iterations/neb0_image01_iter104_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:19:44
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 0.467 0.243 0.473- 6 1.64 5 1.64
2 0.553 0.476 0.365- 6 1.64 8 1.65
3 0.331 0.380 0.660- 5 1.64 7 1.65
4 0.268 0.644 0.621- 18 0.97 7 1.65
5 0.328 0.250 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.724- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.531 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.259 0.466- 5 1.49
11 0.671 0.255 0.326- 6 1.48
12 0.683 0.357 0.550- 6 1.49
13 0.118 0.490 0.748- 7 1.49
14 0.338 0.546 0.849- 7 1.49
15 0.390 0.672 0.342- 8 1.49
16 0.622 0.704 0.273- 8 1.49
17 0.564 0.689 0.509- 8 1.50
18 0.351 0.696 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)
0.467238370 0.242924550 0.473397780
0.552575470 0.475636540 0.365245980
0.331488790 0.379907000 0.660150970
0.268187980 0.644043020 0.621491270
0.328024380 0.249525200 0.560428720
0.598272700 0.332118540 0.430215930
0.262479630 0.515088190 0.724394680
0.531448010 0.638665450 0.372023990
0.320246290 0.126015190 0.642917490
0.213380430 0.259359930 0.465723130
0.670870990 0.255447170 0.325899920
0.683462770 0.356784590 0.550296600
0.117736760 0.489933650 0.747896920
0.338157390 0.545636850 0.849118180
0.389756380 0.672159350 0.341629770
0.621740420 0.704191370 0.273004980
0.564331740 0.689397960 0.509485520
0.350687630 0.695683370 0.617736170
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)
0.46723837 0.24292455 0.47339778
0.55257547 0.47563654 0.36524598
0.33148879 0.37990700 0.66015097
0.26818798 0.64404302 0.62149127
0.32802438 0.24952520 0.56042872
0.59827270 0.33211854 0.43021593
0.26247963 0.51508819 0.72439468
0.53144801 0.63866545 0.37202399
0.32024629 0.12601519 0.64291749
0.21338043 0.25935993 0.46572313
0.67087099 0.25544717 0.32589992
0.68346277 0.35678459 0.55029660
0.11773676 0.48993365 0.74789692
0.33815739 0.54563685 0.84911818
0.38975638 0.67215935 0.34162977
0.62174042 0.70419137 0.27300498
0.56433174 0.68939796 0.50948552
0.35068763 0.69568337 0.61773617
position of ions in cartesian coordinates (Angst):
4.67238370 2.42924550 4.73397780
5.52575470 4.75636540 3.65245980
3.31488790 3.79907000 6.60150970
2.68187980 6.44043020 6.21491270
3.28024380 2.49525200 5.60428720
5.98272700 3.32118540 4.30215930
2.62479630 5.15088190 7.24394680
5.31448010 6.38665450 3.72023990
3.20246290 1.26015190 6.42917490
2.13380430 2.59359930 4.65723130
6.70870990 2.55447170 3.25899920
6.83462770 3.56784590 5.50296600
1.17736760 4.89933650 7.47896920
3.38157390 5.45636850 8.49118180
3.89756380 6.72159350 3.41629770
6.21740420 7.04191370 2.73004980
5.64331740 6.89397960 5.09485520
3.50687630 6.95683370 6.17736170
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1334
Maximum index for augmentation-charges 4065 (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) : 0.3662332E+03 (-0.1429593E+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 = 867.80703300
-Hartree energ DENC = -2662.69592058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85508384
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00602680
eigenvalues EBANDS = -271.45183521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.23315224 eV
energy without entropy = 366.23917905 energy(sigma->0) = 366.23516118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628423E+03 (-0.3495152E+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 = 867.80703300
-Hartree energ DENC = -2662.69592058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85508384
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00272977
eigenvalues EBANDS = -634.30289255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.39085147 eV
