./iterations/neb0_image05_iter206_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 06:06:18
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 0.474 0.244 0.489- 6 1.64 5 1.64
2 0.558 0.499 0.499- 8 1.65 6 1.65
3 0.281 0.364 0.639- 5 1.63 7 1.65
4 0.188 0.597 0.526- 18 1.00 7 1.66
5 0.327 0.227 0.562- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.602 0.343 0.467- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.244 0.522 0.663- 14 1.50 13 1.50 3 1.65 4 1.66
8 0.564 0.654 0.443- 17 1.50 16 1.50 15 1.50 2 1.65
9 0.339 0.118 0.662- 5 1.48
10 0.226 0.192 0.459- 5 1.49
11 0.645 0.336 0.326- 6 1.49
12 0.710 0.307 0.563- 6 1.49
13 0.134 0.522 0.765- 7 1.50
14 0.368 0.596 0.705- 7 1.50
15 0.477 0.731 0.538- 8 1.50
16 0.509 0.664 0.304- 8 1.50
17 0.704 0.706 0.441- 8 1.50
18 0.259 0.650 0.480- 4 1.00
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)
0.473643910 0.243923210 0.488851780
0.558473940 0.498979970 0.498535560
0.280986500 0.363690800 0.639053530
0.187910270 0.596779230 0.525705500
0.327337230 0.227409790 0.561883400
0.602108740 0.343119510 0.467451050
0.244061620 0.522459790 0.663319440
0.564061010 0.654022670 0.443184020
0.338712580 0.118093230 0.661504280
0.226217410 0.192035910 0.458670930
0.645423970 0.335748920 0.325519100
0.710003720 0.307128160 0.563078500
0.133958920 0.522087550 0.765490270
0.367818220 0.596200670 0.705264930
0.476849640 0.730818110 0.538440890
0.509371230 0.664276570 0.303799170
0.704425630 0.705617220 0.440876500
0.258721470 0.650126680 0.480429310
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)
0.47364391 0.24392321 0.48885178
0.55847394 0.49897997 0.49853556
0.28098650 0.36369080 0.63905353
0.18791027 0.59677923 0.52570550
0.32733723 0.22740979 0.56188340
0.60210874 0.34311951 0.46745105
0.24406162 0.52245979 0.66331944
0.56406101 0.65402267 0.44318402
0.33871258 0.11809323 0.66150428
0.22621741 0.19203591 0.45867093
0.64542397 0.33574892 0.32551910
0.71000372 0.30712816 0.56307850
0.13395892 0.52208755 0.76549027
0.36781822 0.59620067 0.70526493
0.47684964 0.73081811 0.53844089
0.50937123 0.66427657 0.30379917
0.70442563 0.70561722 0.44087650
0.25872147 0.65012668 0.48042931
position of ions in cartesian coordinates (Angst):
4.73643910 2.43923210 4.88851780
5.58473940 4.98979970 4.98535560
2.80986500 3.63690800 6.39053530
1.87910270 5.96779230 5.25705500
3.27337230 2.27409790 5.61883400
6.02108740 3.43119510 4.67451050
2.44061620 5.22459790 6.63319440
5.64061010 6.54022670 4.43184020
3.38712580 1.18093230 6.61504280
2.26217410 1.92035910 4.58670930
6.45423970 3.35748920 3.25519100
7.10003720 3.07128160 5.63078500
1.33958920 5.22087550 7.65490270
3.67818220 5.96200670 7.05264930
4.76849640 7.30818110 5.38440890
5.09371230 6.64276570 3.03799170
7.04425630 7.05617220 4.40876500
2.58721470 6.50126680 4.80429310
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3675634E+03 (-0.1429350E+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 = 939.31012939
-Hartree energ DENC = -2735.47336377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89912821
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00496879
eigenvalues EBANDS = -268.89231354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.56342949 eV
energy without entropy = 367.56839829 energy(sigma->0) = 367.56508576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3626143E+03 (-0.3481993E+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 = 939.31012939
-Hartree energ DENC = -2735.47336377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89912821
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00916387
eigenvalues EBANDS = -631.52071308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.94916262 eV
energy without entropy = 4.93999875 energy(sigma->0) = 4.94610800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1005146E+03 (-0.1001674E+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 = 939.31012939
-Hartree energ DENC = -2735.47336377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89912821
