iterations/neb0_image03_iter186_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 05:10:02
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 0.460 0.262 0.493- 5 1.63 6 1.64
2 0.530 0.493 0.372- 6 1.64 8 1.65
3 0.307 0.350 0.700- 7 1.64 5 1.65
4 0.324 0.610 0.621- 18 0.97 7 1.66
5 0.325 0.236 0.582- 9 1.48 10 1.49 1 1.63 3 1.65
6 0.583 0.350 0.432- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.262 0.504 0.732- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.559 0.656 0.364- 17 1.49 15 1.49 16 1.50 2 1.65
9 0.339 0.105 0.649- 5 1.48
10 0.206 0.240 0.492- 5 1.49
11 0.640 0.271 0.319- 6 1.49
12 0.684 0.375 0.539- 6 1.49
13 0.113 0.515 0.730- 7 1.49
14 0.319 0.537 0.865- 7 1.48
15 0.433 0.726 0.326- 8 1.49
16 0.661 0.681 0.257- 8 1.50
17 0.608 0.708 0.494- 8 1.49
18 0.259 0.655 0.564- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.459531800 0.262493850 0.493471870
0.530036250 0.493354810 0.372204500
0.307393870 0.350117110 0.699722800
0.323648390 0.609978090 0.620650560
0.324923470 0.236381620 0.581949910
0.583284690 0.349678910 0.431592740
0.261555360 0.503803450 0.732403320
0.558872280 0.655515860 0.363669330
0.338659570 0.104569620 0.648558100
0.206053310 0.239595380 0.492224580
0.639893090 0.270506410 0.319290120
0.683516610 0.375240660 0.539266840
0.112949800 0.514840460 0.729679090
0.318549130 0.536576250 0.864928420
0.432556940 0.725732570 0.325929140
0.661321500 0.681278290 0.257345480
0.608439130 0.707865400 0.494446370
0.258901020 0.654989340 0.563724640
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)
0.45953180 0.26249385 0.49347187
0.53003625 0.49335481 0.37220450
0.30739387 0.35011711 0.69972280
0.32364839 0.60997809 0.62065056
0.32492347 0.23638162 0.58194991
0.58328469 0.34967891 0.43159274
0.26155536 0.50380345 0.73240332
0.55887228 0.65551586 0.36366933
0.33865957 0.10456962 0.64855810
0.20605331 0.23959538 0.49222458
0.63989309 0.27050641 0.31929012
0.68351661 0.37524066 0.53926684
0.11294980 0.51484046 0.72967909
0.31854913 0.53657625 0.86492842
0.43255694 0.72573257 0.32592914
0.66132150 0.68127829 0.25734548
0.60843913 0.70786540 0.49444637
0.25890102 0.65498934 0.56372464
position of ions in cartesian coordinates (Angst):
4.59531800 2.62493850 4.93471870
5.30036250 4.93354810 3.72204500
3.07393870 3.50117110 6.99722800
3.23648390 6.09978090 6.20650560
3.24923470 2.36381620 5.81949910
5.83284690 3.49678910 4.31592740
2.61555360 5.03803450 7.32403320
5.58872280 6.55515860 3.63669330
3.38659570 1.04569620 6.48558100
2.06053310 2.39595380 4.92224580
6.39893090 2.70506410 3.19290120
6.83516610 3.75240660 5.39266840
1.12949800 5.14840460 7.29679090
3.18549130 5.36576250 8.64928420
4.32556940 7.25732570 3.25929140
6.61321500 6.81278290 2.57345480
6.08439130 7.07865400 4.94446370
2.58901020 6.54989340 5.63724640
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3642682E+03 (-0.1432433E+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 = 877.86635953
-Hartree energ DENC = -2672.34350466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81833329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00158280
eigenvalues EBANDS = -273.79620598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.26821738 eV
energy without entropy = 364.26980017 energy(sigma->0) = 364.26874498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3641776E+03 (-0.3540821E+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 = 877.86635953
-Hartree energ DENC = -2672.34350466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81833329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00402266
eigenvalues EBANDS = -637.97936919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.09065963 eV
