iterations/neb0_image03_iter258_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 08:32:47
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 0.457 0.267 0.488- 6 1.64 5 1.64
2 0.538 0.494 0.369- 6 1.64 8 1.65
3 0.304 0.355 0.694- 5 1.64 7 1.64
4 0.307 0.622 0.632- 18 0.96 7 1.66
5 0.324 0.240 0.579- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.350 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.253 0.506 0.738- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.564 0.656 0.364- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.341 0.111 0.650- 5 1.49
10 0.205 0.239 0.488- 5 1.49
11 0.644 0.269 0.319- 6 1.49
12 0.683 0.374 0.541- 6 1.49
13 0.104 0.504 0.745- 7 1.49
14 0.317 0.540 0.867- 7 1.48
15 0.434 0.722 0.336- 8 1.49
16 0.661 0.688 0.254- 8 1.50
17 0.623 0.706 0.492- 8 1.49
18 0.264 0.631 0.546- 4 0.96
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)
0.457150110 0.267125490 0.487655580
0.537581260 0.493897700 0.368758450
0.303689380 0.355291680 0.694463390
0.307018620 0.621785620 0.632175010
0.323953910 0.240288290 0.579113950
0.586055500 0.349688480 0.429778260
0.253380340 0.505670410 0.737577800
0.564209190 0.656430300 0.363932540
0.341464510 0.110633450 0.649590790
0.205473750 0.238829860 0.488385850
0.644474760 0.269273970 0.319226620
0.682605130 0.373722570 0.540685560
0.104487700 0.504166730 0.744619540
0.317215060 0.539817720 0.866655470
0.433548190 0.721521150 0.335763960
0.661186580 0.687877240 0.254280670
0.622719060 0.705709040 0.491993030
0.263873090 0.630788370 0.546401130
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)
0.45715011 0.26712549 0.48765558
0.53758126 0.49389770 0.36875845
0.30368938 0.35529168 0.69446339
0.30701862 0.62178562 0.63217501
0.32395391 0.24028829 0.57911395
0.58605550 0.34968848 0.42977826
0.25338034 0.50567041 0.73757780
0.56420919 0.65643030 0.36393254
0.34146451 0.11063345 0.64959079
0.20547375 0.23882986 0.48838585
0.64447476 0.26927397 0.31922662
0.68260513 0.37372257 0.54068556
0.10448770 0.50416673 0.74461954
0.31721506 0.53981772 0.86665547
0.43354819 0.72152115 0.33576396
0.66118658 0.68787724 0.25428067
0.62271906 0.70570904 0.49199303
0.26387309 0.63078837 0.54640113
position of ions in cartesian coordinates (Angst):
4.57150110 2.67125490 4.87655580
5.37581260 4.93897700 3.68758450
3.03689380 3.55291680 6.94463390
3.07018620 6.21785620 6.32175010
3.23953910 2.40288290 5.79113950
5.86055500 3.49688480 4.29778260
2.53380340 5.05670410 7.37577800
5.64209190 6.56430300 3.63932540
3.41464510 1.10633450 6.49590790
2.05473750 2.38829860 4.88385850
6.44474760 2.69273970 3.19226620
6.82605130 3.73722570 5.40685560
1.04487700 5.04166730 7.44619540
3.17215060 5.39817720 8.66655470
4.33548190 7.21521150 3.35763960
6.61186580 6.87877240 2.54280670
6.22719060 7.05709040 4.91993030
2.63873090 6.30788370 5.46401130
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4061 (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 : 632
total energy-change (2. order) : 0.3634871E+03 (-0.1432601E+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 = 845.34794672
-Hartree energ DENC = -2639.50054143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80304476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00969879
eigenvalues EBANDS = -274.89782944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.48713739 eV
energy without entropy = 363.47743860 energy(sigma->0) = 363.48390446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3629128E+03 (-0.3524283E+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 = 845.34794672
-Hartree energ DENC = -2639.50054143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80304476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145041
eigenvalues EBANDS = -637.80239101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.57432744 eV