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02135273
eigenvalues EBANDS = -732.04750728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56544273 eV
energy without entropy = -95.58679546 energy(sigma->0) = -95.57256031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4381981E+01 (-0.4372547E+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 = 939.31012939
-Hartree energ DENC = -2735.47336377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89912821
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02890620
eigenvalues EBANDS = -736.43704221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.94742419 eV
energy without entropy = -99.97633039 energy(sigma->0) = -99.95705959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.8513390E-01 (-0.8509127E-01)
number of electron 50.0000044 magnetization
augmentation part 2.6600728 magnetization
Broyden mixing:
rms(total) = 0.22091E+01 rms(broyden)= 0.22081E+01
rms(prec ) = 0.27163E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2735.47336377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89912821
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02866518
eigenvalues EBANDS = -736.52193509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.03255809 eV
energy without entropy = -100.06122327 energy(sigma->0) = -100.04211315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8483990E+01 (-0.3064834E+01)
number of electron 50.0000039 magnetization
augmentation part 2.0980769 magnetization
Broyden mixing:
rms(total) = 0.11645E+01 rms(broyden)= 0.11641E+01
rms(prec ) = 0.12967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2837.32260396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59074474
PAW double counting = 3093.52589887 -3031.91316724
entropy T*S EENTRO = 0.02720972
eigenvalues EBANDS = -631.40193080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54856809 eV
energy without entropy = -91.57577781 energy(sigma->0) = -91.55763799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7937406E+00 (-0.1785953E+00)
number of electron 50.0000037 magnetization
augmentation part 2.0133337 magnetization
Broyden mixing:
rms(total) = 0.48133E+00 rms(broyden)= 0.48126E+00
rms(prec ) = 0.58673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
1.1321 1.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2862.73907549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62092772
PAW double counting = 4691.82530142 -4630.30772143
entropy T*S EENTRO = 0.02447287
eigenvalues EBANDS = -607.12401319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75482752 eV
energy without entropy = -90.77930039 energy(sigma->0) = -90.76298514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3710621E+00 (-0.5315518E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0366157 magnetization
Broyden mixing:
rms(total) = 0.16912E+00 rms(broyden)= 0.16911E+00
rms(prec ) = 0.22991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2119 1.0951 1.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2877.68155307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83668895
PAW double counting = 5395.24098526 -5333.72593426
entropy T*S EENTRO = 0.02089465
eigenvalues EBANDS = -593.02012755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38376543 eV
energy without entropy = -90.40466008 energy(sigma->0) = -90.39073031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8612532E-01 (-0.1408380E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0389678 magnetization
Broyden mixing:
rms(total) = 0.44299E-01 rms(broyden)= 0.44276E-01
rms(prec ) = 0.86602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
2.3273 1.1043 1.1043 1.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2893.79499437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86500755
PAW double counting = 5713.46307217 -5652.00878341
entropy T*S EENTRO = 0.02004479
eigenvalues EBANDS = -577.78726743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29764011 eV