energy without entropy = 3.38812171 energy(sigma->0) = 3.38994155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9905732E+02 (-0.9871366E+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 = 867.80703300
-Hartree energ DENC = -2662.69592058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85508384
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02052554
eigenvalues EBANDS = -733.37800779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66646800 eV
energy without entropy = -95.68699354 energy(sigma->0) = -95.67330984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4513705E+01 (-0.4504094E+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 = 867.80703300
-Hartree energ DENC = -2662.69592058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85508384
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02675968
eigenvalues EBANDS = -737.89794730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18017336 eV
energy without entropy = -100.20693304 energy(sigma->0) = -100.18909326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9044116E-01 (-0.9038842E-01)
number of electron 50.0000042 magnetization
augmentation part 2.6699989 magnetization
Broyden mixing:
rms(total) = 0.22189E+01 rms(broyden)= 0.22178E+01
rms(prec ) = 0.27286E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2662.69592058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85508384
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02631087
eigenvalues EBANDS = -737.98793964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27061452 eV
energy without entropy = -100.29692539 energy(sigma->0) = -100.27938481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8594141E+01 (-0.3108364E+01)
number of electron 50.0000036 magnetization
augmentation part 2.1061670 magnetization
Broyden mixing:
rms(total) = 0.11657E+01 rms(broyden)= 0.11653E+01
rms(prec ) = 0.12984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2765.47870629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60766991
PAW double counting = 3101.89204456 -3040.30069750
entropy T*S EENTRO = 0.01817567
eigenvalues EBANDS = -631.85714411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67647356 eV
energy without entropy = -91.69464923 energy(sigma->0) = -91.68253212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8069448E+00 (-0.1815224E+00)
number of electron 50.0000036 magnetization
augmentation part 2.0205594 magnetization
Broyden mixing:
rms(total) = 0.48365E+00 rms(broyden)= 0.48358E+00
rms(prec ) = 0.58952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
1.1373 1.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2791.40969148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68071126
PAW double counting = 4716.70252701 -4655.21747364
entropy T*S EENTRO = 0.01676866
eigenvalues EBANDS = -607.08455477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86952877 eV
energy without entropy = -90.88629743 energy(sigma->0) = -90.87511832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3789275E+00 (-0.5572829E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0435975 magnetization
Broyden mixing:
rms(total) = 0.16723E+00 rms(broyden)= 0.16721E+00
rms(prec ) = 0.22735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2066 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2806.41953650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92302929
PAW double counting = 5433.00862514 -5371.52555411
entropy T*S EENTRO = 0.01622082
eigenvalues EBANDS = -592.93557006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49060122 eV
energy without entropy = -90.50682204 energy(sigma->0) = -90.49600816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8415957E-01 (-0.1349633E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0467312 magnetization
Broyden mixing:
rms(total) = 0.42693E-01 rms(broyden)= 0.42671E-01
