./iterations/neb0_image01_iter275_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 09:20:20
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 0.461 0.260 0.481- 5 1.64 6 1.64
2 0.552 0.479 0.350- 6 1.64 8 1.65
3 0.323 0.367 0.687- 5 1.64 7 1.65
4 0.275 0.628 0.617- 18 0.97 7 1.66
5 0.327 0.248 0.574- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.340 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.731- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.541 0.643 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.334 0.117 0.644- 5 1.49
10 0.207 0.256 0.485- 5 1.49
11 0.661 0.252 0.327- 6 1.49
12 0.683 0.372 0.542- 6 1.49
13 0.106 0.493 0.744- 7 1.49
14 0.319 0.550 0.859- 7 1.49
15 0.410 0.685 0.302- 8 1.49
16 0.653 0.705 0.281- 8 1.49
17 0.551 0.689 0.501- 8 1.50
18 0.359 0.677 0.618- 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)
0.461322110 0.260142770 0.480554900
0.552106700 0.479121070 0.350409950
0.322605830 0.367053990 0.687225110
0.274905240 0.628271390 0.616631330
0.327043830 0.247884080 0.573975560
0.594207440 0.339888390 0.426646900
0.253834010 0.510623610 0.731371250
0.541009450 0.643158360 0.358687530
0.334010100 0.116846520 0.644395210
0.207058300 0.256168930 0.485334860
0.660667000 0.251995340 0.327003610
0.682759830 0.372465090 0.542497500
0.106481130 0.493357150 0.743705620
0.319339610 0.549878580 0.859494350
0.409778840 0.684509820 0.302163560
0.652860190 0.704782020 0.281473990
0.550828120 0.689257060 0.501482640
0.359268180 0.677113440 0.618004030
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)
0.46132211 0.26014277 0.48055490
0.55210670 0.47912107 0.35040995
0.32260583 0.36705399 0.68722511
0.27490524 0.62827139 0.61663133
0.32704383 0.24788408 0.57397556
0.59420744 0.33988839 0.42664690
0.25383401 0.51062361 0.73137125
0.54100945 0.64315836 0.35868753
0.33401010 0.11684652 0.64439521
0.20705830 0.25616893 0.48533486
0.66066700 0.25199534 0.32700361
0.68275983 0.37246509 0.54249750
0.10648113 0.49335715 0.74370562
0.31933961 0.54987858 0.85949435
0.40977884 0.68450982 0.30216356
0.65286019 0.70478202 0.28147399
0.55082812 0.68925706 0.50148264
0.35926818 0.67711344 0.61800403
position of ions in cartesian coordinates (Angst):
4.61322110 2.60142770 4.80554900
5.52106700 4.79121070 3.50409950
3.22605830 3.67053990 6.87225110
2.74905240 6.28271390 6.16631330
3.27043830 2.47884080 5.73975560
5.94207440 3.39888390 4.26646900
2.53834010 5.10623610 7.31371250
5.41009450 6.43158360 3.58687530
3.34010100 1.16846520 6.44395210
2.07058300 2.56168930 4.85334860
6.60667000 2.51995340 3.27003610
6.82759830 3.72465090 5.42497500
1.06481130 4.93357150 7.43705620
3.19339610 5.49878580 8.59494350
4.09778840 6.84509820 3.02163560
6.52860190 7.04782020 2.81473990
5.50828120 6.89257060 5.01482640
3.59268180 6.77113440 6.18004030
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1349
Maximum index for augmentation-charges 4062 (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) : 0.3622168E+03 (-0.1432471E+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 = 838.84100963
-Hartree energ DENC = -2634.50261872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79795233
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00961872
eigenvalues EBANDS = -274.65398375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.21679621 eV
energy without entropy = 362.20717748 energy(sigma->0) = 362.21358997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3596168E+03 (-0.3472735E+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 = 838.84100963
-Hartree energ DENC = -2634.50261872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79795233
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145432
eigenvalues EBANDS = -634.26261736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.59999820 eV
