./iterations/neb0_image01_iter192_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 05:26:59
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 0.464 0.255 0.477- 5 1.64 6 1.64
2 0.557 0.477 0.352- 6 1.64 8 1.65
3 0.325 0.376 0.674- 5 1.64 7 1.65
4 0.268 0.640 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.538 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.327 0.124 0.644- 5 1.49
10 0.211 0.259 0.475- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.367 0.544- 6 1.49
13 0.110 0.494 0.751- 7 1.48
14 0.326 0.541 0.861- 7 1.49
15 0.401 0.678 0.317- 8 1.49
16 0.640 0.707 0.276- 8 1.49
17 0.556 0.685 0.504- 8 1.50
18 0.356 0.678 0.610- 4 0.97
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)
0.464373710 0.255089520 0.477250390
0.556570550 0.476818030 0.352276310
0.324590130 0.375800180 0.673758490
0.268407810 0.639755050 0.627633640
0.327355020 0.251244780 0.567144060
0.597688370 0.336417580 0.426830230
0.255828290 0.513181660 0.732992820
0.538012840 0.640024910 0.361985920
0.327348560 0.124162930 0.644051390
0.210547530 0.259405000 0.475213530
0.666439620 0.250206510 0.327702270
0.684057900 0.367211170 0.544279470
0.109680680 0.494200570 0.750894930
0.325709320 0.541095470 0.861417010
0.401251430 0.678032920 0.317174610
0.639772380 0.707297930 0.276444520
0.556276340 0.685061480 0.504126790
0.356175460 0.677512130 0.609881510
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)
0.46437371 0.25508952 0.47725039
0.55657055 0.47681803 0.35227631
0.32459013 0.37580018 0.67375849
0.26840781 0.63975505 0.62763364
0.32735502 0.25124478 0.56714406
0.59768837 0.33641758 0.42683023
0.25582829 0.51318166 0.73299282
0.53801284 0.64002491 0.36198592
0.32734856 0.12416293 0.64405139
0.21054753 0.25940500 0.47521353
0.66643962 0.25020651 0.32770227
0.68405790 0.36721117 0.54427947
0.10968068 0.49420057 0.75089493
0.32570932 0.54109547 0.86141701
0.40125143 0.67803292 0.31717461
0.63977238 0.70729793 0.27644452
0.55627634 0.68506148 0.50412679
0.35617546 0.67751213 0.60988151
position of ions in cartesian coordinates (Angst):
4.64373710 2.55089520 4.77250390
5.56570550 4.76818030 3.52276310
3.24590130 3.75800180 6.73758490
2.68407810 6.39755050 6.27633640
3.27355020 2.51244780 5.67144060
5.97688370 3.36417580 4.26830230
2.55828290 5.13181660 7.32992820
5.38012840 6.40024910 3.61985920
3.27348560 1.24162930 6.44051390
2.10547530 2.59405000 4.75213530
6.66439620 2.50206510 3.27702270
6.84057900 3.67211170 5.44279470
1.09680680 4.94200570 7.50894930
3.25709320 5.41095470 8.61417010
4.01251430 6.78032920 3.17174610
6.39772380 7.07297930 2.76444520
5.56276340 6.85061480 5.04126790
3.56175460 6.77512130 6.09881510
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
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 : 624
total energy-change (2. order) : 0.3657080E+03 (-0.1429918E+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 = 839.30675916
-Hartree energ DENC = -2633.73817833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85485681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00072945
eigenvalues EBANDS = -272.44100167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.70798341 eV
energy without entropy = 365.70725396 energy(sigma->0) = 365.70774026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3624965E+03 (-0.3495342E+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 = 839.30675916
-Hartree energ DENC = -2633.73817833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85485681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00245582
eigenvalues EBANDS = -634.93923267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.21147879 eV
energy without entropy = 3.20902297 energy(sigma->0) = 3.21066018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9880702E+02 (-0.9845934E+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 = 839.30675916
