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 2024.08.01 08:51:18
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
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 = 0.75 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 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 0.411 0.623 0.507- 3 1.01 4 1.01 33 1.78
2 0.325 0.706 0.428- 30 1.07
3 0.384 0.668 0.542- 1 1.01
4 0.437 0.654 0.459- 1 1.01
5 0.447 0.528 0.742- 26 1.10
6 0.430 0.622 0.672- 26 1.10
7 0.366 0.577 0.742- 26 1.10
8 0.581 0.469 0.495- 27 1.10
9 0.544 0.577 0.506- 27 1.10
10 0.545 0.502 0.599- 27 1.10
11 0.188 0.539 0.653- 28 1.10
12 0.185 0.424 0.623- 28 1.10
13 0.263 0.475 0.654- 28 1.10
14 0.133 0.277 0.409- 29 1.10
15 0.114 0.375 0.471- 29 1.11
16 0.137 0.383 0.357- 29 1.10
17 0.309 0.796 0.508- 30 1.09
18 0.281 0.803 0.398- 30 1.07
19 0.250 0.719 0.469- 30 1.05
20 0.206 0.552 0.342- 31 1.09
21 0.295 0.556 0.338- 31 1.09
22 0.252 0.467 0.287- 31 1.09
23 0.370 0.390 0.418- 25 1.10
24 0.348 0.369 0.527- 25 1.10
25 0.347 0.422 0.476- 23 1.10 24 1.10 32 1.86 33 1.87
26 0.409 0.560 0.700- 7 1.10 5 1.10 6 1.10 34 1.42
27 0.540 0.506 0.526- 8 1.10 9 1.10 10 1.10 35 1.42
28 0.215 0.486 0.619- 11 1.10 13 1.10 12 1.10 36 1.43
29 0.147 0.347 0.420- 14 1.10 16 1.10 15 1.11 37 1.43
30 0.292 0.757 0.451- 19 1.05 2 1.07 18 1.07 17 1.09
31 0.252 0.512 0.345- 20 1.09 21 1.09 22 1.09 32 1.86
32 0.258 0.448 0.451- 36 1.66 37 1.67 25 1.86 31 1.86
33 0.405 0.506 0.525- 35 1.65 34 1.65 1 1.78 25 1.87
34 0.387 0.501 0.633- 26 1.42 33 1.65
35 0.479 0.469 0.496- 27 1.42 33 1.65
36 0.225 0.513 0.529- 28 1.43 32 1.66
37 0.216 0.352 0.445- 29 1.43 32 1.67
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.411321270 0.623416580 0.507496710
0.324827860 0.706364580 0.428146960
0.383875890 0.668112720 0.541633700
0.437240000 0.653585260 0.458526200
0.447111250 0.527975010 0.742222960
0.430238750 0.621506290 0.671667470
0.365670050 0.577363550 0.742240070
0.581325480 0.468576140 0.495483620
0.543686540 0.576780250 0.505872980
0.545093860 0.502286020 0.599019740
0.187738850 0.539255520 0.653333960
0.185490190 0.424029590 0.622974640
0.263196110 0.474896090 0.653510280
0.133440970 0.276872650 0.409260790
0.113741930 0.374869350 0.471486360
0.137110850 0.383412060 0.356810600
0.309240810 0.796090320 0.507991670
0.280907900 0.803181710 0.397909270
0.249763100 0.719332860 0.468519220
0.206432500 0.552144510 0.342092680
0.294689600 0.556493910 0.338188230
0.252376580 0.467002920 0.287116880
0.369621200 0.390356050 0.417700730
0.347589020 0.369181100 0.527168790
0.347001720 0.422078010 0.476356630
0.408853750 0.560081110 0.700202120
0.540139480 0.506318910 0.525885600
0.215250760 0.485864170 0.618875290
0.147094070 0.347325790 0.419608840
0.291720720 0.757189730 0.450838100
0.251813700 0.511691690 0.344776220
0.258250120 0.448138030 0.450866190
0.405054120 0.506382580 0.525295920
0.387042700 0.500866200 0.632547160
0.479241100 0.468568060 0.495503040
0.225157100 0.513002850 0.528507620
0.215997900 0.352436950 0.444824630
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
----------------------------------------------------------------------------------------
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)
0.050000000 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
0.050000000 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= 63
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 23 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 88.0000 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 121.62 820.74
Fermi-wavevector in a.u.,A,eV,Ry = 0.441061 0.833484 2.646801 0.194534
Thomas-Fermi vector in A = 1.416130
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 19
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 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)
0.41132127 0.62341658 0.50749671
0.32482786 0.70636458 0.42814696
0.38387589 0.66811272 0.54163370
0.43724000 0.65358526 0.45852620
0.44711125 0.52797501 0.74222296
0.43023875 0.62150629 0.67166747
0.36567005 0.57736355 0.74224007
0.58132548 0.46857614 0.49548362
0.54368654 0.57678025 0.50587298
0.54509386 0.50228602 0.59901974
0.18773885 0.53925552 0.65333396
0.18549019 0.42402959 0.62297464
0.26319611 0.47489609 0.65351028
0.13344097 0.27687265 0.40926079
0.11374193 0.37486935 0.47148636
0.13711085 0.38341206 0.35681060
0.30924081 0.79609032 0.50799167
0.28090790 0.80318171 0.39790927
0.24976310 0.71933286 0.46851922
0.20643250 0.55214451 0.34209268
0.29468960 0.55649391 0.33818823