energy without entropy = 2.59854388 energy(sigma->0) = 2.59951343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9821641E+02 (-0.9787619E+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 = 838.84100963
-Hartree energ DENC = -2634.50261872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79795233
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02137875
eigenvalues EBANDS = -732.49894715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61640717 eV
energy without entropy = -95.63778592 energy(sigma->0) = -95.62353342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4566737E+01 (-0.4553861E+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 = 838.84100963
-Hartree energ DENC = -2634.50261872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79795233
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03087297
eigenvalues EBANDS = -737.07517831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18314410 eV
energy without entropy = -100.21401707 energy(sigma->0) = -100.19343509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8830205E-01 (-0.8826173E-01)
number of electron 50.0000157 magnetization
augmentation part 2.6676225 magnetization
Broyden mixing:
rms(total) = 0.22127E+01 rms(broyden)= 0.22117E+01
rms(prec ) = 0.27231E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2634.50261872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79795233
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03039477
eigenvalues EBANDS = -737.16300216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27144615 eV
energy without entropy = -100.30184092 energy(sigma->0) = -100.28157774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8583225E+01 (-0.3092903E+01)
number of electron 50.0000135 magnetization
augmentation part 2.1033399 magnetization
Broyden mixing:
rms(total) = 0.11641E+01 rms(broyden)= 0.11637E+01
rms(prec ) = 0.12965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2737.29195839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54858182
PAW double counting = 3093.48911454 -3031.89064978
entropy T*S EENTRO = 0.01871177
eigenvalues EBANDS = -631.03818235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68822156 eV
energy without entropy = -91.70693333 energy(sigma->0) = -91.69445882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7966879E+00 (-0.1843321E+00)
number of electron 50.0000131 magnetization
augmentation part 2.0169751 magnetization
Broyden mixing:
rms(total) = 0.48322E+00 rms(broyden)= 0.48315E+00
rms(prec ) = 0.58913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
1.1438 1.3727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2763.11772148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61125658
PAW double counting = 4696.62195374 -4635.12463389
entropy T*S EENTRO = 0.01778668
eigenvalues EBANDS = -606.37633612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89153365 eV
energy without entropy = -90.90932034 energy(sigma->0) = -90.89746255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3771921E+00 (-0.5525721E-01)
number of electron 50.0000132 magnetization
augmentation part 2.0408024 magnetization
Broyden mixing:
rms(total) = 0.16889E+00 rms(broyden)= 0.16888E+00
rms(prec ) = 0.22919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2089 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2777.89479713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83755993
PAW double counting = 5396.62472645 -5335.12511466
entropy T*S EENTRO = 0.01728750
eigenvalues EBANDS = -592.45016450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51434158 eV
energy without entropy = -90.53162908 energy(sigma->0) = -90.52010408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8569748E-01 (-0.1362915E-01)
number of electron 50.0000133 magnetization
augmentation part 2.0436069 magnetization