energy without entropy = 0.57287703 energy(sigma->0) = 0.57384397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9666527E+02 (-0.9636765E+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 = 845.34794672
-Hartree energ DENC = -2639.50054143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80304476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02252353
eigenvalues EBANDS = -734.48873372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09094215 eV
energy without entropy = -96.11346568 energy(sigma->0) = -96.09844999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4244064E+01 (-0.4234542E+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 = 845.34794672
-Hartree energ DENC = -2639.50054143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80304476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02687905
eigenvalues EBANDS = -738.73715369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33500660 eV
energy without entropy = -100.36188565 energy(sigma->0) = -100.34396628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8219618E-01 (-0.8217022E-01)
number of electron 49.9999927 magnetization
augmentation part 2.6777684 magnetization
Broyden mixing:
rms(total) = 0.22274E+01 rms(broyden)= 0.22264E+01
rms(prec ) = 0.27403E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2639.50054143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80304476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02661026
eigenvalues EBANDS = -738.81908107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41720278 eV
energy without entropy = -100.44381303 energy(sigma->0) = -100.42607286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8692118E+01 (-0.3137817E+01)
number of electron 49.9999937 magnetization
augmentation part 2.1136284 magnetization
Broyden mixing:
rms(total) = 0.11725E+01 rms(broyden)= 0.11721E+01
rms(prec ) = 0.13070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2743.25813403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59269820
PAW double counting = 3108.95557645 -3047.38030581
entropy T*S EENTRO = 0.02564288
eigenvalues EBANDS = -631.64366041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72508481 eV
energy without entropy = -91.75072768 energy(sigma->0) = -91.73363243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8411753E+00 (-0.1799901E+00)
number of electron 49.9999938 magnetization
augmentation part 2.0272000 magnetization
Broyden mixing:
rms(total) = 0.48479E+00 rms(broyden)= 0.48472E+00
rms(prec ) = 0.59270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
1.1327 1.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2769.69367779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69586278
PAW double counting = 4737.34987682 -4675.88664623
entropy T*S EENTRO = 0.02501188
eigenvalues EBANDS = -606.35743486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88390948 eV
energy without entropy = -90.90892136 energy(sigma->0) = -90.89224678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3925293E+00 (-0.5549452E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0487726 magnetization
Broyden mixing:
rms(total) = 0.16988E+00 rms(broyden)= 0.16987E+00
rms(prec ) = 0.23256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.1957 1.1017 1.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2785.04403392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95426682
PAW double counting = 5454.58816287 -5393.13037309
entropy T*S EENTRO = 0.02437192
eigenvalues EBANDS = -591.86687268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49138015 eV
energy without entropy = -90.51575208 energy(sigma->0) = -90.49950413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9195376E-01 (-0.1338464E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0526706 magnetization
