iterations/neb0_image02_iter137_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 02:52:23
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 0.484- 6 1.64 5 1.64
2 0.534 0.480 0.373- 6 1.64 8 1.65
3 0.325 0.369 0.677- 5 1.64 7 1.65
4 0.273 0.626 0.600- 18 0.96 7 1.66
5 0.329 0.241 0.574- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.591 0.337 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.258 0.513 0.720- 14 1.49 13 1.49 3 1.65 4 1.66
8 0.541 0.644 0.371- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.331 0.116 0.655- 5 1.49
10 0.211 0.246 0.482- 5 1.49
11 0.657 0.263 0.320- 6 1.49
12 0.684 0.365 0.544- 6 1.49
13 0.112 0.494 0.740- 7 1.49
14 0.329 0.557 0.843- 7 1.49
15 0.406 0.696 0.339- 8 1.48
16 0.639 0.689 0.268- 8 1.49
17 0.584 0.698 0.504- 8 1.50
18 0.341 0.695 0.606- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466878660 0.243489740 0.484408470
0.533693270 0.479902480 0.373128910
0.325130550 0.368753530 0.677071860
0.273302590 0.626314480 0.600440650
0.329116720 0.241444250 0.573797420
0.590612710 0.337088120 0.430539870
0.257859730 0.512785460 0.720000220
0.540946750 0.644486350 0.370941040
0.330621580 0.116263550 0.654567510
0.211441420 0.246030930 0.482400040
0.656993180 0.263162440 0.319704360
0.683685110 0.364896810 0.543593050
0.111612410 0.493678400 0.740268460
0.328883370 0.556637780 0.843106290
0.405695210 0.696386280 0.338515400
0.639441530 0.688749810 0.267857030
0.583628690 0.697575770 0.504456900
0.340542620 0.694871790 0.606260590
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)
0.46687866 0.24348974 0.48440847
0.53369327 0.47990248 0.37312891
0.32513055 0.36875353 0.67707186
0.27330259 0.62631448 0.60044065
0.32911672 0.24144425 0.57379742
0.59061271 0.33708812 0.43053987
0.25785973 0.51278546 0.72000022
0.54094675 0.64448635 0.37094104
0.33062158 0.11626355 0.65456751
0.21144142 0.24603093 0.48240004
0.65699318 0.26316244 0.31970436
0.68368511 0.36489681 0.54359305
0.11161241 0.49367840 0.74026846
0.32888337 0.55663778 0.84310629
0.40569521 0.69638628 0.33851540
0.63944153 0.68874981 0.26785703
0.58362869 0.69757577 0.50445690
0.34054262 0.69487179 0.60626059
position of ions in cartesian coordinates (Angst):
4.66878660 2.43489740 4.84408470
5.33693270 4.79902480 3.73128910
3.25130550 3.68753530 6.77071860
2.73302590 6.26314480 6.00440650
3.29116720 2.41444250 5.73797420
5.90612710 3.37088120 4.30539870
2.57859730 5.12785460 7.20000220
5.40946750 6.44486350 3.70941040
3.30621580 1.16263550 6.54567510
2.11441420 2.46030930 4.82400040
6.56993180 2.63162440 3.19704360
6.83685110 3.64896810 5.43593050
1.11612410 4.93678400 7.40268460
3.28883370 5.56637780 8.43106290
4.05695210 6.96386280 3.38515400
6.39441530 6.88749810 2.67857030
5.83628690 6.97575770 5.04456900
3.40542620 6.94871790 6.06260590
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4060 (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) : 0.3642650E+03 (-0.1432892E+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 = 881.23314369
-Hartree energ DENC = -2675.68395789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85985381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00200870
eigenvalues EBANDS = -273.86681829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.26503061 eV
energy without entropy = 364.26703931 energy(sigma->0) = 364.26570017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3604907E+03 (-0.3462294E+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 = 881.23314369
-Hartree energ DENC = -2675.68395789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85985381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00252782
eigenvalues EBANDS = -634.36202124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77436418 eV