0.25237658 0.46700292 0.28711688
0.36962120 0.39035605 0.41770073
0.34758902 0.36918110 0.52716879
0.34700172 0.42207801 0.47635663
0.40885375 0.56008111 0.70020212
0.54013948 0.50631891 0.52588560
0.21525076 0.48586417 0.61887529
0.14709407 0.34732579 0.41960884
0.29172072 0.75718973 0.45083810
0.25181370 0.51169169 0.34477622
0.25825012 0.44813803 0.45086619
0.40505412 0.50638258 0.52529592
0.38704270 0.50086620 0.63254716
0.47924110 0.46856806 0.49550304
0.22515710 0.51300285 0.52850762
0.21599790 0.35243695 0.44482463
position of ions in cartesian coordinates (Angst):
8.22642540 9.35124870 7.61245065
6.49655720 10.59546870 6.42220440
7.67751780 10.02169080 8.12450550
8.74480000 9.80377890 6.87789300
8.94222500 7.91962515 11.13334440
8.60477500 9.32259435 10.07501205
7.31340100 8.66045325 11.13360105
11.62650960 7.02864210 7.43225430
10.87373080 8.65170375 7.58809470
10.90187720 7.53429030 8.98529610
3.75477700 8.08883280 9.80000940
3.70980380 6.36044385 9.34461960
5.26392220 7.12344135 9.80265420
2.66881940 4.15308975 6.13891185
2.27483860 5.62304025 7.07229540
2.74221700 5.75118090 5.35215900
6.18481620 11.94135480 7.61987505
5.61815800 12.04772565 5.96863905
4.99526200 10.78999290 7.02778830
4.12865000 8.28216765 5.13139020
5.89379200 8.34740865 5.07282345
5.04753160 7.00504380 4.30675320
7.39242400 5.85534075 6.26551095
6.95178040 5.53771650 7.90753185
6.94003440 6.33117015 7.14534945
8.17707500 8.40121665 10.50303180
10.80278960 7.59478365 7.88828400
4.30501520 7.28796255 9.28312935
2.94188140 5.20988685 6.29413260
5.83441440 11.35784595 6.76257150
5.03627400 7.67537535 5.17164330
5.16500240 6.72207045 6.76299285
8.10108240 7.59573870 7.87943880
7.74085400 7.51299300 9.48820740
9.58482200 7.02852090 7.43254560
4.50314200 7.69504275 7.92761430
4.31995800 5.28655425 6.67236945
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 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 140 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 283371. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4169. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 88.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2543
Maximum index for augmentation-charges 1527 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6671373E+03 (-0.2138594E+04)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -8982.47377643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.02193043
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = -0.05374671
eigenvalues EBANDS = -584.37215239
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 667.13732284 eV
energy without entropy = 667.19106955 energy(sigma->0) = 667.15523841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5849985E+03 (-0.5477212E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -8982.47377643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.02193043
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01177016
eigenvalues EBANDS = -1169.43614067
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.13885143 eV
energy without entropy = 82.12708127 energy(sigma->0) = 82.13492804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2754755E+03 (-0.2741607E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -8982.47377643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.02193043
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01159853
eigenvalues EBANDS = -1444.91149600
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.33667553 eV
energy without entropy = -193.34827406 energy(sigma->0) = -193.34054171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2870777E+02 (-0.2863443E+02)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -8982.47377643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.02193043
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.04326196
eigenvalues EBANDS = -1473.65092784
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.04444394 eV
energy without entropy = -222.08770590 energy(sigma->0) = -222.05886459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6443517E+00 (-0.6436522E+00)
number of electron 87.9999990 magnetization
augmentation part 4.4095705 magnetization
Broyden mixing:
rms(total) = 0.27585E+01 rms(broyden)= 0.27557E+01
rms(prec ) = 0.29996E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -8982.47377643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.02193043
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.04356022
eigenvalues EBANDS = -1474.29557783
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.68879567 eV
