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 08:48:07
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 0.046 0.541 0.498- 30 1.67 6 1.84 3 1.87 4 1.88
2 0.467 0.565 0.535- 31 1.65 7 1.87 8 1.89
3 0.089 0.455 0.472- 11 1.09 12 1.09 10 1.09 1 1.87
4 0.988 0.527 0.441- 13 1.10 15 1.10 14 1.10 1 1.88
5 0.009 0.584 0.650- 16 1.10 18 1.10 17 1.10 30 1.42
6 0.071 0.645 0.474- 20 0.86 19 1.07 1 1.84
7 0.482 0.512 0.636- 23 1.10 21 1.10 22 1.10 2 1.87
8 0.484 0.679 0.535- 25 1.10 24 1.10 26 1.10 2 1.89
9 0.499 0.534 0.376- 27 1.06 29 1.07 28 1.07 31 1.42
10 0.123 0.463 0.503- 3 1.09
11 0.074 0.395 0.492- 3 1.09
12 0.096 0.452 0.405- 3 1.09
13 0.962 0.575 0.458- 4 1.10
14 0.994 0.533 0.373- 4 1.10
15 0.973 0.466 0.453- 4 1.10
16 0.003 0.554 0.710- 5 1.10
17 0.028 0.644 0.660- 5 1.10
18 0.974 0.597 0.620- 5 1.10
19 0.060 0.678 0.419- 6 1.07
20 0.087 0.679 0.506- 6 0.86
21 0.471 0.446 0.635- 7 1.10
22 0.521 0.516 0.647- 7 1.10
23 0.463 0.543 0.688- 7 1.10
24 0.474 0.711 0.476- 8 1.10
25 0.465 0.712 0.585- 8 1.10
26 0.522 0.686 0.544- 8 1.10
27 0.535 0.530 0.357- 9 1.06
28 0.479 0.492 0.338- 9 1.07
29 0.487 0.596 0.363- 9 1.07
30 0.038 0.529 0.601- 5 1.42 1 1.67
31 0.496 0.513 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)
0.046337580 0.541265680 0.497828420
0.466800570 0.565155130 0.535038290
0.088727620 0.454581100 0.471761360
0.988277570 0.527274800 0.440527380
0.009312180 0.584269110 0.649663920
0.071355140 0.645190710 0.473873230
0.481864880 0.512447240 0.636063870
0.483611090 0.679390630 0.534641030
0.499246690 0.534254100 0.375994610
0.123107740 0.463215030 0.503144720
0.073747840 0.394720850 0.491646180
0.095637680 0.451711270 0.404511180
0.961763680 0.574633570 0.458251040
0.993951210 0.532604730 0.372671080
0.972721990 0.465517490 0.453167960
0.002905460 0.554362400 0.710388500
0.027594830 0.644425390 0.660441170
0.974439230 0.597262550 0.620371940
0.060047450 0.677652980 0.419002370
0.086782010 0.678825760 0.505670350
0.471415170 0.446367530 0.635485800
0.520555800 0.516243940 0.646952170
0.463499470 0.542938190 0.688337080
0.474070380 0.710500150 0.475920750
0.465095130 0.712051040 0.585404170
0.522313170 0.686496980 0.544167500
0.535434300 0.529546490 0.357104080
0.478677020 0.492386390 0.338109660
0.487225740 0.596086190 0.363090050
0.037592190 0.529403930 0.600675950
0.495984940 0.512614290 0.462031330
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)
0.04633758 0.54126568 0.49782842
0.46680057 0.56515513 0.53503829
0.08872762 0.45458110 0.47176136
0.98827757 0.52727480 0.44052738
0.00931218 0.58426911 0.64966392
0.07135514 0.64519071 0.47387323
0.48186488 0.51244724 0.63606387
0.48361109 0.67939063 0.53464103
0.49924669 0.53425410 0.37599461
0.12310774 0.46321503 0.50314472
0.07374784 0.39472085 0.49164618
0.09563768 0.45171127 0.40451118
0.96176368 0.57463357 0.45825104
0.99395121 0.53260473 0.37267108
0.97272199 0.46551749 0.45316796
0.00290546 0.55436240 0.71038850
0.02759483 0.64442539 0.66044117
0.97443923 0.59726255 0.62037194
0.06004745 0.67765298 0.41900237
0.08678201 0.67882576 0.50567035
0.47141517 0.44636753 0.63548580
0.52055580 0.51624394 0.64695217
0.46349947 0.54293819 0.68833708
0.47407038 0.71050015 0.47592075
0.46509513 0.71205104 0.58540417
0.52231317 0.68649698 0.54416750
0.53543430 0.52954649 0.35710408
0.47867702 0.49238639 0.33810966
0.48722574 0.59608619 0.36309005
0.03759219 0.52940393 0.60067595
0.49598494 0.51261429 0.46203133
position of ions in cartesian coordinates (Angst):
1.29745224 8.66025088 7.96525472
13.07041596 9.04248208 8.56061264
2.48437336 7.27329760 7.54818176
27.67177196 8.43639680 7.04843808
0.26074104 9.34830576 10.39462272
1.99794392 10.32305136 7.58197168
13.49221664 8.19915584 10.17702192
13.54111052 10.87025008 8.55425648
13.97890732 8.54806560 6.01591376
3.44701672 7.41144048 8.05031552
2.06493952 6.31553360 7.86633888
2.67785504 7.22738032 6.47217888
26.92938304 9.19413712 7.33201664
27.83063388 8.52167568 5.96273728
27.23621572 7.44827984 7.25068736
0.08135288 8.86979840 11.36621600
0.77265524 10.31080624 10.56705872
27.28429844 9.55620080 9.92595104
1.68132860 10.84244768 6.70403792
2.42989628 10.86121216 8.09072560
13.19962476 7.14188048 10.16777280
14.57556240 8.25990304 10.35123472
12.97798516 8.68701104 11.01339328
13.27397064 11.36800240 7.61473200
13.02266364 11.39281664 9.36646672
14.62476876 10.98395168 8.70668000
14.99216040 8.47274384 5.71366528
13.40295656 7.87818224 5.40975456
13.64232072 9.53737904 5.80944080
1.05258132 8.47046288 9.61081520
13.88757832 8.20182864 7.39250128