rms(prec ) = 0.84570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.3724 1.1069 1.1069 1.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2822.39961465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95210937
PAW double counting = 5740.52581161 -5679.09847822
entropy T*S EENTRO = 0.01591632
eigenvalues EBANDS = -577.84437028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40644165 eV
energy without entropy = -90.42235797 energy(sigma->0) = -90.41174709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5241177E-02 (-0.4557918E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0358238 magnetization
Broyden mixing:
rms(total) = 0.31557E-01 rms(broyden)= 0.31544E-01
rms(prec ) = 0.53609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
2.2865 2.2865 0.9107 1.1170 1.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2831.06711286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31622001
PAW double counting = 5775.31478945 -5713.90151153
entropy T*S EENTRO = 0.01562267
eigenvalues EBANDS = -569.52139241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40120048 eV
energy without entropy = -90.41682315 energy(sigma->0) = -90.40640803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3871918E-02 (-0.6697491E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0380184 magnetization
Broyden mixing:
rms(total) = 0.14008E-01 rms(broyden)= 0.14006E-01
rms(prec ) = 0.32244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
2.6856 1.9337 1.0308 1.1786 1.2369 1.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2832.10511875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26973258
PAW double counting = 5723.55996275 -5662.11443300
entropy T*S EENTRO = 0.01548079
eigenvalues EBANDS = -568.47288095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40507239 eV
energy without entropy = -90.42055318 energy(sigma->0) = -90.41023266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3555575E-02 (-0.6956337E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0424441 magnetization
Broyden mixing:
rms(total) = 0.12810E-01 rms(broyden)= 0.12799E-01
rms(prec ) = 0.22860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
2.6653 2.5708 0.9517 1.1278 1.1278 1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2834.49461571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33925717
PAW double counting = 5721.19813083 -5659.73914271
entropy T*S EENTRO = 0.01535556
eigenvalues EBANDS = -566.16979731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40862797 eV
energy without entropy = -90.42398353 energy(sigma->0) = -90.41374649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2667406E-02 (-0.1452060E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0413576 magnetization
Broyden mixing:
rms(total) = 0.76211E-02 rms(broyden)= 0.76200E-02
rms(prec ) = 0.14579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
3.3788 2.5163 2.0843 0.9308 1.0892 1.0892 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2835.35437707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32517282
PAW double counting = 5702.15713183 -5640.69561949
entropy T*S EENTRO = 0.01535040
eigenvalues EBANDS = -565.30113806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41129537 eV
energy without entropy = -90.42664577 energy(sigma->0) = -90.41641217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2949959E-02 (-0.1401634E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0398786 magnetization
Broyden mixing:
rms(total) = 0.58765E-02 rms(broyden)= 0.58731E-02
rms(prec ) = 0.92547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
4.3911 2.4968 2.3425 1.1396 1.1396 1.0688 0.8982 0.9888 0.9888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2836.79818816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36124408
PAW double counting = 5713.01783546 -5651.55738633
