./iterations/neb0_image01_iter41_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 2024.09.29 22:22:55
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 0.468 0.241 0.472- 6 1.64 5 1.64
2 0.551 0.476 0.369- 6 1.64 8 1.64
3 0.334 0.380 0.658- 7 1.64 5 1.64
4 0.270 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.559- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.267 0.515 0.723- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.530 0.639 0.374- 15 1.49 16 1.50 17 1.50 2 1.64
9 0.319 0.125 0.640- 5 1.48
10 0.214 0.260 0.465- 5 1.48
11 0.672 0.255 0.328- 6 1.48
12 0.684 0.353 0.551- 6 1.49
13 0.122 0.492 0.745- 7 1.48
14 0.341 0.540 0.849- 7 1.49
15 0.388 0.672 0.346- 8 1.49
16 0.617 0.704 0.271- 8 1.50
17 0.563 0.689 0.511- 8 1.50
18 0.345 0.706 0.618- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467587230 0.241225470 0.472354940
0.551051370 0.475744150 0.368741020
0.334004070 0.379841100 0.658381580
0.269887900 0.643970420 0.620425190
0.328372800 0.249197500 0.558879340
0.598190900 0.331359140 0.431184540
0.266503960 0.514715650 0.723000420
0.530304350 0.638606970 0.373561300
0.318846740 0.125268080 0.639933130
0.214292120 0.260250870 0.464528430
0.671872760 0.254510620 0.327987360
0.683536480 0.352874460 0.551334450
0.121822330 0.492369830 0.745387410
0.341300560 0.540462570 0.849291000
0.387967860 0.672496410 0.345543680
0.617175750 0.704263350 0.270982340
0.562856630 0.689324390 0.511139890
0.344512320 0.706036950 0.618401960
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)
0.46758723 0.24122547 0.47235494
0.55105137 0.47574415 0.36874102
0.33400407 0.37984110 0.65838158
0.26988790 0.64397042 0.62042519
0.32837280 0.24919750 0.55887934
0.59819090 0.33135914 0.43118454
0.26650396 0.51471565 0.72300042
0.53030435 0.63860697 0.37356130
0.31884674 0.12526808 0.63993313
0.21429212 0.26025087 0.46452843
0.67187276 0.25451062 0.32798736
0.68353648 0.35287446 0.55133445
0.12182233 0.49236983 0.74538741
0.34130056 0.54046257 0.84929100
0.38796786 0.67249641 0.34554368
0.61717575 0.70426335 0.27098234
0.56285663 0.68932439 0.51113989
0.34451232 0.70603695 0.61840196
position of ions in cartesian coordinates (Angst):
4.67587230 2.41225470 4.72354940
5.51051370 4.75744150 3.68741020
3.34004070 3.79841100 6.58381580
2.69887900 6.43970420 6.20425190
3.28372800 2.49197500 5.58879340
5.98190900 3.31359140 4.31184540
2.66503960 5.14715650 7.23000420
5.30304350 6.38606970 3.73561300
3.18846740 1.25268080 6.39933130
2.14292120 2.60250870 4.64528430
6.71872760 2.54510620 3.27987360
6.83536480 3.52874460 5.51334450
1.21822330 4.92369830 7.45387410
3.41300560 5.40462570 8.49291000
3.87967860 6.72496410 3.45543680
6.17175750 7.04263350 2.70982340
5.62856630 6.89324390 5.11139890
3.44512320 7.06036950 6.18401960
--------------------------------------------------------------------------------------------------------
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 1347
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 : 624
total energy-change (2. order) : 0.3669110E+03 (-0.1430020E+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 = 879.99107354
-Hartree energ DENC = -2673.98279261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89551107
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00412940
eigenvalues EBANDS = -271.71348997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.91099060 eV
energy without entropy = 366.91512001 energy(sigma->0) = 366.91236707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3634199E+03 (-0.3499893E+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 = 879.99107354
-Hartree energ DENC = -2673.98279261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89551107
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00218383
