iterations/neb0_image06_iter104_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 01:19:43
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 0.470 0.224 0.492- 5 1.64 6 1.65
2 0.552 0.473 0.410- 6 1.63 8 1.63
3 0.324 0.353 0.679- 7 1.65 5 1.65
4 0.359 0.582 0.538- 7 1.65 8 1.69
5 0.331 0.223 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.597 0.321 0.448- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.295 0.515 0.674- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.495 0.621 0.446- 17 1.50 16 1.50 2 1.63 4 1.69
9 0.327 0.099 0.659- 5 1.49
10 0.215 0.229 0.484- 5 1.49
11 0.653 0.267 0.322- 6 1.48
12 0.694 0.325 0.560- 6 1.49
13 0.148 0.540 0.668- 7 1.49
14 0.358 0.575 0.794- 7 1.49
15 0.370 0.800 0.448-
16 0.499 0.679 0.307- 8 1.50
17 0.592 0.697 0.531- 8 1.50
18 0.329 0.752 0.495-
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)
0.469936130 0.224326830 0.491652240
0.552229850 0.472763230 0.409605310
0.324286890 0.352741750 0.678518960
0.358964080 0.582242950 0.537737220
0.330592170 0.222640430 0.577453830
0.596865360 0.320656510 0.447624310
0.294716570 0.514501160 0.673659720
0.495377000 0.621437750 0.445552410
0.327330570 0.098675410 0.659375480
0.214770220 0.229146750 0.484154150
0.653040330 0.266679470 0.321969610
0.694421710 0.324819060 0.560281770
0.147749020 0.540057240 0.668389070
0.358459020 0.574537190 0.794144290
0.370201720 0.799826570 0.448174100
0.499294980 0.678832640 0.307231610
0.592367570 0.696914360 0.530962430
0.329482910 0.751718650 0.494571500
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)
0.46993613 0.22432683 0.49165224
0.55222985 0.47276323 0.40960531
0.32428689 0.35274175 0.67851896
0.35896408 0.58224295 0.53773722
0.33059217 0.22264043 0.57745383
0.59686536 0.32065651 0.44762431
0.29471657 0.51450116 0.67365972
0.49537700 0.62143775 0.44555241
0.32733057 0.09867541 0.65937548
0.21477022 0.22914675 0.48415415
0.65304033 0.26667947 0.32196961
0.69442171 0.32481906 0.56028177
0.14774902 0.54005724 0.66838907
0.35845902 0.57453719 0.79414429
0.37020172 0.79982657 0.44817410
0.49929498 0.67883264 0.30723161
0.59236757 0.69691436 0.53096243
0.32948291 0.75171865 0.49457150
position of ions in cartesian coordinates (Angst):
4.69936130 2.24326830 4.91652240
5.52229850 4.72763230 4.09605310
3.24286890 3.52741750 6.78518960
3.58964080 5.82242950 5.37737220
3.30592170 2.22640430 5.77453830
5.96865360 3.20656510 4.47624310
2.94716570 5.14501160 6.73659720
4.95377000 6.21437750 4.45552410
3.27330570 0.98675410 6.59375480
2.14770220 2.29146750 4.84154150
6.53040330 2.66679470 3.21969610
6.94421710 3.24819060 5.60281770
1.47749020 5.40057240 6.68389070
3.58459020 5.74537190 7.94144290
3.70201720 7.99826570 4.48174100
4.99294980 6.78832640 3.07231610
5.92367570 6.96914360 5.30962430
3.29482910 7.51718650 4.94571500
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1350
Maximum index for augmentation-charges 4064 (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) : 0.3754120E+03 (-0.1430995E+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 = 1143.75802209
-Hartree energ DENC = -2934.02934082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58336366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00150398
eigenvalues EBANDS = -267.62640364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.41196326 eV
energy without entropy = 375.41045928 energy(sigma->0) = 375.41146194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3716775E+03 (-0.3596978E+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 = 1143.75802209
-Hartree energ DENC = -2934.02934082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58336366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00521545
eigenvalues EBANDS = -639.30756539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.73451298 eV