energy without entropy = 0.08663697 energy(sigma->0) = 0.08931874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9616826E+02 (-0.9585953E+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 = 877.86635953
-Hartree energ DENC = -2672.34350466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81833329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02465688
eigenvalues EBANDS = -734.16826292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07759988 eV
energy without entropy = -96.10225676 energy(sigma->0) = -96.08581884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4190308E+01 (-0.4178571E+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 = 877.86635953
-Hartree energ DENC = -2672.34350466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81833329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02969419
eigenvalues EBANDS = -738.36360793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26790759 eV
energy without entropy = -100.29760178 energy(sigma->0) = -100.27780565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8230346E-01 (-0.8226630E-01)
number of electron 50.0000128 magnetization
augmentation part 2.6714304 magnetization
Broyden mixing:
rms(total) = 0.22238E+01 rms(broyden)= 0.22229E+01
rms(prec ) = 0.27354E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2672.34350466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81833329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02932028
eigenvalues EBANDS = -738.44553748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35021105 eV
energy without entropy = -100.37953133 energy(sigma->0) = -100.35998448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8627231E+01 (-0.3092829E+01)
number of electron 50.0000106 magnetization
augmentation part 2.1113307 magnetization
Broyden mixing:
rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2775.78057892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56908010
PAW double counting = 3107.44070437 -3045.85464170
entropy T*S EENTRO = 0.03385460
eigenvalues EBANDS = -631.63290910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72297993 eV
energy without entropy = -91.75683453 energy(sigma->0) = -91.73426479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8435252E+00 (-0.1821468E+00)
number of electron 50.0000105 magnetization
augmentation part 2.0243661 magnetization
Broyden mixing:
rms(total) = 0.48326E+00 rms(broyden)= 0.48319E+00
rms(prec ) = 0.59156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
1.1316 1.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2802.76765990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68687198
PAW double counting = 4740.91160633 -4679.43935019
entropy T*S EENTRO = 0.03465037
eigenvalues EBANDS = -605.80708408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87945477 eV
energy without entropy = -90.91410514 energy(sigma->0) = -90.89100489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3943027E+00 (-0.5413455E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0443252 magnetization
Broyden mixing:
rms(total) = 0.17078E+00 rms(broyden)= 0.17076E+00
rms(prec ) = 0.23583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
2.1648 1.1055 1.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2818.44087885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94135346
PAW double counting = 5461.62532593 -5400.15766571
entropy T*S EENTRO = 0.02843989
eigenvalues EBANDS = -590.98323754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48515211 eV
energy without entropy = -90.51359199 energy(sigma->0) = -90.49463207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9729576E-01 (-0.1297835E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0496038 magnetization
Broyden mixing:
rms(total) = 0.44969E-01 rms(broyden)= 0.44937E-01
rms(prec ) = 0.91624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
