920
0.445316650 0.524971140 0.635166600
0.447252890 0.690287050 0.532168750
0.465265140 0.543576890 0.375801620
0.152042170 0.452179770 0.502125460
0.102187010 0.385598430 0.487560800
0.124942730 0.445021300 0.403015760
0.991760940 0.569055290 0.460681290
0.023115800 0.527160180 0.374158800
0.001480310 0.459735870 0.454002900
0.033766350 0.542024120 0.712325260
0.057202780 0.632945710 0.662313320
0.004030380 0.584714740 0.623559420
0.092318770 0.666071900 0.419826520
0.109638540 0.672839700 0.509030490
0.435468690 0.458615680 0.635169040
0.483782260 0.530013100 0.647404890
0.426107770 0.555457040 0.686462520
0.438417560 0.720653670 0.472742250
0.427943000 0.723382030 0.581681470
0.485729390 0.698181450 0.543216890
0.500639050 0.533220410 0.356270950
0.442578930 0.505136750 0.338586320
0.456435030 0.606449710 0.362410680
0.067442100 0.518570830 0.601395990
0.461767250 0.523505270 0.462093400
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
----------------------------------------------------------------------------------------
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)
0.035714286 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 1.000000000
Length of vectors
0.035714286 0.062500000 0.062500000
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= 50
number of dos NEDOS = 301 number of ions NIONS = 31
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 896000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 140 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 280 NGYF= 160 NGZF= 160
support grid NGXF= 280 NGYF= 160 NGZF= 160
ions per type = 2 7 20 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = 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. 45.66 26.09 26.09*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= -0.179E-25a.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 = 28.09 12.01 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 68.0000 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 = 0.50E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 231.23 1560.39
Fermi-wavevector in a.u.,A,eV,Ry = 0.346560 0.654903 1.634112 0.120104
Thomas-Fermi vector in A = 1.255287
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 16
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 : 7168.00
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
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)
0.07603645 0.53232902 0.49884494
0.43091355 0.57588211 0.53304278
0.11773227 0.44565609 0.47015624
0.01767483 0.52109288 0.44200187
0.03928935 0.57242354 0.65163099
0.10181778 0.63664395 0.47708892
0.44531665 0.52497114 0.63516660
0.44725289 0.69028705 0.53216875
0.46526514 0.54357689 0.37580162
0.15204217 0.45217977 0.50212546
0.10218701 0.38559843 0.48756080
0.12494273 0.44502130 0.40301576
0.99176094 0.56905529 0.46068129
0.02311580 0.52716018 0.37415880
0.00148031 0.45973587 0.45400290
0.03376635 0.54202412 0.71232526
0.05720278 0.63294571 0.66231332
0.00403038 0.58471474 0.62355942
0.09231877 0.66607190 0.41982652
0.10963854 0.67283970 0.50903049
0.43546869 0.45861568 0.63516904
0.48378226 0.53001310 0.64740489
0.42610777 0.55545704 0.68646252
0.43841756 0.72065367 0.47274225
0.42794300 0.72338203 0.58168147
0.48572939 0.69818145 0.54321689
0.50063905 0.53322041 0.35627095
0.44257893 0.50513675 0.33858632
0.45643503 0.60644971 0.36241068
0.06744210 0.51857083 0.60139599
0.46176725 0.52350527 0.46209340
position of ions in cartesian coordinates (Angst):
2.12902060 8.51726432 7.98151904
12.06557940 9.21411376 8.52868448
3.29650356 7.13049744 7.52249984
0.49489524 8.33748608 7.07202992
1.10010180 9.15877664 10.42609584
2.85089784 10.18630320 7.63342272
12.46886620 8.39953824 10.16266560
12.52308092 11.04459280 8.51470000
13.02742392 8.69723024 6.01282592
4.25718076 7.23487632 8.03400736
2.86123628 6.16957488 7.80097280
3.49839644 7.12034080 6.44825216
27.76930632 9.10488464 7.37090064
0.64724240 8.43456288 5.98654080
0.04144868 7.35577392 7.26404640
0.94545780 8.67238592 11.39720416
1.60167784 10.12713136 10.59701312
0.11285064 9.35543584 9.97695072
2.58492556 10.65715040 6.71722432
3.06987912 10.76543520 8.14448784
12.19312332 7.33785088 10.16270464
13.54590328 8.48020960 10.35847824
11.93101756 8.88731264 10.98340032
12.27569168 11.53045872 7.56387600
11.98240400 11.57411248 9.30690352
13.60042292 11.17090320 8.69147024
14.01789340 8.53152656 5.70033520
12.39221004 8.08218800 5.41738112
12.78018084 9.70319536 5.79857088
1.88837880 8.29713328 9.62233584
12.92948300 8.37608432 7.39349440