entropy T*S EENTRO = 0.01529688
eigenvalues EBANDS = -563.89523146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41424533 eV
energy without entropy = -90.42954221 energy(sigma->0) = -90.41934429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2054930E-02 (-0.3835638E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0388360 magnetization
Broyden mixing:
rms(total) = 0.45518E-02 rms(broyden)= 0.45505E-02
rms(prec ) = 0.66678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7657
5.1024 2.6514 2.3614 1.0727 1.0727 1.3976 1.0690 1.0690 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2837.30537578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37440528
PAW double counting = 5717.48035882 -5656.02280028
entropy T*S EENTRO = 0.01525854
eigenvalues EBANDS = -563.40033103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41630026 eV
energy without entropy = -90.43155880 energy(sigma->0) = -90.42138644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1333885E-02 (-0.7560929E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0407038 magnetization
Broyden mixing:
rms(total) = 0.35417E-02 rms(broyden)= 0.35375E-02
rms(prec ) = 0.49305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8706
5.8771 3.0315 2.6286 1.7667 1.0188 1.0188 1.1460 1.1460 1.1167 0.9639
0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2837.25196705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36127556
PAW double counting = 5712.25970886 -5650.79785618
entropy T*S EENTRO = 0.01524367
eigenvalues EBANDS = -563.44622321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41763415 eV
energy without entropy = -90.43287782 energy(sigma->0) = -90.42271537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.8128618E-03 (-0.1743468E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0406794 magnetization
Broyden mixing:
rms(total) = 0.21226E-02 rms(broyden)= 0.21220E-02
rms(prec ) = 0.27011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8406
6.4161 3.0368 2.4719 2.0646 1.0019 1.0019 1.1316 1.1316 1.0135 1.0135
0.9597 0.8442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2837.31643374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36055775
PAW double counting = 5714.15627549 -5652.69470231
entropy T*S EENTRO = 0.01525494
eigenvalues EBANDS = -563.38158332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41844701 eV
energy without entropy = -90.43370195 energy(sigma->0) = -90.42353199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1565671E-03 (-0.3989156E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0406454 magnetization
Broyden mixing:
rms(total) = 0.13647E-02 rms(broyden)= 0.13644E-02
rms(prec ) = 0.18043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9192
6.6248 3.3279 2.5399 2.5399 1.6732 1.0184 1.0184 1.1544 1.1544 1.0671
1.0671 0.8819 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2837.26763418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35746008
PAW double counting = 5713.50593064 -5652.04394922
entropy T*S EENTRO = 0.01525148
eigenvalues EBANDS = -563.42784656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41860358 eV
energy without entropy = -90.43385505 energy(sigma->0) = -90.42368740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2540589E-03 (-0.6468597E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0401421 magnetization
Broyden mixing:
rms(total) = 0.60489E-03 rms(broyden)= 0.60379E-03
rms(prec ) = 0.79713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9212
7.2754 4.0162 2.6403 2.3214 1.6642 0.9967 0.9967 1.1039 1.1039 1.0710
1.0710 0.9427 0.8694 0.8239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2837.28869269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35902846
PAW double counting = 5715.80565037 -5654.34422691