Broyden mixing:
rms(total) = 0.42730E-01 rms(broyden)= 0.42707E-01
rms(prec ) = 0.84579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.3719 1.1052 1.1052 1.4898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2793.98595913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87912878
PAW double counting = 5706.80440808 -5645.36058722
entropy T*S EENTRO = 0.01684502
eigenvalues EBANDS = -577.25864047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42864410 eV
energy without entropy = -90.44548912 energy(sigma->0) = -90.43425911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.5237727E-02 (-0.4473696E-02)
number of electron 50.0000132 magnetization
augmentation part 2.0327462 magnetization
Broyden mixing:
rms(total) = 0.31370E-01 rms(broyden)= 0.31357E-01
rms(prec ) = 0.53623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
2.2799 2.2799 0.9070 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2802.56256895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24100059
PAW double counting = 5741.29748035 -5679.86632566
entropy T*S EENTRO = 0.01670399
eigenvalues EBANDS = -569.02585753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42340638 eV
energy without entropy = -90.44011037 energy(sigma->0) = -90.42897437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3717077E-02 (-0.6413865E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0347414 magnetization
Broyden mixing:
rms(total) = 0.14498E-01 rms(broyden)= 0.14496E-01
rms(prec ) = 0.32869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
2.6745 1.9454 1.0679 1.1150 1.2304 1.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2803.62929831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19874589
PAW double counting = 5691.09768322 -5629.63468361
entropy T*S EENTRO = 0.01644029
eigenvalues EBANDS = -567.95217176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42712345 eV
energy without entropy = -90.44356374 energy(sigma->0) = -90.43260355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3511310E-02 (-0.7126157E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0394017 magnetization
Broyden mixing:
rms(total) = 0.12850E-01 rms(broyden)= 0.12838E-01
rms(prec ) = 0.23107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
2.6116 2.6116 0.9529 1.1229 1.1229 1.0983 1.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2805.95778428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26495389
PAW double counting = 5687.48036841 -5626.00358659
entropy T*S EENTRO = 0.01610061
eigenvalues EBANDS = -565.70684763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43063476 eV
energy without entropy = -90.44673538 energy(sigma->0) = -90.43600164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2696358E-02 (-0.1490976E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0382395 magnetization
Broyden mixing:
rms(total) = 0.76464E-02 rms(broyden)= 0.76453E-02
rms(prec ) = 0.14640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
3.3639 2.5462 2.0475 0.9284 1.0870 1.0870 1.0915 1.0915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2806.86360775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25254698
PAW double counting = 5668.58187838 -5607.10257954
entropy T*S EENTRO = 0.01615270
eigenvalues EBANDS = -564.79388273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43333112 eV
energy without entropy = -90.44948382 energy(sigma->0) = -90.43871536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3042709E-02 (-0.1375795E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0368661 magnetization
Broyden mixing:
rms(total) = 0.57498E-02 rms(broyden)= 0.57466E-02
rms(prec ) = 0.91335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7215