energy without entropy = 3.72929753 energy(sigma->0) = 3.73277450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9921010E+02 (-0.9888411E+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 = 1143.75802209
-Hartree energ DENC = -2934.02934082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58336366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01575235
eigenvalues EBANDS = -738.52820220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47558693 eV
energy without entropy = -95.49133928 energy(sigma->0) = -95.48083772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4756146E+01 (-0.4744726E+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 = 1143.75802209
-Hartree energ DENC = -2934.02934082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58336366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02047508
eigenvalues EBANDS = -743.28907113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23173313 eV
energy without entropy = -100.25220821 energy(sigma->0) = -100.23855816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9741863E-01 (-0.9737290E-01)
number of electron 50.0000075 magnetization
augmentation part 2.6991724 magnetization
Broyden mixing:
rms(total) = 0.22582E+01 rms(broyden)= 0.22573E+01
rms(prec ) = 0.27606E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -2934.02934082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58336366
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02007753
eigenvalues EBANDS = -743.38609221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32915176 eV
energy without entropy = -100.34922929 energy(sigma->0) = -100.33584427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8596331E+01 (-0.3076325E+01)
number of electron 50.0000065 magnetization
augmentation part 2.1335735 magnetization
Broyden mixing:
rms(total) = 0.11762E+01 rms(broyden)= 0.11758E+01
rms(prec ) = 0.13075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3036.43182627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.29570404
PAW double counting = 3143.30977175 -3081.69089367
entropy T*S EENTRO = 0.02553869
eigenvalues EBANDS = -637.63428897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73282115 eV
energy without entropy = -91.75835984 energy(sigma->0) = -91.74133405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8282217E+00 (-0.1714190E+00)
number of electron 50.0000064 magnetization
augmentation part 2.0437134 magnetization
Broyden mixing:
rms(total) = 0.48036E+00 rms(broyden)= 0.48029E+00
rms(prec ) = 0.58508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
1.1243 1.4221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3063.49193798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41882759
PAW double counting = 4832.56715009 -4771.07139012
entropy T*S EENTRO = 0.02551564
eigenvalues EBANDS = -611.74593797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90459947 eV
energy without entropy = -90.93011511 energy(sigma->0) = -90.91310468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3793340E+00 (-0.5272088E-01)
number of electron 50.0000064 magnetization
augmentation part 2.0637019 magnetization
Broyden mixing:
rms(total) = 0.16502E+00 rms(broyden)= 0.16501E+00
rms(prec ) = 0.22654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
2.1895 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3079.33643947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66776372
PAW double counting = 5578.03378045 -5516.54019010
entropy T*S EENTRO = 0.02206542
eigenvalues EBANDS = -596.76541877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52526547 eV
energy without entropy = -90.54733089 energy(sigma->0) = -90.53262061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8989741E-01 (-0.1302740E-01)
number of electron 50.0000064 magnetization
augmentation part 2.0658081 magnetization
