iterations/neb0_image05_iter219_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
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 2024.09.30 06:43:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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!!)
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 0.474 0.249 0.491- 6 1.64 5 1.65
2 0.567 0.502 0.506- 8 1.65 6 1.65
3 0.275 0.365 0.634- 5 1.63 7 1.64
4 0.178 0.601 0.529- 18 0.99 7 1.67
5 0.326 0.229 0.560- 9 1.48 10 1.49 3 1.63 1 1.65
6 0.605 0.346 0.469- 12 1.48 11 1.49 1 1.64 2 1.65
7 0.239 0.523 0.662- 14 1.47 13 1.49 3 1.64 4 1.67
8 0.570 0.656 0.447- 17 1.49 16 1.50 15 1.50 2 1.65
9 0.338 0.121 0.662- 5 1.48
10 0.229 0.186 0.456- 5 1.49
11 0.647 0.337 0.326- 6 1.49
12 0.712 0.300 0.561- 6 1.48
13 0.136 0.524 0.770- 7 1.49
14 0.364 0.594 0.695- 7 1.47
15 0.491 0.738 0.545- 8 1.50
16 0.500 0.659 0.314- 8 1.50
17 0.710 0.707 0.432- 8 1.49
18 0.250 0.637 0.471- 4 0.99
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474373160 0.248986240 0.490589440
0.566570990 0.501990260 0.505626460
0.275289470 0.365369020 0.634442040
0.177511180 0.601002160 0.528581180
0.326217000 0.229009140 0.560452880
0.604833600 0.345898380 0.469460540
0.239245510 0.522911010 0.662211230
0.569946560 0.655796530 0.447055270
0.338283030 0.121130330 0.661520610
0.228736570 0.186009860 0.456102340
0.646583160 0.336829010 0.326465940
0.711571260 0.299630330 0.560770580
0.136323900 0.523951760 0.769891440
0.364028890 0.594006770 0.694825800
0.490931620 0.737508210 0.545381140
0.500168470 0.658812900 0.314447990
0.709557410 0.706828820 0.431814820
0.249914220 0.636847320 0.471418460
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
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= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47437316 0.24898624 0.49058944
0.56657099 0.50199026 0.50562646
0.27528947 0.36536902 0.63444204
0.17751118 0.60100216 0.52858118
0.32621700 0.22900914 0.56045288
0.60483360 0.34589838 0.46946054
0.23924551 0.52291101 0.66221123
0.56994656 0.65579653 0.44705527
0.33828303 0.12113033 0.66152061
0.22873657 0.18600986 0.45610234
0.64658316 0.33682901 0.32646594
0.71157126 0.29963033 0.56077058
0.13632390 0.52395176 0.76989144
0.36402889 0.59400677 0.69482580
0.49093162 0.73750821 0.54538114
0.50016847 0.65881290 0.31444799
0.70955741 0.70682882 0.43181482
0.24991422 0.63684732 0.47141846
position of ions in cartesian coordinates (Angst):
4.74373160 2.48986240 4.90589440
5.66570990 5.01990260 5.05626460
2.75289470 3.65369020 6.34442040
1.77511180 6.01002160 5.28581180
3.26217000 2.29009140 5.60452880
6.04833600 3.45898380 4.69460540
2.39245510 5.22911010 6.62211230
5.69946560 6.55796530 4.47055270
3.38283030 1.21130330 6.61520610
2.28736570 1.86009860 4.56102340
6.46583160 3.36829010 3.26465940
7.11571260 2.99630330 5.60770580
1.36323900 5.23951760 7.69891440
3.64028890 5.94006770 6.94825800
4.90931620 7.37508210 5.45381140
5.00168470 6.58812900 3.14447990
7.09557410 7.06828820 4.31814820
2.49914220 6.36847320 4.71418460
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3675855E+03 (-0.1429813E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2717.72247572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89534669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00082176
eigenvalues EBANDS = -269.43680391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.58546977 eV
energy without entropy = 367.58629153 energy(sigma->0) = 367.58574369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3643561E+03 (-0.3510254E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2717.72247572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89534669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00388552