4.4368 2.5089 2.3279 1.1340 1.1340 1.0593 0.9039 0.9945 0.9945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2808.27118382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28637190
PAW double counting = 5678.83185705 -5617.35316047
entropy T*S EENTRO = 0.01608713
eigenvalues EBANDS = -563.42250646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43637383 eV
energy without entropy = -90.45246097 energy(sigma->0) = -90.44173621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2096085E-02 (-0.3940410E-04)
number of electron 50.0000132 magnetization
augmentation part 2.0357372 magnetization
Broyden mixing:
rms(total) = 0.44882E-02 rms(broyden)= 0.44869E-02
rms(prec ) = 0.66078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
5.2221 2.6602 2.3571 1.4756 1.0721 1.0721 1.0745 1.0745 0.9140 0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2808.78600395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30005403
PAW double counting = 5683.76857131 -5622.29331483
entropy T*S EENTRO = 0.01599762
eigenvalues EBANDS = -562.91993492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43846992 eV
energy without entropy = -90.45446754 energy(sigma->0) = -90.44380246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1427499E-02 (-0.7591118E-04)
number of electron 50.0000132 magnetization
augmentation part 2.0375963 magnetization
Broyden mixing:
rms(total) = 0.34881E-02 rms(broyden)= 0.34840E-02
rms(prec ) = 0.48362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8912
6.0561 3.0628 2.6072 1.8123 1.0240 1.0240 1.1405 1.1405 1.1105 0.9529
0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2808.72416370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28607639
PAW double counting = 5678.59723739 -5617.11778728
entropy T*S EENTRO = 0.01594916
eigenvalues EBANDS = -562.97337021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43989742 eV
energy without entropy = -90.45584658 energy(sigma->0) = -90.44521380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7542204E-03 (-0.1566094E-04)
number of electron 50.0000132 magnetization
augmentation part 2.0376233 magnetization
Broyden mixing:
rms(total) = 0.21805E-02 rms(broyden)= 0.21800E-02
rms(prec ) = 0.27835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8497
6.4771 3.0805 2.5148 2.0428 1.0149 1.0149 1.1334 1.1334 1.0003 0.9646
0.9646 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2808.77411717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28518330
PAW double counting = 5680.32607580 -5618.84659770
entropy T*S EENTRO = 0.01599205
eigenvalues EBANDS = -562.92334874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44065164 eV
energy without entropy = -90.45664369 energy(sigma->0) = -90.44598232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1711856E-03 (-0.6024418E-05)
number of electron 50.0000132 magnetization
augmentation part 2.0374606 magnetization
Broyden mixing:
rms(total) = 0.11250E-02 rms(broyden)= 0.11243E-02
rms(prec ) = 0.15201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9053
6.7341 3.2552 2.4642 2.4642 1.5777 1.0351 1.0351 1.1619 1.1619 1.0584
1.0584 0.8815 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2808.73596299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28284719
PAW double counting = 5680.05668008 -5618.57697412
entropy T*S EENTRO = 0.01599307
eigenvalues EBANDS = -562.95956687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44082282 eV
energy without entropy = -90.45681589 energy(sigma->0) = -90.44615385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) :-0.2204309E-03 (-0.4511818E-05)
number of electron 50.0000132 magnetization
augmentation part 2.0370771 magnetization
Broyden mixing:
rms(total) = 0.47448E-03 rms(broyden)= 0.47353E-03
rms(prec ) = 0.66974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9272
7.2694 4.0231 2.6539 2.2831 1.6661 1.0067 1.0067 1.1058 1.1058 1.0865