energy without entropy = -222.73235589 energy(sigma->0) = -222.70331574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2062827E+02 (-0.5105295E+01)
number of electron 87.9999991 magnetization
augmentation part 3.7556961 magnetization
Broyden mixing:
rms(total) = 0.13464E+01 rms(broyden)= 0.13460E+01
rms(prec ) = 0.14239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
1.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9179.62391493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.18435250
PAW double counting = 4316.50216080 -4296.13279706
entropy T*S EENTRO = 0.01804080
eigenvalues EBANDS = -1265.41256923
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.06052638 eV
energy without entropy = -202.07856718 energy(sigma->0) = -202.06653998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2715391E+01 (-0.8128198E+00)
number of electron 87.9999992 magnetization
augmentation part 3.6313488 magnetization
Broyden mixing:
rms(total) = 0.65851E+00 rms(broyden)= 0.65836E+00
rms(prec ) = 0.69540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
1.3505 1.6757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9273.94982336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.61498166
PAW double counting = 6270.37284157 -6250.41056775
entropy T*S EENTRO = 0.01163502
eigenvalues EBANDS = -1173.38840303
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.34513516 eV
energy without entropy = -199.35677018 energy(sigma->0) = -199.34901350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7737605E+00 (-0.1081220E+00)
number of electron 87.9999992 magnetization
augmentation part 3.6783573 magnetization
Broyden mixing:
rms(total) = 0.17720E+00 rms(broyden)= 0.17715E+00
rms(prec ) = 0.20792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
2.3044 1.1512 1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9318.85748683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.17561305
PAW double counting = 7364.70290449 -7344.72488063
entropy T*S EENTRO = 0.01194079
eigenvalues EBANDS = -1130.28366623
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.57137464 eV
energy without entropy = -198.58331543 energy(sigma->0) = -198.57535490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1771962E+00 (-0.2073279E-01)
number of electron 87.9999992 magnetization
augmentation part 3.6468788 magnetization
Broyden mixing:
rms(total) = 0.58264E-01 rms(broyden)= 0.58220E-01
rms(prec ) = 0.87869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
2.2388 1.0673 1.0673 1.6124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9351.26083281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.71192635
PAW double counting = 7763.05946247 -7743.17643543
entropy T*S EENTRO = 0.01238042
eigenvalues EBANDS = -1099.14488020
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.39417846 eV
energy without entropy = -198.40655888 energy(sigma->0) = -198.39830527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3202122E-01 (-0.3722926E-02)
number of electron 87.9999992 magnetization
augmentation part 3.6430649 magnetization
Broyden mixing:
rms(total) = 0.36020E-01 rms(broyden)= 0.36009E-01
rms(prec ) = 0.61425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
2.0827 2.0827 1.1507 1.2166 1.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9362.95565892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.92313675
PAW double counting = 7751.09915766 -7731.17102508
entropy T*S EENTRO = 0.01219043
eigenvalues EBANDS = -1087.67415882
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36215724 eV
energy without entropy = -198.37434767 energy(sigma->0) = -198.36622072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1961079E-01 (-0.1861660E-02)
number of electron 87.9999992 magnetization
augmentation part 3.6476387 magnetization
Broyden mixing:
rms(total) = 0.19680E-01 rms(broyden)= 0.19672E-01
rms(prec ) = 0.38666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6114
2.6321 2.6321 1.2324 1.0448 1.0636 1.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9376.78912554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.11353221
PAW double counting = 7715.40865255 -7695.45039618
entropy T*S EENTRO = 0.01190465
eigenvalues EBANDS = -1074.04131487
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.34254645 eV
energy without entropy = -198.35445110 energy(sigma->0) = -198.34651467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1071210E-01 (-0.1148793E-02)
number of electron 87.9999992 magnetization