eigenvalues EBANDS = -635.13968782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49110599 eV
energy without entropy = 3.48892217 energy(sigma->0) = 3.49037805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9911934E+02 (-0.9877735E+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 = 879.99107354
-Hartree energ DENC = -2673.98279261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89551107
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02152049
eigenvalues EBANDS = -734.27836323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62823276 eV
energy without entropy = -95.64975325 energy(sigma->0) = -95.63540626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4575856E+01 (-0.4566018E+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 = 879.99107354
-Hartree energ DENC = -2673.98279261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89551107
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02896636
eigenvalues EBANDS = -738.86166477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20408843 eV
energy without entropy = -100.23305479 energy(sigma->0) = -100.21374388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9095081E-01 (-0.9089752E-01)
number of electron 50.0000107 magnetization
augmentation part 2.6743285 magnetization
Broyden mixing:
rms(total) = 0.22259E+01 rms(broyden)= 0.22249E+01
rms(prec ) = 0.27357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2673.98279261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89551107
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02846623
eigenvalues EBANDS = -738.95211545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29503924 eV
energy without entropy = -100.32350547 energy(sigma->0) = -100.30452798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8626896E+01 (-0.3102608E+01)
number of electron 50.0000090 magnetization
augmentation part 2.1121356 magnetization
Broyden mixing:
rms(total) = 0.11707E+01 rms(broyden)= 0.11703E+01
rms(prec ) = 0.13041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2776.95443965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65577021
PAW double counting = 3110.77154295 -3049.19093378
entropy T*S EENTRO = 0.01976871
eigenvalues EBANDS = -632.59607611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66814293 eV
energy without entropy = -91.68791164 energy(sigma->0) = -91.67473250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8200095E+00 (-0.1836827E+00)
number of electron 50.0000088 magnetization
augmentation part 2.0248675 magnetization
Broyden mixing:
rms(total) = 0.48357E+00 rms(broyden)= 0.48350E+00
rms(prec ) = 0.58994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
1.1396 1.3873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2803.21445978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75083929
PAW double counting = 4745.76603109 -4684.30090315
entropy T*S EENTRO = 0.01858402
eigenvalues EBANDS = -607.49444963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84813342 eV
energy without entropy = -90.86671744 energy(sigma->0) = -90.85432809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3816053E+00 (-0.5611082E-01)
number of electron 50.0000088 magnetization
augmentation part 2.0479760 magnetization
Broyden mixing:
rms(total) = 0.16781E+00 rms(broyden)= 0.16780E+00
rms(prec ) = 0.22852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.2069 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2818.21975097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99011165
PAW double counting = 5463.60127186 -5402.13963411
entropy T*S EENTRO = 0.01794480
eigenvalues EBANDS = -593.34269608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46652812 eV
energy without entropy = -90.48447292 energy(sigma->0) = -90.47250972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8565107E-01 (-0.1372374E-01)