1.0865 0.9680 0.8597 0.8597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2808.74234136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28358138
PAW double counting = 5681.58758263 -5620.10825514
entropy T*S EENTRO = 0.01598592
eigenvalues EBANDS = -562.95375750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44104325 eV
energy without entropy = -90.45702917 energy(sigma->0) = -90.44637189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2631865E-04 (-0.4393833E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0370257 magnetization
Broyden mixing:
rms(total) = 0.51692E-03 rms(broyden)= 0.51681E-03
rms(prec ) = 0.65375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9024
7.4269 4.0315 2.5867 2.2490 1.8260 1.0665 1.0665 1.1411 1.1411 1.1610
1.1610 0.9841 0.9195 0.9195 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2808.74648108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28393608
PAW double counting = 5681.85902714 -5620.37981153
entropy T*S EENTRO = 0.01599150
eigenvalues EBANDS = -562.94989251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44106957 eV
energy without entropy = -90.45706107 energy(sigma->0) = -90.44640007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.3503275E-04 (-0.6949375E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0370427 magnetization
Broyden mixing:
rms(total) = 0.52600E-03 rms(broyden)= 0.52584E-03
rms(prec ) = 0.66330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9623
7.6512 4.6482 2.8018 2.6546 2.0823 1.0309 1.0309 1.1300 1.1300 1.3883
1.1336 1.1336 0.9292 0.9292 0.8923 0.8301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2808.74492469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28411917
PAW double counting = 5681.20843030 -5619.72935518
entropy T*S EENTRO = 0.01599485
eigenvalues EBANDS = -562.95152988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44110460 eV
energy without entropy = -90.45709945 energy(sigma->0) = -90.44643622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1860399E-04 (-0.3084994E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0370523 magnetization
Broyden mixing:
rms(total) = 0.32173E-03 rms(broyden)= 0.32170E-03
rms(prec ) = 0.40749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
7.7494 4.6451 2.7487 2.7487 2.0953 1.7021 1.0420 1.0420 1.0823 1.0823
1.1020 1.1020 0.9582 0.9582 0.8836 0.8836 0.7823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2808.73652773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28376688
PAW double counting = 5680.80085559 -5619.32177184
entropy T*S EENTRO = 0.01598981
eigenvalues EBANDS = -562.95959675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44112321 eV
energy without entropy = -90.45711302 energy(sigma->0) = -90.44645314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2518212E-05 (-0.4681569E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0370523 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.84100963
-Hartree energ DENC = -2808.72898278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28327349
PAW double counting = 5680.61118452 -5619.13197404
entropy T*S EENTRO = 0.01598507
eigenvalues EBANDS = -562.96677282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44112573 eV
energy without entropy = -90.45711080 energy(sigma->0) = -90.44645408
--------------------------------------------------------------------------------------------------------
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 -79.6650 2 -79.6967 3 -79.6399 4 -79.6429 5 -93.1042
6 -93.1168 7 -93.0064 8 -92.8591 9 -39.6157 10 -39.6094
11 -39.6430 12 -39.6366 13 -39.6454 14 -39.6426 15 -39.7651
16 -39.7702 17 -39.9111 18 -43.8857
E-fermi : -5.8114 XC(G=0): -2.6603 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1876 2.00000
2 -23.9938 2.00000
3 -23.6580 2.00000
4 -23.3210 2.00000