Broyden mixing:
rms(total) = 0.43621E-01 rms(broyden)= 0.43599E-01
rms(prec ) = 0.88286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
2.3842 1.1083 1.1083 1.4886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2801.17204045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98960645
PAW double counting = 5761.16941389 -5699.76544956
entropy T*S EENTRO = 0.02415752
eigenvalues EBANDS = -576.62821215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39942639 eV
energy without entropy = -90.42358391 energy(sigma->0) = -90.40747890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6327893E-02 (-0.4807082E-02)
number of electron 49.9999938 magnetization
augmentation part 2.0420569 magnetization
Broyden mixing:
rms(total) = 0.33535E-01 rms(broyden)= 0.33519E-01
rms(prec ) = 0.57949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
2.1974 2.1974 0.9195 1.1257 1.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2809.77000041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35685557
PAW double counting = 5797.50979514 -5736.12064970
entropy T*S EENTRO = 0.02383819
eigenvalues EBANDS = -568.37603521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39309850 eV
energy without entropy = -90.41693669 energy(sigma->0) = -90.40104456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4532099E-02 (-0.8472302E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0461425 magnetization
Broyden mixing:
rms(total) = 0.11827E-01 rms(broyden)= 0.11819E-01
rms(prec ) = 0.33108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
2.6489 2.1443 1.0504 1.0504 1.1481 1.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2810.63569552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29077159
PAW double counting = 5740.52555981 -5679.09979634
entropy T*S EENTRO = 0.02384148
eigenvalues EBANDS = -567.48540953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39763060 eV
energy without entropy = -90.42147208 energy(sigma->0) = -90.40557776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2979496E-02 (-0.5053581E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0475293 magnetization
Broyden mixing:
rms(total) = 0.11873E-01 rms(broyden)= 0.11870E-01
rms(prec ) = 0.23432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
2.7453 2.7453 1.1933 1.1933 0.9800 1.0616 1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2813.48260101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38538975
PAW double counting = 5746.38252349 -5684.94959493
entropy T*S EENTRO = 0.02372669
eigenvalues EBANDS = -564.74315199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40061009 eV
energy without entropy = -90.42433678 energy(sigma->0) = -90.40851899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.4201573E-02 (-0.1660645E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0470771 magnetization
Broyden mixing:
rms(total) = 0.87436E-02 rms(broyden)= 0.87416E-02
rms(prec ) = 0.14864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
3.4646 2.3357 2.3357 0.9404 1.1046 1.1046 1.0377 1.0377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2814.73056399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37798014
PAW double counting = 5726.90269472 -5665.46155847
entropy T*S EENTRO = 0.02359424
eigenvalues EBANDS = -563.50005622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40481167 eV
energy without entropy = -90.42840590 energy(sigma->0) = -90.41267641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3115643E-02 (-0.1112876E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0454393 magnetization
Broyden mixing:
rms(total) = 0.53871E-02 rms(broyden)= 0.53855E-02
rms(prec ) = 0.85842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7694