energy without entropy = -90.31768491 energy(sigma->0) = -90.30432171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.6706645E-02 (-0.3943863E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0287172 magnetization
Broyden mixing:
rms(total) = 0.30476E-01 rms(broyden)= 0.30462E-01
rms(prec ) = 0.54732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
2.2302 2.2302 0.9193 1.1145 1.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2901.84320788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19186350
PAW double counting = 5739.73777737 -5678.29342176
entropy T*S EENTRO = 0.02069706
eigenvalues EBANDS = -570.04992235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29093347 eV
energy without entropy = -90.31163053 energy(sigma->0) = -90.29783249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2911460E-02 (-0.6329467E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0305779 magnetization
Broyden mixing:
rms(total) = 0.15218E-01 rms(broyden)= 0.15216E-01
rms(prec ) = 0.35181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5260
2.6328 2.0146 1.0629 1.0629 1.1913 1.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2903.48538581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17943490
PAW double counting = 5696.14684343 -5634.67290596
entropy T*S EENTRO = 0.02118013
eigenvalues EBANDS = -568.42829220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29384493 eV
energy without entropy = -90.31502505 energy(sigma->0) = -90.30090497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2505157E-02 (-0.5572675E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0338681 magnetization
Broyden mixing:
rms(total) = 0.10882E-01 rms(broyden)= 0.10873E-01
rms(prec ) = 0.23303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
2.6444 2.6444 0.9630 1.1410 1.1410 1.1210 1.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2906.04231186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25243938
PAW double counting = 5691.93694082 -5630.45194616
entropy T*S EENTRO = 0.02134969
eigenvalues EBANDS = -565.95810254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29635008 eV
energy without entropy = -90.31769978 energy(sigma->0) = -90.30346665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3166419E-02 (-0.1149419E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0338299 magnetization
Broyden mixing:
rms(total) = 0.78871E-02 rms(broyden)= 0.78860E-02
rms(prec ) = 0.15084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
3.7629 2.5864 2.0325 0.9141 1.0810 1.0810 1.1374 1.1374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2907.29173845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24170500
PAW double counting = 5668.64028190 -5607.14854645
entropy T*S EENTRO = 0.02198868
eigenvalues EBANDS = -564.70848778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29951650 eV
energy without entropy = -90.32150519 energy(sigma->0) = -90.30684607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3204062E-02 (-0.1520439E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0324560 magnetization
Broyden mixing:
rms(total) = 0.52951E-02 rms(broyden)= 0.52911E-02
rms(prec ) = 0.87981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8121
4.8157 2.6565 2.3270 1.1744 1.1744 0.9193 1.0736 1.0839 1.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2908.79527801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27416658
PAW double counting = 5681.08241503 -5619.59154095
entropy T*S EENTRO = 0.02272517
eigenvalues EBANDS = -563.24048897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30272057 eV
energy without entropy = -90.32544573 energy(sigma->0) = -90.31029562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2945803E-02 (-0.7790769E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0312477 magnetization
Broyden mixing:
rms(total) = 0.40802E-02 rms(broyden)= 0.40773E-02
rms(prec ) = 0.58650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8407