energy without entropy = 3.77183635 energy(sigma->0) = 3.77352157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9929804E+02 (-0.9896153E+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 = 881.23314369
-Hartree energ DENC = -2675.68395789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85985381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01938368
eigenvalues EBANDS = -733.67691519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52367391 eV
energy without entropy = -95.54305760 energy(sigma->0) = -95.53013514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4689693E+01 (-0.4677963E+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 = 881.23314369
-Hartree energ DENC = -2675.68395789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85985381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02550641
eigenvalues EBANDS = -738.37273105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21336704 eV
energy without entropy = -100.23887345 energy(sigma->0) = -100.22186918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9114791E-01 (-0.9110594E-01)
number of electron 49.9999873 magnetization
augmentation part 2.6741942 magnetization
Broyden mixing:
rms(total) = 0.22207E+01 rms(broyden)= 0.22197E+01
rms(prec ) = 0.27320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2675.68395789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85985381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02507738
eigenvalues EBANDS = -738.46344993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30451495 eV
energy without entropy = -100.32959233 energy(sigma->0) = -100.31287408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8632721E+01 (-0.3100358E+01)
number of electron 49.9999892 magnetization
augmentation part 2.1121136 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11679E+01
rms(prec ) = 0.13017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2778.82809435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62150377
PAW double counting = 3101.73929219 -3040.15441577
entropy T*S EENTRO = 0.02151923
eigenvalues EBANDS = -631.93989412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67179416 eV
energy without entropy = -91.69331339 energy(sigma->0) = -91.67896724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8116464E+00 (-0.1856848E+00)
number of electron 49.9999895 magnetization
augmentation part 2.0236654 magnetization
Broyden mixing:
rms(total) = 0.48350E+00 rms(broyden)= 0.48343E+00
rms(prec ) = 0.59038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
1.1466 1.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2805.16134957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71298615
PAW double counting = 4725.27302919 -4663.80184348
entropy T*S EENTRO = 0.02003512
eigenvalues EBANDS = -606.77130007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86014778 eV
energy without entropy = -90.88018290 energy(sigma->0) = -90.86682615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3823046E+00 (-0.5539643E-01)
number of electron 49.9999895 magnetization
augmentation part 2.0471971 magnetization
Broyden mixing:
rms(total) = 0.16931E+00 rms(broyden)= 0.16930E+00
rms(prec ) = 0.23103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2039 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2820.02734415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93694483
PAW double counting = 5427.02590960 -5365.55583097
entropy T*S EENTRO = 0.01898239
eigenvalues EBANDS = -592.74479976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47784317 eV
energy without entropy = -90.49682556 energy(sigma->0) = -90.48417064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8860231E-01 (-0.1389240E-01)
number of electron 49.9999895 magnetization
augmentation part 2.0506128 magnetization
Broyden mixing:
rms(total) = 0.43225E-01 rms(broyden)= 0.43202E-01