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 130171
maximum and minimum number of plane-waves per node : 130171 130171
maximum number of plane-waves: 130171
maximum index in each direction:
IXMAX= 45 IYMAX= 26 IZMAX= 26
IXMIN= -45 IYMIN= -26 IZMIN= -26
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 192 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 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 506619. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2503. kBytes
fftplans : 125301. kBytes
grid : 296576. kBytes
one-center: 95. kBytes
wavefun : 52144. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 91 NGY = 53 NGZ = 53
(NGX =280 NGY =160 NGZ =160)
gives a total of 255619 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 68.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 2038 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.092
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 4x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.4663370E+03 (-0.1469409E+04)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -4978.86387964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.05275081
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = -0.06743392
eigenvalues EBANDS = -480.38850936
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 466.33696202 eV
energy without entropy = 466.40439594 energy(sigma->0) = 466.35943999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 166
total energy-change (2. order) :-0.3890854E+03 (-0.3696357E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -4978.86387964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.05275081
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01578972
eigenvalues EBANDS = -869.55710064
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.25159437 eV
energy without entropy = 77.23580465 energy(sigma->0) = 77.24633113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2252356E+03 (-0.2225640E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -4978.86387964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.05275081
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01200182
eigenvalues EBANDS = -1094.78891409
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.98400697 eV
energy without entropy = -147.99600879 energy(sigma->0) = -147.98800758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3408017E+02 (-0.3393389E+02)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -4978.86387964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.05275081
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1128.86867835
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.06417725 eV
energy without entropy = -182.07577306 energy(sigma->0) = -182.06804252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.9887520E+00 (-0.9876494E+00)
number of electron 68.0000094 magnetization
augmentation part 2.5784636 magnetization
Broyden mixing:
rms(total) = 0.26121E+01 rms(broyden)= 0.26106E+01
rms(prec ) = 0.27675E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -4978.86387964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.05275081
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1129.85743036
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.05292925 eV
energy without entropy = -183.06452506 energy(sigma->0) = -183.05679452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) : 0.2120634E+02 (-0.9103725E+01)
number of electron 68.0000080 magnetization
augmentation part 2.0352669 magnetization
Broyden mixing:
rms(total) = 0.14792E+01 rms(broyden)= 0.14777E+01
rms(prec ) = 0.15694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9614
0.9614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5137.24773235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.13212504
PAW double counting = 3011.65104971 -2985.81739405
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -957.75444645
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.84659414 eV
energy without entropy = -161.85818996 energy(sigma->0) = -161.85045941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.1436659E+01 (-0.5760209E+01)
number of electron 68.0000085 magnetization
augmentation part 2.0623616 magnetization
Broyden mixing:
rms(total) = 0.94509E+00 rms(broyden)= 0.94371E+00
rms(prec ) = 0.10273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
1.4485 0.5901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5187.69529054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.16694809
PAW double counting = 4040.75649715 -4015.25499030