2.3218 1.1167 1.1793 1.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2834.20860381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94322102
PAW double counting = 5751.02216087 -5689.60472979
entropy T*S EENTRO = 0.02515853
eigenvalues EBANDS = -576.06657389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38785634 eV
energy without entropy = -90.41301488 energy(sigma->0) = -90.39624252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7315493E-02 (-0.4285618E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0409228 magnetization
Broyden mixing:
rms(total) = 0.34707E-01 rms(broyden)= 0.34694E-01
rms(prec ) = 0.64559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
1.9733 1.9733 0.9713 1.1955 1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2841.08722099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24419895
PAW double counting = 5785.15400860 -5723.75083893
entropy T*S EENTRO = 0.02526173
eigenvalues EBANDS = -569.46746094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38054085 eV
energy without entropy = -90.40580258 energy(sigma->0) = -90.38896143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3592198E-02 (-0.1439492E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0459340 magnetization
Broyden mixing:
rms(total) = 0.17520E-01 rms(broyden)= 0.17502E-01
rms(prec ) = 0.41379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.5531 2.0331 1.0732 1.0732 1.0593 1.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2843.28131994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24334418
PAW double counting = 5744.56896875 -5683.13393269
entropy T*S EENTRO = 0.02616564
eigenvalues EBANDS = -567.30886972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38413305 eV
energy without entropy = -90.41029869 energy(sigma->0) = -90.39285493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1531053E-02 (-0.6114413E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0425135 magnetization
Broyden mixing:
rms(total) = 0.12472E-01 rms(broyden)= 0.12467E-01
rms(prec ) = 0.26599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
2.6941 2.6941 0.9350 1.1906 1.1906 1.0437 1.0437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2847.00352195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38052679
PAW double counting = 5754.47806908 -5693.04515363
entropy T*S EENTRO = 0.02543578
eigenvalues EBANDS = -563.72253089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38566410 eV
energy without entropy = -90.41109988 energy(sigma->0) = -90.39414269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.4486312E-02 (-0.4172685E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0435880 magnetization
Broyden mixing:
rms(total) = 0.91040E-02 rms(broyden)= 0.90970E-02
rms(prec ) = 0.16693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
2.9886 2.5239 1.5594 1.1595 1.1595 0.9162 0.9960 0.9960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2848.29211299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36328086
PAW double counting = 5727.87051258 -5666.41894683
entropy T*S EENTRO = 0.02475098
eigenvalues EBANDS = -562.43914575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39015041 eV
energy without entropy = -90.41490140 energy(sigma->0) = -90.39840074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3036369E-02 (-0.7103325E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0429181 magnetization
Broyden mixing:
rms(total) = 0.51033E-02 rms(broyden)= 0.51025E-02
rms(prec ) = 0.10067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
4.3041 2.5871 2.0817 0.9300 1.1039 1.1577 1.1577 1.0244 1.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2849.34767946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39002081