eigenvalues EBANDS = -633.79761588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22936508 eV
energy without entropy = 3.22547956 energy(sigma->0) = 3.22806991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9881244E+02 (-0.9847470E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2717.72247572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89534669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01552939
eigenvalues EBANDS = -732.62169844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58307361 eV
energy without entropy = -95.59860300 energy(sigma->0) = -95.58825007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4435150E+01 (-0.4425326E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2717.72247572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89534669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01981505
eigenvalues EBANDS = -737.06113443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01822394 eV
energy without entropy = -100.03803899 energy(sigma->0) = -100.02482896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8814362E-01 (-0.8810429E-01)
number of electron 49.9999978 magnetization
augmentation part 2.6615642 magnetization
Broyden mixing:
rms(total) = 0.22137E+01 rms(broyden)= 0.22127E+01
rms(prec ) = 0.27224E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2717.72247572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89534669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01954254
eigenvalues EBANDS = -737.14900554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10636756 eV
energy without entropy = -100.12591010 energy(sigma->0) = -100.11288174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8531375E+01 (-0.3086083E+01)
number of electron 49.9999983 magnetization
augmentation part 2.0953837 magnetization
Broyden mixing:
rms(total) = 0.11648E+01 rms(broyden)= 0.11644E+01
rms(prec ) = 0.12987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2819.85349648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61521456
PAW double counting = 3097.11402619 -3035.50803705
entropy T*S EENTRO = 0.02105068
eigenvalues EBANDS = -631.72430780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57499223 eV
energy without entropy = -91.59604291 energy(sigma->0) = -91.58200913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8220811E+00 (-0.1718707E+00)
number of electron 49.9999985 magnetization
augmentation part 2.0144928 magnetization
Broyden mixing:
rms(total) = 0.48232E+00 rms(broyden)= 0.48225E+00
rms(prec ) = 0.58799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
1.1256 1.4119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2845.30797007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65774953
PAW double counting = 4693.11440005 -4631.59878780
entropy T*S EENTRO = 0.01695359
eigenvalues EBANDS = -607.39581414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75291117 eV
energy without entropy = -90.76986476 energy(sigma->0) = -90.75856236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3770657E+00 (-0.5574206E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0370816 magnetization
Broyden mixing:
rms(total) = 0.16339E+00 rms(broyden)= 0.16338E+00
rms(prec ) = 0.22379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2021 1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2860.70985930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91714292
PAW double counting = 5424.85424555 -5363.34844401
entropy T*S EENTRO = 0.01437308
eigenvalues EBANDS = -592.86386135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37584543 eV
energy without entropy = -90.39021851 energy(sigma->0) = -90.38063646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8238267E-01 (-0.1300709E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0396604 magnetization