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -908.57290361
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.40993526 eV
energy without entropy = -160.42153107 energy(sigma->0) = -160.41380053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.3242227E+01 (-0.3214754E+00)
number of electron 68.0000082 magnetization
augmentation part 2.0002775 magnetization
Broyden mixing:
rms(total) = 0.42825E+00 rms(broyden)= 0.42778E+00
rms(prec ) = 0.44297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
2.1005 1.2899 0.5313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5232.16619706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.93025221
PAW double counting = 4940.13697636 -4914.72916420
entropy T*S EENTRO = -0.11067170
eigenvalues EBANDS = -863.40711246
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.16770870 eV
energy without entropy = -157.05703700 energy(sigma->0) = -157.13081814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1067508E+00 (-0.2218328E+00)
number of electron 68.0000080 magnetization
augmentation part 1.9702179 magnetization
Broyden mixing:
rms(total) = 0.61593E+00 rms(broyden)= 0.61502E+00
rms(prec ) = 0.72727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
2.0793 1.3493 0.6010 0.6010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5266.33104656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.01367315
PAW double counting = 5697.48276555 -5672.03554722
entropy T*S EENTRO = 0.03313348
eigenvalues EBANDS = -831.40214447
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.06095793 eV
energy without entropy = -157.09409141 energy(sigma->0) = -157.07200242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4579873E+00 (-0.2219016E+01)
number of electron 68.0000085 magnetization
augmentation part 2.0453966 magnetization
Broyden mixing:
rms(total) = 0.46351E+00 rms(broyden)= 0.46096E+00
rms(prec ) = 0.55393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0806
2.1539 1.3492 0.9699 0.4651 0.4651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5269.60092522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.13920329
PAW double counting = 5695.28346912 -5669.85480658
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -828.67568985
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.51894527 eV
energy without entropy = -157.53054110 energy(sigma->0) = -157.52281055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.6505302E+00 (-0.1728359E-01)
number of electron 68.0000085 magnetization
augmentation part 2.0325121 magnetization
Broyden mixing:
rms(total) = 0.42713E+00 rms(broyden)= 0.42701E+00
rms(prec ) = 0.51949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.9591 1.9591 0.9010 0.9010 0.5407 0.5407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5277.48818614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.42558300
PAW double counting = 5732.27615529 -5706.83210812
entropy T*S EENTRO = 0.03544009
eigenvalues EBANDS = -820.46350730
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.86841503 eV
energy without entropy = -156.90385512 energy(sigma->0) = -156.88022839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.3285930E-01 (-0.5868456E+00)
number of electron 68.0000080 magnetization
augmentation part 1.9660632 magnetization
Broyden mixing:
rms(total) = 0.52339E+00 rms(broyden)= 0.52094E+00
rms(prec ) = 0.62262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
2.0798 1.8803 1.1451 0.9519 0.7030 0.4986 0.4986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5283.96209590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.55627746
PAW double counting = 5718.48537021 -5692.99549236
entropy T*S EENTRO = -0.00243032
eigenvalues EBANDS = -814.09539298
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.83555573 eV
energy without entropy = -156.83312541 energy(sigma->0) = -156.83474562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.8300989E-01 (-0.5213052E+00)
number of electron 68.0000084 magnetization
augmentation part 2.0278305 magnetization
Broyden mixing:
rms(total) = 0.37213E+00 rms(broyden)= 0.37005E+00
rms(prec ) = 0.44909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
2.3450 2.3450 1.1002 1.1002 0.7992 0.5832 0.4694 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5289.23665143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.72387255
PAW double counting = 5729.66408303 -5704.18378217
entropy T*S EENTRO = -0.00176940
eigenvalues EBANDS = -808.89650658
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.75254584 eV