PAW double counting = 5732.06614230 -5670.61458490
entropy T*S EENTRO = 0.02467217
eigenvalues EBANDS = -561.41326842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39318678 eV
energy without entropy = -90.41785896 energy(sigma->0) = -90.40141084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2848745E-02 (-0.6519083E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0425797 magnetization
Broyden mixing:
rms(total) = 0.22179E-02 rms(broyden)= 0.22148E-02
rms(prec ) = 0.50561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7810
5.3033 2.7173 2.2227 1.0158 1.0158 1.1594 1.1594 1.2978 0.9106 1.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2850.00066086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39428349
PAW double counting = 5731.34985481 -5669.89723702
entropy T*S EENTRO = 0.02470765
eigenvalues EBANDS = -560.76849433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39603553 eV
energy without entropy = -90.42074318 energy(sigma->0) = -90.40427141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1664852E-02 (-0.1466302E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0425394 magnetization
Broyden mixing:
rms(total) = 0.18486E-02 rms(broyden)= 0.18482E-02
rms(prec ) = 0.33697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8005
5.6428 2.7344 2.4325 1.0342 1.0342 1.3266 1.3266 1.1954 1.1954 0.9073
0.9759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2850.14413329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39233702
PAW double counting = 5732.95439096 -5671.50217746
entropy T*S EENTRO = 0.02465143
eigenvalues EBANDS = -560.62427976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39770038 eV
energy without entropy = -90.42235181 energy(sigma->0) = -90.40591752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1076026E-02 (-0.1522401E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0424846 magnetization
Broyden mixing:
rms(total) = 0.12331E-02 rms(broyden)= 0.12322E-02
rms(prec ) = 0.20026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
6.5055 3.1502 2.4714 2.1082 1.0261 1.0261 1.1687 1.1687 0.9314 1.0594
1.1044 1.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2850.19544045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39131293
PAW double counting = 5733.76200862 -5672.31062074
entropy T*S EENTRO = 0.02447426
eigenvalues EBANDS = -560.57202176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39877641 eV
energy without entropy = -90.42325067 energy(sigma->0) = -90.40693449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4474980E-03 (-0.5904614E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0425270 magnetization
Broyden mixing:
rms(total) = 0.12356E-02 rms(broyden)= 0.12353E-02
rms(prec ) = 0.16688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9138
7.0495 3.5882 2.5971 2.1233 1.0662 1.0662 1.0714 1.0714 1.1545 1.1545
1.0795 0.9045 0.9525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2850.14039275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38682888
PAW double counting = 5732.99911815 -5671.54769280
entropy T*S EENTRO = 0.02443895
eigenvalues EBANDS = -560.62303506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39922390 eV
energy without entropy = -90.42366286 energy(sigma->0) = -90.40737022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9465356E-04 (-0.1398775E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0425327 magnetization
Broyden mixing:
rms(total) = 0.56589E-03 rms(broyden)= 0.56567E-03
rms(prec ) = 0.82507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9341
7.2615 3.8140 2.5347 2.2284 1.4461 1.1921 1.1921 1.0248 1.0248 1.1823
1.1823 1.0882 0.9526 0.9526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2850.13854112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38669340