-Hartree energ DENC = -2633.73817833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85485681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02269458
eigenvalues EBANDS = -733.76649440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59554419 eV
energy without entropy = -95.61823877 energy(sigma->0) = -95.60310905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4633703E+01 (-0.4622669E+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 = 839.30675916
-Hartree energ DENC = -2633.73817833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85485681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03076918
eigenvalues EBANDS = -738.40827182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22924701 eV
energy without entropy = -100.26001619 energy(sigma->0) = -100.23950340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9317571E-01 (-0.9312473E-01)
number of electron 49.9999906 magnetization
augmentation part 2.6722943 magnetization
Broyden mixing:
rms(total) = 0.22229E+01 rms(broyden)= 0.22219E+01
rms(prec ) = 0.27327E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2633.73817833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85485681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03032359
eigenvalues EBANDS = -738.50100195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32242272 eV
energy without entropy = -100.35274632 energy(sigma->0) = -100.33253059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8632182E+01 (-0.3097270E+01)
number of electron 49.9999919 magnetization
augmentation part 2.1089400 magnetization
Broyden mixing:
rms(total) = 0.11669E+01 rms(broyden)= 0.11665E+01
rms(prec ) = 0.12992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2736.65633649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62775745
PAW double counting = 3106.95280341 -3045.36677339
entropy T*S EENTRO = 0.02391632
eigenvalues EBANDS = -632.21351792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69024027 eV
energy without entropy = -91.71415659 energy(sigma->0) = -91.69821237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8057063E+00 (-0.1827821E+00)
number of electron 49.9999921 magnetization
augmentation part 2.0223132 magnetization
Broyden mixing:
rms(total) = 0.48398E+00 rms(broyden)= 0.48391E+00
rms(prec ) = 0.58896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
1.1406 1.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2762.75665338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71918133
PAW double counting = 4732.00601632 -4670.53069447
entropy T*S EENTRO = 0.02176362
eigenvalues EBANDS = -607.28605779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88453400 eV
energy without entropy = -90.90629762 energy(sigma->0) = -90.89178854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3755813E+00 (-0.5537648E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0453268 magnetization
Broyden mixing:
rms(total) = 0.16690E+00 rms(broyden)= 0.16688E+00
rms(prec ) = 0.22597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2023 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2777.62479432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96006035
PAW double counting = 5451.15372678 -5389.68021868
entropy T*S EENTRO = 0.01949638
eigenvalues EBANDS = -593.27913360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50895274 eV
energy without entropy = -90.52844911 energy(sigma->0) = -90.51545153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8211573E-01 (-0.1324827E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0486819 magnetization
Broyden mixing:
rms(total) = 0.42284E-01 rms(broyden)= 0.42262E-01