number of electron 50.0000088 magnetization
augmentation part 2.0513532 magnetization
Broyden mixing:
rms(total) = 0.42929E-01 rms(broyden)= 0.42905E-01
rms(prec ) = 0.85380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.3658 1.1093 1.1093 1.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2834.29519133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02360768
PAW double counting = 5774.88480656 -5713.47940212
entropy T*S EENTRO = 0.01782728
eigenvalues EBANDS = -578.15874985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38087705 eV
energy without entropy = -90.39870433 energy(sigma->0) = -90.38681948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5745490E-02 (-0.4487255E-02)
number of electron 50.0000088 magnetization
augmentation part 2.0404907 magnetization
Broyden mixing:
rms(total) = 0.31495E-01 rms(broyden)= 0.31481E-01
rms(prec ) = 0.53979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
2.2849 2.2849 0.9069 1.1155 1.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2842.95821545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38579800
PAW double counting = 5809.87846321 -5748.48741583
entropy T*S EENTRO = 0.01758540
eigenvalues EBANDS = -569.83757162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37513156 eV
energy without entropy = -90.39271696 energy(sigma->0) = -90.38099336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3818735E-02 (-0.6660237E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0424777 magnetization
Broyden mixing:
rms(total) = 0.14459E-01 rms(broyden)= 0.14458E-01
rms(prec ) = 0.32784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
2.6768 1.9756 1.0858 1.0858 1.2216 1.2216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2844.16489889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34653023
PAW double counting = 5758.94271930 -5697.51982871
entropy T*S EENTRO = 0.01745346
eigenvalues EBANDS = -568.62715042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37895030 eV
energy without entropy = -90.39640376 energy(sigma->0) = -90.38476812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3450421E-02 (-0.6657176E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0468476 magnetization
Broyden mixing:
rms(total) = 0.12416E-01 rms(broyden)= 0.12405E-01
rms(prec ) = 0.22777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
2.6902 2.5558 0.9522 1.1298 1.1298 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2846.50635853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41328639
PAW double counting = 5755.97080494 -5694.53460427
entropy T*S EENTRO = 0.01739022
eigenvalues EBANDS = -566.36914420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38240072 eV
energy without entropy = -90.39979093 energy(sigma->0) = -90.38819746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.2783029E-02 (-0.1204022E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0460871 magnetization
Broyden mixing:
rms(total) = 0.76150E-02 rms(broyden)= 0.76143E-02
rms(prec ) = 0.14667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6669
3.4621 2.5075 2.0588 0.9281 1.0885 1.0885 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2847.41043816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39977805
PAW double counting = 5736.74396285 -5675.30451092
entropy T*S EENTRO = 0.01737868
eigenvalues EBANDS = -565.45757897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38518375 eV
energy without entropy = -90.40256243 energy(sigma->0) = -90.39097664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2948744E-02 (-0.1510194E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0444724 magnetization
Broyden mixing:
rms(total) = 0.58137E-02 rms(broyden)= 0.58100E-02
rms(prec ) = 0.92646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