Broyden mixing:
rms(total) = 0.43264E-01 rms(broyden)= 0.43241E-01
rms(prec ) = 0.85615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
2.3719 1.1033 1.1033 1.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2876.51044393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92318401
PAW double counting = 5728.46323821 -5667.01779196
entropy T*S EENTRO = 0.01397877
eigenvalues EBANDS = -577.92618553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29346276 eV
energy without entropy = -90.30744153 energy(sigma->0) = -90.29812235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6601422E-02 (-0.4384597E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0288468 magnetization
Broyden mixing:
rms(total) = 0.31319E-01 rms(broyden)= 0.31304E-01
rms(prec ) = 0.54409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
2.2831 2.2831 0.9264 1.1266 1.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2885.15582528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28188571
PAW double counting = 5763.42485616 -5701.99319271
entropy T*S EENTRO = 0.01434154
eigenvalues EBANDS = -569.61948443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28686134 eV
energy without entropy = -90.30120288 energy(sigma->0) = -90.29164185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3326549E-02 (-0.6778951E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0317448 magnetization
Broyden mixing:
rms(total) = 0.13351E-01 rms(broyden)= 0.13349E-01
rms(prec ) = 0.33077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
2.6654 1.9855 1.0409 1.1355 1.2223 1.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2886.22022964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23296972
PAW double counting = 5710.61431702 -5649.14902319
entropy T*S EENTRO = 0.01456868
eigenvalues EBANDS = -568.54334816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29018789 eV
energy without entropy = -90.30475657 energy(sigma->0) = -90.29504412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2708061E-02 (-0.6369835E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0354072 magnetization
Broyden mixing:
rms(total) = 0.12078E-01 rms(broyden)= 0.12068E-01
rms(prec ) = 0.23596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
2.6796 2.5775 0.9589 1.1328 1.1328 1.0992 1.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2888.78902175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31053471
PAW double counting = 5710.99365141 -5649.51806735
entropy T*S EENTRO = 0.01462198
eigenvalues EBANDS = -566.06517262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29289595 eV
energy without entropy = -90.30751793 energy(sigma->0) = -90.29776994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2780928E-02 (-0.1447340E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0342476 magnetization
Broyden mixing:
rms(total) = 0.78145E-02 rms(broyden)= 0.78132E-02
rms(prec ) = 0.15320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6651
3.4570 2.5697 2.0027 0.9238 1.0812 1.0812 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2889.86859038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30080585
PAW double counting = 5691.01492173 -5629.53583561
entropy T*S EENTRO = 0.01489257
eigenvalues EBANDS = -564.98242871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29567688 eV
energy without entropy = -90.31056945 energy(sigma->0) = -90.30064107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3253209E-02 (-0.1390475E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0330507 magnetization
Broyden mixing:
rms(total) = 0.55701E-02 rms(broyden)= 0.55672E-02
rms(prec ) = 0.90323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