--------------------------------------------------------------------------------------------------------
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 506622. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2506. 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 1341
Maximum index for augmentation-charges 2037 (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) : 0.4618966E+03 (-0.1466693E+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 = 3213.13172949
-Hartree energ DENC = -4825.20222954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.89515267
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01562681
eigenvalues EBANDS = -479.91563540
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 461.89663461 eV
energy without entropy = 461.88100781 energy(sigma->0) = 461.89142568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.3867146E+03 (-0.3644780E+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 = 3213.13172949
-Hartree energ DENC = -4825.20222954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.89515267
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.04252637
eigenvalues EBANDS = -866.65714512
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 75.18202446 eV
energy without entropy = 75.13949809 energy(sigma->0) = 75.16784900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2242252E+03 (-0.2214076E+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 = 3213.13172949
-Hartree energ DENC = -4825.20222954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.89515267
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -1090.85140295
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.04316392 eV
energy without entropy = -149.05475974 energy(sigma->0) = -149.04702920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3348351E+02 (-0.3335572E+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 = 3213.13172949
-Hartree energ DENC = -4825.20222954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.89515267
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1124.33491414
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.52667513 eV
energy without entropy = -182.53827094 energy(sigma->0) = -182.53054040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.9444146E+00 (-0.9434639E+00)
number of electron 68.0000063 magnetization
augmentation part 2.5616737 magnetization
Broyden mixing:
rms(total) = 0.25716E+01 rms(broyden)= 0.25701E+01
rms(prec ) = 0.27259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -4825.20222954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.89515267
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1125.27932877
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.47108976 eV
energy without entropy = -183.48268557 energy(sigma->0) = -183.47495503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.2043575E+02 (-0.9026832E+01)
number of electron 68.0000057 magnetization
augmentation part 2.0210824 magnetization
Broyden mixing:
rms(total) = 0.14619E+01 rms(broyden)= 0.14608E+01
rms(prec ) = 0.15545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
0.9641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -4982.19354448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.87071212
PAW double counting = 2999.47654559 -2973.61443211
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -955.26411538
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.03534435 eV
energy without entropy = -163.04694016 energy(sigma->0) = -163.03920962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1457545E+01 (-0.5769974E+01)
number of electron 68.0000050 magnetization
augmentation part 2.0507977 magnetization
Broyden mixing:
rms(total) = 0.93745E+00 rms(broyden)= 0.93637E+00
rms(prec ) = 0.10211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0148
1.4421 0.5875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5031.95625799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.88844942
PAW double counting = 4014.19003554 -3988.64948716
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -906.74002956
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.57779984 eV
energy without entropy = -161.58939565 energy(sigma->0) = -161.58166511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.3211123E+01 (-0.3128597E+00)
number of electron 68.0000054 magnetization
augmentation part 1.9896336 magnetization
Broyden mixing:
rms(total) = 0.42289E+00 rms(broyden)= 0.42260E+00
rms(prec ) = 0.43857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