rms(prec ) = 0.86460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
2.3802 1.1073 1.1073 1.5062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2836.23935593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97822354
PAW double counting = 5737.78396508 -5676.37053193
entropy T*S EENTRO = 0.01858915
eigenvalues EBANDS = -577.42842565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38924087 eV
energy without entropy = -90.40783001 energy(sigma->0) = -90.39543725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5775506E-02 (-0.5095537E-02)
number of electron 49.9999895 magnetization
augmentation part 2.0394157 magnetization
Broyden mixing:
rms(total) = 0.33167E-01 rms(broyden)= 0.33153E-01
rms(prec ) = 0.55349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.2493 2.2493 0.9038 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2845.29712301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35691091
PAW double counting = 5773.04186749 -5711.64333760
entropy T*S EENTRO = 0.01812198
eigenvalues EBANDS = -568.72820001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38346536 eV
energy without entropy = -90.40158734 energy(sigma->0) = -90.38950602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3425755E-02 (-0.7432290E-03)
number of electron 49.9999895 magnetization
augmentation part 2.0414428 magnetization
Broyden mixing:
rms(total) = 0.15043E-01 rms(broyden)= 0.15041E-01
rms(prec ) = 0.33995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
2.6813 1.9092 1.0836 1.1049 1.2409 1.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2846.04113776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29885256
PAW double counting = 5721.65979644 -5660.22931910
entropy T*S EENTRO = 0.01808805
eigenvalues EBANDS = -567.96146619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38689112 eV
energy without entropy = -90.40497917 energy(sigma->0) = -90.39292047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3475536E-02 (-0.8755934E-03)
number of electron 49.9999895 magnetization
augmentation part 2.0466093 magnetization
Broyden mixing:
rms(total) = 0.14344E-01 rms(broyden)= 0.14332E-01
rms(prec ) = 0.24792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
2.6379 2.6379 0.9622 1.1372 1.1372 1.0712 1.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2848.49342306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36699076
PAW double counting = 5718.02900217 -5656.58298353
entropy T*S EENTRO = 0.01800291
eigenvalues EBANDS = -565.59625079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39036665 eV
energy without entropy = -90.40836956 energy(sigma->0) = -90.39636762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2596342E-02 (-0.2112715E-03)
number of electron 49.9999895 magnetization
augmentation part 2.0449786 magnetization
Broyden mixing:
rms(total) = 0.83830E-02 rms(broyden)= 0.83812E-02
rms(prec ) = 0.15606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6406
3.2728 2.5693 2.0435 0.9310 1.0878 1.0878 1.0661 1.0661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2849.39983075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35210892
PAW double counting = 5697.62115089 -5636.17280217
entropy T*S EENTRO = 0.01791596
eigenvalues EBANDS = -564.67980072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39296299 eV
energy without entropy = -90.41087896 energy(sigma->0) = -90.39893498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3048794E-02 (-0.1440495E-03)
number of electron 49.9999895 magnetization
augmentation part 2.0435127 magnetization
Broyden mixing:
rms(total) = 0.67073E-02 rms(broyden)= 0.67044E-02
rms(prec ) = 0.10232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
4.3082 2.4074 2.4074 1.1364 1.1364 1.0531 0.8908 0.9677 0.9677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2850.90370531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39159969