4.3707 2.4510 2.4197 1.0109 1.0109 1.1295 1.1295 1.0099 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2891.44520825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33678894
PAW double counting = 5701.43194358 -5639.95335293
entropy T*S EENTRO = 0.01515239
eigenvalues EBANDS = -563.44481148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29893009 eV
energy without entropy = -90.31408247 energy(sigma->0) = -90.30398088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2292937E-02 (-0.3824473E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0321218 magnetization
Broyden mixing:
rms(total) = 0.38428E-02 rms(broyden)= 0.38415E-02
rms(prec ) = 0.60504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8522
5.6565 2.7479 2.2483 1.7175 1.0866 1.0866 1.0895 1.0895 0.8998 0.8998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2891.94303744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34834050
PAW double counting = 5705.68954014 -5644.21370579
entropy T*S EENTRO = 0.01525686
eigenvalues EBANDS = -562.95817497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30122302 eV
energy without entropy = -90.31647988 energy(sigma->0) = -90.30630864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1885443E-02 (-0.7044281E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0337598 magnetization
Broyden mixing:
rms(total) = 0.34936E-02 rms(broyden)= 0.34898E-02
rms(prec ) = 0.48006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9127
6.3388 3.1160 2.5099 1.8591 1.0282 1.0282 1.1407 1.1407 1.0828 0.9368
0.8589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2891.87102127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33103235
PAW double counting = 5700.15273172 -5638.67286276
entropy T*S EENTRO = 0.01535242
eigenvalues EBANDS = -563.01889860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30310847 eV
energy without entropy = -90.31846089 energy(sigma->0) = -90.30822594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.6843243E-03 (-0.1542682E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0336250 magnetization
Broyden mixing:
rms(total) = 0.18736E-02 rms(broyden)= 0.18729E-02
rms(prec ) = 0.24571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8170
6.5128 3.0769 2.4847 1.9133 1.0174 1.0174 1.1336 1.1336 1.0337 0.9539
0.9178 0.6088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2891.94477624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33206676
PAW double counting = 5702.77766393 -5641.29806891
entropy T*S EENTRO = 0.01546781
eigenvalues EBANDS = -562.94670380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30379279 eV
energy without entropy = -90.31926060 energy(sigma->0) = -90.30894873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1293049E-03 (-0.5529823E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0333843 magnetization
Broyden mixing:
rms(total) = 0.95440E-03 rms(broyden)= 0.95327E-03
rms(prec ) = 0.14259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8589
6.8223 3.1704 2.5539 2.2131 1.3629 0.9795 0.9795 1.1027 1.1027 0.9972
0.9972 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2891.94346163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33223848
PAW double counting = 5703.24395232 -5641.76459628
entropy T*S EENTRO = 0.01546576
eigenvalues EBANDS = -562.94807841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30392210 eV
energy without entropy = -90.31938785 energy(sigma->0) = -90.30907735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.2832044E-03 (-0.4906298E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0330852 magnetization
Broyden mixing:
rms(total) = 0.87909E-03 rms(broyden)= 0.87859E-03
rms(prec ) = 0.11847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9029
7.4914 3.8737 2.6283 2.2802 1.6304 0.9766 0.9766 1.0252 1.0252 1.0622