4.3740 2.5222 2.3334 1.1430 1.1430 1.0580 0.8995 1.0010 1.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2848.86970165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43586954
PAW double counting = 5748.04240584 -5686.60409376
entropy T*S EENTRO = 0.01733282
eigenvalues EBANDS = -564.03617001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38813249 eV
energy without entropy = -90.40546531 energy(sigma->0) = -90.39391010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2205978E-02 (-0.4174405E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0434549 magnetization
Broyden mixing:
rms(total) = 0.42738E-02 rms(broyden)= 0.42723E-02
rms(prec ) = 0.63269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7552
5.0944 2.6674 2.3149 1.0639 1.0639 1.3653 1.0822 1.0822 0.9090 0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2849.35621750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44733376
PAW double counting = 5752.05843432 -5690.62291476
entropy T*S EENTRO = 0.01730204
eigenvalues EBANDS = -563.56050106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39033847 eV
energy without entropy = -90.40764051 energy(sigma->0) = -90.39610582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1199781E-02 (-0.5962211E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0451174 magnetization
Broyden mixing:
rms(total) = 0.32994E-02 rms(broyden)= 0.32958E-02
rms(prec ) = 0.46912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8323
5.6873 2.9143 2.6342 1.6977 1.0021 1.0021 1.1398 1.1398 1.0843 0.9967
0.8570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2849.31535776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43582699
PAW double counting = 5747.28423867 -5685.84480571
entropy T*S EENTRO = 0.01728291
eigenvalues EBANDS = -563.59494809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39153825 eV
energy without entropy = -90.40882115 energy(sigma->0) = -90.39729922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 751
total energy-change (2. order) :-0.8888321E-03 (-0.1666576E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0452391 magnetization
Broyden mixing:
rms(total) = 0.20039E-02 rms(broyden)= 0.20033E-02
rms(prec ) = 0.26166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8180
6.3093 2.9726 2.4719 2.0261 0.9864 0.9864 1.1232 1.1232 1.0110 1.0110
0.9541 0.8402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2849.39280287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43531145
PAW double counting = 5748.87142737 -5687.43209968
entropy T*S EENTRO = 0.01728116
eigenvalues EBANDS = -563.51776926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39242708 eV
energy without entropy = -90.40970825 energy(sigma->0) = -90.39818747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1705879E-03 (-0.4019046E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0452083 magnetization
Broyden mixing:
rms(total) = 0.13148E-02 rms(broyden)= 0.13145E-02
rms(prec ) = 0.17706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9083
6.7105 3.4767 2.4306 2.4306 1.5781 0.9907 0.9907 1.1415 1.1415 1.0687
1.0687 0.8898 0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2849.34037684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43189183
PAW double counting = 5748.12535661 -5686.68562654
entropy T*S EENTRO = 0.01727890
eigenvalues EBANDS = -563.56734637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39259767 eV
energy without entropy = -90.40987657 energy(sigma->0) = -90.39835730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2650279E-03 (-0.5689097E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0447548 magnetization
Broyden mixing:
rms(total) = 0.48736E-03 rms(broyden)= 0.48624E-03
rms(prec ) = 0.68751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9176