entropy T*S EENTRO = 0.01524692
eigenvalues EBANDS = -563.40804798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41885764 eV
energy without entropy = -90.43410456 energy(sigma->0) = -90.42393994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1804412E-04 (-0.5098046E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0401217 magnetization
Broyden mixing:
rms(total) = 0.61694E-03 rms(broyden)= 0.61683E-03
rms(prec ) = 0.77211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9058
7.3797 4.0583 2.6578 2.1905 1.9335 1.0636 1.0636 1.1089 1.1089 1.1546
1.1546 0.9585 0.9585 0.9451 0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2837.28535955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35887356
PAW double counting = 5715.71908265 -5654.25771634
entropy T*S EENTRO = 0.01524799
eigenvalues EBANDS = -563.41118819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41887568 eV
energy without entropy = -90.43412367 energy(sigma->0) = -90.42395834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.3681278E-04 (-0.6281150E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0401681 magnetization
Broyden mixing:
rms(total) = 0.42790E-03 rms(broyden)= 0.42774E-03
rms(prec ) = 0.54512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9641
7.6959 4.6236 2.7318 2.7318 2.0625 1.0252 1.0252 1.1356 1.1356 1.4103
1.1364 1.1364 0.9117 0.9117 0.8836 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2837.28381821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35910193
PAW double counting = 5715.05363247 -5653.59239303
entropy T*S EENTRO = 0.01524981
eigenvalues EBANDS = -563.41286966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41891249 eV
energy without entropy = -90.43416230 energy(sigma->0) = -90.42399576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2055325E-04 (-0.3814988E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0401996 magnetization
Broyden mixing:
rms(total) = 0.28099E-03 rms(broyden)= 0.28094E-03
rms(prec ) = 0.35419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
7.7738 4.6515 2.7564 2.7564 2.1217 1.7180 1.0174 1.0174 1.0801 1.0801
1.0976 1.0976 0.9248 0.9248 0.8853 0.8853 0.7320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2837.27094282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35847284
PAW double counting = 5714.46223562 -5653.00092997
entropy T*S EENTRO = 0.01524860
eigenvalues EBANDS = -563.42520151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41893305 eV
energy without entropy = -90.43418165 energy(sigma->0) = -90.42401591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2508923E-05 (-0.3018887E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0401996 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.80703300
-Hartree energ DENC = -2837.26590261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35814159
PAW double counting = 5714.34038597 -5652.87897605
entropy T*S EENTRO = 0.01524663
eigenvalues EBANDS = -563.43001528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41893556 eV
energy without entropy = -90.43418219 energy(sigma->0) = -90.42401777
--------------------------------------------------------------------------------------------------------
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 -79.6555 2 -79.7107 3 -79.6740 4 -79.6455 5 -93.1158
6 -93.1003 7 -93.0000 8 -92.8426 9 -39.6569 10 -39.6376
11 -39.6321 12 -39.6161 13 -39.6393 14 -39.6219 15 -39.7436
16 -39.7614 17 -39.8707 18 -43.9134
E-fermi : -5.7842 XC(G=0): -2.6533 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2144 2.00000
2 -24.0141 2.00000
3 -23.6689 2.00000
4 -23.3333 2.00000
5 -14.0696 2.00000
6 -13.4326 2.00000
7 -12.5966 2.00000
8 -11.5739 2.00000
9 -10.5654 2.00000
10 -9.7743 2.00000
11 -9.4427 2.00000
12 -9.3191 2.00000
13 -8.9925 2.00000
