iterations/neb0_image05_iter203_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:57:53
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 0.473 0.243 0.489- 6 1.64 5 1.64
2 0.557 0.498 0.496- 6 1.64 8 1.65
3 0.283 0.363 0.641- 5 1.63 7 1.65
4 0.194 0.596 0.525- 18 0.96 7 1.66
5 0.327 0.227 0.563- 9 1.48 10 1.48 3 1.63 1 1.64
6 0.601 0.343 0.467- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.246 0.522 0.664- 13 1.49 14 1.50 3 1.65 4 1.66
8 0.561 0.654 0.442- 17 1.49 16 1.49 15 1.50 2 1.65
9 0.338 0.117 0.661- 5 1.48
10 0.226 0.194 0.460- 5 1.48
11 0.645 0.334 0.325- 6 1.49
12 0.710 0.308 0.563- 6 1.49
13 0.134 0.523 0.762- 7 1.49
14 0.368 0.596 0.709- 7 1.50
15 0.474 0.732 0.535- 8 1.50
16 0.510 0.665 0.302- 8 1.49
17 0.701 0.705 0.445- 8 1.49
18 0.260 0.653 0.484- 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)
0.473414360 0.242826190 0.488981160
0.556949380 0.498459260 0.495832770
0.282809770 0.363235400 0.640738980
0.193791900 0.596203600 0.524858940
0.327421210 0.227050100 0.562575740
0.601493150 0.342903040 0.466857680
0.245994340 0.521939920 0.663823140
0.561376990 0.654095560 0.442063520
0.338363720 0.116901530 0.661320500
0.225689870 0.193657650 0.459687960
0.645438990 0.333720780 0.325100860
0.709530050 0.308083780 0.563351950
0.134196330 0.522593280 0.761710300
0.368244150 0.595782530 0.708590320
0.473794100 0.732460180 0.534971990
0.510435500 0.664718710 0.301983310
0.700931200 0.705383070 0.444840650
0.260211000 0.652503410 0.483768430
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)
0.47341436 0.24282619 0.48898116
0.55694938 0.49845926 0.49583277
0.28280977 0.36323540 0.64073898
0.19379190 0.59620360 0.52485894
0.32742121 0.22705010 0.56257574
0.60149315 0.34290304 0.46685768
0.24599434 0.52193992 0.66382314
0.56137699 0.65409556 0.44206352
0.33836372 0.11690153 0.66132050
0.22568987 0.19365765 0.45968796
0.64543899 0.33372078 0.32510086
0.70953005 0.30808378 0.56335195
0.13419633 0.52259328 0.76171030
0.36824415 0.59578253 0.70859032
0.47379410 0.73246018 0.53497199
0.51043550 0.66471871 0.30198331
0.70093120 0.70538307 0.44484065
0.26021100 0.65250341 0.48376843
position of ions in cartesian coordinates (Angst):
4.73414360 2.42826190 4.88981160
5.56949380 4.98459260 4.95832770
2.82809770 3.63235400 6.40738980
1.93791900 5.96203600 5.24858940
3.27421210 2.27050100 5.62575740
6.01493150 3.42903040 4.66857680
2.45994340 5.21939920 6.63823140
5.61376990 6.54095560 4.42063520
3.38363720 1.16901530 6.61320500
2.25689870 1.93657650 4.59687960
6.45438990 3.33720780 3.25100860
7.09530050 3.08083780 5.63351950
1.34196330 5.22593280 7.61710300
3.68244150 5.95782530 7.08590320
4.73794100 7.32460180 5.34971990
5.10435500 6.64718710 3.01983310
7.00931200 7.05383070 4.44840650
2.60211000 6.52503410 4.83768430
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1339
Maximum index for augmentation-charges 4063 (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) : 0.3689926E+03 (-0.1430528E+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 = 951.98838828
-Hartree energ DENC = -2745.74041225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01011429
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00447810
eigenvalues EBANDS = -269.98587732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.99255289 eV
energy without entropy = 368.99703099 energy(sigma->0) = 368.99404559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3646447E+03 (-0.3510248E+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 = 951.98838828
-Hartree energ DENC = -2745.74041225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01011429
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00704018
eigenvalues EBANDS = -634.64211581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.34783268 eV