augmentation part 3.6433824 magnetization
Broyden mixing:
rms(total) = 0.13602E-01 rms(broyden)= 0.13595E-01
rms(prec ) = 0.24740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
3.2277 2.4693 0.9855 1.2954 1.2954 1.1424 1.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9389.29893670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.33188409
PAW double counting = 7708.85858286 -7688.89823331
entropy T*S EENTRO = 0.01196058
eigenvalues EBANDS = -1061.74129261
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.33183435 eV
energy without entropy = -198.34379494 energy(sigma->0) = -198.33582121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4182799E-02 (-0.9055068E-03)
number of electron 87.9999992 magnetization
augmentation part 3.6384529 magnetization
Broyden mixing:
rms(total) = 0.11123E-01 rms(broyden)= 0.11110E-01
rms(prec ) = 0.16929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7688
4.1408 2.4355 2.0692 1.2043 1.0383 1.0383 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9397.26731033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.42053243
PAW double counting = 7708.06077455 -7688.10006527
entropy T*S EENTRO = 0.01216292
eigenvalues EBANDS = -1053.86631218
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.33601715 eV
energy without entropy = -198.34818007 energy(sigma->0) = -198.34007146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8980185E-02 (-0.3095369E-03)
number of electron 87.9999992 magnetization
augmentation part 3.6412031 magnetization
Broyden mixing:
rms(total) = 0.53028E-02 rms(broyden)= 0.52986E-02
rms(prec ) = 0.88020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8510
5.0028 2.5431 2.3200 1.2114 1.2114 1.0976 1.0976 1.0873 1.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9401.67199838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.41464578
PAW double counting = 7704.71835681 -7684.74777160
entropy T*S EENTRO = 0.01205127
eigenvalues EBANDS = -1049.47448194
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.34499734 eV
energy without entropy = -198.35704860 energy(sigma->0) = -198.34901442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8283083E-02 (-0.1021692E-03)
number of electron 87.9999992 magnetization
augmentation part 3.6404553 magnetization
Broyden mixing:
rms(total) = 0.31907E-02 rms(broyden)= 0.31892E-02
rms(prec ) = 0.54155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
6.1819 2.8365 2.3034 1.6301 1.0835 1.0835 1.1585 1.1585 0.9792 0.9792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9403.99827127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.42548561
PAW double counting = 7707.53198177 -7687.56281124
entropy T*S EENTRO = 0.01203583
eigenvalues EBANDS = -1047.16590186
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.35328042 eV
energy without entropy = -198.36531625 energy(sigma->0) = -198.35729236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6745464E-02 (-0.6261993E-04)
number of electron 87.9999992 magnetization
augmentation part 3.6400622 magnetization
Broyden mixing:
rms(total) = 0.20396E-02 rms(broyden)= 0.20387E-02
rms(prec ) = 0.34138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0512
6.7751 3.5513 2.4289 1.9267 1.3329 1.2505 0.9661 1.1147 1.1147 1.0512
1.0512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9404.64565148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.41162632
PAW double counting = 7708.13512023 -7688.16510358
entropy T*S EENTRO = 0.01206556
eigenvalues EBANDS = -1046.51228366
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36002588 eV
energy without entropy = -198.37209144 energy(sigma->0) = -198.36404773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5481124E-02 (-0.5599755E-04)
number of electron 87.9999992 magnetization
augmentation part 3.6398584 magnetization
Broyden mixing:
rms(total) = 0.16417E-02 rms(broyden)= 0.16414E-02
rms(prec ) = 0.21377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0988
7.4234 3.8843 2.4498 2.4498 1.4336 1.0755 1.0755 1.1333 1.1333 1.1354
0.9956 0.9956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9405.08228082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.40588081
PAW double counting = 7711.11424890 -7691.14521091
entropy T*S EENTRO = 0.01208109
eigenvalues EBANDS = -1046.07442681
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36550701 eV
energy without entropy = -198.37758809 energy(sigma->0) = -198.36953404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1545731E-02 (-0.1408218E-04)
number of electron 87.9999992 magnetization