14 -8.6205 2.00000
15 -8.4586 2.00000
16 -8.2122 2.00000
17 -7.8942 2.00000
18 -7.7189 2.00000
19 -7.1085 2.00000
20 -6.9347 2.00000
21 -6.7103 2.00000
22 -6.5513 2.00000
23 -6.3415 2.00059
24 -6.2078 2.01071
25 -5.9485 1.99073
26 0.0039 0.00000
27 0.0190 0.00000
28 0.5484 0.00000
29 0.6344 0.00000
30 0.7171 0.00000
31 1.1304 0.00000
32 1.3822 0.00000
33 1.5193 0.00000
34 1.6302 0.00000
35 1.6777 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2149 2.00000
2 -24.0147 2.00000
3 -23.6693 2.00000
4 -23.3338 2.00000
5 -14.0698 2.00000
6 -13.4329 2.00000
7 -12.5971 2.00000
8 -11.5743 2.00000
9 -10.5650 2.00000
10 -9.7742 2.00000
11 -9.4449 2.00000
12 -9.3198 2.00000
13 -8.9924 2.00000
14 -8.6211 2.00000
15 -8.4584 2.00000
16 -8.2121 2.00000
17 -7.8954 2.00000
18 -7.7194 2.00000
19 -7.1110 2.00000
20 -6.9362 2.00000
21 -6.7110 2.00000
22 -6.5522 2.00000
23 -6.3437 2.00055
24 -6.2036 2.01154
25 -5.9524 1.99974
26 0.0280 0.00000
27 0.1292 0.00000
28 0.5613 0.00000
29 0.6682 0.00000
30 0.7627 0.00000
31 0.9365 0.00000
32 1.2815 0.00000
33 1.4447 0.00000
34 1.6567 0.00000
35 1.6920 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2149 2.00000
2 -24.0147 2.00000
3 -23.6693 2.00000
4 -23.3338 2.00000
5 -14.0694 2.00000
6 -13.4326 2.00000
7 -12.5985 2.00000
8 -11.5747 2.00000
9 -10.5629 2.00000
10 -9.7746 2.00000
11 -9.4429 2.00000
12 -9.3216 2.00000
13 -8.9922 2.00000
14 -8.6196 2.00000
15 -8.4627 2.00000
16 -8.2142 2.00000
17 -7.8976 2.00000
18 -7.7188 2.00000
19 -7.1075 2.00000
20 -6.9364 2.00000
21 -6.7102 2.00000
22 -6.5537 2.00000
23 -6.3390 2.00062
24 -6.2084 2.01060
25 -5.9430 1.97697
26 0.0069 0.00000
27 0.0401 0.00000
28 0.5015 0.00000
29 0.6632 0.00000
30 0.9455 0.00000
31 0.9766 0.00000
32 1.1130 0.00000
33 1.4827 0.00000
34 1.5710 0.00000
35 1.7093 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2150 2.00000
2 -24.0147 2.00000
3 -23.6693 2.00000
4 -23.3337 2.00000
5 -14.0699 2.00000
6 -13.4327 2.00000
7 -12.5970 2.00000
8 -11.5747 2.00000
9 -10.5652 2.00000
10 -9.7750 2.00000
11 -9.4443 2.00000
12 -9.3196 2.00000
13 -8.9919 2.00000
14 -8.6200 2.00000
15 -8.4590 2.00000
16 -8.2133 2.00000
17 -7.8953 2.00000
18 -7.7196 2.00000
19 -7.1103 2.00000
20 -6.9333 2.00000
21 -6.7106 2.00000
22 -6.5520 2.00000
23 -6.3437 2.00055
24 -6.2088 2.01053
25 -5.9496 1.99335
26 0.0289 0.00000
27 0.1387 0.00000
28 0.4718 0.00000
29 0.6932 0.00000
30 0.7626 0.00000
31 1.0047 0.00000
32 1.2312 0.00000
33 1.4151 0.00000
34 1.5989 0.00000
35 1.7081 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2150 2.00000
2 -24.0147 2.00000
3 -23.6694 2.00000
4 -23.3337 2.00000
5 -14.0694 2.00000
6 -13.4326 2.00000
7 -12.5986 2.00000
8 -11.5744 2.00000
9 -10.5622 2.00000
10 -9.7741 2.00000
11 -9.4447 2.00000
12 -9.3218 2.00000
13 -8.9916 2.00000
14 -8.6195 2.00000
15 -8.4622 2.00000
16 -8.2133 2.00000
17 -7.8981 2.00000
18 -7.7187 2.00000
19 -7.1095 2.00000
20 -6.9371 2.00000
21 -6.7100 2.00000
22 -6.5540 2.00000
23 -6.3406 2.00060
24 -6.2032 2.01162
25 -5.9463 1.98535
26 0.0290 0.00000
27 0.1139 0.00000
28 0.5884 0.00000
29 0.7067 0.00000
30 0.8361 0.00000
31 1.0287 0.00000
32 1.1994 0.00000
33 1.2957 0.00000
34 1.5286 0.00000
35 1.5657 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2148 2.00000
2 -24.0146 2.00000
3 -23.6693 2.00000
4 -23.3339 2.00000
5 -14.0695 2.00000
6 -13.4323 2.00000
7 -12.5987 2.00000
8 -11.5747 2.00000
9 -10.5625 2.00000
10 -9.7750 2.00000
11 -9.4439 2.00000
12 -9.3217 2.00000
13 -8.9911 2.00000
14 -8.6186 2.00000
15 -8.4628 2.00000
16 -8.2145 2.00000
17 -7.8980 2.00000
18 -7.7191 2.00000
19 -7.1084 2.00000
20 -6.9343 2.00000
21 -6.7098 2.00000
22 -6.5539 2.00000
23 -6.3404 2.00060
24 -6.2085 2.01058
25 -5.9428 1.97654
26 0.0756 0.00000
27 0.0873 0.00000
28 0.4992 0.00000
29 0.7006 0.00000
30 0.8205 0.00000