7.3102 3.9724 2.6317 2.3061 1.6345 0.9746 0.9746 1.0967 1.0967 1.0742
1.0742 0.9757 0.8625 0.8625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2849.35978189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43316176
PAW double counting = 5750.29078511 -5688.85155728
entropy T*S EENTRO = 0.01727253
eigenvalues EBANDS = -563.54896768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39286270 eV
energy without entropy = -90.41013523 energy(sigma->0) = -90.39862021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3865901E-04 (-0.3957950E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0447425 magnetization
Broyden mixing:
rms(total) = 0.46853E-03 rms(broyden)= 0.46845E-03
rms(prec ) = 0.61106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9289
7.4605 4.1254 2.6615 2.0846 2.0846 1.0056 1.0056 1.1778 1.1778 1.1944
1.1944 0.9792 0.9792 0.9430 0.8594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2849.34857361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43268980
PAW double counting = 5750.11974595 -5688.68054512
entropy T*S EENTRO = 0.01727245
eigenvalues EBANDS = -563.55971556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39290136 eV
energy without entropy = -90.41017381 energy(sigma->0) = -90.39865884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 413
total energy-change (2. order) :-0.4468905E-04 (-0.6443455E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0447912 magnetization
Broyden mixing:
rms(total) = 0.30052E-03 rms(broyden)= 0.30036E-03
rms(prec ) = 0.38403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9704
7.7037 4.6125 2.6880 2.6880 2.0137 1.5857 0.9912 0.9912 1.1528 1.1528
1.1427 1.1427 0.9391 0.9391 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2849.34204050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43265916
PAW double counting = 5749.54153508 -5688.10243257
entropy T*S EENTRO = 0.01727306
eigenvalues EBANDS = -563.56616501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39294605 eV
energy without entropy = -90.41021911 energy(sigma->0) = -90.39870373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1755144E-04 (-0.3483985E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0448358 magnetization
Broyden mixing:
rms(total) = 0.19904E-03 rms(broyden)= 0.19895E-03
rms(prec ) = 0.24979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9432
7.7966 4.7772 2.7601 2.7601 2.0912 1.7897 1.0108 1.0108 1.1235 1.1235
1.1196 1.1196 0.9628 0.9628 0.9010 0.9010 0.8249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2849.33144323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43211352
PAW double counting = 5749.06183140 -5687.62266826
entropy T*S EENTRO = 0.01727043
eigenvalues EBANDS = -563.57629219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39296360 eV
energy without entropy = -90.41023402 energy(sigma->0) = -90.39872041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2605762E-05 (-0.1331496E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0448358 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.99107354
-Hartree energ DENC = -2849.33120886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43208663
PAW double counting = 5749.08781737 -5687.64862148
entropy T*S EENTRO = 0.01726899
eigenvalues EBANDS = -563.57653357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39296620 eV
energy without entropy = -90.41023519 energy(sigma->0) = -90.39872253
--------------------------------------------------------------------------------------------------------
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 -79.6631 2 -79.7173 3 -79.6939 4 -79.6408 5 -93.1232
6 -93.0905 7 -92.9665 8 -92.8205 9 -39.7066 10 -39.6790
11 -39.6231 12 -39.6100 13 -39.5595 14 -39.6120 15 -39.6595
16 -39.7495 17 -39.8231 18 -43.9478
E-fermi : -5.7868 XC(G=0): -2.6505 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2230 2.00000