4.5878 2.5280 2.4292 1.1641 1.1641 1.1321 0.9092 1.0050 1.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2816.10488038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42624278
PAW double counting = 5744.52889109 -5683.08960282
entropy T*S EENTRO = 0.02355022
eigenvalues EBANDS = -562.17522611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40792731 eV
energy without entropy = -90.43147753 energy(sigma->0) = -90.41577738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2224351E-02 (-0.3589310E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0452467 magnetization
Broyden mixing:
rms(total) = 0.28253E-02 rms(broyden)= 0.28243E-02
rms(prec ) = 0.48044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8878
5.7704 2.7301 2.2645 1.8792 1.0418 1.0418 1.1232 1.1232 0.9463 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2816.43750590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42405801
PAW double counting = 5739.04741511 -5677.60872206
entropy T*S EENTRO = 0.02354342
eigenvalues EBANDS = -561.84203816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41015166 eV
energy without entropy = -90.43369508 energy(sigma->0) = -90.41799947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1424386E-02 (-0.3195512E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0464229 magnetization
Broyden mixing:
rms(total) = 0.24112E-02 rms(broyden)= 0.24096E-02
rms(prec ) = 0.35034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8711
5.9567 2.8481 2.5514 1.7803 1.0446 1.0446 1.2849 1.1417 1.1417 0.9302
0.8582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2816.32521143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40939112
PAW double counting = 5735.21160418 -5673.77064362
entropy T*S EENTRO = 0.02354243
eigenvalues EBANDS = -561.94335665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41157605 eV
energy without entropy = -90.43511848 energy(sigma->0) = -90.41942353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6630499E-03 (-0.9797360E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0461582 magnetization
Broyden mixing:
rms(total) = 0.11502E-02 rms(broyden)= 0.11497E-02
rms(prec ) = 0.16271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8931
6.2263 3.0728 2.4713 2.1468 1.7887 1.0575 1.0575 1.1151 1.1151 0.9483
0.9483 0.7698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2816.39645982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41192117
PAW double counting = 5738.68967533 -5677.24979911
entropy T*S EENTRO = 0.02354326
eigenvalues EBANDS = -561.87421784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41223910 eV
energy without entropy = -90.43578236 energy(sigma->0) = -90.42008685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2531248E-03 (-0.6670405E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0457906 magnetization
Broyden mixing:
rms(total) = 0.12934E-02 rms(broyden)= 0.12927E-02
rms(prec ) = 0.16848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9288
6.9478 3.7088 2.5410 2.1840 1.4854 1.0491 1.0491 1.1125 1.1125 0.9595
0.9595 0.9827 0.9827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2816.38353834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41063493
PAW double counting = 5739.37952871 -5677.94003352
entropy T*S EENTRO = 0.02352543
eigenvalues EBANDS = -561.88570735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41249222 eV
energy without entropy = -90.43601766 energy(sigma->0) = -90.42033403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6830105E-04 (-0.1225423E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0458812 magnetization
Broyden mixing:
rms(total) = 0.53087E-03 rms(broyden)= 0.53070E-03
rms(prec ) = 0.74709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9358
7.1365 3.9868 2.5778 2.2186 1.6562 1.0937 1.0937 1.1008 1.1008 1.1526