1.0622 0.9354 0.8776 0.7962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2891.93581480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33208994
PAW double counting = 5704.23050209 -5642.75141051
entropy T*S EENTRO = 0.01546582
eigenvalues EBANDS = -562.95559550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30420530 eV
energy without entropy = -90.31967112 energy(sigma->0) = -90.30936057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4977288E-04 (-0.5092018E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0331180 magnetization
Broyden mixing:
rms(total) = 0.63298E-03 rms(broyden)= 0.63293E-03
rms(prec ) = 0.84290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8796
7.5711 3.9993 2.5314 2.5314 1.6739 1.0674 1.0674 0.9521 0.9521 1.1324
1.1324 0.9688 0.9688 0.7586 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2891.91410841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33075137
PAW double counting = 5703.73732803 -5642.25791582
entropy T*S EENTRO = 0.01548343
eigenvalues EBANDS = -562.97635135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30425507 eV
energy without entropy = -90.31973850 energy(sigma->0) = -90.30941622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.3839762E-04 (-0.1975354E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0333527 magnetization
Broyden mixing:
rms(total) = 0.44626E-03 rms(broyden)= 0.44537E-03
rms(prec ) = 0.59862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9318
7.7681 4.6255 2.7919 2.5406 1.9283 1.0294 1.0294 1.0673 1.0673 1.3045
1.1427 1.1427 0.8709 0.8709 0.8842 0.8458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2891.88349505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32923327
PAW double counting = 5702.74982276 -5641.27006374
entropy T*S EENTRO = 0.01551247
eigenvalues EBANDS = -563.00586085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30429347 eV
energy without entropy = -90.31980594 energy(sigma->0) = -90.30946429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1477214E-04 (-0.4591748E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0332777 magnetization
Broyden mixing:
rms(total) = 0.24903E-03 rms(broyden)= 0.24891E-03
rms(prec ) = 0.32691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8970
7.9652 4.6525 2.8004 2.5561 1.9711 1.6109 0.9799 0.9799 0.9946 0.9946
1.0689 1.0689 0.9775 0.9775 0.9049 0.9049 0.8407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2891.90091659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33031654
PAW double counting = 5703.06314306 -5641.58383293
entropy T*S EENTRO = 0.01553852
eigenvalues EBANDS = -562.98911452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30430824 eV
energy without entropy = -90.31984676 energy(sigma->0) = -90.30948775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.2315675E-05 (-0.1648060E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0332777 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.12540647
-Hartree energ DENC = -2891.89859874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33015667
PAW double counting = 5702.93381430 -5641.45446582
entropy T*S EENTRO = 0.01554565
eigenvalues EBANDS = -562.99132029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30431056 eV
energy without entropy = -90.31985621 energy(sigma->0) = -90.30949244
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6893 2 -79.7929 3 -79.6410 4 -79.5222 5 -93.0918
6 -93.1650 7 -92.9000 8 -92.9272 9 -39.5536 10 -39.5813
11 -39.6939 12 -39.7249 13 -39.6211 14 -39.5343 15 -39.8394
16 -39.8609 17 -39.9327 18 -43.6715
E-fermi : -5.7171 XC(G=0): -2.6339 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1800 2.00000
2 -23.9553 2.00000
3 -23.6632 2.00000
4 -23.3361 2.00000
5 -14.0825 2.00000
6 -13.4444 2.00000
7 -12.4354 2.00000
8 -11.4816 2.00000
9 -10.5749 2.00000