5.5840 2.7443 2.2453 1.6574 1.1100 1.1100 1.0863 1.0863 0.8829 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2909.34192362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28570134
PAW double counting = 5684.82038500 -5623.33306406
entropy T*S EENTRO = 0.02303926
eigenvalues EBANDS = -562.70508488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30566637 eV
energy without entropy = -90.32870563 energy(sigma->0) = -90.31334612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1178561E-02 (-0.4526820E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0326612 magnetization
Broyden mixing:
rms(total) = 0.33715E-02 rms(broyden)= 0.33693E-02
rms(prec ) = 0.46448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9263
6.5155 3.1612 2.4962 1.8518 0.9160 1.0181 1.0181 1.1017 1.1017 1.0044
1.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2909.18334265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26892946
PAW double counting = 5679.80658655 -5618.31452410
entropy T*S EENTRO = 0.02323869
eigenvalues EBANDS = -562.85301348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30684493 eV
energy without entropy = -90.33008362 energy(sigma->0) = -90.31459116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6423012E-03 (-0.1882479E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0329499 magnetization
Broyden mixing:
rms(total) = 0.16873E-02 rms(broyden)= 0.16858E-02
rms(prec ) = 0.23298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8551
6.7150 3.1114 2.4745 1.9684 1.0234 1.0234 1.1180 1.1180 1.0635 1.0635
0.9446 0.6370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2909.25288849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26969240
PAW double counting = 5681.95677360 -5620.46469751
entropy T*S EENTRO = 0.02349884
eigenvalues EBANDS = -562.78514665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30748723 eV
energy without entropy = -90.33098607 energy(sigma->0) = -90.31532018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1774464E-03 (-0.7837892E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0325521 magnetization
Broyden mixing:
rms(total) = 0.13130E-02 rms(broyden)= 0.13120E-02
rms(prec ) = 0.18184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
7.1175 3.4530 2.5212 2.2935 1.5368 0.9935 0.9935 1.0634 1.0634 0.9759
0.9759 0.8929 0.8929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2909.24927247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26986856
PAW double counting = 5682.43573184 -5620.94413860
entropy T*S EENTRO = 0.02354279
eigenvalues EBANDS = -562.78867739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30766468 eV
energy without entropy = -90.33120747 energy(sigma->0) = -90.31551227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.2246478E-03 (-0.3099813E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0324008 magnetization
Broyden mixing:
rms(total) = 0.10835E-02 rms(broyden)= 0.10832E-02
rms(prec ) = 0.14476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9377
7.6462 4.0396 2.7199 2.3295 1.7318 0.9524 0.9524 1.0642 1.0642 1.0114
1.0114 0.9325 0.8363 0.8363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2909.23645586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26934495
PAW double counting = 5682.78678899 -5621.29530139
entropy T*S EENTRO = 0.02362035
eigenvalues EBANDS = -562.80116695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30788933 eV
energy without entropy = -90.33150967 energy(sigma->0) = -90.31576277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4917104E-04 (-0.5398274E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0323967 magnetization
Broyden mixing:
rms(total) = 0.72992E-03 rms(broyden)= 0.72983E-03
rms(prec ) = 0.98771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9022
7.7094 4.2253 2.7278 2.3687 1.7316 1.0136 1.0136 1.0828 1.0828 1.0274
1.0274 0.9285 0.9310 0.9310 0.7324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2909.22724273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26894380