1.1526 1.0177 0.9068 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2816.36935713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40951825
PAW double counting = 5738.54371027 -5677.10403386
entropy T*S EENTRO = 0.02351503
eigenvalues EBANDS = -561.89901099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41256052 eV
energy without entropy = -90.43607555 energy(sigma->0) = -90.42039887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.7691599E-04 (-0.2324018E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0460354 magnetization
Broyden mixing:
rms(total) = 0.51557E-03 rms(broyden)= 0.51475E-03
rms(prec ) = 0.67088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9684
7.3969 4.4352 2.6574 2.5735 1.7700 1.1855 1.1855 1.0692 1.0692 1.1164
1.1164 1.2107 0.9558 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2816.34940525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40858916
PAW double counting = 5738.08532120 -5676.64541923
entropy T*S EENTRO = 0.02351630
eigenvalues EBANDS = -561.91833754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41263744 eV
energy without entropy = -90.43615374 energy(sigma->0) = -90.42047621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3125173E-04 (-0.5561559E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0459820 magnetization
Broyden mixing:
rms(total) = 0.19659E-03 rms(broyden)= 0.19637E-03
rms(prec ) = 0.24140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9657
7.6684 4.6306 2.7725 2.3630 1.9876 1.5585 1.1801 1.1801 1.0661 1.0661
1.1241 1.1241 1.0399 0.9627 0.8637 0.8637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2816.34965067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40884391
PAW double counting = 5738.62115939 -5677.18150928
entropy T*S EENTRO = 0.02352178
eigenvalues EBANDS = -561.91813174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41266869 eV
energy without entropy = -90.43619047 energy(sigma->0) = -90.42050928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1085858E-04 (-0.3589161E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0459512 magnetization
Broyden mixing:
rms(total) = 0.28015E-03 rms(broyden)= 0.28003E-03
rms(prec ) = 0.34272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9423
7.7520 4.8322 2.8950 2.3928 2.2742 1.6250 1.1055 1.1055 1.0599 1.0599
1.1100 1.1100 0.9334 0.9334 1.0158 0.9578 0.8561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2816.35468963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40917956
PAW double counting = 5738.60561232 -5677.16599631
entropy T*S EENTRO = 0.02352325
eigenvalues EBANDS = -561.91340666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41267955 eV
energy without entropy = -90.43620280 energy(sigma->0) = -90.42052064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.3572683E-05 (-0.7371275E-07)
number of electron 49.9999938 magnetization
augmentation part 2.0459512 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.34794672
-Hartree energ DENC = -2816.35176396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40897815
PAW double counting = 5738.29661313 -5676.85690279
entropy T*S EENTRO = 0.02352070
eigenvalues EBANDS = -561.91622627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41268312 eV
energy without entropy = -90.43620383 energy(sigma->0) = -90.42052336
--------------------------------------------------------------------------------------------------------
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 -79.7053 2 -79.6261 3 -79.6132 4 -79.6378 5 -93.1163
6 -93.0932 7 -92.9508 8 -92.7062 9 -39.6313 10 -39.6709
11 -39.6223 12 -39.6471 13 -39.5612 14 -39.6058 15 -39.7715
16 -39.5782 17 -39.6267 18 -44.0598
E-fermi : -5.7818 XC(G=0): -2.6726 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2100 2.00000
2 -23.9973 2.00000
3 -23.6315 2.00000
4 -23.3242 2.00000