energy without entropy = 4.34079250 energy(sigma->0) = 4.34548596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9981914E+02 (-0.9948596E+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 = 951.98838828
-Hartree energ DENC = -2745.74041225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01011429
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01711493
eigenvalues EBANDS = -734.47133053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47130730 eV
energy without entropy = -95.48842222 energy(sigma->0) = -95.47701227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4601200E+01 (-0.4590637E+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 = 951.98838828
-Hartree energ DENC = -2745.74041225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01011429
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02314200
eigenvalues EBANDS = -739.07855769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07250738 eV
energy without entropy = -100.09564938 energy(sigma->0) = -100.08022138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.9129795E-01 (-0.9125459E-01)
number of electron 49.9999885 magnetization
augmentation part 2.6708103 magnetization
Broyden mixing:
rms(total) = 0.22208E+01 rms(broyden)= 0.22198E+01
rms(prec ) = 0.27292E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2745.74041225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01011429
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02285176
eigenvalues EBANDS = -739.16956540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16380533 eV
energy without entropy = -100.18665709 energy(sigma->0) = -100.17142258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8576622E+01 (-0.3086302E+01)
number of electron 49.9999902 magnetization
augmentation part 2.1109981 magnetization
Broyden mixing:
rms(total) = 0.11694E+01 rms(broyden)= 0.11691E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2848.18304079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74425190
PAW double counting = 3104.68166842 -3043.08944920
entropy T*S EENTRO = 0.02294444
eigenvalues EBANDS = -633.38709715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58718289 eV
energy without entropy = -91.61012734 energy(sigma->0) = -91.59483104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8024967E+00 (-0.1827340E+00)
number of electron 49.9999903 magnetization
augmentation part 2.0230085 magnetization
Broyden mixing:
rms(total) = 0.48242E+00 rms(broyden)= 0.48235E+00
rms(prec ) = 0.58785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
1.1386 1.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2874.34555811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.82420699
PAW double counting = 4731.09344972 -4669.61304271
entropy T*S EENTRO = 0.02107322
eigenvalues EBANDS = -608.38835483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78468624 eV
energy without entropy = -90.80575946 energy(sigma->0) = -90.79171065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3735221E+00 (-0.5299708E-01)
number of electron 49.9999903 magnetization
augmentation part 2.0459066 magnetization
Broyden mixing:
rms(total) = 0.16934E+00 rms(broyden)= 0.16932E+00
rms(prec ) = 0.23029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2079 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2889.25210982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03850478
PAW double counting = 5439.17076757 -5377.69573385
entropy T*S EENTRO = 0.01766741
eigenvalues EBANDS = -594.31379971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41116415 eV
energy without entropy = -90.42883155 energy(sigma->0) = -90.41705328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8681498E-01 (-0.1398466E-01)
number of electron 49.9999903 magnetization
augmentation part 2.0491206 magnetization
Broyden mixing:
rms(total) = 0.43702E-01 rms(broyden)= 0.43678E-01