energy without entropy = -156.75077644 energy(sigma->0) = -156.75195604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1112055E+00 (-0.2491136E-02)
number of electron 68.0000082 magnetization
augmentation part 1.9946098 magnetization
Broyden mixing:
rms(total) = 0.60350E-01 rms(broyden)= 0.58069E-01
rms(prec ) = 0.69850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
2.6617 2.6617 1.2973 1.2973 0.9591 0.6863 0.4744 0.4744 0.4918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5295.20851402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.83011643
PAW double counting = 5709.95603027 -5684.45744440
entropy T*S EENTRO = -0.11277479
eigenvalues EBANDS = -802.82696197
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.64134033 eV
energy without entropy = -156.52856555 energy(sigma->0) = -156.60374874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1100586E-01 (-0.4966457E-03)
number of electron 68.0000082 magnetization
augmentation part 1.9960913 magnetization
Broyden mixing:
rms(total) = 0.35881E-01 rms(broyden)= 0.35805E-01
rms(prec ) = 0.43773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
3.5376 2.4966 1.7108 1.1614 1.1614 1.0007 0.7097 0.5339 0.4703 0.4703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5300.20185584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.89522694
PAW double counting = 5691.60201730 -5666.09615143
entropy T*S EENTRO = -0.11243707
eigenvalues EBANDS = -797.91735424
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.65234619 eV
energy without entropy = -156.53990912 energy(sigma->0) = -156.61486717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 110
total energy-change (2. order) :-0.3816029E-02 (-0.5171204E-03)
number of electron 68.0000082 magnetization
augmentation part 1.9992636 magnetization
Broyden mixing:
rms(total) = 0.14424E-01 rms(broyden)= 0.14288E-01
rms(prec ) = 0.18072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
4.1168 2.4684 1.8114 1.5104 1.2006 0.9987 0.9987 0.4702 0.4702 0.6906
0.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5305.65454087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.97642518
PAW double counting = 5680.16377616 -5654.65489992
entropy T*S EENTRO = -0.11019074
eigenvalues EBANDS = -792.55494017
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.65616222 eV
energy without entropy = -156.54597148 energy(sigma->0) = -156.61943198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.8985742E-02 (-0.1290197E-03)
number of electron 68.0000082 magnetization
augmentation part 1.9974929 magnetization
Broyden mixing:
rms(total) = 0.69002E-02 rms(broyden)= 0.68630E-02
rms(prec ) = 0.93929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
5.3261 2.5404 2.2090 1.5052 1.2505 1.2505 0.4702 0.4702 0.9998 0.9998
0.5336 0.6996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5307.69386318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.98903602
PAW double counting = 5678.33655680 -5652.82737711
entropy T*S EENTRO = -0.11141981
eigenvalues EBANDS = -790.53628882
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.66514797 eV
energy without entropy = -156.55372815 energy(sigma->0) = -156.62800803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.8978277E-02 (-0.9721482E-04)
number of electron 68.0000082 magnetization
augmentation part 1.9970586 magnetization
Broyden mixing:
rms(total) = 0.13607E-01 rms(broyden)= 0.13593E-01
rms(prec ) = 0.16817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5658
5.7090 2.8793 2.4062 1.7167 0.4702 0.4702 1.1556 1.1556 1.1767 1.1083
0.8734 0.7014 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5309.32995502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.99020671
PAW double counting = 5677.22563013 -5651.71448135
entropy T*S EENTRO = -0.11181476
eigenvalues EBANDS = -788.91192011
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.67412624 eV
energy without entropy = -156.56231148 energy(sigma->0) = -156.63685465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5536688E-02 (-0.4767330E-04)
number of electron 68.0000082 magnetization
augmentation part 1.9973513 magnetization
Broyden mixing:
rms(total) = 0.72632E-02 rms(broyden)= 0.72586E-02
rms(prec ) = 0.89882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6834
6.7422 3.3758 2.1966 2.1966 1.3745 1.3745 1.1490 1.1490 0.4702 0.4702
0.9186 0.9186 0.6986 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5309.81722127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.98662996
PAW double counting = 5680.13881082 -5654.62783572
entropy T*S EENTRO = -0.11147576