Broyden mixing:
rms(total) = 0.42099E-01 rms(broyden)= 0.42078E-01
rms(prec ) = 0.86826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
2.4008 1.0948 1.0948 1.6181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3095.68963681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67012917
PAW double counting = 5878.80822266 -5817.36685504
entropy T*S EENTRO = 0.01956748
eigenvalues EBANDS = -581.26996880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43536806 eV
energy without entropy = -90.45493555 energy(sigma->0) = -90.44189056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9566469E-02 (-0.4337761E-02)
number of electron 50.0000064 magnetization
augmentation part 2.0562010 magnetization
Broyden mixing:
rms(total) = 0.30369E-01 rms(broyden)= 0.30357E-01
rms(prec ) = 0.54899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
2.4525 2.4525 0.9525 1.1572 1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3105.18263688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04154881
PAW double counting = 5891.78732946 -5830.35830515
entropy T*S EENTRO = 0.01854697
eigenvalues EBANDS = -572.12545808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42580159 eV
energy without entropy = -90.44434857 energy(sigma->0) = -90.43198392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4615003E-02 (-0.1349682E-02)
number of electron 50.0000064 magnetization
augmentation part 2.0636909 magnetization
Broyden mixing:
rms(total) = 0.17103E-01 rms(broyden)= 0.17093E-01
rms(prec ) = 0.32301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5647
2.6354 2.2281 0.9725 1.2425 1.1549 1.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3107.06252313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97148529
PAW double counting = 5806.85100576 -5745.37552044
entropy T*S EENTRO = 0.01863498
eigenvalues EBANDS = -570.22667234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43041660 eV
energy without entropy = -90.44905158 energy(sigma->0) = -90.43662826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1515541E-02 (-0.2306343E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0624248 magnetization
Broyden mixing:
rms(total) = 0.11569E-01 rms(broyden)= 0.11568E-01
rms(prec ) = 0.22843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6870
3.1405 2.6712 0.9586 1.3655 1.3655 1.1539 1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3109.35384123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05968626
PAW double counting = 5828.46344488 -5766.99122683
entropy T*S EENTRO = 0.01800684
eigenvalues EBANDS = -568.02117534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43193214 eV
energy without entropy = -90.44993898 energy(sigma->0) = -90.43793442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.4701131E-02 (-0.3699911E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0595890 magnetization
Broyden mixing:
rms(total) = 0.73120E-02 rms(broyden)= 0.73043E-02
rms(prec ) = 0.12439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6743
3.5429 2.5360 2.0445 0.9245 1.1178 1.1178 1.0555 1.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3111.53845353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08581550
PAW double counting = 5826.27266068 -5764.79476449
entropy T*S EENTRO = 0.01675521
eigenvalues EBANDS = -565.87181992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43663327 eV
energy without entropy = -90.45338848 energy(sigma->0) = -90.44221834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1627340E-02 (-0.6303279E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0603000 magnetization
Broyden mixing:
rms(total) = 0.54544E-02 rms(broyden)= 0.54540E-02
rms(prec ) = 0.90878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6925