5 -14.0821 2.00000
6 -13.3402 2.00000
7 -12.6130 2.00000
8 -11.5618 2.00000
9 -10.5725 2.00000
10 -9.7304 2.00000
11 -9.4414 2.00000
12 -9.2672 2.00000
13 -9.0341 2.00000
14 -8.6022 2.00000
15 -8.4563 2.00000
16 -8.1999 2.00000
17 -7.8914 2.00000
18 -7.7097 2.00000
19 -7.1662 2.00000
20 -6.8261 2.00000
21 -6.6923 2.00000
22 -6.5574 2.00000
23 -6.3709 2.00055
24 -6.2218 2.01347
25 -5.9741 1.98686
26 -0.0394 0.00000
27 0.0431 0.00000
28 0.5435 0.00000
29 0.6650 0.00000
30 0.6933 0.00000
31 1.1030 0.00000
32 1.3838 0.00000
33 1.5144 0.00000
34 1.6033 0.00000
35 1.6619 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1883 2.00000
2 -23.9943 2.00000
3 -23.6585 2.00000
4 -23.3215 2.00000
5 -14.0823 2.00000
6 -13.3405 2.00000
7 -12.6135 2.00000
8 -11.5620 2.00000
9 -10.5719 2.00000
10 -9.7304 2.00000
11 -9.4440 2.00000
12 -9.2674 2.00000
13 -9.0338 2.00000
14 -8.6027 2.00000
15 -8.4562 2.00000
16 -8.1997 2.00000
17 -7.8925 2.00000
18 -7.7106 2.00000
19 -7.1685 2.00000
20 -6.8275 2.00000
21 -6.6929 2.00000
22 -6.5586 2.00000
23 -6.3739 2.00051
24 -6.2155 2.01495
25 -5.9800 2.00046
26 0.0422 0.00000
27 0.0751 0.00000
28 0.5682 0.00000
29 0.6806 0.00000
30 0.7626 0.00000
31 0.9391 0.00000
32 1.2470 0.00000
33 1.4377 0.00000
34 1.6625 0.00000
35 1.6757 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1882 2.00000
2 -23.9943 2.00000
3 -23.6585 2.00000
4 -23.3215 2.00000
5 -14.0820 2.00000
6 -13.3403 2.00000
7 -12.6145 2.00000
8 -11.5625 2.00000
9 -10.5701 2.00000
10 -9.7309 2.00000
11 -9.4421 2.00000
12 -9.2691 2.00000
13 -9.0338 2.00000
14 -8.6011 2.00000
15 -8.4597 2.00000
16 -8.2017 2.00000
17 -7.8953 2.00000
18 -7.7093 2.00000
19 -7.1655 2.00000
20 -6.8276 2.00000
21 -6.6960 2.00000
22 -6.5580 2.00000
23 -6.3690 2.00058
24 -6.2230 2.01320
25 -5.9681 1.97136
26 -0.0065 0.00000
27 0.0775 0.00000
28 0.5071 0.00000
29 0.6402 0.00000
30 0.9649 0.00000
31 0.9800 0.00000
32 1.0554 0.00000
33 1.4332 0.00000
34 1.5879 0.00000
35 1.6937 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1882 2.00000
2 -23.9942 2.00000
3 -23.6586 2.00000
4 -23.3213 2.00000
5 -14.0824 2.00000
6 -13.3401 2.00000
7 -12.6136 2.00000
8 -11.5627 2.00000
9 -10.5723 2.00000
10 -9.7311 2.00000
11 -9.4427 2.00000
12 -9.2686 2.00000
13 -9.0327 2.00000
14 -8.6014 2.00000
15 -8.4567 2.00000
16 -8.2011 2.00000
17 -7.8927 2.00000
18 -7.7100 2.00000
19 -7.1690 2.00000
20 -6.8235 2.00000
21 -6.6928 2.00000
22 -6.5563 2.00000
23 -6.3762 2.00048
24 -6.2224 2.01334
25 -5.9747 1.98823
26 0.0378 0.00000
27 0.0969 0.00000
28 0.4837 0.00000
29 0.6509 0.00000
30 0.7683 0.00000
31 1.0084 0.00000
32 1.1566 0.00000
33 1.4202 0.00000
34 1.6207 0.00000
35 1.7019 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1882 2.00000
2 -23.9942 2.00000
3 -23.6585 2.00000
4 -23.3215 2.00000
5 -14.0820 2.00000
6 -13.3402 2.00000
7 -12.6146 2.00000
8 -11.5623 2.00000
9 -10.5693 2.00000
10 -9.7304 2.00000
11 -9.4443 2.00000
12 -9.2688 2.00000
13 -9.0329 2.00000
14 -8.6010 2.00000
15 -8.4594 2.00000
16 -8.2010 2.00000
17 -7.8956 2.00000
18 -7.7094 2.00000
19 -7.1673 2.00000
20 -6.8282 2.00000
21 -6.6955 2.00000
22 -6.5583 2.00000
23 -6.3713 2.00055
24 -6.2160 2.01483
25 -5.9729 1.98375
26 0.0535 0.00000
27 0.0990 0.00000
28 0.5848 0.00000
29 0.7021 0.00000
30 0.8416 0.00000
31 1.0309 0.00000
32 1.2064 0.00000
33 1.2912 0.00000
34 1.4645 0.00000
35 1.5370 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1882 2.00000
2 -23.9942 2.00000
3 -23.6586 2.00000
4 -23.3213 2.00000
5 -14.0821 2.00000
6 -13.3399 2.00000
7 -12.6147 2.00000
8 -11.5626 2.00000
9 -10.5696 2.00000
10 -9.7311 2.00000
11 -9.4428 2.00000
12 -9.2702 2.00000
13 -9.0319 2.00000
14 -8.5997 2.00000
15 -8.4598 2.00000
16 -8.2025 2.00000
17 -7.8960 2.00000
18 -7.7090 2.00000
19 -7.1676 2.00000
20 -6.8240 2.00000
21 -6.6956 2.00000
22 -6.5562 2.00000