eigenvalues EBANDS = -788.42677911
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.67966293 eV
energy without entropy = -156.56818717 energy(sigma->0) = -156.64250434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 124
total energy-change (2. order) :-0.3850566E-02 (-0.3000212E-04)
number of electron 68.0000082 magnetization
augmentation part 1.9972893 magnetization
Broyden mixing:
rms(total) = 0.63705E-02 rms(broyden)= 0.63694E-02
rms(prec ) = 0.77269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
6.9908 3.8444 2.3432 2.3432 1.5666 0.4702 0.4702 1.1428 1.1428 1.2697
1.1040 0.9329 0.9329 0.7000 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5310.11011509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.97965818
PAW double counting = 5679.96161340 -5654.45004114
entropy T*S EENTRO = -0.11141371
eigenvalues EBANDS = -788.13142329
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.68351350 eV
energy without entropy = -156.57209979 energy(sigma->0) = -156.64637559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 110
total energy-change (2. order) :-0.1957790E-02 (-0.1732366E-04)
number of electron 68.0000082 magnetization
augmentation part 1.9982027 magnetization
Broyden mixing:
rms(total) = 0.72363E-02 rms(broyden)= 0.71928E-02
rms(prec ) = 0.86860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7756
7.5578 4.3167 2.4213 2.4213 1.7053 1.3700 1.3700 0.4702 0.4702 1.1250
1.1250 0.5331 0.7008 0.9771 0.9771 0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5310.19148730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.97747229
PAW double counting = 5680.51492352 -5655.00342812
entropy T*S EENTRO = -0.11057993
eigenvalues EBANDS = -788.05057989
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.68547129 eV
energy without entropy = -156.57489135 energy(sigma->0) = -156.64861131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.8372138E-03 (-0.5597748E-05)
number of electron 68.0000082 magnetization
augmentation part 1.9980757 magnetization
Broyden mixing:
rms(total) = 0.55175E-02 rms(broyden)= 0.55171E-02
rms(prec ) = 0.66629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8520
7.9912 5.0717 2.5981 2.5981 1.8785 1.5345 0.4702 0.4702 1.3984 1.1339
1.1339 1.0808 1.0808 0.9051 0.9051 0.6998 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5310.24568677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.97627288
PAW double counting = 5680.13666465 -5654.62519110
entropy T*S EENTRO = -0.11069337
eigenvalues EBANDS = -787.99588293
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.68630850 eV
energy without entropy = -156.57561513 energy(sigma->0) = -156.64941071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4849025E-03 (-0.3537215E-05)
number of electron 68.0000082 magnetization
augmentation part 1.9976935 magnetization
Broyden mixing:
rms(total) = 0.71861E-03 rms(broyden)= 0.66736E-03
rms(prec ) = 0.82777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8774
8.4592 5.4177 3.0081 2.3028 2.3028 0.4702 0.4702 1.4027 1.1647 1.1647
1.2162 1.2162 0.5331 1.2072 0.7001 0.9425 0.9425 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5310.27172774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.97532495
PAW double counting = 5679.50294678 -5653.99148500
entropy T*S EENTRO = -0.11100690
eigenvalues EBANDS = -787.96905364
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.68679340 eV
energy without entropy = -156.57578650 energy(sigma->0) = -156.64979110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1981224E-03 (-0.1318150E-05)
number of electron 68.0000082 magnetization
augmentation part 1.9977458 magnetization
Broyden mixing:
rms(total) = 0.12585E-02 rms(broyden)= 0.12583E-02
rms(prec ) = 0.15277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9140
8.5962 5.7465 3.1450 2.6453 2.0680 1.6609 1.6609 0.4702 0.4702 1.1476
1.1476 1.2612 1.2612 0.5331 1.0416 1.0416 0.6999 0.8849 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5310.26687728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.97463421
PAW double counting = 5679.35597764 -5653.84446810
entropy T*S EENTRO = -0.11096853
eigenvalues EBANDS = -787.97349761
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.68699152 eV
energy without entropy = -156.57602299 energy(sigma->0) = -156.65000201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1133895E-03 (-0.7238760E-06)
number of electron 68.0000082 magnetization
augmentation part 1.9976276 magnetization
Broyden mixing:
rms(total) = 0.53464E-03 rms(broyden)= 0.52425E-03