rms(prec ) = 0.86496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
2.3563 1.1092 1.1092 1.4818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2905.35501912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06575192
PAW double counting = 5756.13377228 -5694.71872001
entropy T*S EENTRO = 0.01681241
eigenvalues EBANDS = -579.09048611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32434916 eV
energy without entropy = -90.34116157 energy(sigma->0) = -90.32995330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6854546E-02 (-0.4428315E-02)
number of electron 49.9999904 magnetization
augmentation part 2.0385758 magnetization
Broyden mixing:
rms(total) = 0.31272E-01 rms(broyden)= 0.31257E-01
rms(prec ) = 0.54698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
2.2615 2.2615 0.9353 1.1342 1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2914.02047539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42015753
PAW double counting = 5787.98018162 -5726.57851989
entropy T*S EENTRO = 0.01734534
eigenvalues EBANDS = -570.75972330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31749461 eV
energy without entropy = -90.33483995 energy(sigma->0) = -90.32327639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3244311E-02 (-0.7194278E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0409678 magnetization
Broyden mixing:
rms(total) = 0.13906E-01 rms(broyden)= 0.13903E-01
rms(prec ) = 0.33730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
2.6488 1.9467 1.0455 1.1542 1.2371 1.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2915.19860570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37793948
PAW double counting = 5738.54389882 -5677.10906503
entropy T*S EENTRO = 0.01762777
eigenvalues EBANDS = -569.57607374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32073893 eV
energy without entropy = -90.33836669 energy(sigma->0) = -90.32661485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2553971E-02 (-0.6139082E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0442834 magnetization
Broyden mixing:
rms(total) = 0.11569E-01 rms(broyden)= 0.11559E-01
rms(prec ) = 0.23325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
2.6779 2.5413 0.9494 1.1226 1.1226 1.1273 1.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2917.85460208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45871815
PAW double counting = 5738.45391431 -5677.00887411
entropy T*S EENTRO = 0.01758449
eigenvalues EBANDS = -567.01357314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32329290 eV
energy without entropy = -90.34087739 energy(sigma->0) = -90.32915439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2800718E-02 (-0.1205966E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0436794 magnetization
Broyden mixing:
rms(total) = 0.77531E-02 rms(broyden)= 0.77523E-02
rms(prec ) = 0.15201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6868
3.5494 2.5598 1.9838 0.9241 1.0920 1.0920 1.1467 1.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2918.97480467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44785598
PAW double counting = 5716.64742411 -5655.19729266
entropy T*S EENTRO = 0.01794972
eigenvalues EBANDS = -565.89076558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32609361 eV
energy without entropy = -90.34404333 energy(sigma->0) = -90.33207685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3365729E-02 (-0.1720879E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0422182 magnetization
Broyden mixing:
rms(total) = 0.63386E-02 rms(broyden)= 0.63351E-02
rms(prec ) = 0.98019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7406
4.4631 2.5369 2.3780 1.0404 1.0404 1.1522 1.1522 1.0139 0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2920.52207973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48108665