rms(prec ) = 0.83246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.3901 1.1094 1.1094 1.5243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2793.38227685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98281764
PAW double counting = 5757.12303448 -5695.70520446
entropy T*S EENTRO = 0.01841813
eigenvalues EBANDS = -578.40553630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42683701 eV
energy without entropy = -90.44525514 energy(sigma->0) = -90.43297638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4560481E-02 (-0.4695704E-02)
number of electron 49.9999921 magnetization
augmentation part 2.0376004 magnetization
Broyden mixing:
rms(total) = 0.32167E-01 rms(broyden)= 0.32153E-01
rms(prec ) = 0.53668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5522
2.2865 2.2865 0.9263 1.1309 1.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2802.07230445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35540748
PAW double counting = 5794.98321716 -5733.58062881
entropy T*S EENTRO = 0.01772553
eigenvalues EBANDS = -570.06760380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42227652 eV
energy without entropy = -90.44000206 energy(sigma->0) = -90.42818504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4132001E-02 (-0.7897766E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0411912 magnetization
Broyden mixing:
rms(total) = 0.11985E-01 rms(broyden)= 0.11983E-01
rms(prec ) = 0.30386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.6600 1.9581 1.0025 1.2437 1.2218 1.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2802.69381442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28340322
PAW double counting = 5736.88422829 -5675.44594659
entropy T*S EENTRO = 0.01742279
eigenvalues EBANDS = -569.41361216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42640853 eV
energy without entropy = -90.44383131 energy(sigma->0) = -90.43221612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3349769E-02 (-0.6411350E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0448597 magnetization
Broyden mixing:
rms(total) = 0.13141E-01 rms(broyden)= 0.13132E-01
rms(prec ) = 0.22975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.6027 2.6027 0.9513 1.1245 1.1245 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2805.18090889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36363181
PAW double counting = 5740.32734833 -5678.87930783
entropy T*S EENTRO = 0.01702692
eigenvalues EBANDS = -567.01945899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42975829 eV
energy without entropy = -90.44678522 energy(sigma->0) = -90.43543394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2425378E-02 (-0.1621225E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0428331 magnetization
Broyden mixing:
rms(total) = 0.74603E-02 rms(broyden)= 0.74585E-02
rms(prec ) = 0.14470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6314
3.2346 2.5664 1.9388 0.9293 1.0877 1.0877 1.1034 1.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2806.13609137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36133880
PAW double counting = 5725.71780785 -5664.26870864
entropy T*S EENTRO = 0.01693979
eigenvalues EBANDS = -566.06538046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43218367 eV
energy without entropy = -90.44912346 energy(sigma->0) = -90.43783027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3198081E-02 (-0.1466844E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0414652 magnetization
Broyden mixing:
rms(total) = 0.68786E-02 rms(broyden)= 0.68755E-02
rms(prec ) = 0.10089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
4.3533 2.4201 2.4201 1.1515 1.1515 1.0537 0.8808 0.9541 0.9541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2807.55823099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39548556