2.0883 1.2938 0.5382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5075.64689928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.60083424
PAW double counting = 4896.38711322 -4870.93183492
entropy T*S EENTRO = -0.10770813
eigenvalues EBANDS = -862.34607616
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.36667693 eV
energy without entropy = -158.25896880 energy(sigma->0) = -158.33077422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1624771E+00 (-0.3750045E+00)
number of electron 68.0000058 magnetization
augmentation part 1.9584748 magnetization
Broyden mixing:
rms(total) = 0.62102E+00 rms(broyden)= 0.62025E+00
rms(prec ) = 0.73564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
2.0872 1.3496 0.5927 0.5927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5109.64195997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.67246359
PAW double counting = 5643.13717304 -5617.63133312
entropy T*S EENTRO = 0.02084829
eigenvalues EBANDS = -830.76424002
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.52915408 eV
energy without entropy = -158.55000237 energy(sigma->0) = -158.53610351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1129996E-01 (-0.1778535E+01)
number of electron 68.0000053 magnetization
augmentation part 2.0338503 magnetization
Broyden mixing:
rms(total) = 0.44282E+00 rms(broyden)= 0.44085E+00
rms(prec ) = 0.53502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
2.1572 1.3342 0.9788 0.4674 0.4674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5113.09860537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.81969399
PAW double counting = 5649.84741400 -5624.36292784
entropy T*S EENTRO = 0.01161183
eigenvalues EBANDS = -827.41293482
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.51785412 eV
energy without entropy = -158.52946595 energy(sigma->0) = -158.52172473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.6047200E+00 (-0.1605149E-01)
number of electron 68.0000053 magnetization
augmentation part 2.0087692 magnetization
Broyden mixing:
rms(total) = 0.25548E+00 rms(broyden)= 0.25547E+00
rms(prec ) = 0.31650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.9529 1.9529 0.9516 0.9516 0.4996 0.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5120.95128458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.10172885
PAW double counting = 5682.92004878 -5657.42264378
entropy T*S EENTRO = -0.05255686
eigenvalues EBANDS = -819.18632058
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.91313407 eV
energy without entropy = -157.86057721 energy(sigma->0) = -157.89561512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3239941E-01 (-0.2641991E+00)
number of electron 68.0000057 magnetization
augmentation part 1.9603735 magnetization
Broyden mixing:
rms(total) = 0.41144E+00 rms(broyden)= 0.41012E+00
rms(prec ) = 0.49303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
2.0428 1.8479 1.1833 0.8730 0.8730 0.4908 0.4908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5127.78869029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.24922521
PAW double counting = 5678.48335250 -5652.94475045
entropy T*S EENTRO = -0.05116626
eigenvalues EBANDS = -812.57139831
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.94553349 eV
energy without entropy = -157.89436723 energy(sigma->0) = -157.92847807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.4343995E-01 (-0.4635006E+00)
number of electron 68.0000052 magnetization
augmentation part 2.0202964 magnetization
Broyden mixing:
rms(total) = 0.40703E+00 rms(broyden)= 0.40566E+00
rms(prec ) = 0.49366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.4292 2.4292 1.1632 0.9743 0.9743 0.6425 0.4556 0.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5132.59063665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.38995180
PAW double counting = 5676.36641846 -5650.83629295
entropy T*S EENTRO = 0.01842193
eigenvalues EBANDS = -808.01473013
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.98897344 eV
energy without entropy = -158.00739537 energy(sigma->0) = -157.99511408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1538353E+00 (-0.4831051E-01)
number of electron 68.0000055 magnetization
augmentation part 1.9791202 magnetization
Broyden mixing:
rms(total) = 0.11091E+00 rms(broyden)= 0.10927E+00
rms(prec ) = 0.13193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
2.6653 2.6653 1.2599 1.2599 0.9994 0.7494 0.4547 0.4547 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5139.44801284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.51846162