2 -24.0134 2.00000
3 -23.6798 2.00000
4 -23.3554 2.00000
5 -14.0908 2.00000
6 -13.4737 2.00000
7 -12.6396 2.00000
8 -11.6045 2.00000
9 -10.5447 2.00000
10 -9.8024 2.00000
11 -9.4582 2.00000
12 -9.3172 2.00000
13 -8.9889 2.00000
14 -8.5931 2.00000
15 -8.4763 2.00000
16 -8.1985 2.00000
17 -7.9049 2.00000
18 -7.6757 2.00000
19 -7.1010 2.00000
20 -6.9206 2.00000
21 -6.7266 2.00000
22 -6.5322 2.00000
23 -6.3312 2.00081
24 -6.1778 2.01845
25 -5.9475 1.98192
26 -0.0034 0.00000
27 0.0262 0.00000
28 0.5572 0.00000
29 0.6494 0.00000
30 0.7194 0.00000
31 1.1475 0.00000
32 1.3823 0.00000
33 1.5415 0.00000
34 1.6428 0.00000
35 1.7196 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2235 2.00000
2 -24.0141 2.00000
3 -23.6802 2.00000
4 -23.3559 2.00000
5 -14.0911 2.00000
6 -13.4739 2.00000
7 -12.6401 2.00000
8 -11.6049 2.00000
9 -10.5442 2.00000
10 -9.8022 2.00000
11 -9.4604 2.00000
12 -9.3179 2.00000
13 -8.9889 2.00000
14 -8.5935 2.00000
15 -8.4760 2.00000
16 -8.1986 2.00000
17 -7.9060 2.00000
18 -7.6762 2.00000
19 -7.1035 2.00000
20 -6.9220 2.00000
21 -6.7274 2.00000
22 -6.5334 2.00000
23 -6.3330 2.00078
24 -6.1734 2.01974
25 -5.9518 1.99236
26 0.0156 0.00000
27 0.1452 0.00000
28 0.5692 0.00000
29 0.6685 0.00000
30 0.7624 0.00000
31 0.9647 0.00000
32 1.3001 0.00000
33 1.4488 0.00000
34 1.6812 0.00000
35 1.7035 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2235 2.00000
2 -24.0141 2.00000
3 -23.6802 2.00000
4 -23.3559 2.00000
5 -14.0905 2.00000
6 -13.4737 2.00000
7 -12.6418 2.00000
8 -11.6052 2.00000
9 -10.5418 2.00000
10 -9.8026 2.00000
11 -9.4585 2.00000
12 -9.3199 2.00000
13 -8.9885 2.00000
14 -8.5924 2.00000
15 -8.4810 2.00000
16 -8.2001 2.00000
17 -7.9080 2.00000
18 -7.6754 2.00000
19 -7.1000 2.00000
20 -6.9224 2.00000
21 -6.7233 2.00000
22 -6.5373 2.00000
23 -6.3290 2.00086
24 -6.1783 2.01829
25 -5.9422 1.96773
26 -0.0192 0.00000
27 0.0626 0.00000
28 0.5057 0.00000
29 0.6669 0.00000
30 0.9467 0.00000
31 0.9865 0.00000
32 1.1442 0.00000
33 1.5063 0.00000
34 1.5793 0.00000
35 1.7258 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2235 2.00000
2 -24.0139 2.00000
3 -23.6802 2.00000
4 -23.3558 2.00000
5 -14.0912 2.00000
6 -13.4738 2.00000
7 -12.6401 2.00000
8 -11.6052 2.00000
9 -10.5444 2.00000
10 -9.8030 2.00000
11 -9.4597 2.00000
12 -9.3177 2.00000
13 -8.9886 2.00000
14 -8.5923 2.00000
15 -8.4767 2.00000
16 -8.1998 2.00000
17 -7.9058 2.00000
18 -7.6765 2.00000
19 -7.1030 2.00000
20 -6.9193 2.00000
21 -6.7265 2.00000
22 -6.5333 2.00000
23 -6.3333 2.00077
24 -6.1787 2.01819
25 -5.9487 1.98488
26 0.0204 0.00000
27 0.1539 0.00000
28 0.4718 0.00000
29 0.7033 0.00000
30 0.7688 0.00000
31 1.0072 0.00000
32 1.2641 0.00000
33 1.4191 0.00000
34 1.6403 0.00000
35 1.7317 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2235 2.00000
2 -24.0140 2.00000
3 -23.6802 2.00000
4 -23.3558 2.00000
5 -14.0905 2.00000
6 -13.4736 2.00000
7 -12.6419 2.00000
8 -11.6049 2.00000
9 -10.5410 2.00000
10 -9.8020 2.00000
11 -9.4603 2.00000
12 -9.3201 2.00000
13 -8.9879 2.00000
14 -8.5923 2.00000
15 -8.4804 2.00000
16 -8.1995 2.00000
17 -7.9085 2.00000
18 -7.6753 2.00000
19 -7.1018 2.00000
20 -6.9230 2.00000
21 -6.7234 2.00000
22 -6.5378 2.00000
23 -6.3301 2.00083
24 -6.1730 2.01986
25 -5.9458 1.97750
26 0.0025 0.00000
27 0.1392 0.00000
28 0.5867 0.00000
29 0.7073 0.00000
30 0.8481 0.00000
31 1.0481 0.00000
32 1.2077 0.00000
33 1.2996 0.00000
34 1.5621 0.00000
35 1.5974 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2233 2.00000
2 -24.0139 2.00000
3 -23.6802 2.00000
4 -23.3560 2.00000
5 -14.0906 2.00000
6 -13.4734 2.00000
7 -12.6420 2.00000
8 -11.6053 2.00000
9 -10.5413 2.00000
10 -9.8029 2.00000
11 -9.4594 2.00000
12 -9.3200 2.00000
13 -8.9876 2.00000
14 -8.5911 2.00000
15 -8.4811 2.00000
16 -8.2007 2.00000