23 -6.3737 2.00052
24 -6.2232 2.01316
25 -5.9678 1.97050
26 0.0452 0.00000
27 0.1260 0.00000
28 0.5317 0.00000
29 0.6701 0.00000
30 0.8017 0.00000
31 0.9950 0.00000
32 1.1376 0.00000
33 1.3155 0.00000
34 1.4515 0.00000
35 1.7496 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1880 2.00000
2 -23.9942 2.00000
3 -23.6585 2.00000
4 -23.3215 2.00000
5 -14.0825 2.00000
6 -13.3401 2.00000
7 -12.6136 2.00000
8 -11.5624 2.00000
9 -10.5715 2.00000
10 -9.7307 2.00000
11 -9.4447 2.00000
12 -9.2684 2.00000
13 -9.0319 2.00000
14 -8.6012 2.00000
15 -8.4563 2.00000
16 -8.2004 2.00000
17 -7.8931 2.00000
18 -7.7103 2.00000
19 -7.1708 2.00000
20 -6.8240 2.00000
21 -6.6924 2.00000
22 -6.5568 2.00000
23 -6.3782 2.00046
24 -6.2155 2.01497
25 -5.9796 1.99967
26 0.0566 0.00000
27 0.1703 0.00000
28 0.6111 0.00000
29 0.6429 0.00000
30 0.7979 0.00000
31 0.9905 0.00000
32 1.1906 0.00000
33 1.2729 0.00000
34 1.4147 0.00000
35 1.5991 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1878 2.00000
2 -23.9938 2.00000
3 -23.6581 2.00000
4 -23.3210 2.00000
5 -14.0819 2.00000
6 -13.3398 2.00000
7 -12.6145 2.00000
8 -11.5621 2.00000
9 -10.5686 2.00000
10 -9.7304 2.00000
11 -9.4447 2.00000
12 -9.2695 2.00000
13 -9.0308 2.00000
14 -8.5993 2.00000
15 -8.4590 2.00000
16 -8.2013 2.00000
17 -7.8959 2.00000
18 -7.7084 2.00000
19 -7.1689 2.00000
20 -6.8241 2.00000
21 -6.6947 2.00000
22 -6.5562 2.00000
23 -6.3751 2.00050
24 -6.2156 2.01493
25 -5.9722 1.98216
26 0.0946 0.00000
27 0.1540 0.00000
28 0.5782 0.00000
29 0.6563 0.00000
30 0.9479 0.00000
31 1.0875 0.00000
32 1.1279 0.00000
33 1.2920 0.00000
34 1.4119 0.00000
35 1.5056 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
13.678 -16.759 -0.033 -0.019 0.001 0.041 0.024 -0.001
-16.759 20.564 0.042 0.025 -0.001 -0.053 -0.031 0.001
-0.033 0.042 -10.238 0.018 -0.041 12.645 -0.025 0.055
-0.019 0.025 0.018 -10.253 0.067 -0.025 12.665 -0.090
0.001 -0.001 -0.041 0.067 -10.336 0.055 -0.090 12.777
0.041 -0.053 12.645 -0.025 0.055 -15.537 0.033 -0.074
0.024 -0.031 -0.025 12.665 -0.090 0.033 -15.564 0.121
-0.001 0.001 0.055 -0.090 12.777 -0.074 0.121 -15.714
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.113 0.066 -0.003 0.046 0.027 -0.001
0.578 0.140 0.106 0.062 -0.002 0.020 0.012 -0.000
0.113 0.106 2.264 -0.037 0.083 0.275 -0.025 0.057
0.066 0.062 -0.037 2.305 -0.135 -0.025 0.297 -0.092
-0.003 -0.002 0.083 -0.135 2.461 0.057 -0.092 0.409
0.046 0.020 0.275 -0.025 0.057 0.038 -0.007 0.016
0.027 0.012 -0.025 0.297 -0.092 -0.007 0.044 -0.026
-0.001 -0.000 0.057 -0.092 0.409 0.016 -0.026 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 -30.00655 856.86146 11.98407 -19.39064 -96.66192 -591.11125
Hartree 706.49785 1310.87723 791.37401 -37.28460 -56.19912 -425.33854
E(xc) -204.02143 -203.46938 -204.23828 0.12656 -0.08773 -0.31311
Local -1252.18510 -2725.11921 -1396.11610 66.26842 148.79166 1004.42040
n-local 17.04735 16.70979 15.75632 0.38888 -0.34679 -0.14689
augment 6.93555 6.61678 8.10715 -0.65624 0.22942 0.41349
Kinetic 744.57158 726.70767 762.10839 -9.52516 4.09679 11.97606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6277065 -3.2826057 -3.4913788 -0.0727730 -0.1776967 -0.0998335
in kB -5.8122291 -5.2593165 -5.5938080 -0.1165952 -0.2847016 -0.1599510
external PRESSURE = -5.5551178 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
-----------------------------------------------------------------------------------------------
-.267E+02 0.159E+03 0.572E+02 0.270E+02 -.173E+03 -.651E+02 -.288E+00 0.135E+02 0.792E+01 -.443E-04 -.291E-03 0.358E-03
-.479E+02 -.335E+02 0.143E+03 0.418E+02 0.280E+02 -.160E+03 0.614E+01 0.548E+01 0.170E+02 0.717E-03 0.513E-03 0.479E-03
0.121E+02 0.653E+02 -.149E+03 0.246E+00 -.694E+02 0.163E+03 -.124E+02 0.423E+01 -.139E+02 -.289E-03 -.265E-03 0.114E-05