PAW double counting = 5734.13294507 -5672.68372543
entropy T*S EENTRO = 0.01674394
eigenvalues EBANDS = -564.68051026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43538175 eV
energy without entropy = -90.45212569 energy(sigma->0) = -90.44096307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1571358E-02 (-0.2922979E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0406475 magnetization
Broyden mixing:
rms(total) = 0.54651E-02 rms(broyden)= 0.54643E-02
rms(prec ) = 0.77550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7189
4.8454 2.5005 2.5005 1.0646 1.0646 1.1423 1.1136 1.1136 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2808.04974588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40916258
PAW double counting = 5737.18943387 -5675.74224909
entropy T*S EENTRO = 0.01664347
eigenvalues EBANDS = -564.20210842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43695311 eV
energy without entropy = -90.45359658 energy(sigma->0) = -90.44250093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1393579E-02 (-0.1116656E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0429150 magnetization
Broyden mixing:
rms(total) = 0.39508E-02 rms(broyden)= 0.39447E-02
rms(prec ) = 0.54953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8373
5.8994 2.8446 2.5901 1.7791 1.0246 1.0246 1.1117 1.1117 0.9800 0.9800
0.8651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2807.94915399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39338695
PAW double counting = 5730.91114172 -5669.45954232
entropy T*S EENTRO = 0.01664106
eigenvalues EBANDS = -564.29273048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43834669 eV
energy without entropy = -90.45498776 energy(sigma->0) = -90.44389371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8011421E-03 (-0.1455560E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0428421 magnetization
Broyden mixing:
rms(total) = 0.33994E-02 rms(broyden)= 0.33992E-02
rms(prec ) = 0.42395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8604
6.4183 3.0481 2.3193 2.3193 1.0233 1.0233 1.1306 1.1306 1.0188 1.0188
0.9916 0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2808.00844052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39182078
PAW double counting = 5731.82191287 -5670.37123593
entropy T*S EENTRO = 0.01665545
eigenvalues EBANDS = -564.23177085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43914783 eV
energy without entropy = -90.45580329 energy(sigma->0) = -90.44469965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3123808E-03 (-0.8087922E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0427741 magnetization
Broyden mixing:
rms(total) = 0.19263E-02 rms(broyden)= 0.19258E-02
rms(prec ) = 0.24549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9454
6.9859 3.5450 2.4850 2.3295 1.7624 1.0627 1.0627 1.1346 1.1346 1.0098
1.0098 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2807.95599861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38723687
PAW double counting = 5732.28393479 -5670.83245830
entropy T*S EENTRO = 0.01663226
eigenvalues EBANDS = -564.28071758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43946021 eV
energy without entropy = -90.45609247 energy(sigma->0) = -90.44500430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1876702E-03 (-0.1006361E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0419560 magnetization
Broyden mixing:
rms(total) = 0.95021E-03 rms(broyden)= 0.94811E-03
rms(prec ) = 0.11871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9233
7.2098 4.0266 2.6391 2.1229 1.8174 1.0476 1.0476 1.1065 1.1065 1.1037
1.1037 0.9759 0.8494 0.7694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2808.02917045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39248825
PAW double counting = 5736.53676658 -5675.08654733