31 1.0224 0.00000
32 1.1423 0.00000
33 1.3583 0.00000
34 1.4814 0.00000
35 1.7353 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2148 2.00000
2 -24.0147 2.00000
3 -23.6692 2.00000
4 -23.3339 2.00000
5 -14.0699 2.00000
6 -13.4326 2.00000
7 -12.5973 2.00000
8 -11.5745 2.00000
9 -10.5644 2.00000
10 -9.7744 2.00000
11 -9.4459 2.00000
12 -9.3199 2.00000
13 -8.9914 2.00000
14 -8.6199 2.00000
15 -8.4585 2.00000
16 -8.2125 2.00000
17 -7.8959 2.00000
18 -7.7196 2.00000
19 -7.1121 2.00000
20 -6.9341 2.00000
21 -6.7102 2.00000
22 -6.5525 2.00000
23 -6.3452 2.00053
24 -6.2036 2.01153
25 -5.9526 2.00003
26 0.0398 0.00000
27 0.2254 0.00000
28 0.6055 0.00000
29 0.6685 0.00000
30 0.8268 0.00000
31 0.9730 0.00000
32 1.1985 0.00000
33 1.2878 0.00000
34 1.4348 0.00000
35 1.5738 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2145 2.00000
2 -24.0143 2.00000
3 -23.6689 2.00000
4 -23.3334 2.00000
5 -14.0693 2.00000
6 -13.4322 2.00000
7 -12.5984 2.00000
8 -11.5742 2.00000
9 -10.5615 2.00000
10 -9.7741 2.00000
11 -9.4453 2.00000
12 -9.3216 2.00000
13 -8.9901 2.00000
14 -8.6180 2.00000
15 -8.4618 2.00000
16 -8.2134 2.00000
17 -7.8982 2.00000
18 -7.7184 2.00000
19 -7.1099 2.00000
20 -6.9344 2.00000
21 -6.7089 2.00000
22 -6.5540 2.00000
23 -6.3414 2.00059
24 -6.2028 2.01170
25 -5.9457 1.98384
26 0.0774 0.00000
27 0.1672 0.00000
28 0.5824 0.00000
29 0.6423 0.00000
30 0.9356 0.00000
31 1.1070 0.00000
32 1.1626 0.00000
33 1.3048 0.00000
34 1.4871 0.00000
35 1.5556 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
13.673 -16.754 -0.045 -0.021 0.004 0.057 0.027 -0.005
-16.754 20.557 0.058 0.027 -0.005 -0.073 -0.034 0.006
-0.045 0.058 -10.243 0.011 -0.037 12.652 -0.015 0.049
-0.021 0.027 0.011 -10.244 0.061 -0.015 12.654 -0.081
0.004 -0.005 -0.037 0.061 -10.339 0.049 -0.081 12.780
0.057 -0.073 12.652 -0.015 0.049 -15.547 0.020 -0.066
0.027 -0.034 -0.015 12.654 -0.081 0.020 -15.549 0.109
-0.005 0.006 0.049 -0.081 12.780 -0.066 0.109 -15.719
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.158 0.072 -0.013 0.064 0.029 -0.005
0.572 0.140 0.147 0.068 -0.013 0.029 0.013 -0.002
0.158 0.147 2.269 -0.022 0.072 0.281 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.121 -0.015 0.286 -0.083
-0.013 -0.013 0.072 -0.121 2.461 0.050 -0.083 0.413
0.064 0.029 0.281 -0.015 0.050 0.039 -0.005 0.014
0.029 0.013 -0.015 0.286 -0.083 -0.005 0.041 -0.023
-0.005 -0.002 0.050 -0.083 0.413 0.014 -0.023 0.077
------------------------ 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 6.21600 973.70620 -112.11723 -59.16624 -34.48798 -583.86964
Hartree 736.39038 1397.60077 703.29610 -59.90607 -16.74770 -424.36636
E(xc) -204.10674 -203.45266 -204.41928 0.06752 -0.01366 -0.29868
Local -1318.43054 -2924.56404 -1187.99386 126.94341 49.16186 996.58787
n-local 17.18743 16.47019 15.94261 0.54774 -0.67963 -0.24864
augment 6.95211 6.48313 8.28639 -0.61928 0.19470 0.43235
Kinetic 745.08329 723.01427 766.42954 -7.86644 2.40670 11.56173
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1750014 -3.2090967 -3.0426759 0.0006299 -0.1657118 -0.2013593
in kB -5.0869152 -5.1415419 -4.8749064 0.0010093 -0.2654998 -0.3226134
external PRESSURE = -5.0344545 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
-----------------------------------------------------------------------------------------------
-.314E+02 0.183E+03 0.614E+02 0.330E+02 -.202E+03 -.700E+02 -.164E+01 0.186E+02 0.865E+01 -.129E-03 -.238E-03 0.290E-03
-.586E+02 -.422E+02 0.136E+03 0.539E+02 0.378E+02 -.150E+03 0.471E+01 0.440E+01 0.146E+02 0.449E-03 0.333E-03 0.461E-04
0.128E+02 0.475E+02 -.126E+03 0.118E+01 -.480E+02 0.133E+03 -.140E+02 0.530E+00 -.754E+01 -.641E-03 -.347E-03 0.296E-04
0.111E+03 -.157E+03 0.249E+02 -.144E+03 0.162E+03 -.434E+02 0.332E+02 -.439E+01 0.185E+02 -.796E-03 0.682E-03 0.238E-03