17 -7.9084 2.00000
18 -7.6758 2.00000
19 -7.1010 2.00000
20 -6.9204 2.00000
21 -6.7225 2.00000
22 -6.5377 2.00000
23 -6.3303 2.00083
24 -6.1783 2.01829
25 -5.9420 1.96738
26 0.0489 0.00000
27 0.1124 0.00000
28 0.4937 0.00000
29 0.7066 0.00000
30 0.8331 0.00000
31 1.0329 0.00000
32 1.1407 0.00000
33 1.4158 0.00000
34 1.4890 0.00000
35 1.7292 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2234 2.00000
2 -24.0140 2.00000
3 -23.6801 2.00000
4 -23.3559 2.00000
5 -14.0911 2.00000
6 -13.4737 2.00000
7 -12.6402 2.00000
8 -11.6051 2.00000
9 -10.5436 2.00000
10 -9.8025 2.00000
11 -9.4613 2.00000
12 -9.3180 2.00000
13 -8.9881 2.00000
14 -8.5922 2.00000
15 -8.4761 2.00000
16 -8.1992 2.00000
17 -7.9065 2.00000
18 -7.6763 2.00000
19 -7.1048 2.00000
20 -6.9201 2.00000
21 -6.7263 2.00000
22 -6.5340 2.00000
23 -6.3344 2.00075
24 -6.1733 2.01976
25 -5.9520 1.99290
26 0.0294 0.00000
27 0.2450 0.00000
28 0.6098 0.00000
29 0.6682 0.00000
30 0.8372 0.00000
31 0.9734 0.00000
32 1.2034 0.00000
33 1.3082 0.00000
34 1.4628 0.00000
35 1.5804 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2230 2.00000
2 -24.0136 2.00000
3 -23.6798 2.00000
4 -23.3555 2.00000
5 -14.0904 2.00000
6 -13.4733 2.00000
7 -12.6417 2.00000
8 -11.6048 2.00000
9 -10.5403 2.00000
10 -9.8021 2.00000
11 -9.4608 2.00000
12 -9.3200 2.00000
13 -8.9867 2.00000
14 -8.5905 2.00000
15 -8.4800 2.00000
16 -8.1998 2.00000
17 -7.9086 2.00000
18 -7.6749 2.00000
19 -7.1024 2.00000
20 -6.9205 2.00000
21 -6.7218 2.00000
22 -6.5380 2.00000
23 -6.3308 2.00082
24 -6.1725 2.02002
25 -5.9453 1.97628
26 0.0550 0.00000
27 0.1885 0.00000
28 0.5830 0.00000
29 0.6415 0.00000
30 0.9485 0.00000
31 1.1208 0.00000
32 1.1752 0.00000
33 1.3123 0.00000
34 1.5130 0.00000
35 1.5554 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
13.674 -16.754 -0.047 -0.022 0.004 0.059 0.027 -0.005
-16.754 20.558 0.059 0.028 -0.005 -0.075 -0.035 0.007
-0.047 0.059 -10.245 0.011 -0.037 12.655 -0.014 0.049
-0.022 0.028 0.011 -10.245 0.060 -0.014 12.655 -0.080
0.004 -0.005 -0.037 0.060 -10.341 0.049 -0.080 12.783
0.059 -0.075 12.655 -0.014 0.049 -15.550 0.019 -0.066
0.027 -0.035 -0.014 12.655 -0.080 0.019 -15.550 0.107
-0.005 0.007 0.049 -0.080 12.783 -0.066 0.107 -15.722
total augmentation occupancy for first ion, spin component: 1
3.014 0.574 0.163 0.075 -0.013 0.066 0.030 -0.005
0.574 0.141 0.151 0.071 -0.013 0.030 0.014 -0.002
0.163 0.151 2.274 -0.020 0.072 0.283 -0.014 0.050
0.075 0.071 -0.020 2.288 -0.120 -0.014 0.286 -0.082
-0.013 -0.013 0.072 -0.120 2.465 0.050 -0.082 0.414
0.066 0.030 0.283 -0.014 0.050 0.040 -0.004 0.014
0.030 0.014 -0.014 0.286 -0.082 -0.004 0.041 -0.023
-0.005 -0.002 0.050 -0.082 0.414 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -6.69244 1007.15322 -120.47175 -60.22727 -29.75406 -579.61028
Hartree 733.57351 1416.80972 698.96528 -61.40896 -13.96148 -424.37669
E(xc) -204.25227 -203.48014 -204.50788 0.08963 -0.01105 -0.28578
Local -1306.01250 -2973.55678 -1175.57000 130.52464 42.05519 993.26920
n-local 17.13854 16.50410 15.78287 0.12755 -0.74080 -0.10475
augment 7.18266 6.30417 8.33354 -0.64687 0.18391 0.35556
Kinetic 749.07518 719.57191 767.05684 -8.17554 2.43704 10.36093
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4542665 -3.1607446 -2.8780563 0.2831845 0.2087343 -0.3918059
in kB -3.9321701 -5.0640734 -4.6111565 0.4537119 0.3344294 -0.6277426
external PRESSURE = -4.5358000 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.314E+02 0.186E+03 0.638E+02 0.331E+02 -.205E+03 -.727E+02 -.177E+01 0.190E+02 0.894E+01 -.651E-04 -.300E-03 0.303E-03
-.598E+02 -.435E+02 0.134E+03 0.546E+02 0.390E+02 -.147E+03 0.529E+01 0.430E+01 0.135E+02 0.341E-03 0.259E-03 0.225E-03
0.125E+02 0.479E+02 -.126E+03 0.182E+01 -.487E+02 0.133E+03 -.143E+02 0.700E+00 -.735E+01 -.549E-03 -.280E-03 0.865E-04