rms(prec ) = 0.63534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9345
8.8324 5.9684 3.6209 2.5696 2.1995 2.1995 0.4702 0.4702 1.1631 1.1631
1.4037 1.3011 1.3011 0.5331 0.6999 1.0387 0.9995 0.9995 0.8785 0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5310.26338044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.97401126
PAW double counting = 5679.25669669 -5653.74513097
entropy T*S EENTRO = -0.11107909
eigenvalues EBANDS = -787.97643051
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.68710491 eV
energy without entropy = -156.57602583 energy(sigma->0) = -156.65007855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4541084E-04 (-0.2958924E-06)
number of electron 68.0000082 magnetization
augmentation part 1.9975435 magnetization
Broyden mixing:
rms(total) = 0.17490E-02 rms(broyden)= 0.17466E-02
rms(prec ) = 0.21111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9575
8.9141 6.2205 3.9954 2.5349 2.5349 1.9750 1.5500 1.5500 0.4702 0.4702
1.1517 1.1517 0.5331 1.1348 1.1348 1.1826 1.1442 0.7000 0.9602 0.8992
0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5310.26942107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.97396823
PAW double counting = 5679.30219710 -5653.79060276
entropy T*S EENTRO = -0.11115344
eigenvalues EBANDS = -787.97034653
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.68715032 eV
energy without entropy = -156.57599688 energy(sigma->0) = -156.65009918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1521995E-04 (-0.1206010E-06)
number of electron 68.0000082 magnetization
augmentation part 1.9976555 magnetization
Broyden mixing:
rms(total) = 0.17900E-03 rms(broyden)= 0.16396E-03
rms(prec ) = 0.20212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
8.9111 6.3862 4.0410 2.6309 2.4577 2.0407 1.6258 1.6258 0.4702 0.4702
1.1700 1.1700 1.3088 1.3088 0.5331 0.7000 1.0101 1.0101 1.0107 1.0107
0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5310.26996852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.97398582
PAW double counting = 5679.33146859 -5653.81990460
entropy T*S EENTRO = -0.11105757
eigenvalues EBANDS = -787.96989742
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.68716554 eV
energy without entropy = -156.57610798 energy(sigma->0) = -156.65014636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.9094779E-05 (-0.4665456E-07)
number of electron 68.0000082 magnetization
augmentation part 1.9976555 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3371.63204354
-Hartree energ DENC = -5310.27137471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.97399618
PAW double counting = 5679.33477944 -5653.82323207
entropy T*S EENTRO = -0.11102013
eigenvalues EBANDS = -787.96853150
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.68717464 eV
energy without entropy = -156.57615451 energy(sigma->0) = -156.65016793
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -92.4323 2 -93.7530 3 -57.3119 4 -57.4634 5 -58.9653
6 -57.3900 7 -58.4339 8 -58.5182 9 -59.7770 10 -41.1304
11 -41.1869 12 -41.2170 13 -41.2732 14 -41.2978 15 -41.2608
16 -41.3059 17 -41.2324 18 -41.3208 19 -41.2980 20 -46.8407
21 -42.0813 22 -42.1948 23 -42.1717 24 -42.2179 25 -42.2385
26 -42.2606 27 -42.6230 28 -42.4479 29 -42.6668 30 -79.4863
31 -80.9189
E-fermi : -3.7726 XC(G=0): -0.6041 alpha+bet : -0.2627
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5507 2.00000
2 -24.2625 2.00000
3 -17.9224 2.00000
4 -17.3133 2.00000
5 -17.0786 2.00000
6 -17.0717 2.00000
7 -16.3288 2.00000
8 -16.1956 2.00000
9 -15.9211 2.00000
10 -13.0030 2.00000
11 -11.8402 2.00000
12 -11.3241 2.00000
13 -11.2736 2.00000
14 -10.5795 2.00000
15 -10.3127 2.00000
16 -10.2848 2.00000
17 -10.1892 2.00000
18 -10.1385 2.00000
19 -9.9040 2.00000
20 -9.8446 2.00000
21 -9.6895 2.00000
22 -9.3786 2.00000
23 -9.1186 2.00000
24 -8.9842 2.00000
25 -8.8411 2.00000
26 -8.7470 2.00000
27 -8.1383 2.00000
28 -7.6951 2.00000
29 -7.2544 2.00000
30 -7.1264 2.00000
31 -7.0224 2.00000
32 -6.2118 2.00000
33 -5.6637 2.00000
34 -3.7873 1.12394
35 -3.7580 0.87606
36 -0.6628 -0.00000
37 -0.3001 -0.00000
38 -0.2526 -0.00000
39 -0.1133 -0.00000
40 0.0039 -0.00000
41 0.0719 -0.00000
42 0.2546 -0.00000
43 0.3119 -0.00000
44 0.3915 -0.00000
45 0.4274 -0.00000
46 0.4533 -0.00000
47 0.4898 -0.00000
48 0.5422 -0.00000
49 0.6058 -0.00000
50 0.6282 -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
19.494 27.203 -0.004 0.006 -0.002 -0.007 0.011 -0.005
27.203 37.967 -0.005 0.008 -0.003 -0.010 0.016 -0.006
-0.004 -0.005 4.336 -0.001 -0.000 8.088 -0.001 -0.000