PAW double counting = 5682.62447217 -5621.13295420
entropy T*S EENTRO = 0.02367010
eigenvalues EBANDS = -562.81010823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30793850 eV
energy without entropy = -90.33160860 energy(sigma->0) = -90.31582853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2725316E-04 (-0.1930831E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0325366 magnetization
Broyden mixing:
rms(total) = 0.39724E-03 rms(broyden)= 0.39595E-03
rms(prec ) = 0.58349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9238
7.9913 4.5483 2.5949 2.5949 1.6711 1.4433 1.0336 1.0336 1.1280 1.1280
1.0190 1.0190 0.9322 0.9322 0.8559 0.8559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2909.21013677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26816047
PAW double counting = 5682.06678280 -5620.57525134
entropy T*S EENTRO = 0.02372134
eigenvalues EBANDS = -562.82652283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30796575 eV
energy without entropy = -90.33168709 energy(sigma->0) = -90.31587286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.1327918E-04 (-0.3265236E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0324937 magnetization
Broyden mixing:
rms(total) = 0.29432E-03 rms(broyden)= 0.29417E-03
rms(prec ) = 0.42985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9314
8.3194 4.7466 2.8520 2.5058 1.7810 1.7810 1.0427 1.0427 1.0452 1.0452
1.0433 1.0433 0.9615 0.9615 0.8720 0.8720 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2909.21741955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26863992
PAW double counting = 5682.14067173 -5620.64951182
entropy T*S EENTRO = 0.02377070
eigenvalues EBANDS = -562.81941059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30797903 eV
energy without entropy = -90.33174973 energy(sigma->0) = -90.31590260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2638836E-05 (-0.1106074E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0324937 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.31012939
-Hartree energ DENC = -2909.21695955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26867717
PAW double counting = 5682.15188018 -5620.66074430
entropy T*S EENTRO = 0.02379845
eigenvalues EBANDS = -562.81991422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30798167 eV
energy without entropy = -90.33178012 energy(sigma->0) = -90.31591449
--------------------------------------------------------------------------------------------------------
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 -79.7887 2 -79.7552 3 -79.5669 4 -79.5246 5 -93.1121
6 -93.2000 7 -92.8933 8 -92.9348 9 -39.6686 10 -39.6684
11 -39.7560 12 -39.7619 13 -39.4051 14 -39.3990 15 -39.9282
16 -39.8396 17 -39.8744 18 -43.5916
E-fermi : -5.7795 XC(G=0): -2.6297 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2102 2.00000
2 -23.9198 2.00000
3 -23.6533 2.00000
4 -23.3236 2.00000
5 -14.0875 2.00000
6 -13.4125 2.00000
7 -12.4601 2.00000
8 -11.4385 2.00000
9 -10.5951 2.00000
10 -9.7403 2.00000
11 -9.6829 2.00000
12 -9.2943 2.00000
13 -8.8677 2.00000
14 -8.7841 2.00000
15 -8.4425 2.00000
16 -8.0372 2.00000
17 -7.9047 2.00000
18 -7.7944 2.00000
19 -7.2037 2.00000
20 -6.9378 2.00000
21 -6.6807 2.00000
22 -6.5857 2.00000
23 -6.3277 2.00074
24 -6.0840 2.05327
25 -5.9271 1.94476
26 -0.1553 0.00000
27 0.0793 0.00000
28 0.3468 0.00000
29 0.6102 0.00000
30 0.7171 0.00000
31 1.3337 0.00000
32 1.3791 0.00000
33 1.5332 0.00000
34 1.5623 0.00000
35 1.8406 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2107 2.00000
2 -23.9202 2.00000
3 -23.6537 2.00000
4 -23.3242 2.00000
5 -14.0876 2.00000
6 -13.4129 2.00000
7 -12.4607 2.00000
8 -11.4382 2.00000
9 -10.5960 2.00000
10 -9.7396 2.00000
11 -9.6821 2.00000
12 -9.2953 2.00000
13 -8.8706 2.00000
14 -8.7849 2.00000
15 -8.4430 2.00000
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17 -7.9023 2.00000
18 -7.7922 2.00000