PAW double counting = 5733.36267589 -5671.91114665
entropy T*S EENTRO = 0.02449226
eigenvalues EBANDS = -560.62500306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39931856 eV
energy without entropy = -90.42381081 energy(sigma->0) = -90.40748264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.1161203E-03 (-0.3364030E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0425912 magnetization
Broyden mixing:
rms(total) = 0.69464E-03 rms(broyden)= 0.69385E-03
rms(prec ) = 0.90519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9714
7.4900 4.4422 2.5848 2.5848 1.8405 1.1442 1.1442 1.0096 1.0096 1.1537
1.1537 1.0796 1.0796 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2850.11382172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38571954
PAW double counting = 5732.97952463 -5671.52772709
entropy T*S EENTRO = 0.02451737
eigenvalues EBANDS = -560.64915813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39943468 eV
energy without entropy = -90.42395205 energy(sigma->0) = -90.40760714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3514142E-04 (-0.3495749E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0425912 magnetization
Broyden mixing:
rms(total) = 0.44966E-03 rms(broyden)= 0.44964E-03
rms(prec ) = 0.57711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9602
7.6483 4.6010 2.6582 2.5903 2.0411 1.1446 1.1446 1.0148 1.0148 1.1770
1.1770 1.1536 1.1536 0.9434 0.9503 0.9503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2850.11244276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38571079
PAW double counting = 5732.93329693 -5671.48146596
entropy T*S EENTRO = 0.02448527
eigenvalues EBANDS = -560.65056480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39946982 eV
energy without entropy = -90.42395509 energy(sigma->0) = -90.40763157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1406668E-04 (-0.6188933E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0425417 magnetization
Broyden mixing:
rms(total) = 0.12309E-03 rms(broyden)= 0.12214E-03
rms(prec ) = 0.17947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9092
7.7084 4.6659 2.7844 2.4475 2.0105 1.2063 1.2063 1.0121 1.0121 1.1516
1.1516 1.0763 1.0763 0.9197 0.9722 1.0278 1.0278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2850.11582066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38601544
PAW double counting = 5733.05731299 -5671.60553458
entropy T*S EENTRO = 0.02446051
eigenvalues EBANDS = -560.64742831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39948389 eV
energy without entropy = -90.42394440 energy(sigma->0) = -90.40763739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5090805E-05 (-0.1198389E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0425417 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.86635953
-Hartree energ DENC = -2850.11622567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38605718
PAW double counting = 5733.06077668 -5671.60900140
entropy T*S EENTRO = 0.02445173
eigenvalues EBANDS = -560.64705823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39948898 eV
energy without entropy = -90.42394070 energy(sigma->0) = -90.40763955
--------------------------------------------------------------------------------------------------------
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 -79.7251 2 -79.5895 3 -79.5828 4 -79.6158 5 -93.0912
6 -93.1016 7 -92.9160 8 -92.6640 9 -39.6485 10 -39.6410
11 -39.6291 12 -39.6555 13 -39.5484 14 -39.5201 15 -39.6529
16 -39.5409 17 -39.5676 18 -43.9579
E-fermi : -5.7808 XC(G=0): -2.6641 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1968 2.00000
2 -23.9763 2.00000
3 -23.6044 2.00000
4 -23.3216 2.00000
5 -14.0929 2.00000
6 -13.2776 2.00000
7 -12.4933 2.00000
8 -11.4864 2.00000
9 -10.4540 2.00000