augmentation part 3.6402316 magnetization
Broyden mixing:
rms(total) = 0.78034E-03 rms(broyden)= 0.77943E-03
rms(prec ) = 0.11221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1475
7.8143 4.3794 2.5423 2.5423 1.5804 1.5804 1.0673 1.0673 1.2084 1.1144
1.1144 0.9535 0.9535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9405.08029136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.39902803
PAW double counting = 7709.15689463 -7689.18719280
entropy T*S EENTRO = 0.01205985
eigenvalues EBANDS = -1046.07175182
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36705274 eV
energy without entropy = -198.37911259 energy(sigma->0) = -198.37107269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.7571985E-03 (-0.4072910E-05)
number of electron 87.9999992 magnetization
augmentation part 3.6401637 magnetization
Broyden mixing:
rms(total) = 0.56215E-03 rms(broyden)= 0.56195E-03
rms(prec ) = 0.74515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1809
8.0655 5.0666 2.8308 2.4744 2.1169 1.0731 1.0731 1.2842 1.2842 1.1608
1.1608 0.9890 0.9890 0.9639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9405.12965974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.39901600
PAW double counting = 7708.89094297 -7688.92147706
entropy T*S EENTRO = 0.01205664
eigenvalues EBANDS = -1046.02288947
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36780993 eV
energy without entropy = -198.37986657 energy(sigma->0) = -198.37182881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2859344E-03 (-0.1022481E-05)
number of electron 87.9999992 magnetization
augmentation part 3.6401322 magnetization
Broyden mixing:
rms(total) = 0.31024E-03 rms(broyden)= 0.31015E-03
rms(prec ) = 0.43734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1762
8.3210 5.2837 2.8942 2.5541 2.0681 1.5603 1.0783 1.0783 1.2737 1.2737
1.1588 1.1588 0.9840 0.9776 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9405.16257914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.39936498
PAW double counting = 7708.90656587 -7688.93701811
entropy T*S EENTRO = 0.01206222
eigenvalues EBANDS = -1045.99069243
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36809587 eV
energy without entropy = -198.38015809 energy(sigma->0) = -198.37211661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1610682E-03 (-0.6710671E-06)
number of electron 87.9999992 magnetization
augmentation part 3.6400574 magnetization
Broyden mixing:
rms(total) = 0.19949E-03 rms(broyden)= 0.19929E-03
rms(prec ) = 0.27642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1822
8.3690 5.7304 3.1971 2.5160 2.2401 1.8994 1.0797 1.0797 1.2084 1.2084
1.2037 1.1580 1.1580 0.9270 0.9270 1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9405.17108219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.39912188
PAW double counting = 7708.91739667 -7688.94778912
entropy T*S EENTRO = 0.01206808
eigenvalues EBANDS = -1045.98217300
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36825694 eV
energy without entropy = -198.38032502 energy(sigma->0) = -198.37227963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.7331589E-04 (-0.1701138E-06)
number of electron 87.9999992 magnetization
augmentation part 3.6400535 magnetization
Broyden mixing:
rms(total) = 0.17449E-03 rms(broyden)= 0.17445E-03
rms(prec ) = 0.21507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2112
8.3752 6.1807 3.6837 2.7135 2.3846 1.9124 1.5030 1.2422 1.2422 1.0804
1.0804 1.1099 1.1099 1.1413 0.9445 0.9445 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9405.19137708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.39931877
PAW double counting = 7708.94090561 -7688.97123991
entropy T*S EENTRO = 0.01206614
eigenvalues EBANDS = -1045.96220452
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36833025 eV
energy without entropy = -198.38039640 energy(sigma->0) = -198.37235230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.4248771E-04 (-0.1012988E-06)
number of electron 87.9999992 magnetization
augmentation part 3.6400580 magnetization
Broyden mixing:
rms(total) = 0.96694E-04 rms(broyden)= 0.96663E-04
rms(prec ) = 0.11855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2482
8.6358 6.4775 4.2554 2.6749 2.4968 2.1487 1.5859 1.0747 1.0747 1.2424
1.2424 1.4213 1.1198 1.1198 0.9765 0.9765 1.0123 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9405.20803896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.39941957
PAW double counting = 7708.92223925 -7688.95264141
entropy T*S EENTRO = 0.01206398