0.109E+03 -.152E+03 0.239E+02 -.140E+03 0.152E+03 -.432E+02 0.314E+02 0.715E-01 0.193E+02 -.449E-03 0.584E-03 0.234E-03
0.119E+03 0.131E+03 -.242E+01 -.122E+03 -.134E+03 0.185E+01 0.269E+01 0.226E+01 0.585E+00 -.453E-03 -.579E-03 0.583E-04
-.163E+03 0.614E+02 0.195E+02 0.167E+03 -.629E+02 -.187E+02 -.357E+01 0.159E+01 -.832E+00 0.629E-03 -.729E-03 0.361E-03
0.766E+02 -.266E+02 -.148E+03 -.786E+02 0.277E+02 0.151E+03 0.188E+01 -.995E+00 -.304E+01 -.354E-03 0.788E-03 0.941E-04
-.226E+02 -.145E+03 0.457E+02 0.215E+02 0.148E+03 -.456E+02 0.991E+00 -.325E+01 -.405E-01 -.150E-03 0.118E-02 0.777E-04
0.123E+02 0.428E+02 -.249E+02 -.125E+02 -.455E+02 0.267E+02 0.203E+00 0.267E+01 -.174E+01 -.561E-04 -.712E-04 0.166E-04
0.445E+02 0.123E+02 0.286E+02 -.470E+02 -.121E+02 -.307E+02 0.244E+01 -.229E+00 0.204E+01 -.310E-04 -.563E-04 0.640E-04
-.340E+02 0.271E+02 0.325E+02 0.356E+02 -.288E+02 -.348E+02 -.160E+01 0.168E+01 0.223E+01 0.565E-04 -.869E-04 -.609E-06
-.422E+02 0.197E+01 -.315E+02 0.440E+02 -.146E+01 0.341E+02 -.181E+01 -.429E+00 -.254E+01 0.693E-04 -.429E-04 0.508E-04
0.483E+02 0.293E+01 -.208E+02 -.515E+02 -.346E+01 0.213E+02 0.315E+01 0.445E+00 -.482E+00 -.169E-04 0.292E-04 0.259E-04
-.125E+02 -.112E+02 -.468E+02 0.141E+02 0.118E+02 0.495E+02 -.157E+01 -.513E+00 -.268E+01 -.243E-04 0.575E-04 0.483E-04
0.298E+02 -.235E+02 0.230E+02 -.328E+02 0.242E+02 -.236E+02 0.302E+01 -.707E+00 0.571E+00 0.360E-04 0.104E-03 0.218E-04
-.239E+02 -.264E+02 0.292E+02 0.257E+02 0.277E+02 -.312E+02 -.178E+01 -.136E+01 0.214E+01 -.324E-04 0.930E-04 0.238E-05
-.213E+02 -.290E+02 -.245E+02 0.221E+02 0.300E+02 0.272E+02 -.688E+00 -.100E+01 -.273E+01 -.418E-04 0.912E-04 -.361E-05
-.584E+02 -.762E+02 -.333E+01 0.647E+02 0.815E+02 0.302E+01 -.624E+01 -.545E+01 0.345E+00 -.293E-03 -.142E-03 0.396E-04
-----------------------------------------------------------------------------------------------
-.178E+02 -.188E+02 -.282E+02 -.568E-13 0.142E-12 -.453E-13 0.178E+02 0.188E+02 0.282E+02 -.139E-02 0.894E-03 0.170E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67587 2.41225 4.72355 -0.049503 -0.055656 0.005163
5.51051 4.75744 3.68741 0.102315 -0.158658 -0.023822
3.34004 3.79841 6.58382 0.013551 -0.158546 -0.084138
2.69888 6.43970 6.20425 0.033469 0.092204 0.010610
3.28373 2.49198 5.58879 0.046004 0.075685 0.017993
5.98191 3.31359 4.31185 0.081172 0.077273 -0.046453
2.66504 5.14716 7.23000 -0.092932 0.116584 0.104389
5.30304 6.38607 3.73561 -0.072976 0.097978 0.013141
3.18847 1.25268 6.39933 -0.002671 -0.031574 0.068527
2.14292 2.60251 4.64528 -0.084168 0.033096 -0.036842
6.71873 2.54511 3.27987 -0.006722 0.036112 -0.087187
6.83536 3.52874 5.51334 -0.018030 0.084997 0.034137
1.21822 4.92370 7.45387 -0.075997 -0.085953 0.038622
3.41301 5.40463 8.49291 0.002753 0.075601 -0.035431
3.87968 6.72496 3.45544 0.008391 -0.035807 -0.054674
6.17176 7.04263 2.70982 0.017250 -0.055697 0.118719
5.62857 6.89324 5.11140 0.068440 0.034339 -0.077858
3.44512 7.06037 6.18402 0.029654 -0.141980 0.035104
-----------------------------------------------------------------------------------
total drift: -0.001317 -0.006256 0.012940
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3929662028 eV
energy without entropy= -90.4102351902 energy(sigma->0) = -90.39872253
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.974 0.005 4.217
2 1.231 2.980 0.004 4.215
3 1.235 2.978 0.005 4.218
4 1.244 2.949 0.010 4.203
5 0.672 0.960 0.307 1.939
6 0.671 0.959 0.309 1.938
7 0.673 0.964 0.304 1.942
8 0.686 0.976 0.206 1.867
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 161.566
User time (sec): 160.706
System time (sec): 0.860
Elapsed time (sec): 161.725
Maximum memory used (kb): 896152.
Average memory used (kb): N/A
Minor page faults: 112363
Major page faults: 0
Voluntary context switches: 4245