4.0425 2.4591 2.4591 1.1633 1.1633 1.0577 1.0577 0.9565 0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3112.05784896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09647511
PAW double counting = 5829.87937805 -5768.39930112
entropy T*S EENTRO = 0.01682280
eigenvalues EBANDS = -565.36695977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43826061 eV
energy without entropy = -90.45508340 energy(sigma->0) = -90.44386821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2616124E-02 (-0.7122170E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0597679 magnetization
Broyden mixing:
rms(total) = 0.34772E-02 rms(broyden)= 0.34745E-02
rms(prec ) = 0.57004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8440
5.6030 2.6999 2.2381 1.6641 1.0846 1.0846 1.1096 1.1096 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3112.61543480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11003981
PAW double counting = 5835.00933924 -5773.53300370
entropy T*S EENTRO = 0.01700063
eigenvalues EBANDS = -564.82199119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44087673 eV
energy without entropy = -90.45787736 energy(sigma->0) = -90.44654361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1736181E-02 (-0.2446525E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0604905 magnetization
Broyden mixing:
rms(total) = 0.29802E-02 rms(broyden)= 0.29795E-02
rms(prec ) = 0.42729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8311
6.0268 2.7545 2.4673 1.7005 1.0507 1.0507 1.0828 1.0828 0.8910 1.0175
1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3112.56736780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09472939
PAW double counting = 5829.18475395 -5767.70760578
entropy T*S EENTRO = 0.01693753
eigenvalues EBANDS = -564.85723347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44261291 eV
energy without entropy = -90.45955044 energy(sigma->0) = -90.44825875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.6875985E-03 (-0.1094145E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0604687 magnetization
Broyden mixing:
rms(total) = 0.13180E-02 rms(broyden)= 0.13169E-02
rms(prec ) = 0.21792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8409
6.3251 2.7475 2.4297 1.7724 1.1295 1.1295 1.1884 1.1884 1.1580 1.1580
0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3112.61682256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09539083
PAW double counting = 5830.78759753 -5769.31061154
entropy T*S EENTRO = 0.01669553
eigenvalues EBANDS = -564.80872358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44330051 eV
energy without entropy = -90.45999604 energy(sigma->0) = -90.44886569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.6732032E-03 (-0.1352695E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0603746 magnetization
Broyden mixing:
rms(total) = 0.12814E-02 rms(broyden)= 0.12802E-02
rms(prec ) = 0.17487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9429
7.3483 3.6302 2.6140 2.0982 1.0978 1.0978 1.3496 1.1298 1.1298 0.9032
0.9032 0.9779 0.9779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3112.54597227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09106571
PAW double counting = 5830.56993985 -5769.09293900
entropy T*S EENTRO = 0.01656622
eigenvalues EBANDS = -564.87580751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44397371 eV
energy without entropy = -90.46053993 energy(sigma->0) = -90.44949579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1440991E-03 (-0.1530175E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0604629 magnetization
Broyden mixing:
rms(total) = 0.11196E-02 rms(broyden)= 0.11195E-02
rms(prec ) = 0.14273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8784
7.4288 3.7479 2.6264 2.1248 1.4700 0.9645 0.9645 1.0336 1.0336 1.1222
1.1222 0.9330 0.8633 0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3112.53603791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08969990