eigenvalues EBANDS = -1045.94561591
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36837274 eV
energy without entropy = -198.38043672 energy(sigma->0) = -198.37239407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1683380E-04 (-0.5578942E-07)
number of electron 87.9999992 magnetization
augmentation part 3.6400828 magnetization
Broyden mixing:
rms(total) = 0.42806E-04 rms(broyden)= 0.42726E-04
rms(prec ) = 0.57952E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2432
8.7484 6.6820 4.5737 2.9032 2.4938 1.8688 1.6748 1.6748 1.2604 1.2604
1.0744 1.0744 1.1305 1.1305 1.2176 1.0009 1.0009 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9405.21141984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.39928714
PAW double counting = 7708.90219194 -7688.93261704
entropy T*S EENTRO = 0.01206321
eigenvalues EBANDS = -1045.94209572
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36838957 eV
energy without entropy = -198.38045278 energy(sigma->0) = -198.37241064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.6644756E-05 (-0.1576994E-07)
number of electron 87.9999992 magnetization
augmentation part 3.6400828 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6430.37671465
-Hartree energ DENC = -9405.21187550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.39925618
PAW double counting = 7708.91671505 -7688.94714117
entropy T*S EENTRO = 0.01206338
eigenvalues EBANDS = -1045.94161489
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36839622 eV
energy without entropy = -198.38045960 energy(sigma->0) = -198.37241735
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -72.3525 2 -41.3706 3 -43.1769 4 -43.2312 5 -41.5135
6 -41.5144 7 -41.5258 8 -41.4750 9 -41.4558 10 -41.4969
11 -41.3664 12 -41.3447 13 -41.2195 14 -41.4763 15 -41.4582
16 -41.5076 17 -41.3033 18 -41.3309 19 -41.4819 20 -41.4008
21 -41.4344 22 -41.4562 23 -41.5720 24 -41.6167 25 -57.5392
26 -59.2109 27 -59.1631 28 -59.0214 29 -59.2158 30 -57.4468
31 -57.5310 32 -93.0477 33 -93.4339 34 -79.9630 35 -79.8687
36 -79.7552 37 -79.8097
E-fermi : -5.3460 XC(G=0): -0.9457 alpha+bet : -0.4895
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9359 2.00000
2 -24.7232 2.00000
3 -24.5146 2.00000
4 -24.2422 2.00000
5 -20.3567 2.00000
6 -17.3213 2.00000
7 -16.8284 2.00000
8 -16.7637 2.00000
9 -16.3498 2.00000
10 -16.2483 2.00000
11 -16.0867 2.00000
12 -15.9958 2.00000
13 -12.7204 2.00000
14 -12.2300 2.00000
15 -11.8494 2.00000
16 -11.2756 2.00000
17 -11.1356 2.00000
18 -10.8719 2.00000
19 -10.6602 2.00000
20 -10.5133 2.00000
21 -10.4593 2.00000
22 -10.1979 2.00000
23 -10.1258 2.00000
24 -10.0979 2.00000
25 -10.0631 2.00000
26 -9.9085 2.00000
27 -9.6404 2.00000
28 -9.5466 2.00000
29 -9.1373 2.00000
30 -9.0255 2.00000
31 -9.0067 2.00000
32 -8.6820 2.00000
33 -8.6202 2.00000
34 -7.9591 2.00000
35 -7.4006 2.00000
36 -7.2192 2.00000
37 -7.1828 2.00000
38 -6.7687 2.00000
39 -6.4631 2.00000
40 -6.2461 2.00000
41 -6.1536 2.00000
42 -6.0534 2.00001
43 -5.8759 2.00116
44 -5.5139 1.99883
45 -0.5676 -0.00000
46 -0.1181 -0.00000
47 0.0542 0.00000
48 0.1274 0.00000
49 0.2480 0.00000
50 0.3549 0.00000
51 0.4974 0.00000
52 0.5279 0.00000
53 0.5837 0.00000
54 0.7558 0.00000
55 0.7911 0.00000
56 0.8276 0.00000
57 0.8393 0.00000
58 0.9264 0.00000
59 0.9885 0.00000
60 1.0161 0.00000
61 1.0760 0.00000
62 1.1313 0.00000
63 1.1916 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.794 16.561 -0.003 0.001 0.000 -0.008 0.003 0.002
16.561 19.885 -0.003 0.001 0.000 -0.010 0.003 0.002
-0.003 -0.003 -7.140 0.002 0.004 -9.859 0.003 0.006
0.001 0.001 0.002 -7.118 0.045 0.003 -9.826 0.070
0.000 0.000 0.004 0.045 -7.102 0.006 0.070 -9.800
-0.008 -0.010 -9.859 0.003 0.006 -12.957 0.004 0.009
0.003 0.003 0.003 -9.826 0.070 0.004 -12.905 0.108
0.002 0.002 0.006 0.070 -9.800 0.009 0.108 -12.866
total augmentation occupancy for first ion, spin component: 1
8.049 -3.776 0.461 -0.135 -0.086 -0.134 0.035 0.023
-3.776 1.821 -0.374 0.126 0.084 0.083 -0.022 -0.015
0.461 -0.374 2.458 -0.041 -0.058 -0.474 0.014 0.022
-0.135 0.126 -0.041 2.337 -0.243 0.013 -0.389 0.169
-0.086 0.084 -0.058 -0.243 2.250 0.021 0.169 -0.327
-0.134 0.083 -0.474 0.013 0.021 0.096 -0.004 -0.006
0.035 -0.022 0.014 -0.389 0.169 -0.004 0.074 -0.046
0.023 -0.015 0.022 0.169 -0.327 -0.006 -0.046 0.057
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.46909 6.46909 6.46909
Ewald 1983.41444 2208.67710 2238.28221 678.94706 395.07956 490.55189
Hartree 2874.48869 3313.11766 3217.60592 561.05427 279.24926 492.48119