PAW double counting = 5709.47329453 -5648.02576568
entropy T*S EENTRO = 0.01780463
eigenvalues EBANDS = -563.21753452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39601179 eV
energy without entropy = -90.41381641 energy(sigma->0) = -90.40194666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2164179E-02 (-0.3967708E-04)
number of electron 49.9999895 magnetization
augmentation part 2.0424744 magnetization
Broyden mixing:
rms(total) = 0.51618E-02 rms(broyden)= 0.51607E-02
rms(prec ) = 0.74758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7701
5.1277 2.6620 2.3595 1.4451 1.0487 1.0487 1.0729 1.0729 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2851.48929733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40823320
PAW double counting = 5714.96330315 -5653.51879377
entropy T*S EENTRO = 0.01779511
eigenvalues EBANDS = -562.64771120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39817597 eV
energy without entropy = -90.41597108 energy(sigma->0) = -90.40410767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1499425E-02 (-0.8765553E-04)
number of electron 49.9999895 magnetization
augmentation part 2.0446073 magnetization
Broyden mixing:
rms(total) = 0.34532E-02 rms(broyden)= 0.34483E-02
rms(prec ) = 0.48558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
5.9343 2.9626 2.6387 1.7944 1.0157 1.0157 1.1431 1.1431 1.1533 0.9300
0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2851.39359204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39090132
PAW double counting = 5708.43507146 -5646.98564094
entropy T*S EENTRO = 0.01781156
eigenvalues EBANDS = -562.73252164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39967539 eV
energy without entropy = -90.41748695 energy(sigma->0) = -90.40561258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8667679E-03 (-0.1476016E-04)
number of electron 49.9999895 magnetization
augmentation part 2.0446337 magnetization
Broyden mixing:
rms(total) = 0.26957E-02 rms(broyden)= 0.26954E-02
rms(prec ) = 0.33758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
6.4615 3.0743 2.4970 2.1282 1.0231 1.0231 1.1451 1.1451 1.0545 0.9091
0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2851.46594521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39075406
PAW double counting = 5710.63694269 -5649.18794396
entropy T*S EENTRO = 0.01779867
eigenvalues EBANDS = -562.66044328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40054216 eV
energy without entropy = -90.41834083 energy(sigma->0) = -90.40647505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2220996E-03 (-0.7255668E-05)
number of electron 49.9999895 magnetization
augmentation part 2.0443797 magnetization
Broyden mixing:
rms(total) = 0.11516E-02 rms(broyden)= 0.11507E-02
rms(prec ) = 0.15189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8965
6.7399 3.1861 2.4258 2.4258 1.0494 1.0494 1.4579 1.2094 1.2094 1.0762
1.0762 0.8742 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2851.42550466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38798336
PAW double counting = 5710.84367815 -5649.39451745
entropy T*S EENTRO = 0.01779009
eigenvalues EBANDS = -562.69848863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40076426 eV
energy without entropy = -90.41855434 energy(sigma->0) = -90.40669429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1771377E-03 (-0.4108508E-05)
number of electron 49.9999895 magnetization
augmentation part 2.0439139 magnetization
Broyden mixing:
rms(total) = 0.59798E-03 rms(broyden)= 0.59698E-03
rms(prec ) = 0.80677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9305
7.2386 4.0478 2.6409 2.3315 1.6847 1.0308 1.0308 1.1216 1.1216 1.0830