PAW double counting = 5652.43608271 -5626.88600848
entropy T*S EENTRO = -0.11167901
eigenvalues EBANDS = -801.02187622
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.83513812 eV
energy without entropy = -157.72345911 energy(sigma->0) = -157.79791178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.7221371E-02 (-0.8152573E-03)
number of electron 68.0000055 magnetization
augmentation part 1.9828128 magnetization
Broyden mixing:
rms(total) = 0.58312E-01 rms(broyden)= 0.58296E-01
rms(prec ) = 0.70752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
3.5060 2.5318 1.4197 1.4197 0.9880 0.9880 0.7632 0.5829 0.4504 0.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5143.92601984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.59184785
PAW double counting = 5645.02041151 -5619.46584411
entropy T*S EENTRO = -0.11283403
eigenvalues EBANDS = -796.62781496
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.84235949 eV
energy without entropy = -157.72952546 energy(sigma->0) = -157.80474815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 110
total energy-change (2. order) :-0.4848087E-02 (-0.5289060E-03)
number of electron 68.0000054 magnetization
augmentation part 1.9916421 magnetization
Broyden mixing:
rms(total) = 0.57782E-01 rms(broyden)= 0.57542E-01
rms(prec ) = 0.69950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
4.2107 2.4023 2.0399 1.3092 1.3092 0.9563 0.9563 0.4502 0.4502 0.7098
0.5860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5148.92639791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.65617563
PAW double counting = 5630.93758977 -5605.37870481
entropy T*S EENTRO = -0.10586990
eigenvalues EBANDS = -791.70789444
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.84720758 eV
energy without entropy = -157.74133768 energy(sigma->0) = -157.81191761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.7270083E-02 (-0.1433655E-03)
number of electron 68.0000055 magnetization
augmentation part 1.9870463 magnetization
Broyden mixing:
rms(total) = 0.68447E-02 rms(broyden)= 0.66474E-02
rms(prec ) = 0.86623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
5.3107 2.5567 2.1979 1.2485 1.2485 1.0963 1.0963 0.4502 0.4502 0.8802
0.7706 0.5863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5151.13375884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.67671801
PAW double counting = 5631.42403056 -5605.86458361
entropy T*S EENTRO = -0.11087506
eigenvalues EBANDS = -789.52390282
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.85447766 eV
energy without entropy = -157.74360260 energy(sigma->0) = -157.81751930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.9070749E-02 (-0.8545580E-04)
number of electron 68.0000055 magnetization
augmentation part 1.9870548 magnetization
Broyden mixing:
rms(total) = 0.53347E-02 rms(broyden)= 0.53233E-02
rms(prec ) = 0.66490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5685
5.8976 2.8873 2.2937 1.7604 1.1064 1.1064 1.1266 1.1266 0.4502 0.4502
0.8436 0.7559 0.5861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5152.46740655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.67459785
PAW double counting = 5629.84918112 -5604.28869364
entropy T*S EENTRO = -0.11088662
eigenvalues EBANDS = -788.19823467
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.86354841 eV
energy without entropy = -157.75266179 energy(sigma->0) = -157.82658620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.7587954E-02 (-0.7339737E-04)
number of electron 68.0000055 magnetization
augmentation part 1.9845114 magnetization
Broyden mixing:
rms(total) = 0.26893E-01 rms(broyden)= 0.26845E-01
rms(prec ) = 0.32725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6918
6.8113 3.5017 2.2429 2.2429 1.2714 1.2714 1.1510 1.1510 0.4502 0.4502
0.9076 0.9076 0.7386 0.5874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5153.09099993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.66853257
PAW double counting = 5632.31047624 -5606.74903061
entropy T*S EENTRO = -0.11236988
eigenvalues EBANDS = -787.57563885
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.87113636 eV
energy without entropy = -157.75876649 energy(sigma->0) = -157.83367974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.3846189E-02 (-0.4630903E-04)
number of electron 68.0000055 magnetization
augmentation part 1.9868993 magnetization
Broyden mixing:
rms(total) = 0.58044E-02 rms(broyden)= 0.56546E-02
rms(prec ) = 0.68598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
7.0818 3.9715 2.3399 2.3399 1.3667 1.3667 1.1615 1.1615 0.4502 0.4502