0.994E+02 -.155E+03 0.416E+02 -.130E+03 0.158E+03 -.642E+02 0.308E+02 -.323E+01 0.227E+02 -.658E-03 0.577E-03 0.627E-04
0.104E+03 0.137E+03 0.989E+00 -.107E+03 -.139E+03 -.130E+01 0.270E+01 0.242E+01 0.283E+00 -.464E-03 -.447E-03 0.248E-03
-.156E+03 0.659E+02 0.164E+02 0.160E+03 -.669E+02 -.159E+02 -.372E+01 0.910E+00 -.472E+00 0.820E-03 -.101E-02 0.646E-03
0.891E+02 -.382E+02 -.139E+03 -.906E+02 0.398E+02 0.142E+03 0.153E+01 -.172E+01 -.243E+01 -.218E-03 0.704E-03 -.185E-03
-.240E+02 -.145E+03 0.397E+02 0.237E+02 0.148E+03 -.400E+02 0.372E+00 -.302E+01 0.282E+00 -.785E-04 0.152E-02 0.108E-03
0.668E+01 0.450E+02 -.218E+02 -.654E+01 -.477E+02 0.233E+02 -.151E+00 0.279E+01 -.150E+01 -.535E-04 -.679E-04 0.235E-04
0.444E+02 0.139E+02 0.266E+02 -.469E+02 -.137E+02 -.284E+02 0.251E+01 -.163E+00 0.187E+01 -.311E-04 -.487E-04 0.907E-04
-.317E+02 0.306E+02 0.311E+02 0.331E+02 -.325E+02 -.333E+02 -.143E+01 0.190E+01 0.216E+01 0.641E-04 -.971E-04 -.654E-06
-.420E+02 -.800E+00 -.301E+02 0.438E+02 0.145E+01 0.325E+02 -.185E+01 -.668E+00 -.242E+01 0.743E-04 -.320E-04 0.665E-04
0.487E+02 0.254E+00 -.169E+02 -.518E+02 -.603E+00 0.172E+02 0.315E+01 0.354E+00 -.266E+00 -.104E-04 0.307E-04 0.395E-05
-.884E+01 -.154E+02 -.457E+02 0.102E+02 0.162E+02 0.484E+02 -.137E+01 -.815E+00 -.271E+01 -.146E-04 0.631E-04 0.182E-04
0.278E+02 -.243E+02 0.248E+02 -.306E+02 0.252E+02 -.260E+02 0.280E+01 -.859E+00 0.120E+01 0.369E-04 0.748E-04 0.101E-04
-.299E+02 -.259E+02 0.231E+02 0.322E+02 0.272E+02 -.247E+02 -.234E+01 -.128E+01 0.162E+01 -.310E-04 0.712E-04 0.859E-06
-.165E+02 -.289E+02 -.245E+02 0.167E+02 0.298E+02 0.272E+02 -.270E+00 -.926E+00 -.279E+01 -.140E-04 0.817E-04 0.166E-04
-.681E+02 -.650E+02 -.546E+01 0.750E+02 0.692E+02 0.532E+01 -.697E+01 -.424E+01 0.765E-01 -.417E-03 -.135E-03 0.218E-04
-----------------------------------------------------------------------------------------------
-.192E+02 -.146E+02 -.287E+02 0.284E-13 -.284E-13 -.444E-13 0.192E+02 0.146E+02 0.287E+02 -.611E-03 0.124E-02 0.197E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61322 2.60143 4.80555 0.040102 0.041104 -0.010827
5.52107 4.79121 3.50410 0.036896 -0.032253 0.039702
3.22606 3.67054 6.87225 -0.059936 0.056625 -0.013788
2.74905 6.28271 6.16631 0.116212 0.046085 0.098378
3.27044 2.47884 5.73976 0.010259 -0.039050 -0.028377
5.94207 3.39888 4.26647 -0.078033 -0.030409 0.025073
2.53834 5.10624 7.31371 0.028270 -0.059641 -0.022741
5.41009 6.43158 3.58688 0.009394 0.001194 -0.012239
3.34010 1.16847 6.44395 -0.013451 0.053319 0.002100
2.07058 2.56169 4.85335 0.051897 0.015298 0.051353
6.60667 2.51995 3.27004 0.001659 0.014958 0.032069
6.82760 3.72465 5.42498 -0.026227 -0.015762 -0.036276
1.06481 4.93357 7.43706 0.060267 0.004291 -0.015214
3.19340 5.49879 8.59494 -0.036947 -0.019021 -0.026148
4.09779 6.84510 3.02164 0.001484 0.042056 -0.002247
6.52860 7.04782 2.81474 -0.022051 0.003982 0.018960
5.50828 6.89257 5.01483 -0.009456 -0.009929 -0.042722
3.59268 6.77113 6.18004 -0.110340 -0.072848 -0.057058
-----------------------------------------------------------------------------------
total drift: -0.020513 0.012584 0.005564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4411257266 eV
energy without entropy= -90.4571107975 energy(sigma->0) = -90.44645408
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.004 4.218
2 1.234 2.974 0.005 4.213
3 1.237 2.969 0.005 4.211
4 1.246 2.940 0.010 4.197
5 0.670 0.954 0.306 1.930
6 0.670 0.955 0.308 1.932
7 0.675 0.957 0.295 1.927
8 0.687 0.976 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.02
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 161.818
User time (sec): 160.898
System time (sec): 0.920
Elapsed time (sec): 161.928
Maximum memory used (kb): 887216.
Average memory used (kb): N/A
Minor page faults: 146772
Major page faults: 0
Voluntary context switches: 4540