1.0830 0.9326 0.8397 0.8397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2851.44129052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38949809
PAW double counting = 5712.63155695 -5651.18296214
entropy T*S EENTRO = 0.01777460
eigenvalues EBANDS = -562.68381326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40094140 eV
energy without entropy = -90.41871599 energy(sigma->0) = -90.40686626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3611657E-04 (-0.5167839E-06)
number of electron 49.9999895 magnetization
augmentation part 2.0438945 magnetization
Broyden mixing:
rms(total) = 0.64822E-03 rms(broyden)= 0.64810E-03
rms(prec ) = 0.79231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8878
7.4536 4.0381 2.6160 2.1877 1.8427 1.0771 1.0771 1.0775 1.0775 1.1280
1.1280 0.9545 0.8998 0.8796 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2851.44457272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38965757
PAW double counting = 5712.83718423 -5651.38863302
entropy T*S EENTRO = 0.01777724
eigenvalues EBANDS = -562.68068568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40097751 eV
energy without entropy = -90.41875475 energy(sigma->0) = -90.40690326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2310177E-04 (-0.6036717E-06)
number of electron 49.9999895 magnetization
augmentation part 2.0438952 magnetization
Broyden mixing:
rms(total) = 0.66231E-03 rms(broyden)= 0.66220E-03
rms(prec ) = 0.83114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9248
7.6327 4.3370 2.6560 2.4708 2.2442 1.4513 1.0270 1.0270 1.0586 1.0586
1.0974 1.0974 0.9519 0.9519 0.8672 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2851.44943351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39022256
PAW double counting = 5712.41793035 -5650.96957655
entropy T*S EENTRO = 0.01778358
eigenvalues EBANDS = -562.67622193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40100061 eV
energy without entropy = -90.41878420 energy(sigma->0) = -90.40692848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2929258E-04 (-0.5045895E-06)
number of electron 49.9999895 magnetization
augmentation part 2.0439251 magnetization
Broyden mixing:
rms(total) = 0.32998E-03 rms(broyden)= 0.32992E-03
rms(prec ) = 0.41923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9443
7.7853 4.6759 2.8000 2.8000 2.1809 1.8122 1.0389 1.0389 1.0505 1.0505
1.1268 1.1268 0.9831 0.9831 0.8693 0.8693 0.8604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2851.43306284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38949280
PAW double counting = 5711.49914143 -5650.05066004
entropy T*S EENTRO = 0.01778596
eigenvalues EBANDS = -562.69202208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40102991 eV
energy without entropy = -90.41881586 energy(sigma->0) = -90.40695856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4163823E-05 (-0.7856889E-06)
number of electron 49.9999895 magnetization
augmentation part 2.0439251 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.23314369
-Hartree energ DENC = -2851.41839622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38859747
PAW double counting = 5711.18556969 -5649.73681234
entropy T*S EENTRO = 0.01778298
eigenvalues EBANDS = -562.70607053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40103407 eV
energy without entropy = -90.41881705 energy(sigma->0) = -90.40696173
--------------------------------------------------------------------------------------------------------
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 -79.6607 2 -79.6521 3 -79.6515 4 -79.6504 5 -93.1013
6 -93.0940 7 -93.0097 8 -92.7816 9 -39.6314 10 -39.6343
11 -39.6389 12 -39.6108 13 -39.5931 14 -39.6539 15 -39.7229
16 -39.7073 17 -39.8059 18 -44.0954
E-fermi : -5.7668 XC(G=0): -2.6581 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2211 2.00000
2 -24.0042 2.00000