E(xc) -345.66868 -345.88886 -345.62605 0.17576 0.25909 -0.09553
Local -5756.38021 -6428.66686 -6346.41624 -1232.42233 -659.89578 -997.36588
n-local -136.36128 -141.59772 -137.29186 3.72961 2.42514 0.86080
augment 17.36674 19.16113 17.46193 -0.91322 -0.87781 -0.12630
Kinetic 1355.75588 1362.94538 1347.58241 -12.56208 -17.05469 12.99374
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9153287 -5.7830808 -1.9325996 -1.9909327 -0.8152274 -0.7000833
in kB -0.3258931 -2.0590047 -0.6880816 -0.7088505 -0.2902531 -0.2492572
external PRESSURE = -1.0243265 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.861E+02 -.191E+03 0.606E+02 0.888E+02 0.182E+03 -.565E+02 -.292E+01 0.817E+01 -.398E+01 0.165E-04 -.148E-03 -.741E-05
-.243E+02 -.156E+01 0.365E+02 0.290E+02 -.317E+01 -.387E+02 -.358E+01 0.442E+01 0.192E+01 0.158E-04 -.373E-04 -.706E-05
0.238E+02 -.833E+02 -.370E+02 -.282E+02 0.885E+02 0.410E+02 0.405E+01 -.499E+01 -.382E+01 0.189E-04 -.506E-04 -.193E-04
-.569E+02 -.636E+02 0.679E+02 0.609E+02 0.669E+02 -.736E+02 -.386E+01 -.336E+01 0.539E+01 -.729E-05 -.387E-04 0.208E-04
-.565E+02 0.180E+02 -.720E+02 0.604E+02 -.204E+02 0.752E+02 -.386E+01 0.242E+01 -.321E+01 -.213E-04 -.257E-05 -.441E-04
-.398E+02 -.731E+02 -.235E+02 0.420E+02 0.778E+02 0.214E+02 -.220E+01 -.468E+01 0.218E+01 -.113E-04 -.267E-04 -.134E-04
0.381E+02 -.293E+02 -.738E+02 -.425E+02 0.307E+02 0.771E+02 0.440E+01 -.132E+01 -.322E+01 0.423E-05 -.173E-05 -.277E-04
-.834E+02 0.322E+02 0.257E+02 0.877E+02 -.351E+02 -.281E+02 -.424E+01 0.293E+01 0.235E+01 -.351E-04 0.187E-04 -.668E-06
-.546E+02 -.650E+02 0.188E+02 0.551E+02 0.705E+02 -.203E+02 -.346E+00 -.537E+01 0.151E+01 -.466E-05 -.342E-04 -.454E-05
-.550E+02 0.485E+01 -.665E+02 0.556E+02 -.517E+01 0.721E+02 -.552E+00 0.303E+00 -.551E+01 -.130E-04 -.220E-05 -.476E-04
0.575E+02 -.470E+02 -.594E+02 -.603E+02 0.511E+02 0.620E+02 0.281E+01 -.408E+01 -.265E+01 0.516E-05 -.226E-04 -.199E-04
0.590E+02 0.556E+02 -.429E+02 -.620E+02 -.603E+02 0.432E+02 0.298E+01 0.466E+01 -.354E+00 0.193E-04 0.271E-04 -.302E-05
-.171E+02 0.167E+02 -.692E+02 0.220E+02 -.175E+02 0.719E+02 -.491E+01 0.826E+00 -.266E+01 -.340E-04 -.732E-05 -.295E-04
0.448E+02 0.749E+02 0.179E+02 -.461E+02 -.803E+02 -.187E+02 0.141E+01 0.536E+01 0.796E+00 0.172E-04 0.592E-04 0.170E-04
0.790E+02 -.395E+01 -.337E+02 -.823E+02 0.602E+01 0.376E+02 0.337E+01 -.205E+01 -.387E+01 0.268E-04 0.170E-04 -.162E-05
0.503E+02 -.118E+02 0.680E+02 -.514E+02 0.145E+02 -.727E+02 0.105E+01 -.267E+01 0.472E+01 0.132E-04 0.111E-04 0.412E-04
-.935E+01 -.576E+02 -.399E+02 0.113E+02 0.604E+02 0.443E+02 -.166E+01 -.300E+01 -.426E+01 0.651E-05 -.195E-04 0.223E-04
0.172E+02 -.563E+02 0.489E+02 -.186E+02 0.605E+02 -.538E+02 0.114E+01 -.375E+01 0.429E+01 0.901E-05 -.145E-04 -.311E-04
0.599E+02 -.574E+01 -.839E+01 -.667E+02 0.163E+01 0.105E+02 0.495E+01 0.353E+01 -.157E+01 -.141E-04 -.409E-04 0.101E-04
0.635E+02 -.455E+02 0.368E+02 -.682E+02 0.487E+02 -.370E+02 0.455E+01 -.309E+01 0.196E+00 0.271E-04 -.218E-04 0.280E-04
-.351E+02 -.436E+02 0.470E+02 0.395E+02 0.472E+02 -.476E+02 -.427E+01 -.337E+01 0.527E+00 -.207E-04 -.268E-04 0.298E-04
0.513E+01 0.277E+02 0.813E+02 -.509E+01 -.312E+02 -.858E+02 -.558E-01 0.331E+01 0.434E+01 0.737E-05 0.152E-04 0.490E-04
-.365E+02 0.531E+02 0.658E+02 0.389E+02 -.554E+02 -.703E+02 -.225E+01 0.241E+01 0.427E+01 -.162E-04 0.369E-04 0.446E-04
-.111E+02 0.808E+02 -.361E+02 0.112E+02 -.848E+02 0.399E+02 -.530E-01 0.391E+01 -.365E+01 -.308E-05 0.545E-04 -.266E-04
-.484E+02 0.118E+03 0.651E+02 0.467E+02 -.115E+03 -.654E+02 0.165E+01 -.330E+01 0.243E+00 -.149E-04 0.889E-04 0.148E-04
-.761E+02 -.101E+03 -.238E+03 0.782E+02 0.105E+03 0.243E+03 -.201E+01 -.420E+01 -.464E+01 0.824E-05 0.131E-04 -.681E-04
-.268E+03 -.252E+02 -.223E+02 0.273E+03 0.278E+02 0.240E+02 -.558E+01 -.251E+01 -.180E+01 0.441E-04 0.284E-04 -.198E-04
0.134E+03 0.193E+02 -.222E+03 -.135E+03 -.209E+02 0.228E+03 0.531E+00 0.166E+01 -.627E+01 -.160E-04 -.452E-04 0.119E-04
0.228E+03 0.960E+02 0.706E+02 -.234E+03 -.966E+02 -.721E+02 0.600E+01 0.655E+00 0.153E+01 -.822E-04 0.118E-03 0.349E-04
0.353E+02 -.134E+03 0.312E+02 -.347E+02 0.134E+03 -.313E+02 -.105E+00 0.377E+00 0.196E+00 0.266E-04 -.126E-03 -.107E-04
0.428E+02 -.502E+02 0.174E+03 -.428E+02 0.488E+02 -.172E+03 0.308E-01 0.141E+01 -.266E+01 0.274E-04 -.214E-04 0.149E-03
-.277E+01 0.260E+02 0.918E+02 0.396E+01 -.244E+02 -.934E+02 -.130E+01 -.157E+01 0.152E+01 0.111E-03 0.835E-04 0.219E-04
-.210E+02 0.117E+02 0.614E+02 0.222E+02 -.124E+02 -.604E+02 -.833E+00 0.196E+01 -.978E+00 -.498E-04 -.151E-05 -.677E-04