PAW double counting = 5727.34448918 -5665.89475962
entropy T*S EENTRO = 0.01831893
eigenvalues EBANDS = -564.38005423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32945934 eV
energy without entropy = -90.34777827 energy(sigma->0) = -90.33556565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2263926E-02 (-0.5231259E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0414183 magnetization
Broyden mixing:
rms(total) = 0.36913E-02 rms(broyden)= 0.36895E-02
rms(prec ) = 0.58350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7802
5.1887 2.6910 2.2667 1.0985 1.0985 1.4177 1.0882 1.0882 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2921.01780390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49289274
PAW double counting = 5730.40071782 -5668.95356296
entropy T*S EENTRO = 0.01836754
eigenvalues EBANDS = -563.89587398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33172327 eV
energy without entropy = -90.35009080 energy(sigma->0) = -90.33784578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1692976E-02 (-0.7349387E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0430926 magnetization
Broyden mixing:
rms(total) = 0.41466E-02 rms(broyden)= 0.41431E-02
rms(prec ) = 0.56303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8650
6.0102 3.0807 2.4976 1.7662 0.9971 0.9971 1.1205 1.1205 1.0213 1.0213
0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2920.89865101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47553716
PAW double counting = 5724.75348907 -5663.30184829
entropy T*S EENTRO = 0.01843714
eigenvalues EBANDS = -564.00391980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33341625 eV
energy without entropy = -90.35185339 energy(sigma->0) = -90.33956196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.7986793E-03 (-0.1820173E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0429972 magnetization
Broyden mixing:
rms(total) = 0.24408E-02 rms(broyden)= 0.24403E-02
rms(prec ) = 0.31384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7871
6.3203 2.9875 2.4399 1.8965 0.9555 0.9555 1.1037 1.1037 1.0438 1.0438
0.9287 0.6663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2921.00265847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47694104
PAW double counting = 5727.43299389 -5665.98207819
entropy T*S EENTRO = 0.01858463
eigenvalues EBANDS = -563.90153729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33421492 eV
energy without entropy = -90.35279956 energy(sigma->0) = -90.34040980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9286723E-04 (-0.5356749E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0427290 magnetization
Broyden mixing:
rms(total) = 0.12829E-02 rms(broyden)= 0.12823E-02
rms(prec ) = 0.18039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8148
6.6882 3.1742 2.5264 2.0453 1.1027 1.1027 1.0929 1.0929 0.9319 0.9937
0.9937 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2921.00542089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47722676
PAW double counting = 5727.91393634 -5666.46336281
entropy T*S EENTRO = 0.01858098
eigenvalues EBANDS = -563.89880765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33430779 eV
energy without entropy = -90.35288877 energy(sigma->0) = -90.34050145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2935097E-03 (-0.5226770E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0424138 magnetization
Broyden mixing:
rms(total) = 0.76667E-03 rms(broyden)= 0.76574E-03
rms(prec ) = 0.10652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8719
7.4524 3.7253 2.5772 2.2070 1.4699 0.9326 0.9326 1.0340 1.0340 1.0877
1.0877 0.9766 0.8445 0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2921.01620208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47762684