0.9850 0.8847 0.8847 0.5876 0.7467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5153.22450713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.65861144
PAW double counting = 5632.99718908 -5607.43547010
entropy T*S EENTRO = -0.11076537
eigenvalues EBANDS = -787.43793456
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.87498255 eV
energy without entropy = -157.76421718 energy(sigma->0) = -157.83806076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1596081E-02 (-0.9705615E-05)
number of electron 68.0000055 magnetization
augmentation part 1.9860445 magnetization
Broyden mixing:
rms(total) = 0.42866E-02 rms(broyden)= 0.42812E-02
rms(prec ) = 0.52024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
7.6989 4.3092 2.4408 2.4408 1.6467 1.2697 1.2697 0.4502 0.4502 1.1431
1.1431 0.5877 0.9623 0.9623 0.7518 0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5153.33317323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.65768955
PAW double counting = 5632.92220077 -5607.36040752
entropy T*S EENTRO = -0.11136037
eigenvalues EBANDS = -787.32942193
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.87657863 eV
energy without entropy = -157.76521827 energy(sigma->0) = -157.83945851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1209065E-02 (-0.8870707E-05)
number of electron 68.0000055 magnetization
augmentation part 1.9870957 magnetization
Broyden mixing:
rms(total) = 0.90680E-02 rms(broyden)= 0.90465E-02
rms(prec ) = 0.11000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7944
7.9224 4.6382 2.5371 2.5371 1.9496 1.4094 1.4094 1.1429 1.1429 0.4502
0.4502 0.9788 0.9788 0.5880 0.8203 0.8203 0.7297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5153.37200691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.65550344
PAW double counting = 5632.26535283 -5606.70370426
entropy T*S EENTRO = -0.11051749
eigenvalues EBANDS = -787.29030941
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.87778770 eV
energy without entropy = -157.76727021 energy(sigma->0) = -157.84094853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3341144E-03 (-0.1781745E-05)
number of electron 68.0000055 magnetization
augmentation part 1.9865826 magnetization
Broyden mixing:
rms(total) = 0.26904E-02 rms(broyden)= 0.26831E-02
rms(prec ) = 0.32633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8563
8.3795 5.2883 2.8931 2.5359 2.0366 1.6018 1.2240 1.2240 0.4502 0.4502
1.2008 1.0895 1.0895 0.5880 0.9287 0.9287 0.7675 0.7370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5153.41174443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.65567281
PAW double counting = 5631.83335855 -5606.27168979
entropy T*S EENTRO = -0.11095048
eigenvalues EBANDS = -787.25066257
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.87812181 eV
energy without entropy = -157.76717133 energy(sigma->0) = -157.84113832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3290485E-03 (-0.2169381E-05)
number of electron 68.0000055 magnetization
augmentation part 1.9861293 magnetization
Broyden mixing:
rms(total) = 0.30196E-02 rms(broyden)= 0.30022E-02
rms(prec ) = 0.36353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
8.4278 5.4463 3.0419 2.3043 2.1305 1.4994 1.3216 1.3216 1.1510 1.1510
0.4502 0.4502 1.1479 0.9941 0.9941 0.5879 0.8152 0.8152 0.7384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5153.41994259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.65493688
PAW double counting = 5631.55736643 -5605.99567083
entropy T*S EENTRO = -0.11129267
eigenvalues EBANDS = -787.24174218
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.87845086 eV
energy without entropy = -157.76715819 energy(sigma->0) = -157.84135330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.8839332E-04 (-0.4111937E-06)
number of electron 68.0000055 magnetization
augmentation part 1.9863655 magnetization
Broyden mixing:
rms(total) = 0.16162E-03 rms(broyden)= 0.13508E-03
rms(prec ) = 0.18110E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8934
8.6496 5.8455 3.4117 2.6654 2.0721 2.0721 1.4124 1.1591 1.1591 1.2705
1.2705 0.4502 0.4502 1.0322 1.0322 0.5879 0.8991 0.8991 0.7418 0.7880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5153.41576552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.65475256
PAW double counting = 5631.62558943 -5606.06391092
entropy T*S EENTRO = -0.11111284
eigenvalues EBANDS = -787.24598606
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.87853925 eV