entropy T*S EENTRO = 0.01661646
eigenvalues EBANDS = -564.21171175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43964788 eV
energy without entropy = -90.45626435 energy(sigma->0) = -90.44518670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2838014E-04 (-0.1020980E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0419733 magnetization
Broyden mixing:
rms(total) = 0.10058E-02 rms(broyden)= 0.10057E-02
rms(prec ) = 0.12162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9034
7.3567 4.0103 2.6306 2.0790 2.0790 1.0900 1.0900 1.1616 1.1616 1.1906
1.1906 0.9861 0.8728 0.8258 0.8258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2808.02018226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39200261
PAW double counting = 5736.01344123 -5674.56319289
entropy T*S EENTRO = 0.01662801
eigenvalues EBANDS = -564.22028332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43967626 eV
energy without entropy = -90.45630427 energy(sigma->0) = -90.44521893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3708850E-04 (-0.7439813E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0420302 magnetization
Broyden mixing:
rms(total) = 0.75306E-03 rms(broyden)= 0.75298E-03
rms(prec ) = 0.95075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9175
7.5269 4.2656 2.6784 2.6784 2.0802 1.0840 1.0840 1.1075 1.1075 1.2487
1.1654 1.1654 0.8922 0.8922 0.9095 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2808.01400434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39195665
PAW double counting = 5734.80058033 -5673.35040845
entropy T*S EENTRO = 0.01663994
eigenvalues EBANDS = -564.22638785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43971335 eV
energy without entropy = -90.45635330 energy(sigma->0) = -90.44526000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1296384E-04 (-0.5387813E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0420855 magnetization
Broyden mixing:
rms(total) = 0.31368E-03 rms(broyden)= 0.31351E-03
rms(prec ) = 0.39435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9255
7.6568 4.6505 2.8246 2.6982 2.0566 1.6379 1.1985 1.1985 1.0850 1.0850
1.1295 1.1295 0.9417 0.9417 0.8822 0.8822 0.7356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2807.99876154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39113083
PAW double counting = 5734.16784397 -5672.71745920
entropy T*S EENTRO = 0.01663157
eigenvalues EBANDS = -564.24102230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43972632 eV
energy without entropy = -90.45635789 energy(sigma->0) = -90.44527017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3480649E-05 (-0.7122314E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0420855 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.30675916
-Hartree energ DENC = -2807.99096412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39062122
PAW double counting = 5734.05805539 -5672.60748199
entropy T*S EENTRO = 0.01662343
eigenvalues EBANDS = -564.24849409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43972980 eV
energy without entropy = -90.45635323 energy(sigma->0) = -90.44527094
--------------------------------------------------------------------------------------------------------
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 -79.6925 2 -79.7600 3 -79.6618 4 -79.6017 5 -93.1011
6 -93.1381 7 -92.9567 8 -92.9157 9 -39.6313 10 -39.6399
11 -39.6806 12 -39.6637 13 -39.6129 14 -39.5674 15 -39.8240
16 -39.8449 17 -39.9656 18 -43.8818
E-fermi : -5.8101 XC(G=0): -2.6579 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2046 2.00000
2 -24.0190 2.00000
3 -23.6897 2.00000
4 -23.3514 2.00000
5 -14.1255 2.00000
6 -13.4194 2.00000
7 -12.6540 2.00000
8 -11.6188 2.00000
9 -10.6192 2.00000
10 -9.7273 2.00000
11 -9.4717 2.00000