0.683E+01 0.131E+03 -.201E+03 -.264E+02 -.157E+03 0.205E+03 0.195E+02 0.266E+02 -.325E+01 0.654E-04 0.658E-04 -.362E-04
-.188E+03 0.184E+03 0.149E+03 0.183E+03 -.212E+03 -.170E+03 0.459E+01 0.273E+02 0.212E+02 0.168E-03 0.944E-04 0.536E-04
0.196E+03 -.175E+03 -.983E+01 -.204E+03 0.205E+03 -.418E+01 0.775E+01 -.300E+02 0.142E+02 -.329E-05 -.158E-03 0.186E-03
0.233E+02 0.269E+03 0.328E+02 -.205E+01 -.295E+03 -.244E+02 -.213E+02 0.256E+02 -.833E+01 -.138E-03 0.206E-03 0.407E-04
-----------------------------------------------------------------------------------------------
-.489E+01 -.445E+02 -.469E+01 -.176E-12 -.171E-12 0.000E+00 0.487E+01 0.445E+02 0.470E+01 0.153E-03 0.900E-04 0.290E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.22643 9.35125 7.61245 -0.155562 -1.612262 0.116754
6.49656 10.59547 6.42220 1.162290 -0.306730 -0.276483
7.67752 10.02169 8.12451 -0.344765 0.123751 0.118821
8.74480 9.80378 6.87789 0.175743 -0.025427 -0.379705
8.94222 7.91963 11.13334 -0.006522 -0.040136 0.019859
8.60478 9.32259 10.07501 0.013786 0.014028 0.087947
7.31340 8.66045 11.13360 0.003226 0.044600 0.074185
11.62651 7.02864 7.43225 0.066445 0.018773 -0.007318
10.87373 8.65170 7.58809 0.136250 0.054114 0.037537
10.90188 7.53429 8.98530 -0.008813 -0.013885 0.024123
3.75478 8.08883 9.80001 0.007408 -0.007302 -0.013805
3.70980 6.36044 9.34462 -0.012273 0.001130 -0.025125
5.26392 7.12344 9.80265 0.024479 0.023534 -0.044235
2.66882 4.15309 6.13891 0.139774 0.041362 0.045975
2.27484 5.62304 7.07230 0.095401 0.018617 0.018518
2.74222 5.75118 5.35216 0.042769 0.017629 -0.001067
6.18482 11.94135 7.61988 0.262697 -0.194446 0.103213
5.61816 12.04773 5.96864 -0.303072 0.424035 -0.634089
4.99526 10.78999 7.02779 -1.855662 -0.576147 0.584362
4.12865 8.28217 5.13139 -0.195183 0.119864 -0.044406
5.89379 8.34741 5.07282 0.137065 0.176600 -0.015200
5.04753 7.00504 4.30675 -0.014648 -0.135721 -0.152810
7.39242 5.85534 6.26551 0.134449 0.109697 -0.190295
6.95178 5.53772 7.90753 0.001210 -0.097199 0.204371
6.94003 6.33117 7.14535 -0.055478 -0.094433 -0.010736
8.17707 8.40122 10.50303 0.035984 0.090660 0.096904
10.80279 7.59478 7.88828 0.146208 0.047448 -0.063163
4.30502 7.28796 9.28313 -0.043535 0.011976 0.040330
2.94188 5.20989 6.29413 0.039916 0.009370 -0.012645
5.83441 11.35785 6.76257 0.501251 0.869160 0.111762
5.03627 7.67538 5.17164 -0.024110 0.017005 0.030168
5.16500 6.72207 6.76299 -0.112258 0.091550 -0.091464
8.10108 7.59574 7.87944 0.301943 1.293379 -0.018596
7.74085 7.51299 9.48821 -0.088394 -0.255303 0.133819
9.58482 7.02852 7.43255 -0.026914 -0.312042 -0.051292
4.50314 7.69504 7.92761 -0.138947 0.123049 0.170330
4.31996 5.28655 6.67237 -0.042157 -0.070299 0.013456
-----------------------------------------------------------------------------------
total drift: -0.025290 -0.013513 0.008152
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -198.3683962196 eV
energy without entropy= -198.3804596001 energy(sigma->0) = -198.37241735
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.956 2.242 0.013 3.211
2 0.170 0.003 0.000 0.173
3 0.164 0.004 0.000 0.168
4 0.164 0.004 0.000 0.168
5 0.167 0.002 0.000 0.169
6 0.166 0.002 0.000 0.168
7 0.167 0.002 0.000 0.169
8 0.167 0.002 0.000 0.170
9 0.167 0.002 0.000 0.169
10 0.167 0.002 0.000 0.169
11 0.167 0.002 0.000 0.169
12 0.167 0.002 0.000 0.169
13 0.166 0.002 0.000 0.168
14 0.166 0.002 0.000 0.169
15 0.166 0.002 0.000 0.168
16 0.166 0.002 0.000 0.169
17 0.164 0.002 0.000 0.167
18 0.169 0.002 0.000 0.171
19 0.174 0.003 0.000 0.177
20 0.163 0.002 0.000 0.165
21 0.163 0.002 0.000 0.165
22 0.163 0.002 0.000 0.165
23 0.160 0.002 0.000 0.162
24 0.159 0.002 0.000 0.161
25 0.671 1.501 0.014 2.186
26 0.667 1.455 0.041 2.163
27 0.668 1.454 0.041 2.163
28 0.666 1.450 0.040 2.156
29 0.665 1.445 0.040 2.149
30 0.680 1.569 0.023 2.272
31 0.673 1.518 0.017 2.208
32 0.675 0.971 0.330 1.976
33 0.655 0.947 0.366 1.968
34 1.238 2.943 0.012 4.194
35 1.242 2.937 0.013 4.191
36 1.240 2.932 0.012 4.184
37 1.240 2.925 0.012 4.177
--------------------------------------------------
tot 15.75 26.34 0.98 43.07
total amount of memory used by VASP MPI-rank0 283371. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4169. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 198.354
User time (sec): 178.967
System time (sec): 19.387
Elapsed time (sec): 201.490
Maximum memory used (kb): 871728.
Average memory used (kb): N/A
Minor page faults: 280927
Major page faults: 0
Voluntary context switches: 6601