10 -9.9036 2.00000
11 -9.4295 2.00000
12 -9.1969 2.00000
13 -8.9922 2.00000
14 -8.7579 2.00000
15 -8.2205 2.00000
16 -8.0670 2.00000
17 -7.8420 2.00000
18 -7.5388 2.00000
19 -7.2242 2.00000
20 -6.8786 2.00000
21 -6.6638 2.00000
22 -6.3900 2.00014
23 -6.2905 2.00186
24 -6.0837 2.05402
25 -5.9259 1.93705
26 -0.0819 0.00000
27 0.1932 0.00000
28 0.5907 0.00000
29 0.6361 0.00000
30 0.7410 0.00000
31 1.1438 0.00000
32 1.4505 0.00000
33 1.5264 0.00000
34 1.6498 0.00000
35 1.6793 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1972 2.00000
2 -23.9769 2.00000
3 -23.6049 2.00000
4 -23.3221 2.00000
5 -14.0932 2.00000
6 -13.2780 2.00000
7 -12.4937 2.00000
8 -11.4869 2.00000
9 -10.4529 2.00000
10 -9.9049 2.00000
11 -9.4314 2.00000
12 -9.1966 2.00000
13 -8.9914 2.00000
14 -8.7588 2.00000
15 -8.2212 2.00000
16 -8.0674 2.00000
17 -7.8427 2.00000
18 -7.5388 2.00000
19 -7.2259 2.00000
20 -6.8804 2.00000
21 -6.6643 2.00000
22 -6.3914 2.00014
23 -6.2918 2.00180
24 -6.0787 2.05621
25 -5.9324 1.95695
26 0.0513 0.00000
27 0.2721 0.00000
28 0.5162 0.00000
29 0.6101 0.00000
30 0.7479 0.00000
31 0.9654 0.00000
32 1.2744 0.00000
33 1.4489 0.00000
34 1.6684 0.00000
35 1.7524 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1973 2.00000
2 -23.9770 2.00000
3 -23.6049 2.00000
4 -23.3221 2.00000
5 -14.0928 2.00000
6 -13.2778 2.00000
7 -12.4946 2.00000
8 -11.4871 2.00000
9 -10.4512 2.00000
10 -9.9050 2.00000
11 -9.4325 2.00000
12 -9.1988 2.00000
13 -8.9910 2.00000
14 -8.7553 2.00000
15 -8.2213 2.00000
16 -8.0704 2.00000
17 -7.8437 2.00000
18 -7.5412 2.00000
19 -7.2239 2.00000
20 -6.8824 2.00000
21 -6.6633 2.00000
22 -6.3913 2.00014
23 -6.2852 2.00210
24 -6.0862 2.05285
25 -5.9240 1.93074
26 -0.0449 0.00000
27 0.2584 0.00000
28 0.5056 0.00000
29 0.6592 0.00000
30 0.9248 0.00000
31 1.0392 0.00000
32 1.1248 0.00000
33 1.5836 0.00000
34 1.5984 0.00000
35 1.6956 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1974 2.00000
2 -23.9769 2.00000
3 -23.6049 2.00000
4 -23.3220 2.00000
5 -14.0932 2.00000
6 -13.2777 2.00000
7 -12.4939 2.00000
8 -11.4870 2.00000
9 -10.4540 2.00000
10 -9.9041 2.00000
11 -9.4303 2.00000
12 -9.1982 2.00000
13 -8.9908 2.00000
14 -8.7598 2.00000
15 -8.2189 2.00000
16 -8.0692 2.00000
17 -7.8422 2.00000
18 -7.5398 2.00000
19 -7.2267 2.00000
20 -6.8784 2.00000
21 -6.6632 2.00000
22 -6.3907 2.00014
23 -6.2915 2.00182
24 -6.0849 2.05347
25 -5.9266 1.93926
26 -0.0380 0.00000
27 0.2157 0.00000
28 0.5313 0.00000
29 0.6838 0.00000
30 0.7741 0.00000
31 1.0930 0.00000
32 1.2805 0.00000
33 1.5189 0.00000
34 1.5218 0.00000
35 1.7553 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1972 2.00000
2 -23.9768 2.00000
3 -23.6048 2.00000
4 -23.3221 2.00000
5 -14.0929 2.00000
6 -13.2778 2.00000
7 -12.4946 2.00000
8 -11.4873 2.00000
9 -10.4497 2.00000
10 -9.9058 2.00000
11 -9.4340 2.00000
12 -9.1980 2.00000
13 -8.9898 2.00000
14 -8.7558 2.00000
15 -8.2214 2.00000
16 -8.0703 2.00000
17 -7.8439 2.00000
18 -7.5405 2.00000
19 -7.2247 2.00000
20 -6.8833 2.00000
21 -6.6629 2.00000
22 -6.3917 2.00014
23 -6.2859 2.00206
24 -6.0805 2.05543
25 -5.9296 1.94872
26 0.0766 0.00000
27 0.3064 0.00000
28 0.5230 0.00000
29 0.6529 0.00000
30 0.8118 0.00000
31 1.0145 0.00000
32 1.1950 0.00000
33 1.3537 0.00000
34 1.4591 0.00000
35 1.6585 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1972 2.00000
2 -23.9768 2.00000
3 -23.6049 2.00000
4 -23.3221 2.00000
5 -14.0929 2.00000
6 -13.2776 2.00000
7 -12.4949 2.00000
8 -11.4871 2.00000
9 -10.4508 2.00000
10 -9.9050 2.00000
11 -9.4329 2.00000
12 -9.1997 2.00000
13 -8.9888 2.00000
14 -8.7567 2.00000
15 -8.2190 2.00000
16 -8.0722 2.00000
17 -7.8432 2.00000
18 -7.5415 2.00000
19 -7.2257 2.00000
20 -6.8815 2.00000
21 -6.6620 2.00000
22 -6.3915 2.00014
23 -6.2856 2.00208
24 -6.0867 2.05264
25 -5.9239 1.93030