12 -9.2584 2.00000
13 -9.0518 2.00000
14 -8.6102 2.00000
15 -8.4609 2.00000
16 -8.2250 2.00000
17 -7.9430 2.00000
18 -7.7691 2.00000
19 -7.1466 2.00000
20 -6.9011 2.00000
21 -6.7565 2.00000
22 -6.5742 2.00000
23 -6.3285 2.00152
24 -6.2153 2.01468
25 -5.9716 1.98392
26 -0.0260 0.00000
27 0.0386 0.00000
28 0.5308 0.00000
29 0.6551 0.00000
30 0.7181 0.00000
31 1.0871 0.00000
32 1.3638 0.00000
33 1.4922 0.00000
34 1.6363 0.00000
35 1.6470 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2051 2.00000
2 -24.0196 2.00000
3 -23.6902 2.00000
4 -23.3518 2.00000
5 -14.1257 2.00000
6 -13.4197 2.00000
7 -12.6546 2.00000
8 -11.6192 2.00000
9 -10.6188 2.00000
10 -9.7270 2.00000
11 -9.4743 2.00000
12 -9.2588 2.00000
13 -9.0516 2.00000
14 -8.6106 2.00000
15 -8.4609 2.00000
16 -8.2247 2.00000
17 -7.9441 2.00000
18 -7.7698 2.00000
19 -7.1488 2.00000
20 -6.9030 2.00000
21 -6.7572 2.00000
22 -6.5752 2.00000
23 -6.3309 2.00143
24 -6.2098 2.01607
25 -5.9769 1.99652
26 0.0017 0.00000
27 0.1381 0.00000
28 0.5810 0.00000
29 0.6676 0.00000
30 0.7710 0.00000
31 0.9218 0.00000
32 1.2387 0.00000
33 1.4246 0.00000
34 1.6133 0.00000
35 1.6928 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2051 2.00000
2 -24.0196 2.00000
3 -23.6901 2.00000
4 -23.3518 2.00000
5 -14.1254 2.00000
6 -13.4195 2.00000
7 -12.6554 2.00000
8 -11.6195 2.00000
9 -10.6172 2.00000
10 -9.7282 2.00000
11 -9.4723 2.00000
12 -9.2592 2.00000
13 -9.0515 2.00000
14 -8.6090 2.00000
15 -8.4643 2.00000
16 -8.2270 2.00000
17 -7.9471 2.00000
18 -7.7692 2.00000
19 -7.1457 2.00000
20 -6.9031 2.00000
21 -6.7610 2.00000
22 -6.5736 2.00000
23 -6.3252 2.00164
24 -6.2155 2.01463
25 -5.9667 1.97136
26 -0.0087 0.00000
27 0.0731 0.00000
28 0.4992 0.00000
29 0.6534 0.00000
30 0.9537 0.00000
31 0.9703 0.00000
32 1.0718 0.00000
33 1.4008 0.00000
34 1.5627 0.00000
35 1.7102 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2051 2.00000
2 -24.0196 2.00000
3 -23.6902 2.00000
4 -23.3518 2.00000
5 -14.1258 2.00000
6 -13.4194 2.00000
7 -12.6546 2.00000
8 -11.6196 2.00000
9 -10.6190 2.00000
10 -9.7279 2.00000
11 -9.4729 2.00000
12 -9.2604 2.00000
13 -9.0500 2.00000
14 -8.6089 2.00000
15 -8.4615 2.00000
16 -8.2267 2.00000
17 -7.9443 2.00000
18 -7.7696 2.00000
19 -7.1481 2.00000
20 -6.8996 2.00000
21 -6.7577 2.00000
22 -6.5741 2.00000
23 -6.3305 2.00145
24 -6.2174 2.01416
25 -5.9722 1.98539
26 -0.0037 0.00000
27 0.1593 0.00000
28 0.4711 0.00000
29 0.6685 0.00000
30 0.7747 0.00000
31 1.0086 0.00000
32 1.1642 0.00000
33 1.4050 0.00000
34 1.5814 0.00000
35 1.6775 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2051 2.00000
2 -24.0195 2.00000
3 -23.6902 2.00000
4 -23.3518 2.00000
5 -14.1254 2.00000
6 -13.4195 2.00000
7 -12.6556 2.00000
8 -11.6193 2.00000
9 -10.6165 2.00000
10 -9.7274 2.00000
11 -9.4745 2.00000
12 -9.2591 2.00000
13 -9.0508 2.00000
14 -8.6089 2.00000
15 -8.4640 2.00000
16 -8.2262 2.00000
17 -7.9475 2.00000
18 -7.7691 2.00000
19 -7.1475 2.00000
20 -6.9038 2.00000
21 -6.7606 2.00000
22 -6.5739 2.00000
23 -6.3269 2.00158
24 -6.2093 2.01617
25 -5.9711 1.98268
26 0.0214 0.00000
27 0.1321 0.00000
28 0.5840 0.00000
29 0.7185 0.00000
30 0.8445 0.00000
31 1.0200 0.00000
32 1.1993 0.00000
33 1.2632 0.00000
34 1.4620 0.00000
35 1.5353 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2051 2.00000
2 -24.0195 2.00000
3 -23.6901 2.00000
4 -23.3518 2.00000
5 -14.1255 2.00000
6 -13.4192 2.00000
7 -12.6557 2.00000
8 -11.6195 2.00000
9 -10.6167 2.00000
10 -9.7283 2.00000
11 -9.4730 2.00000
12 -9.2609 2.00000
13 -9.0494 2.00000
14 -8.6073 2.00000
15 -8.4646 2.00000
16 -8.2281 2.00000
17 -7.9477 2.00000
18 -7.7691 2.00000
19 -7.1465 2.00000
20 -6.9004 2.00000
21 -6.7612 2.00000
22 -6.5727 2.00000
23 -6.3268 2.00158
24 -6.2169 2.01429
25 -5.9663 1.97025
26 0.0263 0.00000
27 0.1451 0.00000
28 0.5255 0.00000