PAW double counting = 5830.51656724 -5769.03944827
entropy T*S EENTRO = 0.01655708
eigenvalues EBANDS = -564.88462914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44411781 eV
energy without entropy = -90.46067490 energy(sigma->0) = -90.44963684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6786627E-04 (-0.2055071E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0605909 magnetization
Broyden mixing:
rms(total) = 0.78037E-03 rms(broyden)= 0.77985E-03
rms(prec ) = 0.98955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
7.5843 4.0773 2.5549 2.5549 1.6540 1.1362 1.1362 0.9716 0.9716 1.1257
1.1257 1.0887 1.0887 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3112.51936320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08898126
PAW double counting = 5830.37840673 -5768.90117742
entropy T*S EENTRO = 0.01657016
eigenvalues EBANDS = -564.90077650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44418568 eV
energy without entropy = -90.46075584 energy(sigma->0) = -90.44970907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.7512591E-04 (-0.1073279E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0605117 magnetization
Broyden mixing:
rms(total) = 0.48610E-03 rms(broyden)= 0.48596E-03
rms(prec ) = 0.62294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9279
7.7241 4.3724 2.6907 2.5218 1.9790 1.1276 1.1276 1.1448 1.1448 1.2290
1.0498 1.0498 0.9369 0.9369 0.9059 0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3112.50442656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08856784
PAW double counting = 5830.36214813 -5768.88516992
entropy T*S EENTRO = 0.01659129
eigenvalues EBANDS = -564.91514487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44426080 eV
energy without entropy = -90.46085209 energy(sigma->0) = -90.44979123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1696842E-04 (-0.6460203E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0604957 magnetization
Broyden mixing:
rms(total) = 0.47822E-03 rms(broyden)= 0.47806E-03
rms(prec ) = 0.60239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9468
7.8764 4.6539 2.5549 2.5549 2.2934 1.5899 1.1222 1.1222 1.0168 1.0168
1.1680 1.1680 1.1339 1.1339 0.9101 0.9101 0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3112.51289340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08920617
PAW double counting = 5830.62898089 -5769.15202207
entropy T*S EENTRO = 0.01660516
eigenvalues EBANDS = -564.90732782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44427777 eV
energy without entropy = -90.46088294 energy(sigma->0) = -90.44981283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 386
total energy-change (2. order) :-0.8217627E-05 (-0.2616454E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0604957 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.75802209
-Hartree energ DENC = -3112.51613242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08944017
PAW double counting = 5830.59950036 -5769.12252174
entropy T*S EENTRO = 0.01657012
eigenvalues EBANDS = -564.90431577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44428599 eV
energy without entropy = -90.46085612 energy(sigma->0) = -90.44980937
--------------------------------------------------------------------------------------------------------
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 -79.6458 2 -79.5101 3 -79.6695 4 -79.6469 5 -93.0854
6 -93.0148 7 -93.1600 8 -93.3344 9 -39.6714 10 -39.6058
11 -39.5597 12 -39.6121 13 -39.6793 14 -39.6835 15 -40.6316
16 -39.7823 17 -39.6776 18 -41.1045
E-fermi : -5.6580 XC(G=0): -2.5620 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2734 2.00000
2 -23.7673 2.00000
3 -23.6755 2.00000
4 -23.1371 2.00000
5 -14.3122 2.00000
6 -13.1143 2.00000
7 -12.9874 2.00000
8 -11.2600 2.00000