energy without entropy = -157.76742641 energy(sigma->0) = -157.84150164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1017099E-03 (-0.4247825E-06)
number of electron 68.0000055 magnetization
augmentation part 1.9863970 magnetization
Broyden mixing:
rms(total) = 0.39976E-03 rms(broyden)= 0.39825E-03
rms(prec ) = 0.47750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8822
8.7208 6.1030 3.7478 2.4161 2.4161 2.0602 1.5080 0.4502 0.4502 1.0999
1.0999 1.2437 1.2437 0.5879 0.9992 0.9992 0.7394 0.9466 0.9466 0.9473
0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5153.41733745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.65441893
PAW double counting = 5631.57211849 -5606.01043455
entropy T*S EENTRO = -0.11109427
eigenvalues EBANDS = -787.24420622
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.87864096 eV
energy without entropy = -157.76754669 energy(sigma->0) = -157.84160954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3273548E-04 (-0.1136342E-06)
number of electron 68.0000055 magnetization
augmentation part 1.9863047 magnetization
Broyden mixing:
rms(total) = 0.76583E-03 rms(broyden)= 0.76412E-03
rms(prec ) = 0.93294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9039
8.7831 6.3804 4.0001 2.4990 2.4990 1.8046 1.8046 1.1638 1.1638 1.3592
1.3592 0.4502 0.4502 1.0993 1.0993 1.1188 0.5879 0.9511 0.9511 0.7395
0.8342 0.7874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5153.42416561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.65448302
PAW double counting = 5631.58461061 -5606.02291086
entropy T*S EENTRO = -0.11116412
eigenvalues EBANDS = -787.23742084
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.87867370 eV
energy without entropy = -157.76750957 energy(sigma->0) = -157.84161899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1659572E-04 (-0.5455353E-07)
number of electron 68.0000055 magnetization
augmentation part 1.9863304 magnetization
Broyden mixing:
rms(total) = 0.40143E-03 rms(broyden)= 0.40135E-03
rms(prec ) = 0.48907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9368
8.8910 6.5110 4.2870 2.9186 2.4273 2.4273 1.7161 1.7161 1.1387 1.1387
0.4502 0.4502 1.2217 1.2217 1.1602 1.0496 1.0496 0.5879 0.9025 0.9025
0.7399 0.8350 0.8041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5153.42608892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.65449064
PAW double counting = 5631.59447682 -5606.03277796
entropy T*S EENTRO = -0.11114173
eigenvalues EBANDS = -787.23554325
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.87869029 eV
energy without entropy = -157.76754857 energy(sigma->0) = -157.84164305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9899135E-05 (-0.3195282E-07)
number of electron 68.0000055 magnetization
augmentation part 1.9863304 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3213.13172949
-Hartree energ DENC = -5153.42670272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.65443336
PAW double counting = 5631.59008352 -5606.02838179
entropy T*S EENTRO = -0.11110696
eigenvalues EBANDS = -787.23491970
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.87870019 eV
energy without entropy = -157.76759323 energy(sigma->0) = -157.84166454
--------------------------------------------------------------------------------------------------------
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 -92.4095 2 -93.7843 3 -57.3120 4 -57.4213 5 -58.9399
6 -57.3778 7 -58.4730 8 -58.5600 9 -59.8359 10 -41.1203
11 -41.1642 12 -41.1906 13 -41.2383 14 -41.2618 15 -41.2202
16 -41.2783 17 -41.1973 18 -41.2934 19 -41.2925 20 -44.9368
21 -42.1163 22 -42.2139 23 -42.2047 24 -42.2560 25 -42.2740
26 -42.2850 27 -42.5781 28 -42.4277 29 -42.6355 30 -79.4750
31 -80.9445
E-fermi : -3.7706 XC(G=0): -0.6088 alpha+bet : -0.2627
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5647 2.00000
2 -24.2386 2.00000
3 -17.9356 2.00000
4 -17.3218 2.00000
5 -17.0964 2.00000
6 -17.0030 2.00000
7 -16.1726 2.00000
8 -16.0908 2.00000
9 -15.8927 2.00000
10 -13.0089 2.00000
11 -11.8048 2.00000
12 -11.3323 2.00000
13 -11.2843 2.00000
14 -10.6106 2.00000
15 -10.3125 2.00000
16 -10.2277 2.00000
17 -10.1640 2.00000
18 -10.1077 2.00000
19 -9.9384 2.00000
20 -9.8767 2.00000
21 -9.7246 2.00000
22 -9.3537 2.00000
23 -9.1907 2.00000
24 -8.9479 2.00000
25 -8.7989 2.00000
26 -8.7354 2.00000
27 -8.1632 2.00000
28 -7.7075 2.00000
29 -7.2064 2.00000
30 -7.1675 2.00000
31 -7.0104 2.00000
32 -6.2076 2.00000
33 -5.6475 2.00000
34 -3.7849 1.12095
35 -3.7563 0.87905
36 -0.6975 -0.00000
37 -0.3344 -0.00000
38 -0.2371 -0.00000
39 -0.1387 -0.00000
40 -0.0191 -0.00000
41 0.0436 -0.00000