26 -0.0347 0.00000
27 0.2649 0.00000
28 0.5910 0.00000
29 0.6725 0.00000
30 0.8524 0.00000
31 1.0483 0.00000
32 1.2777 0.00000
33 1.3657 0.00000
34 1.5453 0.00000
35 1.6431 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1972 2.00000
2 -23.9769 2.00000
3 -23.6048 2.00000
4 -23.3221 2.00000
5 -14.0933 2.00000
6 -13.2777 2.00000
7 -12.4940 2.00000
8 -11.4869 2.00000
9 -10.4526 2.00000
10 -9.9048 2.00000
11 -9.4316 2.00000
12 -9.1974 2.00000
13 -8.9896 2.00000
14 -8.7601 2.00000
15 -8.2190 2.00000
16 -8.0692 2.00000
17 -7.8423 2.00000
18 -7.5390 2.00000
19 -7.2276 2.00000
20 -6.8794 2.00000
21 -6.6632 2.00000
22 -6.3914 2.00014
23 -6.2922 2.00179
24 -6.0789 2.05614
25 -5.9325 1.95716
26 0.0537 0.00000
27 0.2847 0.00000
28 0.5737 0.00000
29 0.6493 0.00000
30 0.7994 0.00000
31 1.0425 0.00000
32 1.2392 0.00000
33 1.3605 0.00000
34 1.4772 0.00000
35 1.6827 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1968 2.00000
2 -23.9765 2.00000
3 -23.6045 2.00000
4 -23.3216 2.00000
5 -14.0928 2.00000
6 -13.2773 2.00000
7 -12.4946 2.00000
8 -11.4868 2.00000
9 -10.4491 2.00000
10 -9.9056 2.00000
11 -9.4339 2.00000
12 -9.1985 2.00000
13 -8.9875 2.00000
14 -8.7567 2.00000
15 -8.2187 2.00000
16 -8.0716 2.00000
17 -7.8431 2.00000
18 -7.5400 2.00000
19 -7.2260 2.00000
20 -6.8819 2.00000
21 -6.6612 2.00000
22 -6.3915 2.00014
23 -6.2858 2.00207
24 -6.0803 2.05551
25 -5.9290 1.94684
26 0.0724 0.00000
27 0.3079 0.00000
28 0.5449 0.00000
29 0.6886 0.00000
30 0.9026 0.00000
31 1.0908 0.00000
32 1.2221 0.00000
33 1.3533 0.00000
34 1.4003 0.00000
35 1.6688 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 -0.030 -0.013 0.006 0.038 0.017 -0.008
-16.772 20.581 0.038 0.017 -0.008 -0.048 -0.021 0.010
-0.030 0.038 -10.255 0.027 -0.049 12.668 -0.036 0.066
-0.013 0.017 0.027 -10.265 0.067 -0.036 12.681 -0.090
0.006 -0.008 -0.049 0.067 -10.341 0.066 -0.090 12.784
0.038 -0.048 12.668 -0.036 0.066 -15.568 0.048 -0.089
0.017 -0.021 -0.036 12.681 -0.090 0.048 -15.586 0.121
-0.008 0.010 0.066 -0.090 12.784 -0.089 0.121 -15.723
total augmentation occupancy for first ion, spin component: 1
3.032 0.585 0.104 0.047 -0.021 0.042 0.019 -0.008
0.585 0.141 0.097 0.043 -0.019 0.018 0.008 -0.004
0.104 0.097 2.284 -0.053 0.099 0.285 -0.036 0.067
0.047 0.043 -0.053 2.310 -0.141 -0.036 0.299 -0.093
-0.021 -0.019 0.099 -0.141 2.458 0.067 -0.093 0.402
0.042 0.018 0.285 -0.036 0.067 0.040 -0.010 0.019
0.019 0.008 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.008 -0.004 0.067 -0.093 0.402 0.019 -0.026 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 -84.16140 921.57252 40.45315 30.05858 -152.13810 -614.25681
Hartree 673.28359 1368.27529 808.55640 17.02489 -74.82633 -457.74587
E(xc) -204.21288 -203.58104 -204.32074 0.00378 -0.25872 -0.24396
Local -1171.13704 -2847.12695 -1435.53730 -50.15479 213.78006 1067.10105
n-local 15.63724 16.78786 17.00427 -0.48650 -0.25930 0.67870
augment 7.52337 6.69493 7.55506 0.33780 0.71829 -0.12687
Kinetic 752.61687 726.89094 755.62651 3.26011 13.06137 4.37630
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9171944 -2.9533865 -3.1295999 0.0438736 0.0772758 -0.2174553
in kB -4.6738628 -4.7318488 -5.0141740 0.0702932 0.1238095 -0.3484019
external PRESSURE = -4.8066285 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
-----------------------------------------------------------------------------------------------
-.418E+02 0.158E+03 0.526E+02 0.443E+02 -.171E+03 -.580E+02 -.241E+01 0.123E+02 0.533E+01 -.959E-04 0.491E-05 0.617E-04
-.152E+02 -.405E+02 0.130E+03 -.866E+00 0.367E+02 -.140E+03 0.161E+02 0.359E+01 0.100E+02 -.685E-03 0.281E-03 -.340E-03
0.489E+02 0.847E+02 -.160E+03 -.428E+02 -.930E+02 0.177E+03 -.602E+01 0.804E+01 -.168E+02 -.677E-03 0.979E-03 0.361E-03