9 -10.7478 2.00000
10 -9.9195 2.00000
11 -9.5818 2.00000
12 -9.2358 2.00000
13 -9.1400 2.00000
14 -8.8241 2.00000
15 -8.5123 2.00000
16 -8.4127 2.00000
17 -8.0679 2.00000
18 -7.5170 2.00000
19 -7.4447 2.00000
20 -7.0751 2.00000
21 -6.9589 2.00000
22 -6.4114 2.00000
23 -6.1831 2.00130
24 -6.0550 2.01678
25 -5.8208 1.98708
26 0.0327 0.00000
27 0.2503 0.00000
28 0.4554 0.00000
29 0.6419 0.00000
30 0.8536 0.00000
31 1.3241 0.00000
32 1.4150 0.00000
33 1.4574 0.00000
34 1.5977 0.00000
35 1.7087 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2737 2.00000
2 -23.7678 2.00000
3 -23.6760 2.00000
4 -23.1377 2.00000
5 -14.3124 2.00000
6 -13.1147 2.00000
7 -12.9877 2.00000
8 -11.2606 2.00000
9 -10.7480 2.00000
10 -9.9187 2.00000
11 -9.5831 2.00000
12 -9.2364 2.00000
13 -9.1414 2.00000
14 -8.8235 2.00000
15 -8.5134 2.00000
16 -8.4126 2.00000
17 -8.0683 2.00000
18 -7.5179 2.00000
19 -7.4458 2.00000
20 -7.0759 2.00000
21 -6.9600 2.00000
22 -6.4123 2.00000
23 -6.1837 2.00128
24 -6.0545 2.01692
25 -5.8246 1.99598
26 0.1997 0.00000
27 0.2627 0.00000
28 0.4304 0.00000
29 0.6844 0.00000
30 0.8202 0.00000
31 1.0041 0.00000
32 1.3700 0.00000
33 1.4057 0.00000
34 1.5886 0.00000
35 1.7453 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2738 2.00000
2 -23.7678 2.00000
3 -23.6759 2.00000
4 -23.1376 2.00000
5 -14.3108 2.00000
6 -13.1198 2.00000
7 -12.9875 2.00000
8 -11.2501 2.00000
9 -10.7432 2.00000
10 -9.9369 2.00000
11 -9.5870 2.00000
12 -9.2482 2.00000
13 -9.1397 2.00000
14 -8.8249 2.00000
15 -8.5074 2.00000
16 -8.3822 2.00000
17 -8.0810 2.00000
18 -7.5114 2.00000
19 -7.4368 2.00000
20 -7.0799 2.00000
21 -6.9575 2.00000
22 -6.4189 2.00000
23 -6.1978 2.00091
24 -6.0652 2.01421
25 -5.8137 1.96856
26 0.1368 0.00000
27 0.3246 0.00000
28 0.4987 0.00000
29 0.5904 0.00000
30 0.9514 0.00000
31 1.2292 0.00000
32 1.3038 0.00000
33 1.4214 0.00000
34 1.6338 0.00000
35 1.6948 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2739 2.00000
2 -23.7678 2.00000
3 -23.6759 2.00000
4 -23.1377 2.00000
5 -14.3124 2.00000
6 -13.1147 2.00000
7 -12.9876 2.00000
8 -11.2605 2.00000
9 -10.7482 2.00000
10 -9.9199 2.00000
11 -9.5823 2.00000
12 -9.2363 2.00000
13 -9.1413 2.00000
14 -8.8242 2.00000
15 -8.5116 2.00000
16 -8.4131 2.00000
17 -8.0690 2.00000
18 -7.5178 2.00000
19 -7.4457 2.00000
20 -7.0765 2.00000
21 -6.9578 2.00000
22 -6.4123 2.00000
23 -6.1855 2.00123
24 -6.0556 2.01662
25 -5.8224 1.99098
26 0.1794 0.00000
27 0.2399 0.00000
28 0.5153 0.00000
29 0.6227 0.00000
30 0.8235 0.00000
31 0.8678 0.00000
32 1.3613 0.00000
33 1.5421 0.00000
34 1.6866 0.00000
35 1.7340 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2737 2.00000
2 -23.7679 2.00000
3 -23.6759 2.00000
4 -23.1376 2.00000
5 -14.3108 2.00000
6 -13.1199 2.00000
7 -12.9875 2.00000
8 -11.2500 2.00000
9 -10.7428 2.00000
10 -9.9357 2.00000
11 -9.5879 2.00000
12 -9.2484 2.00000
13 -9.1406 2.00000
14 -8.8240 2.00000
15 -8.5079 2.00000
16 -8.3816 2.00000
17 -8.0811 2.00000
18 -7.5112 2.00000
19 -7.4373 2.00000
20 -7.0800 2.00000
21 -6.9580 2.00000
22 -6.4183 2.00000
23 -6.1978 2.00091
24 -6.0637 2.01457
25 -5.8167 1.97675
26 0.2909 0.00000
27 0.3623 0.00000
28 0.5752 0.00000
29 0.6079 0.00000
30 0.8825 0.00000
31 0.9419 0.00000
32 1.3436 0.00000
33 1.4165 0.00000
34 1.4781 0.00000
35 1.6378 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2738 2.00000
2 -23.7679 2.00000
3 -23.6759 2.00000
4 -23.1376 2.00000
5 -14.3108 2.00000
6 -13.1199 2.00000
7 -12.9874 2.00000
8 -11.2500 2.00000
9 -10.7431 2.00000
10 -9.9369 2.00000
11 -9.5871 2.00000
12 -9.2484 2.00000
13 -9.1407 2.00000
14 -8.8247 2.00000
15 -8.5061 2.00000
16 -8.3822 2.00000
17 -8.0816 2.00000
18 -7.5113 2.00000
19 -7.4367 2.00000
20 -7.0801 2.00000
21 -6.9557 2.00000
22 -6.4188 2.00000
23 -6.1990 2.00088
24 -6.0650 2.01426
25 -5.8145 1.97100
26 0.2418 0.00000
27 0.3906 0.00000