42 0.2579 -0.00000
43 0.3120 -0.00000
44 0.3663 -0.00000
45 0.4010 -0.00000
46 0.4661 -0.00000
47 0.4965 -0.00000
48 0.5328 -0.00000
49 0.6005 -0.00000
50 0.6201 -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
19.491 27.200 -0.003 0.007 -0.002 -0.006 0.013 -0.004
27.200 37.962 -0.005 0.009 -0.003 -0.009 0.018 -0.005
-0.003 -0.005 4.336 -0.001 -0.000 8.088 -0.001 -0.000
0.007 0.009 -0.001 4.341 -0.000 -0.001 8.096 -0.001
-0.002 -0.003 -0.000 -0.000 4.336 -0.000 -0.001 8.087
-0.006 -0.009 8.088 -0.001 -0.000 15.096 -0.002 -0.000
0.013 0.018 -0.001 8.096 -0.001 -0.002 15.111 -0.002
-0.004 -0.005 -0.000 -0.001 8.087 -0.000 -0.002 15.095
total augmentation occupancy for first ion, spin component: 1
9.077 -4.255 -0.016 1.131 -0.107 0.023 -0.498 0.052
-4.255 2.126 0.027 -0.848 0.084 -0.025 0.345 -0.039
-0.016 0.027 4.348 -0.186 0.049 -1.173 0.094 -0.026
1.131 -0.848 -0.186 4.862 -0.102 0.095 -1.540 0.059
-0.107 0.084 0.049 -0.102 4.141 -0.026 0.059 -1.101
0.023 -0.025 -1.173 0.095 -0.026 0.328 -0.040 0.009
-0.498 0.345 0.094 -1.540 0.059 -0.040 0.508 -0.027
0.052 -0.039 -0.026 0.059 -1.101 0.009 -0.027 0.305
------------------------ 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 635.43714 853.64203 1724.05067 -156.61400 176.23197 -311.85048
Hartree 1456.34397 1543.65923 2153.43444 -107.36006 125.26637 -212.83324
E(xc) -253.75067 -253.41727 -252.64837 -0.12305 0.04695 -0.22305
Local -2753.33201 -3057.76291 -4498.00148 260.40340 -291.71839 514.54651
n-local -65.50176 -61.80048 -59.36088 -1.83801 -0.08218 -2.67463
augment 3.08713 2.82596 0.98394 0.62324 -0.34028 0.82140
Kinetic 978.06071 974.74849 933.75244 8.44638 -4.31912 16.57613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.7695691 4.3201146 4.6358297 3.5378943 5.0853164 4.3626377
in kB 0.6190487 0.9656236 1.0361916 0.7907832 1.1366600 0.9751282
external PRESSURE = 0.8736213 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
-----------------------------------------------------------------------------------------------
-.195E+02 -.143E+01 0.768E+02 0.199E+02 0.240E+01 -.786E+02 -.154E+00 -.558E+00 0.188E+01 -.120E-02 -.285E-02 0.752E-03
0.113E+03 -.241E+02 -.517E+02 -.112E+03 0.251E+02 0.532E+02 -.160E+01 -.921E+00 -.141E+01 -.109E-02 0.183E-04 -.203E-03
-.758E+02 0.852E+02 0.431E+02 0.740E+02 -.829E+02 -.422E+02 0.181E+01 -.233E+01 -.927E+00 0.477E-03 -.198E-02 -.998E-05
0.989E+02 0.176E+02 0.799E+02 -.960E+02 -.173E+02 -.780E+02 -.292E+01 -.379E+00 -.192E+01 -.161E-02 -.116E-02 -.485E-03
0.986E+02 -.898E+02 -.149E+03 -.102E+03 0.935E+02 0.153E+03 0.318E+01 -.367E+01 -.359E+01 -.691E-03 -.488E-03 0.133E-02
-.518E+02 -.887E+02 0.583E+02 0.459E+02 0.773E+02 -.634E+02 -.237E+01 0.131E+01 -.374E+01 -.742E-04 0.317E-03 0.524E-04
-.573E+00 0.407E+02 -.930E+02 0.817E-01 -.401E+02 0.913E+02 0.387E+00 -.623E+00 0.177E+01 -.826E-03 0.111E-02 -.210E-02
-.204E+01 -.997E+02 -.182E+02 0.149E+01 0.976E+02 0.181E+02 0.475E+00 0.219E+01 0.577E-02 -.911E-03 -.239E-02 -.470E-04
-.252E+02 -.410E+01 0.174E+03 0.257E+02 0.508E+01 -.180E+03 -.698E+00 -.129E+01 0.680E+01 -.742E-03 0.157E-03 0.180E-02
-.669E+02 0.876E+01 -.197E+02 0.718E+02 -.804E+01 0.223E+02 -.482E+01 -.675E+00 -.250E+01 0.258E-03 -.389E-03 0.985E-04
0.850E+01 0.707E+02 -.926E+01 -.107E+02 -.758E+02 0.109E+02 0.208E+01 0.480E+01 -.161E+01 0.153E-04 -.328E-03 0.385E-04
-.236E+02 0.177E+02 0.653E+02 0.246E+02 -.180E+02 -.709E+02 -.101E+01 0.248E+00 0.536E+01 0.116E-03 -.400E-03 -.186E-03
0.607E+02 -.382E+02 0.192E+01 -.643E+02 0.420E+02 -.535E+00 0.366E+01 -.372E+01 -.137E+01 -.449E-03 -.132E-03 -.554E-04
0.994E+01 -.163E+01 0.718E+02 -.922E+01 0.204E+01 -.771E+02 -.736E+00 -.411E+00 0.528E+01 -.293E-03 -.213E-03 -.244E-03
0.437E+02 0.581E+02 0.409E+01 -.458E+02 -.630E+02 -.310E+01 0.216E+01 0.484E+01 -.987E+00 -.241E-03 -.225E-03 -.294E-04
0.218E+02 0.189E+02 -.746E+02 -.227E+02 -.214E+02 0.797E+02 0.916E+00 0.247E+01 -.500E+01 -.100E-03 -.995E-04 0.245E-03
-.170E+02 -.666E+02 -.336E+02 0.195E+02 0.714E+02 0.345E+02 -.256E+01 -.483E+01 -.873E+00 -.104E-03 0.574E-04 0.440E-03
0.719E+02 -.236E+02 0.116E+01 -.769E+02 0.247E+02 -.348E+01 0.490E+01 -.105E+01 0.231E+01 -.334E-03 -.626E-04 0.221E-03
0.840E+01 -.465E+02 0.555E+02 -.105E+02 0.496E+02 -.614E+02 0.173E+01 -.291E+01 0.480E+01 -.409E-03 0.742E-03 -.119E-02
-.436E+02 -.604E+02 -.294E+02 0.573E+02 0.768E+02 0.456E+02 -.534E+01 -.682E+01 -.626E+01 0.764E-03 0.981E-03 0.895E-03
0.153E+02 0.637E+02 -.170E+02 -.167E+02 -.691E+02 0.170E+02 0.146E+01 0.530E+01 0.212E-01 -.321E-04 0.480E-03 -.318E-03