10 -9.7477 2.00000
11 -9.6687 2.00000
12 -9.2565 2.00000
13 -8.9004 2.00000
14 -8.7992 2.00000
15 -8.4484 2.00000
16 -8.0754 2.00000
17 -7.8379 2.00000
18 -7.8239 2.00000
19 -7.2230 2.00000
20 -6.9072 2.00000
21 -6.7230 2.00000
22 -6.6039 2.00000
23 -6.3043 2.00027
24 -6.1312 2.01264
25 -5.8796 1.98649
26 -0.1597 0.00000
27 0.0907 0.00000
28 0.3469 0.00000
29 0.5945 0.00000
30 0.7102 0.00000
31 1.2969 0.00000
32 1.3817 0.00000
33 1.5679 0.00000
34 1.6394 0.00000
35 1.8873 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1805 2.00000
2 -23.9557 2.00000
3 -23.6637 2.00000
4 -23.3366 2.00000
5 -14.0826 2.00000
6 -13.4448 2.00000
7 -12.4361 2.00000
8 -11.4812 2.00000
9 -10.5761 2.00000
10 -9.7465 2.00000
11 -9.6678 2.00000
12 -9.2568 2.00000
13 -8.9042 2.00000
14 -8.7999 2.00000
15 -8.4498 2.00000
16 -8.0789 2.00000
17 -7.8351 2.00000
18 -7.8209 2.00000
19 -7.2259 2.00000
20 -6.9095 2.00000
21 -6.7249 2.00000
22 -6.6044 2.00000
23 -6.3045 2.00026
24 -6.1316 2.01254
25 -5.8821 1.99249
26 -0.0553 0.00000
27 0.2405 0.00000
28 0.3291 0.00000
29 0.5584 0.00000
30 0.8156 0.00000
31 0.9636 0.00000
32 1.2057 0.00000
33 1.4772 0.00000
34 1.6256 0.00000
35 1.7023 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1805 2.00000
2 -23.9558 2.00000
3 -23.6638 2.00000
4 -23.3366 2.00000
5 -14.0823 2.00000
6 -13.4449 2.00000
7 -12.4369 2.00000
8 -11.4819 2.00000
9 -10.5712 2.00000
10 -9.7471 2.00000
11 -9.6757 2.00000
12 -9.2561 2.00000
13 -8.8977 2.00000
14 -8.7996 2.00000
15 -8.4508 2.00000
16 -8.0835 2.00000
17 -7.8391 2.00000
18 -7.8197 2.00000
19 -7.2239 2.00000
20 -6.9029 2.00000
21 -6.7262 2.00000
22 -6.6040 2.00000
23 -6.3070 2.00025
24 -6.1298 2.01295
25 -5.8777 1.98183
26 -0.1297 0.00000
27 0.1276 0.00000
28 0.5465 0.00000
29 0.5954 0.00000
30 0.6171 0.00000
31 1.0621 0.00000
32 1.3188 0.00000
33 1.4354 0.00000
34 1.5307 0.00000
35 1.7917 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1806 2.00000
2 -23.9558 2.00000
3 -23.6637 2.00000
4 -23.3365 2.00000
5 -14.0827 2.00000
6 -13.4446 2.00000
7 -12.4358 2.00000
8 -11.4821 2.00000
9 -10.5752 2.00000
10 -9.7481 2.00000
11 -9.6690 2.00000
12 -9.2570 2.00000
13 -8.9008 2.00000
14 -8.7997 2.00000
15 -8.4490 2.00000
16 -8.0760 2.00000
17 -7.8385 2.00000
18 -7.8247 2.00000
19 -7.2234 2.00000
20 -6.9081 2.00000
21 -6.7235 2.00000
22 -6.6045 2.00000
23 -6.3053 2.00026
24 -6.1317 2.01254
25 -5.8807 1.98902
26 -0.1650 0.00000
27 0.0939 0.00000
28 0.5268 0.00000
29 0.6496 0.00000
30 0.7450 0.00000
31 0.9407 0.00000
32 1.3523 0.00000
33 1.5118 0.00000
34 1.6525 0.00000
35 1.7395 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1804 2.00000
2 -23.9557 2.00000
3 -23.6638 2.00000
4 -23.3366 2.00000
5 -14.0822 2.00000
6 -13.4450 2.00000
7 -12.4372 2.00000
8 -11.4809 2.00000
9 -10.5720 2.00000
10 -9.7455 2.00000
11 -9.6744 2.00000
12 -9.2559 2.00000
13 -8.9010 2.00000
14 -8.7998 2.00000
15 -8.4514 2.00000
16 -8.0866 2.00000
17 -7.8357 2.00000
18 -7.8162 2.00000
19 -7.2260 2.00000
20 -6.9041 2.00000
21 -6.7273 2.00000
22 -6.6037 2.00000
23 -6.3067 2.00025
24 -6.1292 2.01308
25 -5.8795 1.98622
26 -0.0105 0.00000
27 0.2161 0.00000
28 0.4602 0.00000
29 0.6538 0.00000
30 0.7467 0.00000
31 1.0053 0.00000
32 1.2062 0.00000
33 1.2813 0.00000
34 1.4204 0.00000
35 1.5150 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1805 2.00000
2 -23.9557 2.00000
3 -23.6638 2.00000
4 -23.3366 2.00000
5 -14.0822 2.00000
6 -13.4448 2.00000
7 -12.4369 2.00000
8 -11.4820 2.00000
9 -10.5711 2.00000
10 -9.7472 2.00000
11 -9.6755 2.00000
12 -9.2561 2.00000
13 -8.8976 2.00000
14 -8.7995 2.00000
15 -8.4509 2.00000
16 -8.0834 2.00000
17 -7.8392 2.00000
18 -7.8196 2.00000
19 -7.2237 2.00000
20 -6.9031 2.00000
21 -6.7259 2.00000
22 -6.6038 2.00000
23 -6.3073 2.00024
24 -6.1294 2.01302
25 -5.8778 1.98204