28 0.4426 0.00000
29 0.6312 0.00000
30 0.9482 0.00000
31 1.0198 0.00000
32 1.2661 0.00000
33 1.4354 0.00000
34 1.5921 0.00000
35 1.6446 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2737 2.00000
2 -23.7677 2.00000
3 -23.6760 2.00000
4 -23.1377 2.00000
5 -14.3124 2.00000
6 -13.1147 2.00000
7 -12.9877 2.00000
8 -11.2606 2.00000
9 -10.7479 2.00000
10 -9.9187 2.00000
11 -9.5831 2.00000
12 -9.2365 2.00000
13 -9.1423 2.00000
14 -8.8234 2.00000
15 -8.5120 2.00000
16 -8.4125 2.00000
17 -8.0689 2.00000
18 -7.5179 2.00000
19 -7.4460 2.00000
20 -7.0765 2.00000
21 -6.9583 2.00000
22 -6.4121 2.00000
23 -6.1852 2.00124
24 -6.0542 2.01700
25 -5.8255 1.99809
26 0.2161 0.00000
27 0.2888 0.00000
28 0.5587 0.00000
29 0.7108 0.00000
30 0.8255 0.00000
31 0.9590 0.00000
32 1.2280 0.00000
33 1.4002 0.00000
34 1.5201 0.00000
35 1.6394 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2733 2.00000
2 -23.7675 2.00000
3 -23.6756 2.00000
4 -23.1372 2.00000
5 -14.3107 2.00000
6 -13.1197 2.00000
7 -12.9873 2.00000
8 -11.2495 2.00000
9 -10.7423 2.00000
10 -9.9354 2.00000
11 -9.5876 2.00000
12 -9.2482 2.00000
13 -9.1412 2.00000
14 -8.8234 2.00000
15 -8.5062 2.00000
16 -8.3812 2.00000
17 -8.0813 2.00000
18 -7.5107 2.00000
19 -7.4365 2.00000
20 -7.0797 2.00000
21 -6.9560 2.00000
22 -6.4178 2.00000
23 -6.1987 2.00089
24 -6.0629 2.01476
25 -5.8171 1.97784
26 0.3039 0.00000
27 0.4222 0.00000
28 0.5588 0.00000
29 0.6296 0.00000
30 0.9712 0.00000
31 1.0440 0.00000
32 1.2399 0.00000
33 1.3106 0.00000
34 1.5603 0.00000
35 1.6101 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
13.672 -16.752 -0.044 -0.021 0.009 0.055 0.026 -0.011
-16.752 20.555 0.056 0.027 -0.011 -0.070 -0.034 0.014
-0.044 0.056 -10.246 0.014 -0.041 12.656 -0.018 0.055
-0.021 0.027 0.014 -10.242 0.060 -0.018 12.650 -0.080
0.009 -0.011 -0.041 0.060 -10.333 0.055 -0.080 12.772
0.055 -0.070 12.656 -0.018 0.055 -15.552 0.025 -0.074
0.026 -0.034 -0.018 12.650 -0.080 0.025 -15.544 0.108
-0.011 0.014 0.055 -0.080 12.772 -0.074 0.108 -15.708
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.152 0.074 -0.032 0.062 0.030 -0.013
0.571 0.140 0.143 0.068 -0.027 0.028 0.014 -0.005
0.152 0.143 2.271 -0.030 0.078 0.287 -0.020 0.056
0.074 0.068 -0.030 2.288 -0.118 -0.020 0.284 -0.082
-0.032 -0.027 0.078 -0.118 2.453 0.056 -0.082 0.407
0.062 0.028 0.287 -0.020 0.056 0.041 -0.006 0.016
0.030 0.014 -0.020 0.284 -0.082 -0.006 0.041 -0.023
-0.013 -0.005 0.056 -0.082 0.407 0.016 -0.023 0.076
------------------------ 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 78.56738 1299.83625 -234.64769 -66.58724 -108.57513 -732.54615
Hartree 804.44230 1721.33987 586.73877 -55.20458 -68.98036 -482.07118
E(xc) -204.67545 -203.89846 -205.00101 -0.10426 -0.19269 -0.65414
Local -1462.32997 -3578.01591 -941.70262 122.28507 172.73839 1192.24521
n-local 13.20716 14.45424 15.99513 1.19411 0.11403 0.26106
augment 7.84047 6.85216 7.82502 -0.20183 0.15311 0.70672
Kinetic 752.07913 732.69563 759.18275 -4.04163 5.18532 22.97095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3359165 0.7968487 -4.0765972 -2.6603564 0.4426664 0.9124829
in kB -5.3447298 1.2766929 -6.5314316 -4.2623627 0.7092301 1.4619595
external PRESSURE = -3.5331562 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
-----------------------------------------------------------------------------------------------
-.456E+02 0.195E+03 0.665E+02 0.492E+02 -.213E+03 -.751E+02 -.329E+01 0.180E+02 0.846E+01 -.541E-03 -.220E-03 0.509E-03
-.129E+03 -.378E+02 0.154E+03 0.131E+03 0.388E+02 -.170E+03 -.198E+01 -.151E+01 0.160E+02 -.504E-03 0.264E-03 0.857E-03
0.715E+02 0.678E+02 -.200E+03 -.667E+02 -.742E+02 0.220E+03 -.478E+01 0.632E+01 -.202E+02 -.425E-03 0.261E-03 0.992E-03
0.107E+03 -.126E+03 0.168E+02 -.118E+03 0.131E+03 -.258E+02 0.114E+02 -.489E+01 0.892E+01 -.897E-03 0.930E-03 0.694E-03