5 -14.1281 2.00000
6 -13.3717 2.00000
7 -12.5757 2.00000
8 -11.6076 2.00000
9 -10.4686 2.00000
10 -9.7966 2.00000
11 -9.4549 2.00000
12 -9.1422 2.00000
13 -8.9817 2.00000
14 -8.7329 2.00000
15 -8.3194 2.00000
16 -8.0783 2.00000
17 -7.8867 2.00000
18 -7.6600 2.00000
19 -7.2271 2.00000
20 -6.8070 2.00000
21 -6.6734 2.00000
22 -6.4499 2.00002
23 -6.4023 2.00010
24 -6.0881 2.05243
25 -5.9284 1.94194
26 -0.1174 0.00000
27 0.1747 0.00000
28 0.5932 0.00000
29 0.6646 0.00000
30 0.6870 0.00000
31 1.1026 0.00000
32 1.4886 0.00000
33 1.5529 0.00000
34 1.6436 0.00000
35 1.6834 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2104 2.00000
2 -23.9979 2.00000
3 -23.6320 2.00000
4 -23.3247 2.00000
5 -14.1284 2.00000
6 -13.3720 2.00000
7 -12.5761 2.00000
8 -11.6082 2.00000
9 -10.4676 2.00000
10 -9.7976 2.00000
11 -9.4568 2.00000
12 -9.1414 2.00000
13 -8.9817 2.00000
14 -8.7339 2.00000
15 -8.3201 2.00000
16 -8.0786 2.00000
17 -7.8875 2.00000
18 -7.6602 2.00000
19 -7.2283 2.00000
20 -6.8083 2.00000
21 -6.6744 2.00000
22 -6.4524 2.00002
23 -6.4033 2.00010
24 -6.0818 2.05528
25 -5.9355 1.96326
26 0.0064 0.00000
27 0.2659 0.00000
28 0.5246 0.00000
29 0.6245 0.00000
30 0.7476 0.00000
31 0.9404 0.00000
32 1.2014 0.00000
33 1.4832 0.00000
34 1.6692 0.00000
35 1.7845 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2105 2.00000
2 -23.9979 2.00000
3 -23.6320 2.00000
4 -23.3246 2.00000
5 -14.1282 2.00000
6 -13.3720 2.00000
7 -12.5766 2.00000
8 -11.6079 2.00000
9 -10.4665 2.00000
10 -9.7986 2.00000
11 -9.4578 2.00000
12 -9.1421 2.00000
13 -8.9807 2.00000
14 -8.7306 2.00000
15 -8.3204 2.00000
16 -8.0836 2.00000
17 -7.8891 2.00000
18 -7.6620 2.00000
19 -7.2273 2.00000
20 -6.8058 2.00000
21 -6.6744 2.00000
22 -6.4495 2.00002
23 -6.4024 2.00010
24 -6.0894 2.05184
25 -5.9248 1.93012
26 -0.0938 0.00000
27 0.2727 0.00000
28 0.5297 0.00000
29 0.6174 0.00000
30 0.8930 0.00000
31 1.0253 0.00000
32 1.1236 0.00000
33 1.5636 0.00000
34 1.6047 0.00000
35 1.6743 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2106 2.00000
2 -23.9980 2.00000
3 -23.6320 2.00000
4 -23.3246 2.00000
5 -14.1285 2.00000
6 -13.3718 2.00000
7 -12.5764 2.00000
8 -11.6080 2.00000
9 -10.4687 2.00000
10 -9.7969 2.00000
11 -9.4556 2.00000
12 -9.1437 2.00000
13 -8.9811 2.00000
14 -8.7339 2.00000
15 -8.3180 2.00000
16 -8.0796 2.00000
17 -7.8870 2.00000
18 -7.6620 2.00000
19 -7.2289 2.00000
20 -6.8055 2.00000
21 -6.6743 2.00000
22 -6.4507 2.00002
23 -6.4033 2.00010
24 -6.0894 2.05186
25 -5.9291 1.94402
26 -0.1012 0.00000
27 0.2147 0.00000
28 0.5352 0.00000
29 0.6385 0.00000
30 0.8444 0.00000
31 1.0747 0.00000
32 1.3089 0.00000
33 1.4615 0.00000
34 1.5622 0.00000
35 1.7022 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2106 2.00000
2 -23.9978 2.00000
3 -23.6320 2.00000
4 -23.3246 2.00000
5 -14.1281 2.00000
6 -13.3719 2.00000
7 -12.5767 2.00000
8 -11.6081 2.00000
9 -10.4652 2.00000
10 -9.7991 2.00000
11 -9.4593 2.00000
12 -9.1408 2.00000
13 -8.9800 2.00000
14 -8.7313 2.00000
15 -8.3206 2.00000
16 -8.0833 2.00000
17 -7.8893 2.00000
18 -7.6613 2.00000
19 -7.2279 2.00000
20 -6.8064 2.00000
21 -6.6742 2.00000
22 -6.4509 2.00002
23 -6.4031 2.00010
24 -6.0823 2.05505
25 -5.9312 1.95058
26 0.0270 0.00000
27 0.3265 0.00000
28 0.4956 0.00000
29 0.6895 0.00000
30 0.8047 0.00000
31 1.0179 0.00000
32 1.1754 0.00000
33 1.2998 0.00000
34 1.4295 0.00000
35 1.6570 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2105 2.00000
2 -23.9978 2.00000
3 -23.6319 2.00000
4 -23.3246 2.00000
5 -14.1282 2.00000
6 -13.3717 2.00000
7 -12.5770 2.00000
8 -11.6078 2.00000
9 -10.4662 2.00000
10 -9.7986 2.00000
11 -9.4580 2.00000
12 -9.1431 2.00000
13 -8.9794 2.00000
14 -8.7312 2.00000
15 -8.3184 2.00000
16 -8.0843 2.00000
17 -7.8887 2.00000
18 -7.6634 2.00000
19 -7.2284 2.00000
20 -6.8038 2.00000
21 -6.6742 2.00000
22 -6.4496 2.00002