26 -0.1379 0.00000
27 0.1273 0.00000
28 0.5550 0.00000
29 0.7404 0.00000
30 0.8367 0.00000
31 1.0351 0.00000
32 1.1019 0.00000
33 1.3116 0.00000
34 1.4287 0.00000
35 1.6124 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1804 2.00000
2 -23.9557 2.00000
3 -23.6636 2.00000
4 -23.3367 2.00000
5 -14.0827 2.00000
6 -13.4447 2.00000
7 -12.4361 2.00000
8 -11.4812 2.00000
9 -10.5760 2.00000
10 -9.7465 2.00000
11 -9.6679 2.00000
12 -9.2569 2.00000
13 -8.9042 2.00000
14 -8.7998 2.00000
15 -8.4497 2.00000
16 -8.0789 2.00000
17 -7.8352 2.00000
18 -7.8207 2.00000
19 -7.2256 2.00000
20 -6.9099 2.00000
21 -6.7247 2.00000
22 -6.6043 2.00000
23 -6.3051 2.00026
24 -6.1309 2.01271
25 -5.8820 1.99221
26 -0.0593 0.00000
27 0.1914 0.00000
28 0.4767 0.00000
29 0.6070 0.00000
30 0.9131 0.00000
31 1.0150 0.00000
32 1.0890 0.00000
33 1.3402 0.00000
34 1.5257 0.00000
35 1.6435 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1802 2.00000
2 -23.9551 2.00000
3 -23.6634 2.00000
4 -23.3363 2.00000
5 -14.0821 2.00000
6 -13.4448 2.00000
7 -12.4370 2.00000
8 -11.4805 2.00000
9 -10.5716 2.00000
10 -9.7452 2.00000
11 -9.6741 2.00000
12 -9.2557 2.00000
13 -8.9008 2.00000
14 -8.7993 2.00000
15 -8.4512 2.00000
16 -8.0862 2.00000
17 -7.8351 2.00000
18 -7.8156 2.00000
19 -7.2252 2.00000
20 -6.9040 2.00000
21 -6.7265 2.00000
22 -6.6030 2.00000
23 -6.3065 2.00025
24 -6.1282 2.01331
25 -5.8790 1.98488
26 -0.0123 0.00000
27 0.1855 0.00000
28 0.4905 0.00000
29 0.7762 0.00000
30 0.9413 0.00000
31 1.0395 0.00000
32 1.1149 0.00000
33 1.2536 0.00000
34 1.2797 0.00000
35 1.5534 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
13.681 -16.763 -0.038 -0.022 0.007 0.047 0.028 -0.008
-16.763 20.569 0.048 0.028 -0.008 -0.060 -0.036 0.011
-0.038 0.048 -10.257 0.010 -0.053 12.672 -0.013 0.070
-0.022 0.028 0.010 -10.236 0.045 -0.013 12.643 -0.060
0.007 -0.008 -0.053 0.045 -10.352 0.070 -0.060 12.798
0.047 -0.060 12.672 -0.013 0.070 -15.573 0.017 -0.094
0.028 -0.036 -0.013 12.643 -0.060 0.017 -15.535 0.081
-0.008 0.011 0.070 -0.060 12.798 -0.094 0.081 -15.744
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.132 0.077 -0.021 0.053 0.031 -0.009
0.573 0.139 0.122 0.072 -0.022 0.024 0.014 -0.004
0.132 0.122 2.281 -0.027 0.107 0.290 -0.015 0.072
0.077 0.072 -0.027 2.258 -0.084 -0.015 0.265 -0.061
-0.021 -0.022 0.107 -0.084 2.476 0.072 -0.061 0.422
0.053 0.024 0.290 -0.015 0.072 0.042 -0.005 0.021
0.031 0.014 -0.015 0.265 -0.061 -0.005 0.036 -0.017
-0.009 -0.004 0.072 -0.061 0.422 0.021 -0.017 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 624.79356 1006.37112 -709.04131 -53.07325 -80.94347 -411.18129
Hartree 1293.61675 1434.69678 163.59860 -44.25820 -44.75849 -276.47851
E(xc) -204.03681 -203.45609 -204.35647 0.00443 -0.09523 -0.38656
Local -2497.13691 -2997.84602 -45.56551 99.93843 119.31795 670.34932
n-local 17.10918 16.56096 16.83922 0.89766 -1.16045 -0.45010
augment 7.15347 6.70782 7.68459 -0.30731 0.50227 0.90648
Kinetic 747.50975 726.53784 760.02631 -3.39401 7.02122 18.04791
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4579597 -2.8945470 -3.2815292 -0.1922378 -0.1161987 0.8072455
in kB -5.5402647 -4.6375777 -5.2575916 -0.3079991 -0.1861709 1.2933505
external PRESSURE = -5.1451447 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.506E+02 0.173E+03 0.773E+02 0.533E+02 -.188E+03 -.864E+02 -.288E+01 0.154E+02 0.907E+01 0.435E-03 -.109E-02 -.279E-03
-.851E+02 -.707E+02 -.363E+02 0.770E+02 0.705E+02 0.552E+02 0.819E+01 -.939E-01 -.189E+02 0.105E-02 -.993E-03 -.126E-02
0.920E+02 0.665E+02 -.122E+03 -.953E+02 -.700E+02 0.132E+03 0.326E+01 0.332E+01 -.983E+01 0.156E-03 -.208E-02 -.116E-04
0.164E+03 -.116E+03 0.773E+02 -.203E+03 0.117E+03 -.802E+02 0.399E+02 -.128E+01 0.266E+01 -.415E-03 -.286E-04 -.684E-03