3 -23.6518 2.00000
4 -23.3269 2.00000
5 -14.0607 2.00000
6 -13.4060 2.00000
7 -12.6243 2.00000
8 -11.5894 2.00000
9 -10.5288 2.00000
10 -9.7847 2.00000
11 -9.4317 2.00000
12 -9.3213 2.00000
13 -8.9672 2.00000
14 -8.5890 2.00000
15 -8.4718 2.00000
16 -8.1871 2.00000
17 -7.8751 2.00000
18 -7.6195 2.00000
19 -7.1031 2.00000
20 -6.8696 2.00000
21 -6.7358 2.00000
22 -6.4985 2.00000
23 -6.4014 2.00007
24 -6.1468 2.02180
25 -5.9256 1.97697
26 -0.0104 0.00000
27 0.0725 0.00000
28 0.5625 0.00000
29 0.6241 0.00000
30 0.7116 0.00000
31 1.1453 0.00000
32 1.3931 0.00000
33 1.5216 0.00000
34 1.5757 0.00000
35 1.7366 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2217 2.00000
2 -24.0047 2.00000
3 -23.6522 2.00000
4 -23.3274 2.00000
5 -14.0609 2.00000
6 -13.4063 2.00000
7 -12.6248 2.00000
8 -11.5897 2.00000
9 -10.5283 2.00000
10 -9.7848 2.00000
11 -9.4341 2.00000
12 -9.3218 2.00000
13 -8.9670 2.00000
14 -8.5896 2.00000
15 -8.4715 2.00000
16 -8.1870 2.00000
17 -7.8760 2.00000
18 -7.6200 2.00000
19 -7.1059 2.00000
20 -6.8708 2.00000
21 -6.7368 2.00000
22 -6.4992 2.00000
23 -6.4036 2.00006
24 -6.1412 2.02366
25 -5.9310 1.99055
26 0.0828 0.00000
27 0.1121 0.00000
28 0.5376 0.00000
29 0.6675 0.00000
30 0.7572 0.00000
31 0.9116 0.00000
32 1.2929 0.00000
33 1.4390 0.00000
34 1.6581 0.00000
35 1.7362 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2217 2.00000
2 -24.0047 2.00000
3 -23.6523 2.00000
4 -23.3274 2.00000
5 -14.0604 2.00000
6 -13.4060 2.00000
7 -12.6264 2.00000
8 -11.5901 2.00000
9 -10.5258 2.00000
10 -9.7847 2.00000
11 -9.4320 2.00000
12 -9.3253 2.00000
13 -8.9669 2.00000
14 -8.5887 2.00000
15 -8.4745 2.00000
16 -8.1890 2.00000
17 -7.8775 2.00000
18 -7.6187 2.00000
19 -7.1032 2.00000
20 -6.8696 2.00000
21 -6.7341 2.00000
22 -6.5043 2.00000
23 -6.3998 2.00007
24 -6.1471 2.02169
25 -5.9208 1.96388
26 0.0076 0.00000
27 0.0975 0.00000
28 0.5110 0.00000
29 0.6354 0.00000
30 0.9368 0.00000
31 1.0072 0.00000
32 1.0836 0.00000
33 1.5110 0.00000
34 1.5910 0.00000
35 1.6676 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2216 2.00000
2 -24.0048 2.00000
3 -23.6521 2.00000
4 -23.3274 2.00000
5 -14.0610 2.00000
6 -13.4061 2.00000
7 -12.6248 2.00000
8 -11.5900 2.00000
9 -10.5287 2.00000
10 -9.7854 2.00000
11 -9.4330 2.00000
12 -9.3218 2.00000
13 -8.9671 2.00000
14 -8.5888 2.00000
15 -8.4722 2.00000
16 -8.1877 2.00000
17 -7.8760 2.00000
18 -7.6204 2.00000
19 -7.1053 2.00000
20 -6.8677 2.00000
21 -6.7365 2.00000
22 -6.4995 2.00000
23 -6.4030 2.00007
24 -6.1474 2.02158
25 -5.9268 1.98010
26 0.0732 0.00000
27 0.1176 0.00000
28 0.5073 0.00000
29 0.6573 0.00000
30 0.7291 0.00000
31 1.0377 0.00000
32 1.2147 0.00000
33 1.4738 0.00000
34 1.6339 0.00000
35 1.6503 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2216 2.00000
2 -24.0048 2.00000
3 -23.6523 2.00000
4 -23.3273 2.00000
5 -14.0604 2.00000
6 -13.4060 2.00000
7 -12.6265 2.00000
8 -11.5898 2.00000
9 -10.5250 2.00000
10 -9.7844 2.00000
11 -9.4340 2.00000
12 -9.3251 2.00000
13 -8.9663 2.00000
14 -8.5887 2.00000
15 -8.4740 2.00000
16 -8.1884 2.00000
17 -7.8778 2.00000
18 -7.6183 2.00000
19 -7.1051 2.00000
20 -6.8702 2.00000
21 -6.7341 2.00000
22 -6.5045 2.00000
23 -6.4014 2.00007
24 -6.1406 2.02384
25 -5.9254 1.97651
26 0.0746 0.00000
27 0.1265 0.00000
28 0.5700 0.00000
29 0.6819 0.00000
30 0.8194 0.00000
31 1.0255 0.00000
32 1.1736 0.00000
33 1.3116 0.00000
34 1.5122 0.00000
35 1.6155 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2216 2.00000
2 -24.0047 2.00000
3 -23.6521 2.00000
4 -23.3275 2.00000
5 -14.0604 2.00000
6 -13.4058 2.00000
7 -12.6265 2.00000
8 -11.5902 2.00000
9 -10.5253 2.00000
10 -9.7851 2.00000
11 -9.4327 2.00000
12 -9.3252 2.00000
13 -8.9662 2.00000
14 -8.5881 2.00000
15 -8.4746 2.00000
16 -8.1891 2.00000
17 -7.8778 2.00000
18 -7.6186 2.00000
19 -7.1045 2.00000
20 -6.8673 2.00000