-.606E+02 0.549E+01 -.295E+02 0.661E+02 -.523E+01 0.304E+02 -.532E+01 -.257E+00 -.886E+00 -.405E-03 0.122E-03 -.297E-03
0.264E+02 -.178E+02 -.593E+02 -.290E+02 0.203E+02 0.636E+02 0.256E+01 -.238E+01 -.422E+01 0.423E-04 0.222E-04 -.578E-03
0.143E+02 -.473E+02 0.450E+02 -.157E+02 0.498E+02 -.497E+02 0.134E+01 -.254E+01 0.467E+01 -.487E-04 -.520E-03 0.283E-03
0.264E+02 -.448E+02 -.444E+02 -.291E+02 0.475E+02 0.485E+02 0.258E+01 -.267E+01 -.404E+01 0.429E-04 -.538E-03 -.272E-03
-.612E+02 -.276E+02 -.122E+02 0.666E+02 0.282E+02 0.130E+02 -.529E+01 -.607E+00 -.739E+00 -.435E-03 -.311E-03 -.443E-04
-.677E+02 0.564E+01 0.403E+02 0.751E+02 -.621E+01 -.425E+02 -.599E+01 0.452E+00 0.183E+01 -.205E-03 0.335E-04 0.251E-03
0.311E+02 0.414E+02 0.570E+02 -.349E+02 -.460E+02 -.609E+02 0.325E+01 0.378E+01 0.349E+01 -.323E-04 0.120E-03 0.345E-03
0.158E+02 -.579E+02 0.410E+02 -.182E+02 0.648E+02 -.424E+02 0.192E+01 -.569E+01 0.132E+01 -.120E-03 -.959E-04 0.411E-03
-.587E+02 0.126E+03 -.124E+03 0.764E+02 -.154E+03 0.133E+03 -.177E+02 0.284E+02 -.902E+01 -.734E-03 -.216E-02 0.240E-02
-.552E+02 0.144E+03 -.244E+02 0.685E+02 -.171E+03 0.400E+02 -.133E+02 0.266E+02 -.156E+02 -.299E-02 0.174E-02 0.204E-02
-----------------------------------------------------------------------------------------------
0.354E+02 -.361E+02 0.252E+02 0.000E+00 0.171E-12 -.355E-13 -.354E+02 0.361E+02 -.252E+02 -.124E-01 -.845E-02 0.555E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.29745 8.66025 7.96525 0.280502 0.404918 0.067159
13.07042 9.04248 8.56061 -0.038210 0.131155 0.107214
2.48437 7.27330 7.54818 -0.018179 0.049657 -0.022330
27.67177 8.43640 7.04844 -0.020595 -0.015959 -0.106395
0.26074 9.34831 10.39462 0.048721 0.024957 -0.026215
1.99794 10.32305 7.58197 -8.226510 -10.037715 -8.856652
13.49222 8.19916 10.17702 -0.105762 -0.080796 0.029892
13.54111 10.87025 8.55426 -0.081655 0.011856 -0.063309
13.97891 8.54807 6.01591 -0.270231 -0.312956 0.742274
3.44702 7.41144 8.05032 0.118308 0.050664 0.115196
2.06494 6.31553 7.86634 -0.090008 -0.266487 0.068307
2.67786 7.22738 6.47218 0.005016 -0.004428 -0.197289
26.92938 9.19414 7.33202 -0.028282 0.068789 0.020380
27.83063 8.52168 5.96274 -0.010029 0.003097 -0.035259
27.23622 7.44828 7.25069 0.002869 -0.082269 0.007977
0.08135 8.86980 11.36622 -0.020470 -0.028177 0.095622
0.77266 10.31081 10.56706 0.005815 0.027821 -0.000513
27.28430 9.55620 9.92595 -0.084723 0.025003 -0.022113
1.68133 10.84245 6.70404 -0.366022 0.190866 -1.047225
2.42990 10.86121 8.09073 8.353868 9.659686 9.903619
13.19962 7.14188 10.16777 0.004176 -0.044696 -0.020111
14.57556 8.25990 10.35123 0.161824 -0.000923 0.015390
12.97799 8.68701 11.01339 -0.053161 0.064073 0.064070
13.27397 11.36800 7.61473 -0.030654 0.036358 -0.072603
13.02266 11.39282 9.36647 -0.076537 0.044808 0.090192
14.62477 10.98395 8.70668 0.140803 -0.033727 0.025262
14.99216 8.47274 5.71367 1.397091 -0.119798 -0.338066
13.40296 7.87818 5.40975 -0.616213 -0.759443 -0.419777
13.64232 9.53738 5.80944 -0.422735 1.253571 -0.121979
1.05258 8.47046 9.61082 0.049544 -0.077925 0.035347
13.88758 8.20183 7.39250 -0.008561 -0.181981 -0.038065
-----------------------------------------------------------------------------------
total drift: 0.005792 -0.008874 -0.008580
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -157.8787001932 eV
energy without entropy= -157.7675932289 energy(sigma->0) = -157.84166454
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.982 0.258 1.920
2 0.724 0.905 0.195 1.824
3 0.674 1.508 0.018 2.200
4 0.672 1.502 0.017 2.191
5 0.667 1.452 0.042 2.161
6 0.727 1.528 0.020 2.274
7 0.674 1.500 0.017 2.191
8 0.674 1.495 0.018 2.187
9 0.674 1.500 0.043 2.218
10 0.163 0.002 0.000 0.165
11 0.163 0.002 0.000 0.166
12 0.163 0.002 0.000 0.166
13 0.162 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 0.168 0.002 0.000 0.171
20 0.234 0.006 0.000 0.240
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 0.175 0.002 0.000 0.178
28 0.173 0.002 0.000 0.175
29 0.175 0.002 0.000 0.177
30 1.241 2.928 0.012 4.181
31 1.244 2.918 0.012 4.175
--------------------------------------------------
tot 12.02 18.27 0.65 30.94
total amount of memory used by VASP MPI-rank0 506622. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2506. 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): 256.193
User time (sec): 232.128
System time (sec): 24.065
Elapsed time (sec): 256.397
Maximum memory used (kb): 1423924.
Average memory used (kb): N/A
Minor page faults: 361135
Major page faults: 0
Voluntary context switches: 5295