PAW double counting = 5729.19654488 -5667.74635047
entropy T*S EENTRO = 0.01858443
eigenvalues EBANDS = -563.88834438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33460130 eV
energy without entropy = -90.35318573 energy(sigma->0) = -90.34079611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1103430E-03 (-0.9082764E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0424402 magnetization
Broyden mixing:
rms(total) = 0.54211E-03 rms(broyden)= 0.54204E-03
rms(prec ) = 0.73825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8850
7.5374 4.0892 2.7063 2.3922 1.7802 0.9199 0.9199 1.0344 1.0344 1.0506
1.0506 1.0197 1.0197 0.9223 0.7985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2920.98567856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47594928
PAW double counting = 5728.76573244 -5667.31517856
entropy T*S EENTRO = 0.01859573
eigenvalues EBANDS = -563.91767145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33471164 eV
energy without entropy = -90.35330737 energy(sigma->0) = -90.34091022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.5352578E-04 (-0.9767757E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0425398 magnetization
Broyden mixing:
rms(total) = 0.28925E-03 rms(broyden)= 0.28903E-03
rms(prec ) = 0.38038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9262
7.8334 4.5205 2.7955 2.4826 1.8044 0.9525 0.9525 1.0928 1.0928 1.2056
1.2056 1.2464 0.9625 0.8886 0.8918 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2920.96090611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47505276
PAW double counting = 5728.42975195 -5666.97897601
entropy T*S EENTRO = 0.01861885
eigenvalues EBANDS = -563.94184609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33476517 eV
energy without entropy = -90.35338402 energy(sigma->0) = -90.34097145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1972321E-04 (-0.4603261E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0425213 magnetization
Broyden mixing:
rms(total) = 0.23764E-03 rms(broyden)= 0.23746E-03
rms(prec ) = 0.30199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
7.9367 4.5773 2.7043 2.7043 1.9617 1.6732 0.9581 0.9581 1.1018 1.1018
1.1119 1.1119 0.9123 0.9123 0.8554 0.8940 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2920.96622829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47555777
PAW double counting = 5728.46142544 -5667.01095988
entropy T*S EENTRO = 0.01864945
eigenvalues EBANDS = -563.93676886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33478489 eV
energy without entropy = -90.35343434 energy(sigma->0) = -90.34100138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3513183E-05 (-0.1071389E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0425213 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.98838828
-Hartree energ DENC = -2920.96832807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47559101
PAW double counting = 5728.22314396 -5666.77274819
entropy T*S EENTRO = 0.01865159
eigenvalues EBANDS = -563.93463818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33478841 eV
energy without entropy = -90.35343999 energy(sigma->0) = -90.34100560
--------------------------------------------------------------------------------------------------------
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 -79.7401 2 -79.7768 3 -79.5874 4 -79.5384 5 -93.0708
6 -93.1890 7 -92.9087 8 -92.9370 9 -39.6123 10 -39.6060
11 -39.7302 12 -39.7143 13 -39.5215 14 -39.4801 15 -39.9937
16 -39.8934 17 -39.8784 18 -43.9756
E-fermi : -5.7439 XC(G=0): -2.6293 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2216 2.00000
2 -24.0350 2.00000
3 -23.6869 2.00000
4 -23.3478 2.00000
5 -14.0915 2.00000
6 -13.4669 2.00000
7 -12.5262 2.00000
8 -11.5287 2.00000
9 -10.6154 2.00000
10 -9.7604 2.00000
11 -9.6877 2.00000
12 -9.2792 2.00000