0.006 0.008 -0.001 4.341 -0.001 -0.001 8.097 -0.001
-0.002 -0.003 -0.000 -0.001 4.336 -0.000 -0.001 8.088
-0.007 -0.010 8.088 -0.001 -0.000 15.097 -0.002 -0.001
0.011 0.016 -0.001 8.097 -0.001 -0.002 15.113 -0.002
-0.005 -0.006 -0.000 -0.001 8.088 -0.001 -0.002 15.096
total augmentation occupancy for first ion, spin component: 1
9.062 -4.246 -0.088 1.154 -0.134 0.051 -0.508 0.062
-4.246 2.122 0.074 -0.860 0.097 -0.042 0.349 -0.044
-0.088 0.074 4.324 -0.181 0.023 -1.163 0.095 -0.019
1.154 -0.860 -0.181 4.866 -0.093 0.096 -1.543 0.057
-0.134 0.097 0.023 -0.093 4.145 -0.019 0.057 -1.104
0.051 -0.042 -1.163 0.096 -0.019 0.325 -0.041 0.007
-0.508 0.349 0.095 -1.543 0.057 -0.041 0.509 -0.026
0.062 -0.044 -0.019 0.057 -1.104 0.007 -0.026 0.306
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2.42506 2.42506 2.42506
Ewald 582.40967 953.93693 1835.28377 -143.49234 182.97816 -342.42353
Hartree 1410.48274 1641.37007 2258.44406 -88.70246 124.32318 -231.19139
E(xc) -254.14088 -253.77088 -252.97207 -0.14040 0.05618 -0.27405
Local -2657.29481 -3252.40305 -4711.41947 227.69760 -293.97868 561.55931
n-local -65.87731 -62.92084 -60.27219 -1.77335 -0.12860 -2.59709
augment 3.12904 2.78013 0.91992 0.63598 -0.44157 0.84962
Kinetic 979.97387 977.86513 936.04827 8.73560 -3.97706 17.62581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1073705 9.2825611 8.4573452 2.9606187 8.8316115 3.5486865
in kB 0.2475173 2.0748199 1.8903693 0.6617517 1.9740245 0.7931955
external PRESSURE = 1.4042355 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7168.00
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.127E+02 -.212E+01 0.771E+02 0.132E+02 0.311E+01 -.787E+02 0.343E-01 -.462E+00 0.171E+01 -.279E-02 -.733E-02 0.187E-02
0.107E+03 -.234E+02 -.484E+02 -.105E+03 0.245E+02 0.500E+02 -.172E+01 -.941E+00 -.145E+01 -.258E-02 -.259E-03 -.918E-03
-.671E+02 0.861E+02 0.457E+02 0.654E+02 -.837E+02 -.447E+02 0.173E+01 -.234E+01 -.106E+01 0.161E-02 -.509E-02 -.232E-03
0.106E+03 0.150E+02 0.801E+02 -.103E+03 -.147E+02 -.783E+02 -.292E+01 -.298E+00 -.190E+01 -.402E-02 -.287E-02 -.139E-02
0.105E+03 -.867E+02 -.152E+03 -.108E+03 0.903E+02 0.156E+03 0.319E+01 -.355E+01 -.368E+01 -.157E-02 -.120E-02 0.342E-02
-.566E+02 -.815E+02 0.590E+02 0.524E+02 0.642E+02 -.683E+02 -.292E+01 0.127E+00 -.518E+01 -.763E-03 0.835E-03 0.284E-03
-.773E+01 0.396E+02 -.943E+02 0.724E+01 -.391E+02 0.925E+02 0.337E+00 -.635E+00 0.184E+01 -.193E-02 0.266E-02 -.551E-02
-.884E+01 -.101E+03 -.172E+02 0.828E+01 0.987E+02 0.171E+02 0.437E+00 0.226E+01 -.345E-01 -.213E-02 -.615E-02 -.156E-03
-.350E+02 -.147E+01 0.173E+03 0.354E+02 0.230E+01 -.179E+03 -.754E+00 -.118E+01 0.682E+01 -.199E-02 0.300E-03 0.513E-02
-.646E+02 0.110E+02 -.198E+02 0.695E+02 -.104E+02 0.225E+02 -.483E+01 -.511E+00 -.256E+01 0.838E-03 -.101E-02 0.243E-03
0.114E+02 0.713E+02 -.664E+01 -.137E+02 -.764E+02 0.813E+01 0.217E+01 0.485E+01 -.143E+01 0.967E-04 -.893E-03 0.823E-04
-.220E+02 0.161E+02 0.660E+02 0.231E+02 -.162E+02 -.716E+02 -.106E+01 0.724E-01 0.536E+01 0.401E-03 -.100E-02 -.555E-03
0.617E+02 -.394E+02 0.111E+01 -.653E+02 0.432E+02 0.362E+00 0.359E+01 -.378E+01 -.144E+01 -.117E-02 -.265E-03 -.126E-03
0.121E+02 -.273E+01 0.718E+02 -.114E+02 0.320E+01 -.772E+02 -.702E+00 -.470E+00 0.529E+01 -.680E-03 -.515E-03 -.725E-03
0.465E+02 0.573E+02 0.472E+01 -.487E+02 -.623E+02 -.377E+01 0.226E+01 0.481E+01 -.938E+00 -.601E-03 -.631E-03 -.725E-04
0.218E+02 0.199E+02 -.749E+02 -.227E+02 -.224E+02 0.801E+02 0.790E+00 0.252E+01 -.501E+01 -.194E-03 -.239E-03 0.613E-03
-.147E+02 -.665E+02 -.341E+02 0.172E+02 0.713E+02 0.350E+02 -.251E+01 -.485E+01 -.873E+00 -.240E-03 0.116E-03 0.111E-02
0.741E+02 -.224E+02 -.271E+00 -.792E+02 0.234E+02 -.197E+01 0.497E+01 -.994E+00 0.221E+01 -.751E-03 -.161E-03 0.586E-03
0.694E+01 -.445E+02 0.583E+02 -.863E+01 0.473E+02 -.647E+02 0.148E+01 -.269E+01 0.504E+01 -.907E-03 0.179E-02 -.328E-02
-.282E+02 -.684E+02 -.333E+02 0.384E+02 0.942E+02 0.568E+02 -.327E+01 -.905E+01 -.771E+01 0.108E-02 0.296E-02 0.256E-02
0.125E+02 0.639E+02 -.178E+02 -.138E+02 -.693E+02 0.178E+02 0.137E+01 0.532E+01 -.265E-01 -.801E-04 0.114E-02 -.848E-03
-.622E+02 0.415E+01 -.310E+02 0.677E+02 -.379E+01 0.320E+02 -.531E+01 -.357E+00 -.999E+00 -.916E-03 0.283E-03 -.788E-03
0.257E+02 -.181E+02 -.589E+02 -.285E+02 0.206E+02 0.632E+02 0.268E+01 -.239E+01 -.415E+01 0.130E-03 0.609E-04 -.143E-02
0.116E+02 -.470E+02 0.459E+02 -.129E+02 0.495E+02 -.508E+02 0.124E+01 -.248E+01 0.473E+01 -.114E-03 -.130E-02 0.674E-03