-.122E+02 -.160E+03 -.817E+01 0.503E+02 0.162E+03 0.107E+02 -.382E+02 -.222E+01 -.253E+01 -.442E-03 0.507E-03 0.571E-03
0.989E+02 0.145E+03 0.548E+01 -.101E+03 -.148E+03 -.585E+01 0.233E+01 0.269E+01 0.590E+00 -.284E-03 -.120E-03 0.109E-03
-.157E+03 0.636E+02 0.337E+02 0.161E+03 -.643E+02 -.340E+02 -.387E+01 0.862E+00 0.182E+00 0.594E-05 0.710E-03 -.312E-03
0.976E+02 -.563E+02 -.135E+03 -.998E+02 0.580E+02 0.137E+03 0.214E+01 -.149E+01 -.211E+01 -.359E-03 0.816E-03 0.237E-03
-.494E+02 -.142E+03 0.482E+02 0.505E+02 0.146E+03 -.483E+02 -.107E+01 -.326E+01 0.276E-02 -.299E-03 -.412E-03 0.633E-04
0.439E+01 0.458E+02 -.205E+02 -.408E+01 -.487E+02 0.220E+02 -.303E+00 0.285E+01 -.145E+01 -.680E-04 -.132E-03 0.504E-04
0.442E+02 0.156E+02 0.272E+02 -.467E+02 -.155E+02 -.292E+02 0.251E+01 -.584E-01 0.189E+01 -.892E-04 0.237E-04 0.226E-04
-.293E+02 0.283E+02 0.361E+02 0.305E+02 -.300E+02 -.385E+02 -.120E+01 0.170E+01 0.242E+01 0.424E-04 -.147E-05 -.333E-04
-.449E+02 0.109E+01 -.268E+02 0.470E+02 -.578E+00 0.291E+02 -.209E+01 -.530E+00 -.226E+01 0.746E-04 0.582E-04 0.442E-04
0.497E+02 -.832E+01 -.127E+02 -.529E+02 0.851E+01 0.126E+02 0.312E+01 -.223E+00 0.357E-01 0.360E-04 0.856E-04 0.524E-04
-.647E+01 -.150E+02 -.474E+02 0.776E+01 0.157E+02 0.504E+02 -.125E+01 -.717E+00 -.290E+01 -.841E-04 0.956E-04 -.254E-04
0.238E+02 -.301E+02 0.208E+02 -.264E+02 0.315E+02 -.216E+02 0.259E+01 -.147E+01 0.794E+00 -.392E-04 -.405E-05 0.276E-04
-.294E+02 -.184E+02 0.301E+02 0.314E+02 0.189E+02 -.322E+02 -.208E+01 -.528E+00 0.218E+01 -.879E-05 0.157E-04 -.444E-04
-.241E+02 -.283E+02 -.238E+02 0.251E+02 0.294E+02 0.265E+02 -.995E+00 -.109E+01 -.273E+01 -.695E-04 0.102E-04 0.349E-04
0.678E+02 -.597E+02 0.536E+02 -.730E+02 0.636E+02 -.585E+02 0.530E+01 -.395E+01 0.492E+01 0.341E-04 -.280E-04 0.162E-03
-----------------------------------------------------------------------------------------------
0.254E+02 -.165E+02 0.239E+01 0.142E-13 0.213E-13 -.639E-13 -.254E+02 0.165E+02 -.239E+01 -.301E-02 0.289E-02 0.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59532 2.62494 4.93472 0.078790 -0.005668 -0.107567
5.30036 4.93355 3.72205 0.038384 -0.177859 0.019429
3.07394 3.50117 6.99723 0.089380 -0.274025 -0.163054
3.23648 6.09978 6.20651 -0.101014 0.075606 -0.037988
3.24923 2.36382 5.81950 -0.136460 0.129774 0.221364
5.83285 3.49679 4.31593 -0.038833 0.128542 -0.057090
2.61555 5.03803 7.32403 -0.083450 0.216794 0.010635
5.58872 6.55516 3.63669 0.031089 0.106252 -0.025653
3.38660 1.04570 6.48558 0.010962 -0.032955 0.025141
2.06053 2.39595 4.92225 0.005876 0.008275 -0.054873
6.39893 2.70506 3.19290 0.033417 -0.004272 0.012051
6.83517 3.75241 5.39267 -0.003436 -0.018491 -0.018922
1.12950 5.14840 7.29679 -0.047367 -0.025238 0.018730
3.18549 5.36576 8.64928 0.035960 0.023258 0.058305
4.32557 7.25733 3.25929 0.006454 -0.062975 0.029110
6.61321 6.81278 2.57345 -0.047023 0.001244 0.064235
6.08439 7.07865 4.94446 0.016474 -0.011427 -0.035486
2.58901 6.54989 5.63725 0.110797 -0.076835 0.041632
-----------------------------------------------------------------------------------
total drift: 0.003347 -0.001063 -0.000641
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3994889766 eV
energy without entropy= -90.4239407048 energy(sigma->0) = -90.40763955
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.986 0.004 4.223
2 1.234 2.971 0.005 4.210
3 1.236 2.975 0.005 4.217
4 1.245 2.943 0.010 4.198
5 0.670 0.959 0.310 1.939
6 0.669 0.957 0.310 1.935
7 0.675 0.966 0.301 1.942
8 0.686 0.975 0.202 1.863
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.898
User time (sec): 161.050
System time (sec): 0.848
Elapsed time (sec): 162.176
Maximum memory used (kb): 889908.
Average memory used (kb): N/A
Minor page faults: 170203
Major page faults: 0
Voluntary context switches: 4043