0.823E+02 0.155E+03 -.243E+01 -.843E+02 -.159E+03 0.283E+01 0.216E+01 0.346E+01 -.432E+00 -.689E-03 -.610E-03 0.460E-03
-.155E+03 0.631E+02 0.567E+02 0.158E+03 -.643E+02 -.578E+02 -.347E+01 0.116E+01 0.101E+01 0.105E-02 -.609E-03 -.464E-03
0.411E+02 -.734E+02 -.143E+03 -.397E+02 0.766E+02 0.145E+03 -.162E+01 -.318E+01 -.215E+01 -.136E-04 -.995E-03 -.238E-03
-.444E+02 -.145E+03 0.605E+02 0.438E+02 0.148E+03 -.616E+02 0.350E+00 -.226E+01 0.117E+01 0.187E-03 0.560E-03 -.506E-03
0.389E+01 0.410E+02 -.322E+02 -.359E+01 -.434E+02 0.345E+02 -.251E+00 0.234E+01 -.217E+01 0.282E-04 -.476E-04 0.122E-04
0.345E+02 0.265E+02 0.311E+02 -.366E+02 -.273E+02 -.333E+02 0.207E+01 0.939E+00 0.219E+01 0.397E-04 -.849E-04 0.130E-04
-.247E+02 0.106E+02 0.477E+02 0.256E+02 -.108E+02 -.507E+02 -.876E+00 0.214E+00 0.301E+01 0.493E-04 -.161E-03 -.278E-04
-.420E+02 0.200E+02 -.225E+02 0.444E+02 -.210E+02 0.246E+02 -.233E+01 0.103E+01 -.200E+01 0.374E-04 -.132E-03 -.610E-04
0.319E+02 -.724E+01 -.429E+02 -.340E+02 0.733E+01 0.451E+02 0.219E+01 -.538E-02 -.232E+01 -.113E-03 -.138E-03 0.923E-04
-.225E+02 -.302E+02 -.347E+02 0.255E+02 0.318E+02 0.357E+02 -.276E+01 -.157E+01 -.677E+00 0.147E-03 0.742E-04 0.618E-04
0.452E+01 -.366E+02 -.179E+02 -.593E+01 0.383E+02 0.197E+02 0.160E+01 -.164E+01 -.203E+01 0.532E-04 0.279E-03 -.974E-04
0.857E+01 -.166E+02 0.433E+02 -.992E+01 0.167E+02 -.460E+02 0.140E+01 -.585E-01 0.271E+01 0.617E-04 0.926E-04 -.390E-04
-.349E+02 -.242E+02 0.970E+01 0.378E+02 0.253E+02 -.998E+01 -.292E+01 -.107E+01 0.320E+00 -.751E-04 0.810E-04 -.767E-04
-.421E+02 -.487E+02 0.635E+02 0.469E+02 0.514E+02 -.677E+02 -.547E+01 -.290E+01 0.461E+01 0.227E-04 0.609E-04 -.110E-03
-----------------------------------------------------------------------------------------------
-.385E+02 -.138E+02 0.137E+02 0.355E-13 0.924E-13 0.568E-13 0.385E+02 0.138E+02 -.137E+02 0.202E-02 -.582E-02 -.322E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74373 2.48986 4.90589 -0.212829 0.101288 0.009609
5.66571 5.01990 5.05626 0.168740 -0.240840 -0.005250
2.75289 3.65369 6.34442 -0.056766 -0.147325 -0.054084
1.77511 6.01002 5.28581 0.578903 0.072757 -0.293171
3.26217 2.29009 5.60453 0.079336 -0.108402 -0.038305
6.04834 3.45898 4.69461 -0.100454 -0.043386 -0.115386
2.39246 5.22911 6.62211 -0.161277 0.029322 -0.140948
5.69947 6.55797 4.47055 -0.212374 0.159831 0.054119
3.38283 1.21130 6.61521 0.041948 0.000830 0.130195
2.28737 1.86010 4.56102 0.061924 0.153772 -0.051297
6.46583 3.36829 3.26466 -0.009193 0.001969 0.029997
7.11571 2.99630 5.60771 0.123675 0.011398 0.094364
1.36324 5.23952 7.69891 0.024217 0.083526 -0.146926
3.64029 5.94007 6.94826 0.209260 0.046811 0.322953
4.90932 7.37508 5.45381 0.186647 0.028556 -0.188963
5.00168 6.58813 3.14448 0.047259 0.052400 0.005558
7.09557 7.06829 4.31815 -0.072414 -0.011031 0.036234
2.49914 6.36847 4.71418 -0.696601 -0.191476 0.351299
-----------------------------------------------------------------------------------
total drift: -0.000124 0.003975 0.007317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3043105579 eV
energy without entropy= -90.3198562080 energy(sigma->0) = -90.30949244
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.236 2.971 0.005 4.212
3 1.232 2.986 0.004 4.222
4 1.249 2.922 0.011 4.182
5 0.669 0.954 0.309 1.932
6 0.672 0.958 0.307 1.938
7 0.676 0.963 0.299 1.937
8 0.688 0.978 0.203 1.868
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.149 0.001 0.000 0.150
16 0.150 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.150 0.005 0.000 0.155
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.152
User time (sec): 161.180
System time (sec): 0.972
Elapsed time (sec): 162.463
Maximum memory used (kb): 890192.
Average memory used (kb): N/A
Minor page faults: 179001
Major page faults: 0
Voluntary context switches: 6241