21 -6.7337 2.00000
22 -6.5049 2.00000
23 -6.4010 2.00007
24 -6.1472 2.02166
25 -5.9209 1.96417
26 0.0645 0.00000
27 0.1364 0.00000
28 0.5177 0.00000
29 0.6804 0.00000
30 0.8171 0.00000
31 1.0338 0.00000
32 1.1684 0.00000
33 1.3370 0.00000
34 1.5202 0.00000
35 1.6723 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2216 2.00000
2 -24.0047 2.00000
3 -23.6521 2.00000
4 -23.3275 2.00000
5 -14.0609 2.00000
6 -13.4061 2.00000
7 -12.6249 2.00000
8 -11.5899 2.00000
9 -10.5279 2.00000
10 -9.7851 2.00000
11 -9.4347 2.00000
12 -9.3217 2.00000
13 -8.9664 2.00000
14 -8.5886 2.00000
15 -8.4715 2.00000
16 -8.1872 2.00000
17 -7.8764 2.00000
18 -7.6203 2.00000
19 -7.1074 2.00000
20 -6.8684 2.00000
21 -6.7366 2.00000
22 -6.4999 2.00000
23 -6.4044 2.00006
24 -6.1411 2.02369
25 -5.9310 1.99045
26 0.0910 0.00000
27 0.1949 0.00000
28 0.5891 0.00000
29 0.6555 0.00000
30 0.8031 0.00000
31 0.9704 0.00000
32 1.2334 0.00000
33 1.3203 0.00000
34 1.4576 0.00000
35 1.6486 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2212 2.00000
2 -24.0043 2.00000
3 -23.6517 2.00000
4 -23.3270 2.00000
5 -14.0602 2.00000
6 -13.4057 2.00000
7 -12.6263 2.00000
8 -11.5897 2.00000
9 -10.5243 2.00000
10 -9.7845 2.00000
11 -9.4342 2.00000
12 -9.3248 2.00000
13 -8.9652 2.00000
14 -8.5875 2.00000
15 -8.4735 2.00000
16 -8.1881 2.00000
17 -7.8779 2.00000
18 -7.6178 2.00000
19 -7.1060 2.00000
20 -6.8674 2.00000
21 -6.7331 2.00000
22 -6.5049 2.00000
23 -6.4017 2.00007
24 -6.1401 2.02403
25 -5.9248 1.97487
26 0.1312 0.00000
27 0.1532 0.00000
28 0.5614 0.00000
29 0.6435 0.00000
30 0.9184 0.00000
31 1.1053 0.00000
32 1.1591 0.00000
33 1.3095 0.00000
34 1.4511 0.00000
35 1.6076 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
13.675 -16.756 -0.044 -0.017 0.007 0.055 0.021 -0.009
-16.756 20.560 0.055 0.022 -0.009 -0.070 -0.027 0.011
-0.044 0.055 -10.246 0.018 -0.040 12.656 -0.024 0.054
-0.017 0.022 0.018 -10.250 0.065 -0.024 12.662 -0.087
0.007 -0.009 -0.040 0.065 -10.332 0.054 -0.087 12.771
0.055 -0.070 12.656 -0.024 0.054 -15.552 0.032 -0.072
0.021 -0.027 -0.024 12.662 -0.087 0.032 -15.559 0.116
-0.009 0.011 0.054 -0.087 12.771 -0.072 0.116 -15.707
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.152 0.058 -0.023 0.061 0.024 -0.009
0.574 0.140 0.141 0.054 -0.022 0.028 0.011 -0.004
0.152 0.141 2.277 -0.035 0.080 0.285 -0.024 0.055
0.058 0.054 -0.035 2.297 -0.129 -0.024 0.292 -0.089
-0.023 -0.022 0.080 -0.129 2.446 0.055 -0.089 0.402
0.061 0.028 0.285 -0.024 0.055 0.040 -0.007 0.016
0.024 0.011 -0.024 0.292 -0.089 -0.007 0.043 -0.025
-0.009 -0.004 0.055 -0.089 0.402 0.016 -0.025 0.074
------------------------ 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 -30.09491 1004.11401 -92.78805 -30.96092 -96.47054 -592.98253
Hartree 725.24697 1412.23516 713.96850 -50.98037 -59.73011 -432.46511
E(xc) -204.25667 -203.40419 -204.41445 0.14663 -0.07490 -0.27609
Local -1277.49530 -2964.34132 -1216.36904 93.27126 153.36709 1015.30926
n-local 16.97489 16.38687 15.73184 0.32463 -0.26187 -0.29411
augment 7.38750 6.19430 8.23741 -0.75492 0.15177 0.33825
Kinetic 751.72514 718.18997 765.07862 -10.88654 3.12744 10.38803
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9793293 -3.0921420 -3.0221203 0.1597690 0.1088866 0.0176959
in kB -4.7734139 -4.9541597 -4.8419726 0.2559783 0.1744557 0.0283520
external PRESSURE = -4.8565154 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
-----------------------------------------------------------------------------------------------
-.416E+02 0.180E+03 0.544E+02 0.444E+02 -.198E+03 -.614E+02 -.277E+01 0.179E+02 0.688E+01 -.134E-03 -.116E-03 0.472E-03
-.305E+02 -.404E+02 0.131E+03 0.177E+02 0.359E+02 -.142E+03 0.128E+02 0.451E+01 0.111E+02 0.132E-02 0.487E-03 0.794E-03
0.174E+02 0.575E+02 -.149E+03 -.512E+01 -.602E+02 0.162E+03 -.123E+02 0.286E+01 -.124E+02 -.399E-03 -.374E-03 -.497E-05