13 -8.8633 2.00000
14 -8.8097 2.00000
15 -8.4619 2.00000
16 -8.0265 2.00000
17 -7.9294 2.00000
18 -7.7924 2.00000
19 -7.2016 2.00000
20 -6.9586 2.00000
21 -6.6918 2.00000
22 -6.6096 2.00000
23 -6.3503 2.00016
24 -6.1107 2.02632
25 -5.9010 1.97263
26 -0.1253 0.00000
27 0.0990 0.00000
28 0.3767 0.00000
29 0.6441 0.00000
30 0.7372 0.00000
31 1.3363 0.00000
32 1.3690 0.00000
33 1.5477 0.00000
34 1.5649 0.00000
35 1.8369 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2221 2.00000
2 -24.0355 2.00000
3 -23.6874 2.00000
4 -23.3484 2.00000
5 -14.0917 2.00000
6 -13.4673 2.00000
7 -12.5268 2.00000
8 -11.5285 2.00000
9 -10.6162 2.00000
10 -9.7599 2.00000
11 -9.6868 2.00000
12 -9.2803 2.00000
13 -8.8662 2.00000
14 -8.8104 2.00000
15 -8.4623 2.00000
16 -8.0290 2.00000
17 -7.9274 2.00000
18 -7.7905 2.00000
19 -7.2037 2.00000
20 -6.9609 2.00000
21 -6.6947 2.00000
22 -6.6090 2.00000
23 -6.3514 2.00015
24 -6.1104 2.02640
25 -5.9042 1.98086
26 -0.0542 0.00000
27 0.3179 0.00000
28 0.3752 0.00000
29 0.5733 0.00000
30 0.8278 0.00000
31 0.9686 0.00000
32 1.2365 0.00000
33 1.4135 0.00000
34 1.5769 0.00000
35 1.7027 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2221 2.00000
2 -24.0355 2.00000
3 -23.6875 2.00000
4 -23.3483 2.00000
5 -14.0912 2.00000
6 -13.4674 2.00000
7 -12.5280 2.00000
8 -11.5293 2.00000
9 -10.6113 2.00000
10 -9.7591 2.00000
11 -9.6953 2.00000
12 -9.2790 2.00000
13 -8.8601 2.00000
14 -8.8102 2.00000
15 -8.4652 2.00000
16 -8.0351 2.00000
17 -7.9238 2.00000
18 -7.7940 2.00000
19 -7.2019 2.00000
20 -6.9557 2.00000
21 -6.6935 2.00000
22 -6.6107 2.00000
23 -6.3521 2.00015
24 -6.1098 2.02664
25 -5.8988 1.96651
26 -0.0818 0.00000
27 0.1531 0.00000
28 0.5664 0.00000
29 0.6069 0.00000
30 0.6176 0.00000
31 1.0500 0.00000
32 1.3531 0.00000
33 1.4030 0.00000
34 1.5221 0.00000
35 1.7744 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2222 2.00000
2 -24.0355 2.00000
3 -23.6875 2.00000
4 -23.3482 2.00000
5 -14.0917 2.00000
6 -13.4672 2.00000
7 -12.5266 2.00000
8 -11.5292 2.00000
9 -10.6157 2.00000
10 -9.7609 2.00000
11 -9.6880 2.00000
12 -9.2798 2.00000
13 -8.8637 2.00000
14 -8.8102 2.00000
15 -8.4626 2.00000
16 -8.0270 2.00000
17 -7.9300 2.00000
18 -7.7930 2.00000
19 -7.2018 2.00000
20 -6.9598 2.00000
21 -6.6922 2.00000
22 -6.6102 2.00000
23 -6.3516 2.00015
24 -6.1109 2.02625
25 -5.9021 1.97545
26 -0.1269 0.00000
27 0.1368 0.00000
28 0.5481 0.00000
29 0.6343 0.00000
30 0.7561 0.00000
31 0.9789 0.00000
32 1.3539 0.00000
33 1.5096 0.00000
34 1.6551 0.00000
35 1.6835 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2220 2.00000
2 -24.0355 2.00000
3 -23.6875 2.00000
4 -23.3483 2.00000
5 -14.0911 2.00000
6 -13.4674 2.00000
7 -12.5283 2.00000
8 -11.5284 2.00000
9 -10.6116 2.00000
10 -9.7582 2.00000
11 -9.6941 2.00000
12 -9.2796 2.00000
13 -8.8626 2.00000
14 -8.8104 2.00000
15 -8.4650 2.00000
16 -8.0370 2.00000
17 -7.9210 2.00000
18 -7.7917 2.00000
19 -7.2035 2.00000
20 -6.9571 2.00000
21 -6.6959 2.00000
22 -6.6092 2.00000
23 -6.3527 2.00015
24 -6.1087 2.02703
25 -5.9008 1.97199
26 0.0051 0.00000
27 0.3297 0.00000
28 0.4555 0.00000
29 0.6474 0.00000
30 0.7418 0.00000
31 0.9740 0.00000
32 1.2226 0.00000
33 1.2946 0.00000
34 1.4407 0.00000
35 1.4947 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2221 2.00000
2 -24.0354 2.00000
3 -23.6875 2.00000
4 -23.3482 2.00000
5 -14.0911 2.00000
6 -13.4674 2.00000
7 -12.5281 2.00000
8 -11.5292 2.00000
9 -10.6112 2.00000
10 -9.7592 2.00000
11 -9.6952 2.00000
12 -9.2791 2.00000
13 -8.8601 2.00000
14 -8.8102 2.00000
15 -8.4654 2.00000
16 -8.0350 2.00000
17 -7.9237 2.00000
18 -7.7940 2.00000
19 -7.2015 2.00000
20 -6.9560 2.00000
21 -6.6932 2.00000
22 -6.6107 2.00000
23 -6.3526 2.00015
24 -6.1093 2.02682
25 -5.8988 1.96653
26 -0.0811 0.00000
27 0.1562 0.00000
28 0.5785 0.00000
29 0.7276 0.00000
30 0.8292 0.00000