0.258E+02 -.455E+02 -.433E+02 -.286E+02 0.483E+02 0.474E+02 0.269E+01 -.271E+01 -.395E+01 0.140E-03 -.135E-02 -.631E-03
-.627E+02 -.285E+02 -.134E+02 0.681E+02 0.292E+02 0.143E+02 -.528E+01 -.675E+00 -.860E+00 -.993E-03 -.807E-03 -.126E-03
-.693E+02 0.116E+02 0.411E+02 0.770E+02 -.129E+02 -.435E+02 -.604E+01 0.101E+01 0.195E+01 -.519E-03 0.102E-03 0.694E-03
0.327E+02 0.389E+02 0.571E+02 -.372E+02 -.433E+02 -.612E+02 0.364E+01 0.353E+01 0.351E+01 -.682E-04 0.312E-03 0.968E-03
0.783E+01 -.595E+02 0.418E+02 -.965E+01 0.670E+02 -.433E+02 0.144E+01 -.593E+01 0.141E+01 -.340E-03 -.279E-03 0.107E-02
-.491E+02 0.130E+03 -.122E+03 0.669E+02 -.158E+03 0.130E+03 -.178E+02 0.286E+02 -.847E+01 -.146E-02 -.557E-02 0.602E-02
-.727E+02 0.142E+03 -.277E+02 0.867E+02 -.168E+03 0.442E+02 -.140E+02 0.258E+02 -.165E+02 -.772E-02 0.423E-02 0.512E-02
-----------------------------------------------------------------------------------------------
0.351E+02 -.326E+02 0.283E+02 0.171E-12 0.171E-12 -.128E-12 -.351E+02 0.326E+02 -.284E+02 -.302E-01 -.221E-01 0.137E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.12902 8.51726 7.98152 0.482051 0.528468 0.145469
12.06558 9.21411 8.52868 0.015566 0.158076 0.133227
3.29650 7.13050 7.52250 -0.037663 0.062821 -0.034100
0.49490 8.33749 7.07203 -0.068758 -0.017538 -0.150720
1.10010 9.15878 10.42610 0.062459 0.026369 -0.039849
2.85090 10.18630 7.63342 -7.132589 -17.136103 -14.461204
12.46887 8.39954 10.16267 -0.157087 -0.117533 0.055532
12.52308 11.04459 8.51470 -0.128185 0.037630 -0.085978
13.02742 8.69723 6.01283 -0.361774 -0.344428 0.904887
4.25718 7.23488 8.03401 0.139175 0.059151 0.143449
2.86124 6.16957 7.80097 -0.113317 -0.322058 0.066843
3.49840 7.12034 6.44825 0.006320 0.003533 -0.245224
27.76931 9.10488 7.37090 -0.027915 0.080597 0.026532
0.64724 8.43456 5.98654 -0.007055 0.006368 -0.035989
0.04145 7.35577 7.26405 0.001941 -0.109781 0.013673
0.94546 8.67239 11.39720 -0.025263 -0.037220 0.115941
1.60168 10.12713 10.59701 0.009962 0.033101 -0.001897
0.11285 9.35544 9.97695 -0.103847 0.029590 -0.025011
2.58493 10.65715 6.71722 -0.205804 0.126037 -1.380920
3.06988 10.76544 8.14449 6.983222 16.747773 15.822927
12.19312 7.33785 10.16270 0.008065 -0.055377 -0.021294
13.54590 8.48021 10.35848 0.200509 0.006306 0.012351
11.93102 8.88731 10.98340 -0.070317 0.078575 0.073294
12.27569 11.53046 7.56388 -0.036378 0.040662 -0.083809
11.98240 11.57411 9.30690 -0.094529 0.050109 0.100984
13.60042 11.17090 8.69147 0.179305 -0.050687 0.036028
14.01789 8.53153 5.70034 1.692492 -0.305377 -0.434065
12.39221 8.08219 5.41738 -0.829817 -0.857352 -0.492824
12.78018 9.70320 5.79857 -0.379631 1.574061 -0.159115
1.88838 8.29713 9.62234 0.038579 -0.090173 0.037128
12.92948 8.37608 7.39349 -0.039718 -0.205600 -0.036266
-----------------------------------------------------------------------------------
total drift: 0.013863 -0.001350 -0.006401
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -156.6871746395 eV
energy without entropy= -156.5761545111 energy(sigma->0) = -156.65016793
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 0.2 %
volume of typ 3: 0.0 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.680 0.981 0.258 1.918
2 0.724 0.906 0.196 1.826
3 0.674 1.511 0.018 2.203
4 0.673 1.502 0.017 2.192
5 0.667 1.453 0.042 2.161
6 0.738 1.569 0.023 2.330
7 0.674 1.501 0.018 2.193
8 0.674 1.496 0.018 2.188
9 0.676 1.511 0.044 2.231
10 0.163 0.002 0.000 0.165
11 0.164 0.002 0.000 0.166
12 0.163 0.002 0.000 0.166
13 0.163 0.002 0.000 0.165
14 0.162 0.002 0.000 0.164
15 0.162 0.002 0.000 0.165
16 0.168 0.002 0.000 0.170
17 0.167 0.002 0.000 0.169
18 0.167 0.002 0.000 0.169
19 0.169 0.003 0.000 0.172
20 0.259 0.007 0.000 0.267
21 0.162 0.002 0.000 0.164
22 0.161 0.002 0.000 0.163
23 0.162 0.002 0.000 0.164
24 0.162 0.002 0.000 0.165
25 0.162 0.002 0.000 0.164
26 0.161 0.002 0.000 0.163
27 0.177 0.003 0.000 0.180
28 0.174 0.002 0.000 0.177
29 0.177 0.002 0.000 0.179
30 1.240 2.930 0.012 4.183
31 1.244 2.919 0.012 4.176
--------------------------------------------------
tot 12.07 18.33 0.66 31.06
total amount of memory used by VASP MPI-rank0 506619. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2503. kBytes
fftplans : 125301. kBytes
grid : 296576. kBytes
one-center: 95. kBytes
wavefun : 52144. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 247.624
User time (sec): 225.100
System time (sec): 22.524
Elapsed time (sec): 247.683
Maximum memory used (kb): 1427224.
Average memory used (kb): N/A
Minor page faults: 348577
Major page faults: 0
Voluntary context switches: 4868