0.105E+03 -.141E+03 0.465E+02 -.131E+03 0.134E+03 -.722E+02 0.261E+02 0.643E+01 0.257E+02 -.512E-03 0.423E-03 0.230E-03
0.108E+03 0.138E+03 -.419E+01 -.111E+03 -.141E+03 0.404E+01 0.272E+01 0.214E+01 0.165E+00 -.789E-03 -.526E-03 0.382E-03
-.162E+03 0.608E+02 0.305E+02 0.166E+03 -.613E+02 -.301E+02 -.373E+01 0.565E+00 -.378E+00 0.142E-02 -.140E-02 0.637E-03
0.867E+02 -.423E+02 -.143E+03 -.882E+02 0.440E+02 0.146E+03 0.146E+01 -.165E+01 -.298E+01 -.274E-03 0.674E-03 -.106E-03
-.394E+02 -.144E+03 0.471E+02 0.393E+02 0.147E+03 -.474E+02 0.127E+00 -.340E+01 0.296E+00 0.134E-03 0.223E-02 0.475E-04
0.833E+01 0.434E+02 -.253E+02 -.829E+01 -.460E+02 0.270E+02 -.353E-01 0.265E+01 -.172E+01 -.737E-04 -.448E-04 0.139E-04
0.444E+02 0.150E+02 0.271E+02 -.469E+02 -.149E+02 -.291E+02 0.248E+01 -.921E-01 0.194E+01 -.258E-04 -.562E-04 0.101E-03
-.318E+02 0.263E+02 0.352E+02 0.332E+02 -.279E+02 -.375E+02 -.142E+01 0.158E+01 0.238E+01 0.874E-04 -.933E-04 0.774E-05
-.438E+02 0.205E+00 -.289E+02 0.458E+02 0.354E+00 0.313E+02 -.196E+01 -.581E+00 -.239E+01 0.807E-04 -.432E-04 0.409E-04
0.484E+02 0.375E+00 -.194E+02 -.515E+02 -.776E+00 0.198E+02 0.312E+01 0.388E+00 -.434E+00 0.359E-05 0.194E-04 0.138E-04
-.109E+02 -.170E+02 -.462E+02 0.124E+02 0.180E+02 0.488E+02 -.151E+01 -.909E+00 -.263E+01 -.371E-04 0.491E-04 0.674E-05
0.265E+02 -.275E+02 0.229E+02 -.294E+02 0.287E+02 -.236E+02 0.291E+01 -.108E+01 0.690E+00 0.503E-04 0.109E-03 0.241E-04
-.277E+02 -.223E+02 0.297E+02 0.298E+02 0.232E+02 -.318E+02 -.205E+01 -.917E+00 0.215E+01 -.211E-04 0.985E-04 0.166E-04
-.231E+02 -.286E+02 -.245E+02 0.239E+02 0.296E+02 0.271E+02 -.908E+00 -.108E+01 -.268E+01 -.207E-04 0.850E-04 -.133E-04
-.529E+02 -.828E+02 -.875E+01 0.591E+02 0.892E+02 0.913E+01 -.588E+01 -.622E+01 -.304E+00 -.313E-03 -.212E-03 0.113E-04
-----------------------------------------------------------------------------------------------
-.192E+02 -.231E+02 -.255E+02 0.995E-13 -.853E-13 0.746E-13 0.192E+02 0.231E+02 0.255E+02 0.494E-03 0.132E-02 0.267E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66879 2.43490 4.84408 0.005573 0.025268 -0.042849
5.33693 4.79902 3.73129 0.050806 -0.033391 -0.015791
3.25131 3.68754 6.77072 -0.034155 0.087610 0.022429
2.73303 6.26314 6.00441 -0.355101 -0.293274 0.020243
3.29117 2.41444 5.73797 0.015979 -0.070954 0.011844
5.90613 3.37088 4.30540 -0.023888 0.034222 0.002902
2.57860 5.12785 7.20000 0.005209 0.031379 -0.050015
5.40947 6.44486 3.70941 0.036971 -0.083197 -0.048099
3.30622 1.16264 6.54568 -0.002338 0.031435 -0.031831
2.11441 2.46031 4.82400 0.019573 0.001933 -0.004278
6.56993 2.63162 3.19704 -0.031737 0.017728 0.045925
6.83685 3.64897 5.43593 0.033094 -0.023257 0.003098
1.11612 4.93678 7.40268 0.054693 -0.014602 -0.013729
3.28883 5.56638 8.43106 -0.017154 0.030418 0.038179
4.05695 6.96386 3.38515 -0.040180 0.063394 -0.040108
6.39442 6.88750 2.67857 -0.008899 0.014893 0.024621
5.83629 6.97576 5.04457 -0.015907 -0.020468 0.000923
3.40543 6.94872 6.06261 0.307460 0.200863 0.076536
-----------------------------------------------------------------------------------
total drift: -0.001755 0.025690 0.005238
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4010340708 eV
energy without entropy= -90.4188170484 energy(sigma->0) = -90.40696173
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.233 2.976 0.005 4.214
3 1.236 2.975 0.005 4.216
4 1.243 2.953 0.010 4.206
5 0.671 0.957 0.308 1.935
6 0.670 0.956 0.307 1.934
7 0.673 0.959 0.298 1.930
8 0.687 0.978 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.307
User time (sec): 160.975
System time (sec): 1.332
Elapsed time (sec): 162.585
Maximum memory used (kb): 891528.
Average memory used (kb): N/A
Minor page faults: 161053
Major page faults: 0
Voluntary context switches: 3939