31 1.0271 0.00000
32 1.0916 0.00000
33 1.3254 0.00000
34 1.4602 0.00000
35 1.5733 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2220 2.00000
2 -24.0355 2.00000
3 -23.6874 2.00000
4 -23.3484 2.00000
5 -14.0917 2.00000
6 -13.4672 2.00000
7 -12.5269 2.00000
8 -11.5285 2.00000
9 -10.6160 2.00000
10 -9.7600 2.00000
11 -9.6870 2.00000
12 -9.2804 2.00000
13 -8.8661 2.00000
14 -8.8104 2.00000
15 -8.4625 2.00000
16 -8.0288 2.00000
17 -7.9272 2.00000
18 -7.7904 2.00000
19 -7.2031 2.00000
20 -6.9613 2.00000
21 -6.6948 2.00000
22 -6.6087 2.00000
23 -6.3521 2.00015
24 -6.1097 2.02666
25 -5.9040 1.98034
26 -0.0539 0.00000
27 0.3041 0.00000
28 0.4953 0.00000
29 0.6307 0.00000
30 0.8898 0.00000
31 1.0159 0.00000
32 1.0970 0.00000
33 1.3132 0.00000
34 1.5121 0.00000
35 1.6183 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2216 2.00000
2 -24.0350 2.00000
3 -23.6870 2.00000
4 -23.3479 2.00000
5 -14.0910 2.00000
6 -13.4673 2.00000
7 -12.5281 2.00000
8 -11.5279 2.00000
9 -10.6113 2.00000
10 -9.7581 2.00000
11 -9.6937 2.00000
12 -9.2794 2.00000
13 -8.8624 2.00000
14 -8.8100 2.00000
15 -8.4647 2.00000
16 -8.0366 2.00000
17 -7.9204 2.00000
18 -7.7910 2.00000
19 -7.2025 2.00000
20 -6.9566 2.00000
21 -6.6951 2.00000
22 -6.6083 2.00000
23 -6.3528 2.00015
24 -6.1075 2.02747
25 -5.9004 1.97090
26 0.0112 0.00000
27 0.2930 0.00000
28 0.4836 0.00000
29 0.7655 0.00000
30 0.9340 0.00000
31 1.0277 0.00000
32 1.1193 0.00000
33 1.2259 0.00000
34 1.2982 0.00000
35 1.6022 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
13.688 -16.772 -0.040 -0.024 0.007 0.050 0.030 -0.009
-16.772 20.581 0.051 0.031 -0.009 -0.064 -0.039 0.012
-0.040 0.051 -10.268 0.010 -0.051 12.687 -0.013 0.068
-0.024 0.031 0.010 -10.249 0.047 -0.013 12.661 -0.063
0.007 -0.009 -0.051 0.047 -10.360 0.068 -0.063 12.809
0.050 -0.064 12.687 -0.013 0.068 -15.595 0.018 -0.092
0.030 -0.039 -0.013 12.661 -0.063 0.018 -15.560 0.084
-0.009 0.012 0.068 -0.063 12.809 -0.092 0.084 -15.760
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.141 0.084 -0.028 0.057 0.034 -0.011
0.574 0.140 0.131 0.078 -0.024 0.026 0.016 -0.005
0.141 0.131 2.287 -0.026 0.104 0.293 -0.014 0.070
0.084 0.078 -0.026 2.264 -0.091 -0.014 0.269 -0.064
-0.028 -0.024 0.104 -0.091 2.472 0.071 -0.064 0.419
0.057 0.026 0.293 -0.014 0.071 0.042 -0.005 0.020
0.034 0.016 -0.014 0.269 -0.064 -0.005 0.037 -0.018
-0.011 -0.005 0.070 -0.064 0.419 0.020 -0.018 0.079
------------------------ 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 550.98840 1063.56692 -662.56898 -39.40779 -101.28101 -436.01967
Hartree 1235.72996 1472.50799 212.73607 -42.77447 -56.69408 -300.14582
E(xc) -204.21248 -203.50279 -204.56041 0.07954 -0.11840 -0.34020
Local -2367.43712 -3087.09251 -144.18152 88.89217 150.07241 721.16765
n-local 16.72589 15.96764 16.82866 0.70465 -1.31956 -0.26313
augment 7.33527 6.45504 7.93255 -0.53618 0.60182 0.69418
Kinetic 750.67083 721.76739 763.65833 -6.81852 8.56123 14.60935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6661889 -2.7972610 -2.6222402 0.1394142 -0.1775870 -0.2976309
in kB -4.2717074 -4.4817082 -4.2012938 0.2233662 -0.2845259 -0.4768576
external PRESSURE = -4.3182365 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
-----------------------------------------------------------------------------------------------
-.538E+02 0.180E+03 0.798E+02 0.568E+02 -.196E+03 -.897E+02 -.289E+01 0.165E+02 0.982E+01 -.181E-03 -.109E-02 -.883E-04
-.838E+02 -.707E+02 -.186E+02 0.747E+02 0.703E+02 0.352E+02 0.907E+01 0.435E+00 -.166E+02 0.472E-03 -.704E-03 -.275E-03
0.879E+02 0.662E+02 -.137E+03 -.902E+02 -.696E+02 0.148E+03 0.230E+01 0.347E+01 -.114E+02 -.439E-04 -.147E-02 0.143E-03
0.167E+03 -.104E+03 0.894E+02 -.205E+03 0.951E+02 -.983E+02 0.376E+02 0.853E+01 0.924E+01 -.578E-03 -.916E-04 -.658E-03