23 -6.4028 2.00010
24 -6.0900 2.05158
25 -5.9246 1.92939
26 -0.0977 0.00000
27 0.2725 0.00000
28 0.6363 0.00000
29 0.6490 0.00000
30 0.8483 0.00000
31 1.0077 0.00000
32 1.2892 0.00000
33 1.3573 0.00000
34 1.5340 0.00000
35 1.6627 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2105 2.00000
2 -23.9978 2.00000
3 -23.6320 2.00000
4 -23.3247 2.00000
5 -14.1285 2.00000
6 -13.3718 2.00000
7 -12.5763 2.00000
8 -11.6080 2.00000
9 -10.4674 2.00000
10 -9.7974 2.00000
11 -9.4570 2.00000
12 -9.1422 2.00000
13 -8.9806 2.00000
14 -8.7346 2.00000
15 -8.3183 2.00000
16 -8.0793 2.00000
17 -7.8871 2.00000
18 -7.6613 2.00000
19 -7.2294 2.00000
20 -6.8063 2.00000
21 -6.6742 2.00000
22 -6.4525 2.00002
23 -6.4040 2.00010
24 -6.0822 2.05513
25 -5.9354 1.96303
26 -0.0021 0.00000
27 0.2625 0.00000
28 0.6180 0.00000
29 0.6487 0.00000
30 0.7945 0.00000
31 1.0561 0.00000
32 1.2203 0.00000
33 1.3058 0.00000
34 1.4851 0.00000
35 1.7202 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2101 2.00000
2 -23.9975 2.00000
3 -23.6316 2.00000
4 -23.3243 2.00000
5 -14.1281 2.00000
6 -13.3716 2.00000
7 -12.5767 2.00000
8 -11.6075 2.00000
9 -10.4647 2.00000
10 -9.7988 2.00000
11 -9.4591 2.00000
12 -9.1414 2.00000
13 -8.9786 2.00000
14 -8.7315 2.00000
15 -8.3183 2.00000
16 -8.0836 2.00000
17 -7.8886 2.00000
18 -7.6623 2.00000
19 -7.2284 2.00000
20 -6.8042 2.00000
21 -6.6734 2.00000
22 -6.4505 2.00002
23 -6.4032 2.00010
24 -6.0820 2.05518
25 -5.9305 1.94830
26 0.0152 0.00000
27 0.3011 0.00000
28 0.5395 0.00000
29 0.7514 0.00000
30 0.8911 0.00000
31 1.0893 0.00000
32 1.1969 0.00000
33 1.3244 0.00000
34 1.3910 0.00000
35 1.6740 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
13.685 -16.769 -0.028 -0.016 0.002 0.035 0.021 -0.002
-16.769 20.576 0.035 0.021 -0.002 -0.044 -0.026 0.003
-0.028 0.035 -10.249 0.025 -0.048 12.660 -0.033 0.064
-0.016 0.021 0.025 -10.261 0.067 -0.033 12.676 -0.090
0.002 -0.002 -0.048 0.067 -10.340 0.064 -0.090 12.781
0.035 -0.044 12.660 -0.033 0.064 -15.557 0.045 -0.086
0.021 -0.026 -0.033 12.676 -0.090 0.045 -15.579 0.121
-0.002 0.003 0.064 -0.090 12.781 -0.086 0.121 -15.721
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.096 0.056 -0.007 0.038 0.023 -0.003
0.582 0.140 0.089 0.053 -0.007 0.017 0.010 -0.001
0.096 0.089 2.277 -0.049 0.100 0.281 -0.033 0.066
0.056 0.053 -0.049 2.307 -0.138 -0.033 0.298 -0.093
-0.007 -0.007 0.100 -0.138 2.458 0.066 -0.093 0.404
0.038 0.017 0.281 -0.033 0.066 0.039 -0.010 0.019
0.023 0.010 -0.033 0.298 -0.093 -0.010 0.045 -0.026
-0.003 -0.001 0.066 -0.093 0.404 0.019 -0.026 0.075
------------------------ 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 -76.83282 871.97433 50.20431 50.63186 -115.08856 -595.43130
Hartree 692.61621 1335.77134 787.96475 20.12347 -59.99848 -444.36574
E(xc) -204.36681 -203.65011 -204.18505 0.09621 -0.15603 -0.22373
Local -1204.47168 -2769.60047 -1413.13194 -67.52938 167.60812 1035.73922
n-local 16.19668 15.89852 16.87488 -0.04722 -0.13135 0.48740
augment 7.89167 7.07563 6.88194 -0.11730 0.35777 -0.13776
Kinetic 758.22696 732.47351 744.82575 -3.38303 7.27288 4.21408
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2067321 -2.5241895 -3.0323016 -0.2253854 -0.1356384 0.2821710
in kB -5.1377535 -4.0441992 -4.8582849 -0.3611075 -0.2173168 0.4520879
external PRESSURE = -4.6800792 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
-----------------------------------------------------------------------------------------------
-.328E+02 0.152E+03 0.561E+02 0.335E+02 -.163E+03 -.628E+02 -.812E+00 0.113E+02 0.674E+01 -.479E-04 -.160E-03 -.754E-04
-.191E+02 -.425E+02 0.126E+03 0.433E+01 0.388E+02 -.138E+03 0.148E+02 0.360E+01 0.113E+02 -.222E-03 -.167E-03 -.193E-03
0.449E+02 0.798E+02 -.147E+03 -.389E+02 -.865E+02 0.162E+03 -.603E+01 0.663E+01 -.146E+02 -.323E-03 -.271E-03 0.269E-04