0.117E+03 0.146E+03 -.114E+02 -.120E+03 -.147E+03 0.109E+02 0.231E+01 0.193E+01 0.628E+00 -.591E-03 0.488E-03 0.917E-03
-.170E+03 0.762E+02 0.375E+02 0.173E+03 -.763E+02 -.384E+02 -.360E+01 -.705E-01 0.780E+00 0.257E-03 -.112E-02 0.512E-03
0.106E+03 -.858E+02 -.139E+03 -.108E+03 0.873E+02 0.141E+03 0.157E+01 -.151E+01 -.254E+01 -.845E-04 -.255E-03 0.110E-03
-.630E+02 -.166E+03 0.638E+02 0.698E+02 0.165E+03 -.653E+02 -.667E+01 -.250E+00 0.198E+01 -.128E-02 0.147E-02 0.843E-03
0.109E+02 0.424E+02 -.271E+02 -.110E+02 -.450E+02 0.289E+02 0.695E-01 0.267E+01 -.176E+01 -.946E-04 -.398E-04 0.614E-04
0.459E+02 0.153E+02 0.276E+02 -.484E+02 -.152E+02 -.296E+02 0.246E+01 -.135E+00 0.198E+01 -.252E-04 0.194E-04 0.999E-04
-.309E+02 0.227E+02 0.417E+02 0.322E+02 -.241E+02 -.445E+02 -.121E+01 0.113E+01 0.279E+01 0.156E-04 -.725E-04 -.294E-04
-.461E+02 0.743E+01 -.288E+02 0.482E+02 -.738E+01 0.312E+02 -.206E+01 -.934E-01 -.237E+01 0.489E-04 0.321E-05 0.126E-03
0.514E+02 -.147E+02 -.120E+02 -.545E+02 0.152E+02 0.119E+02 0.311E+01 -.540E+00 0.115E+00 0.659E-04 0.272E-04 0.750E-04
-.794E+01 -.244E+02 -.488E+02 0.927E+01 0.257E+02 0.513E+02 -.136E+01 -.127E+01 -.257E+01 -.106E-03 0.233E-04 -.155E-04
0.146E+01 -.404E+02 0.215E+02 0.224E+00 0.438E+02 -.240E+02 -.218E+01 -.304E+01 0.272E+01 -.122E-03 -.912E-04 0.152E-03
-.654E+01 -.288E+02 0.465E+02 0.612E+01 0.301E+02 -.491E+02 -.258E+00 -.111E+01 0.292E+01 -.126E-03 0.141E-03 -.183E-04
-.382E+02 -.341E+02 -.189E+02 0.401E+02 0.357E+02 0.207E+02 -.206E+01 -.156E+01 -.175E+01 -.135E-03 0.600E-04 0.953E-04
0.305E+02 -.316E+02 -.308E+01 -.329E+02 0.300E+02 0.534E+01 0.269E+01 0.279E+01 -.285E+01 -.287E-04 -.796E-04 0.108E-03
-----------------------------------------------------------------------------------------------
0.585E+01 -.169E+02 -.132E+02 0.213E-13 -.711E-14 0.249E-13 -.586E+01 0.169E+02 0.132E+02 -.457E-02 0.181E-02 0.609E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69936 2.24327 4.91652 0.270766 0.159741 -0.160180
5.52230 4.72763 4.09605 0.401036 -0.476839 -0.001537
3.24287 3.52742 6.78519 -0.039127 -0.018560 0.070095
3.58964 5.82243 5.37737 0.262931 -0.383212 -0.155369
3.30592 2.22640 5.77454 -0.151477 0.004514 0.090903
5.96865 3.20657 4.47624 -0.047022 -0.142849 -0.085442
2.94717 5.14501 6.73660 0.080467 0.048898 -0.146685
4.95377 6.21438 4.45552 0.084581 -0.538781 0.483058
3.27331 0.98675 6.59375 0.018769 0.037465 0.021323
2.14770 2.29147 4.84154 -0.002659 -0.030575 -0.057039
6.53040 2.66679 3.21970 0.114719 -0.233498 0.006544
6.94422 3.24819 5.60282 0.019239 -0.044074 -0.007838
1.47749 5.40057 6.68389 0.091527 -0.036449 0.019198
3.58459 5.74537 7.94144 -0.036232 -0.021018 -0.019928
3.70202 7.99827 4.48174 -0.497706 0.409327 0.215921
4.99295 6.78833 3.07232 -0.673903 0.169566 0.297719
5.92368 6.96914 5.30962 -0.202787 -0.014422 0.017638
3.29483 7.51719 4.94571 0.306877 1.110764 -0.588379
-----------------------------------------------------------------------------------
total drift: -0.013057 -0.007055 0.003168
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4442859909 eV
energy without entropy= -90.4608561151 energy(sigma->0) = -90.44980937
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.213
2 1.236 2.990 0.005 4.230
3 1.238 2.968 0.005 4.212
4 1.236 2.968 0.005 4.209
5 0.673 0.960 0.307 1.940
6 0.672 0.959 0.309 1.941
7 0.672 0.952 0.304 1.927
8 0.669 0.927 0.295 1.891
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.150 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.70 1.24 26.09
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 161.797
User time (sec): 160.549
System time (sec): 1.248
Elapsed time (sec): 162.082
Maximum memory used (kb): 899400.
Average memory used (kb): N/A
Minor page faults: 154786
Major page faults: 0
Voluntary context switches: 4143