0.117E+03 0.132E+03 -.180E+01 -.119E+03 -.134E+03 0.148E+01 0.270E+01 0.219E+01 0.316E+00 -.683E-03 -.787E-03 0.334E-04
-.161E+03 0.634E+02 0.177E+02 0.165E+03 -.645E+02 -.172E+02 -.359E+01 0.110E+01 -.574E+00 0.835E-03 -.695E-03 0.320E-03
0.801E+02 -.247E+02 -.147E+03 -.815E+02 0.262E+02 0.150E+03 0.144E+01 -.162E+01 -.281E+01 -.504E-03 0.117E-02 0.237E-04
-.207E+02 -.144E+03 0.436E+02 0.200E+02 0.147E+03 -.437E+02 0.751E+00 -.334E+01 0.120E+00 -.159E-03 0.125E-02 0.248E-04
0.116E+02 0.427E+02 -.252E+02 -.117E+02 -.454E+02 0.269E+02 0.164E+00 0.264E+01 -.177E+01 -.751E-04 -.807E-04 0.132E-04
0.441E+02 0.126E+02 0.285E+02 -.465E+02 -.124E+02 -.304E+02 0.242E+01 -.202E+00 0.202E+01 -.373E-04 -.664E-04 0.753E-04
-.336E+02 0.274E+02 0.326E+02 0.351E+02 -.291E+02 -.349E+02 -.157E+01 0.166E+01 0.226E+01 0.604E-04 -.752E-04 -.101E-04
-.419E+02 0.128E+01 -.315E+02 0.436E+02 -.755E+00 0.340E+02 -.179E+01 -.503E+00 -.252E+01 0.790E-04 -.336E-04 0.441E-04
0.477E+02 0.337E+01 -.206E+02 -.508E+02 -.388E+01 0.211E+02 0.310E+01 0.521E+00 -.505E+00 -.177E-04 0.465E-04 0.148E-04
-.126E+02 -.122E+02 -.465E+02 0.141E+02 0.128E+02 0.491E+02 -.159E+01 -.638E+00 -.264E+01 -.331E-04 0.769E-04 0.497E-04
0.299E+02 -.234E+02 0.229E+02 -.329E+02 0.241E+02 -.236E+02 0.303E+01 -.701E+00 0.633E+00 0.533E-04 0.833E-04 0.148E-04
-.247E+02 -.266E+02 0.285E+02 0.266E+02 0.280E+02 -.305E+02 -.189E+01 -.137E+01 0.208E+01 -.446E-04 0.687E-04 0.105E-04
-.211E+02 -.289E+02 -.245E+02 0.218E+02 0.299E+02 0.272E+02 -.722E+00 -.102E+01 -.271E+01 -.353E-04 0.786E-04 -.233E-04
-.654E+02 -.677E+02 -.183E+01 0.721E+02 0.722E+02 0.133E+01 -.682E+01 -.451E+01 0.481E+00 -.524E-03 -.194E-03 0.542E-04
-----------------------------------------------------------------------------------------------
-.179E+02 -.133E+02 -.286E+02 0.284E-13 0.000E+00 0.129E-13 0.179E+02 0.133E+02 0.286E+02 -.220E-02 0.127E-02 0.125E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67238 2.42925 4.73398 0.012000 0.017462 0.005238
5.52575 4.75637 3.65246 0.009079 -0.000142 0.001299
3.31489 3.79907 6.60151 -0.053657 0.038939 0.037017
2.68188 6.44043 6.21491 0.107662 0.117650 -0.018009
3.28024 2.49525 5.60429 0.003027 0.010958 -0.002848
5.98273 3.32119 4.30216 0.026419 0.022977 -0.017484
2.62480 5.15088 7.24395 0.000201 -0.095984 0.040718
5.31448 6.38665 3.72024 0.055555 -0.016752 -0.004545
3.20246 1.26015 6.42917 -0.000503 -0.000534 -0.001387
2.13380 2.59360 4.65723 -0.005685 0.010765 0.025659
6.70871 2.55447 3.25900 -0.006014 -0.010618 -0.001479
6.83463 3.56785 5.50297 -0.029559 0.019004 -0.020128
1.17737 4.89934 7.47897 0.040307 0.011791 -0.004882
3.38157 5.45637 8.49118 -0.025539 -0.033011 0.000883
3.89756 6.72159 3.41630 -0.018425 -0.005102 -0.036620
6.21740 7.04191 2.73005 0.001011 -0.005611 0.032409
5.64332 6.89398 5.09486 -0.008108 -0.001731 -0.019466
3.50688 6.95683 6.17736 -0.107770 -0.080061 -0.016375
-----------------------------------------------------------------------------------
total drift: 0.001121 0.016336 0.000349
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4189355558 eV
energy without entropy= -90.4341821893 energy(sigma->0) = -90.42401777
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.215
2 1.232 2.978 0.005 4.215
3 1.235 2.976 0.004 4.215
4 1.246 2.943 0.011 4.200
5 0.671 0.957 0.306 1.934
6 0.671 0.956 0.308 1.935
7 0.674 0.961 0.300 1.934
8 0.686 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.153
14 0.152 0.001 0.000 0.153
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 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 160.882
User time (sec): 160.094
System time (sec): 0.788
Elapsed time (sec): 161.073
Maximum memory used (kb): 892580.
Average memory used (kb): N/A
Minor page faults: 163572
Major page faults: 0
Voluntary context switches: 3340