0.700E+00 -.180E+03 -.218E+02 0.282E+02 0.199E+03 0.382E+02 -.288E+02 -.190E+02 -.161E+02 -.326E-03 0.273E-03 0.689E-04
0.943E+02 0.144E+03 0.494E+01 -.967E+02 -.147E+03 -.505E+01 0.242E+01 0.280E+01 0.212E+00 -.366E-03 -.100E-03 0.302E-03
-.156E+03 0.672E+02 0.285E+02 0.160E+03 -.678E+02 -.285E+02 -.382E+01 0.648E+00 -.380E-01 0.179E-03 0.250E-03 -.245E-03
0.953E+02 -.462E+02 -.137E+03 -.972E+02 0.477E+02 0.139E+03 0.184E+01 -.143E+01 -.214E+01 -.115E-03 -.201E-03 0.674E-04
-.470E+02 -.143E+03 0.426E+02 0.480E+02 0.146E+03 -.426E+02 -.792E+00 -.312E+01 -.835E-01 -.138E-03 -.147E-03 -.103E-04
0.289E+01 0.454E+02 -.216E+02 -.252E+01 -.482E+02 0.231E+02 -.383E+00 0.279E+01 -.153E+01 -.662E-04 -.534E-04 -.294E-05
0.434E+02 0.164E+02 0.272E+02 -.459E+02 -.164E+02 -.291E+02 0.248E+01 0.474E-01 0.191E+01 -.462E-04 -.334E-04 0.187E-04
-.294E+02 0.288E+02 0.350E+02 0.307E+02 -.305E+02 -.374E+02 -.124E+01 0.172E+01 0.239E+01 0.244E-04 -.373E-04 0.167E-04
-.435E+02 0.166E+01 -.282E+02 0.456E+02 -.118E+01 0.306E+02 -.203E+01 -.506E+00 -.235E+01 0.382E-04 -.232E-04 -.260E-04
0.488E+02 -.493E+01 -.150E+02 -.520E+02 0.492E+01 0.151E+02 0.313E+01 0.352E-01 -.167E+00 -.328E-04 -.667E-05 0.146E-04
-.848E+01 -.141E+02 -.470E+02 0.989E+01 0.149E+02 0.498E+02 -.141E+01 -.756E+00 -.283E+01 -.301E-04 0.193E-04 0.372E-04
0.247E+02 -.299E+02 0.187E+02 -.275E+02 0.314E+02 -.193E+02 0.273E+01 -.137E+01 0.614E+00 -.134E-04 0.401E-04 0.154E-04
-.278E+02 -.194E+02 0.303E+02 0.297E+02 0.200E+02 -.326E+02 -.199E+01 -.647E+00 0.224E+01 -.185E-04 0.330E-04 -.138E-05
-.248E+02 -.270E+02 -.241E+02 0.259E+02 0.280E+02 0.268E+02 -.122E+01 -.104E+01 -.268E+01 -.386E-04 0.397E-04 -.224E-04
0.511E+02 -.294E+02 0.811E+02 -.549E+02 0.305E+02 -.890E+02 0.363E+01 -.100E+01 0.760E+01 -.735E-04 0.489E-04 -.897E-04
-----------------------------------------------------------------------------------------------
0.175E+02 -.635E+00 0.952E+01 -.711E-14 -.675E-13 0.426E-13 -.175E+02 0.637E+00 -.953E+01 -.162E-02 -.495E-03 -.983E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57150 2.67125 4.87656 -0.034491 -0.021565 0.013158
5.37581 4.93898 3.68758 0.016184 -0.069584 0.004261
3.03689 3.55292 6.94463 0.047847 -0.116955 -0.092789
3.07019 6.21786 6.32175 0.117780 -0.038645 0.269712
3.23954 2.40288 5.79114 0.015647 0.021587 0.100921
5.86056 3.49688 4.29778 -0.068320 0.011339 -0.009750
2.53380 5.05670 7.37578 0.033467 0.088852 -0.085233
5.64209 6.56430 3.63933 0.185040 0.026971 -0.071578
3.41465 1.10633 6.49591 -0.004196 -0.009286 -0.031153
2.05474 2.38830 4.88386 0.017722 0.007273 0.002004
6.44475 2.69274 3.19227 0.013303 -0.009992 0.041312
6.82605 3.73723 5.40686 0.041536 -0.024099 0.008161
1.04488 5.04167 7.44620 -0.011441 0.019240 -0.010541
3.17215 5.39818 8.66655 -0.003377 -0.001333 0.047675
4.33548 7.21521 3.35764 -0.054121 0.084903 0.018100
6.61187 6.87877 2.54281 -0.089000 -0.004692 0.003222
6.22719 7.05709 4.91993 -0.062686 -0.003527 0.038195
2.63873 6.30788 5.46401 -0.160893 0.039510 -0.245678
-----------------------------------------------------------------------------------
total drift: -0.001610 0.001122 -0.012395
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4126831230 eV
energy without entropy= -90.4362038266 energy(sigma->0) = -90.42052336
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.221
2 1.234 2.975 0.005 4.214
3 1.235 2.976 0.005 4.216
4 1.245 2.948 0.011 4.203
5 0.669 0.955 0.310 1.934
6 0.670 0.959 0.311 1.940
7 0.675 0.961 0.300 1.936
8 0.687 0.979 0.204 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 161.070
User time (sec): 160.202
System time (sec): 0.868
Elapsed time (sec): 161.543
Maximum memory used (kb): 887256.
Average memory used (kb): N/A
Minor page faults: 168210
Major page faults: 0
Voluntary context switches: 4583