29 0.6770 0.00000
30 0.8189 0.00000
31 1.0085 0.00000
32 1.1065 0.00000
33 1.2785 0.00000
34 1.4506 0.00000
35 1.7614 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2049 2.00000
2 -24.0196 2.00000
3 -23.6901 2.00000
4 -23.3519 2.00000
5 -14.1258 2.00000
6 -13.4194 2.00000
7 -12.6547 2.00000
8 -11.6193 2.00000
9 -10.6183 2.00000
10 -9.7271 2.00000
11 -9.4748 2.00000
12 -9.2604 2.00000
13 -9.0493 2.00000
14 -8.6087 2.00000
15 -8.4612 2.00000
16 -8.2258 2.00000
17 -7.9447 2.00000
18 -7.7699 2.00000
19 -7.1498 2.00000
20 -6.9005 2.00000
21 -6.7573 2.00000
22 -6.5744 2.00000
23 -6.3323 2.00139
24 -6.2111 2.01573
25 -5.9764 1.99548
26 0.0128 0.00000
27 0.2369 0.00000
28 0.6171 0.00000
29 0.6652 0.00000
30 0.8060 0.00000
31 0.9852 0.00000
32 1.1814 0.00000
33 1.2628 0.00000
34 1.3934 0.00000
35 1.5642 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2047 2.00000
2 -24.0191 2.00000
3 -23.6897 2.00000
4 -23.3514 2.00000
5 -14.1253 2.00000
6 -13.4190 2.00000
7 -12.6555 2.00000
8 -11.6189 2.00000
9 -10.6158 2.00000
10 -9.7273 2.00000
11 -9.4748 2.00000
12 -9.2605 2.00000
13 -9.0483 2.00000
14 -8.6067 2.00000
15 -8.4639 2.00000
16 -8.2269 2.00000
17 -7.9478 2.00000
18 -7.7687 2.00000
19 -7.1477 2.00000
20 -6.9007 2.00000
21 -6.7605 2.00000
22 -6.5726 2.00000
23 -6.3278 2.00154
24 -6.2101 2.01598
25 -5.9702 1.98054
26 0.0522 0.00000
27 0.2004 0.00000
28 0.5790 0.00000
29 0.6659 0.00000
30 0.9496 0.00000
31 1.0757 0.00000
32 1.1357 0.00000
33 1.2854 0.00000
34 1.4151 0.00000
35 1.5290 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.037 -0.019 0.002 0.047 0.024 -0.003
-16.763 20.570 0.048 0.025 -0.003 -0.060 -0.031 0.003
-0.037 0.048 -10.245 0.015 -0.038 12.655 -0.020 0.051
-0.019 0.025 0.015 -10.255 0.065 -0.020 12.668 -0.087
0.002 -0.003 -0.038 0.065 -10.345 0.051 -0.087 12.789
0.047 -0.060 12.655 -0.020 0.051 -15.550 0.027 -0.069
0.024 -0.031 -0.020 12.668 -0.087 0.027 -15.569 0.117
-0.003 0.003 0.051 -0.087 12.789 -0.069 0.117 -15.731
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.130 0.066 -0.008 0.052 0.027 -0.003
0.578 0.140 0.121 0.062 -0.006 0.024 0.012 -0.001
0.130 0.121 2.264 -0.030 0.077 0.276 -0.021 0.053
0.066 0.062 -0.030 2.299 -0.131 -0.020 0.292 -0.089
-0.008 -0.006 0.077 -0.131 2.468 0.053 -0.090 0.413
0.052 0.024 0.276 -0.020 0.053 0.038 -0.006 0.015
0.027 0.012 -0.021 0.292 -0.090 -0.006 0.043 -0.025
-0.003 -0.001 0.053 -0.089 0.413 0.015 -0.025 0.078
------------------------ 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 -3.93057 872.50450 -29.26919 -50.49718 -65.60246 -602.41091
Hartree 722.15499 1325.16515 760.68865 -50.82140 -33.48199 -425.66096
E(xc) -204.11411 -203.60267 -204.41059 0.05577 -0.06749 -0.37919
Local -1291.60644 -2756.24311 -1325.31581 107.56855 94.64883 1011.71448
n-local 17.00475 16.41170 16.12050 0.30818 -0.67207 -0.24050
augment 6.83223 6.78039 8.13865 -0.47159 0.31830 0.68392
Kinetic 743.11410 728.57176 763.45080 -6.09419 4.86003 16.23553
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0119970 -2.8792202 -3.0639489 0.0481408 0.0031406 -0.0576353
in kB -4.8257533 -4.6130213 -4.9089894 0.0771301 0.0050318 -0.0923420
external PRESSURE = -4.7825880 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
-----------------------------------------------------------------------------------------------
-.278E+02 0.167E+03 0.565E+02 0.287E+02 -.183E+03 -.644E+02 -.809E+00 0.154E+02 0.790E+01 -.156E-03 -.350E-04 0.578E-03
-.546E+02 -.361E+02 0.142E+03 0.504E+02 0.309E+02 -.159E+03 0.425E+01 0.520E+01 0.169E+02 0.333E-03 0.222E-03 0.753E-04
0.129E+02 0.556E+02 -.131E+03 -.197E+00 -.577E+02 0.141E+03 -.127E+02 0.205E+01 -.997E+01 0.275E-04 -.219E-03 0.148E-03
0.104E+03 -.164E+03 0.228E+02 -.138E+03 0.174E+03 -.362E+02 0.342E+02 -.935E+01 0.135E+02 -.596E-03 0.608E-03 0.878E-04