0.869E+02 0.156E+03 -.537E+01 -.892E+02 -.159E+03 0.544E+01 0.215E+01 0.299E+01 -.208E-02 -.577E-03 -.564E-03 0.324E-03
-.160E+03 0.642E+02 0.543E+02 0.164E+03 -.645E+02 -.555E+02 -.333E+01 0.409E+00 0.123E+01 0.566E-03 -.246E-03 -.145E-03
0.452E+02 -.749E+02 -.146E+03 -.450E+02 0.780E+02 0.148E+03 -.125E+00 -.318E+01 -.221E+01 -.164E-03 -.427E-03 -.365E-03
-.456E+02 -.145E+03 0.603E+02 0.462E+02 0.148E+03 -.615E+02 -.463E+00 -.271E+01 0.126E+01 0.741E-04 0.282E-03 -.194E-03
0.445E+01 0.414E+02 -.317E+02 -.420E+01 -.438E+02 0.339E+02 -.230E+00 0.238E+01 -.213E+01 -.112E-04 -.800E-04 0.523E-04
0.368E+02 0.249E+02 0.311E+02 -.390E+02 -.256E+02 -.334E+02 0.220E+01 0.715E+00 0.220E+01 -.123E-04 -.880E-04 -.131E-04
-.259E+02 0.108E+02 0.475E+02 0.269E+02 -.111E+02 -.506E+02 -.930E+00 0.186E+00 0.303E+01 0.617E-04 -.134E-03 -.941E-04
-.427E+02 0.170E+02 -.239E+02 0.450E+02 -.178E+02 0.259E+02 -.230E+01 0.725E+00 -.206E+01 0.860E-04 -.109E-03 0.191E-04
0.352E+02 -.747E+01 -.408E+02 -.376E+02 0.754E+01 0.428E+02 0.241E+01 0.103E-02 -.211E+01 -.900E-04 -.894E-04 0.640E-04
-.219E+02 -.297E+02 -.374E+02 0.244E+02 0.311E+02 0.384E+02 -.255E+01 -.153E+01 -.904E+00 0.816E-04 0.806E-04 0.693E-04
0.483E+01 -.374E+02 -.159E+02 -.650E+01 0.391E+02 0.177E+02 0.173E+01 -.160E+01 -.196E+01 -.290E-04 0.245E-03 -.191E-05
0.454E+01 -.172E+02 0.441E+02 -.563E+01 0.174E+02 -.470E+02 0.102E+01 -.229E+00 0.291E+01 -.906E-05 0.103E-03 -.894E-04
-.364E+02 -.249E+02 0.523E+01 0.395E+02 0.260E+02 -.512E+01 -.296E+01 -.108E+01 -.505E-01 0.214E-04 0.989E-04 -.498E-04
-.398E+02 -.691E+02 0.503E+02 0.457E+02 0.745E+02 -.544E+02 -.570E+01 -.507E+01 0.380E+01 -.220E-03 -.896E-04 0.606E-04
-----------------------------------------------------------------------------------------------
-.370E+02 -.209E+02 0.593E+01 -.924E-13 -.711E-13 0.568E-13 0.370E+02 0.209E+02 -.592E+01 -.552E-03 -.438E-02 -.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73414 2.42826 4.88981 0.133571 0.107387 -0.061055
5.56949 4.98459 4.95833 -0.039323 0.029434 -0.008841
2.82810 3.63235 6.40739 -0.002124 0.060085 0.029531
1.93792 5.96204 5.24859 -0.316424 -0.331533 0.264933
3.27421 2.27050 5.62576 -0.132262 0.001696 0.063553
6.01493 3.42903 4.66858 0.003029 0.058316 -0.012898
2.45994 5.21940 6.63823 0.092673 -0.051273 0.011427
5.61377 6.54096 4.42064 0.064347 -0.002479 0.041437
3.38364 1.16902 6.61321 0.024516 -0.028016 0.100488
2.25690 1.93658 4.59688 -0.006232 0.015874 -0.104830
6.45439 3.33721 3.25101 0.039917 -0.128718 -0.027271
7.09530 3.08084 5.63352 -0.033218 -0.056155 -0.052432
1.34196 5.22593 7.61710 0.028617 0.074459 -0.042788
3.68244 5.95783 7.08590 -0.137264 -0.154692 0.148007
4.73794 7.32460 5.34972 0.057346 0.047784 -0.144183
5.10435 6.64719 3.01983 -0.065923 -0.029039 0.016338
7.00931 7.05383 4.44841 0.041315 0.087522 0.053048
2.60211 6.52503 4.83768 0.247439 0.299349 -0.274466
-----------------------------------------------------------------------------------
total drift: -0.011046 0.006293 0.013537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3347884068 eV
energy without entropy= -90.3534399944 energy(sigma->0) = -90.34100560
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.216
2 1.234 2.974 0.005 4.214
3 1.232 2.984 0.004 4.220
4 1.247 2.944 0.011 4.202
5 0.671 0.960 0.313 1.944
6 0.672 0.957 0.307 1.936
7 0.673 0.956 0.296 1.926
8 0.688 0.981 0.204 1.872
9 0.153 0.001 0.000 0.154
10 0.153 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 0.151 0.001 0.000 0.152
15 0.150 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 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 162.060
User time (sec): 161.164
System time (sec): 0.896
Elapsed time (sec): 162.253
Maximum memory used (kb): 889612.
Average memory used (kb): N/A
Minor page faults: 181769
Major page faults: 0
Voluntary context switches: 3157