0.109E+03 0.134E+03 0.853E+00 -.112E+03 -.136E+03 -.107E+01 0.280E+01 0.238E+01 0.243E+00 -.323E-03 -.635E-04 0.524E-03
-.157E+03 0.657E+02 0.154E+02 0.160E+03 -.668E+02 -.147E+02 -.374E+01 0.105E+01 -.679E+00 0.702E-03 -.106E-02 0.675E-03
0.831E+02 -.288E+02 -.144E+03 -.846E+02 0.302E+02 0.146E+03 0.153E+01 -.138E+01 -.261E+01 -.678E-04 0.503E-03 -.239E-03
-.194E+02 -.144E+03 0.397E+02 0.189E+02 0.147E+03 -.397E+02 0.519E+00 -.317E+01 0.644E-01 -.144E-03 0.162E-02 0.538E-04
0.885E+01 0.442E+02 -.235E+02 -.885E+01 -.469E+02 0.251E+02 0.121E-02 0.273E+01 -.166E+01 -.463E-04 -.733E-04 0.687E-04
0.441E+02 0.133E+02 0.277E+02 -.466E+02 -.131E+02 -.297E+02 0.247E+01 -.164E+00 0.196E+01 -.502E-04 -.224E-04 0.773E-04
-.323E+02 0.301E+02 0.310E+02 0.338E+02 -.320E+02 -.332E+02 -.149E+01 0.188E+01 0.216E+01 0.767E-04 -.112E-03 -.382E-04
-.416E+02 -.263E+00 -.309E+02 0.435E+02 0.912E+00 0.334E+02 -.183E+01 -.635E+00 -.248E+01 0.713E-04 -.231E-04 0.109E-03
0.482E+02 0.176E+01 -.188E+02 -.514E+02 -.216E+01 0.192E+02 0.316E+01 0.390E+00 -.389E+00 -.320E-04 0.375E-04 0.207E-04
-.105E+02 -.120E+02 -.462E+02 0.120E+02 0.126E+02 0.489E+02 -.147E+01 -.582E+00 -.273E+01 -.290E-05 0.551E-04 0.312E-04
0.291E+02 -.237E+02 0.232E+02 -.321E+02 0.244E+02 -.242E+02 0.290E+01 -.802E+00 0.950E+00 0.715E-06 0.100E-03 -.236E-05
-.273E+02 -.270E+02 0.250E+02 0.294E+02 0.284E+02 -.268E+02 -.214E+01 -.142E+01 0.181E+01 -.440E-05 0.103E-03 -.429E-04
-.178E+02 -.285E+02 -.249E+02 0.183E+02 0.294E+02 0.277E+02 -.448E+00 -.909E+00 -.279E+01 -.253E-04 0.101E-03 0.533E-04
-.706E+02 -.564E+02 0.111E+02 0.779E+02 0.597E+02 -.127E+02 -.733E+01 -.338E+01 0.167E+01 -.470E-03 -.103E-03 0.129E-03
-----------------------------------------------------------------------------------------------
-.198E+02 -.926E+01 -.238E+02 0.128E-12 0.497E-13 -.675E-13 0.199E+02 0.925E+01 0.238E+02 -.708E-03 0.164E-02 0.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64374 2.55090 4.77250 0.067463 0.033112 -0.035187
5.56571 4.76818 3.52276 -0.000503 -0.004528 -0.013930
3.24590 3.75800 6.73758 -0.000476 -0.005479 0.012423
2.68408 6.39755 6.27634 0.006412 0.010146 -0.005460
3.27355 2.51245 5.67144 -0.018077 -0.022316 0.023032
5.97688 3.36418 4.26830 -0.054473 -0.037498 0.019880
2.55828 5.13182 7.32993 -0.008614 -0.002701 -0.004708
5.38013 6.40025 3.61986 0.014566 0.014044 -0.003211
3.27349 1.24163 6.44051 0.004243 -0.025411 0.006899
2.10548 2.59405 4.75214 -0.023568 0.017962 -0.009291
6.66440 2.50207 3.27702 0.010370 -0.000541 -0.019558
6.84058 3.67211 5.44279 0.005906 0.014581 0.015385
1.09681 4.94201 7.50895 -0.015156 -0.011736 -0.010218
3.25709 5.41095 8.61417 0.013525 0.017508 0.001053
4.01251 6.78033 3.17175 -0.016711 -0.019601 -0.014494
6.39772 7.07298 2.76445 0.013606 0.001492 0.018466
5.56276 6.85061 5.04127 -0.014736 0.009836 -0.003445
3.56175 6.77512 6.09882 0.016224 0.011129 0.022364
-----------------------------------------------------------------------------------
total drift: 0.001745 -0.007349 0.017393
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4397297974 eV
energy without entropy= -90.4563532293 energy(sigma->0) = -90.44527094
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.234 2.975 0.005 4.214
3 1.235 2.977 0.005 4.216
4 1.245 2.945 0.010 4.201
5 0.671 0.959 0.310 1.939
6 0.671 0.957 0.308 1.936
7 0.675 0.962 0.301 1.937
8 0.687 0.978 0.205 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 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 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.368
User time (sec): 161.583
System time (sec): 0.784
Elapsed time (sec): 162.534
Maximum memory used (kb): 891196.
Average memory used (kb): N/A
Minor page faults: 178719
Major page faults: 0
Voluntary context switches: 3211