19 -7.2060 2.00000
20 -6.9400 2.00000
21 -6.6835 2.00000
22 -6.5851 2.00000
23 -6.3289 2.00072
24 -6.0839 2.05332
25 -5.9300 1.95365
26 -0.0686 0.00000
27 0.2668 0.00000
28 0.3387 0.00000
29 0.5585 0.00000
30 0.8010 0.00000
31 0.9641 0.00000
32 1.2379 0.00000
33 1.4093 0.00000
34 1.5827 0.00000
35 1.6988 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2107 2.00000
2 -23.9203 2.00000
3 -23.6539 2.00000
4 -23.3241 2.00000
5 -14.0872 2.00000
6 -13.4131 2.00000
7 -12.4617 2.00000
8 -11.4391 2.00000
9 -10.5912 2.00000
10 -9.7397 2.00000
11 -9.6894 2.00000
12 -9.2941 2.00000
13 -8.8647 2.00000
14 -8.7851 2.00000
15 -8.4456 2.00000
16 -8.0448 2.00000
17 -7.9000 2.00000
18 -7.7955 2.00000
19 -7.2042 2.00000
20 -6.9352 2.00000
21 -6.6832 2.00000
22 -6.5861 2.00000
23 -6.3298 2.00070
24 -6.0825 2.05395
25 -5.9250 1.93837
26 -0.1146 0.00000
27 0.1139 0.00000
28 0.5422 0.00000
29 0.5969 0.00000
30 0.6068 0.00000
31 1.0478 0.00000
32 1.3441 0.00000
33 1.4029 0.00000
34 1.5197 0.00000
35 1.7633 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2107 2.00000
2 -23.9202 2.00000
3 -23.6539 2.00000
4 -23.3240 2.00000
5 -14.0877 2.00000
6 -13.4128 2.00000
7 -12.4605 2.00000
8 -11.4390 2.00000
9 -10.5953 2.00000
10 -9.7407 2.00000
11 -9.6832 2.00000
12 -9.2949 2.00000
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22 -6.5862 2.00000
23 -6.3289 2.00072
24 -6.0842 2.05316
25 -5.9282 1.94821
26 -0.1594 0.00000
27 0.0973 0.00000
28 0.5300 0.00000
29 0.6299 0.00000
30 0.7464 0.00000
31 0.9558 0.00000
32 1.3387 0.00000
33 1.5059 0.00000
34 1.6415 0.00000
35 1.6773 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2106 2.00000
2 -23.9203 2.00000
3 -23.6539 2.00000
4 -23.3241 2.00000
5 -14.0871 2.00000
6 -13.4131 2.00000
7 -12.4620 2.00000
8 -11.4381 2.00000
9 -10.5916 2.00000
10 -9.7387 2.00000
11 -9.6883 2.00000
12 -9.2946 2.00000
13 -8.8673 2.00000
14 -8.7853 2.00000
15 -8.4454 2.00000
16 -8.0473 2.00000
17 -7.8967 2.00000
18 -7.7930 2.00000
19 -7.2059 2.00000
20 -6.9365 2.00000
21 -6.6853 2.00000
22 -6.5847 2.00000
23 -6.3304 2.00069
24 -6.0816 2.05438
25 -5.9269 1.94413
26 -0.0086 0.00000
27 0.2413 0.00000
28 0.4364 0.00000
29 0.6474 0.00000
30 0.7402 0.00000
31 0.9795 0.00000
32 1.2182 0.00000
33 1.2844 0.00000
34 1.4428 0.00000
35 1.4662 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2107 2.00000
2 -23.9201 2.00000
3 -23.6539 2.00000
4 -23.3240 2.00000
5 -14.0871 2.00000
6 -13.4130 2.00000
7 -12.4617 2.00000
8 -11.4390 2.00000
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14 -8.7850 2.00000
15 -8.4457 2.00000
16 -8.0447 2.00000
17 -7.8999 2.00000
18 -7.7955 2.00000
19 -7.2038 2.00000
20 -6.9355 2.00000
21 -6.6829 2.00000
22 -6.5860 2.00000
23 -6.3302 2.00069
24 -6.0820 2.05417
25 -5.9251 1.93856
26 -0.1205 0.00000
27 0.1205 0.00000
28 0.5481 0.00000
29 0.7277 0.00000
30 0.8217 0.00000
31 1.0324 0.00000
32 1.0915 0.00000
33 1.3076 0.00000
34 1.4458 0.00000
35 1.5671 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2106 2.00000
2 -23.9202 2.00000
3 -23.6538 2.00000
4 -23.3242 2.00000
5 -14.0877 2.00000
6 -13.4128 2.00000
7 -12.4607 2.00000
8 -11.4381 2.00000
9 -10.5958 2.00000
10 -9.7396 2.00000
11 -9.6823 2.00000
12 -9.2953 2.00000
13 -8.8706 2.00000
14 -8.7849 2.00000
15 -8.4431 2.00000
16 -8.0401 2.00000
17 -7.9021 2.00000
18 -7.7921 2.00000
19 -7.2055 2.00000
20 -6.9405 2.00000
21 -6.6836 2.00000
22 -6.5847 2.00000
23 -6.3296 2.00070
24 -6.0831 2.05366
25 -5.9297 1.95302
26 -0.0702 0.00000
27 0.2298 0.00000
28 0.4757 0.00000
29 0.6151 0.00000
30 0.8874 0.00000
31 1.0125 0.00000
32 1.0892 0.00000
33 1.2988 0.00000
34 1.5184 0.00000
35 1.6130 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2103 2.00000
2 -23.9197 2.00000
3 -23.6534 2.00000
4 -23.3238 2.00000
5 -14.0870 2.00000
6 -13.4129 2.00000
7 -12.4618 2.00000
8 -11.4376 2.00000
9 -10.5913 2.00000
10 -9.7385 2.00000
11 -9.6880 2.00000
12 -9.2944 2.00000
13 -8.8670 2.00000
14 -8.7849 2.00000
15 -8.4452 2.00000
16 -8.0469 2.00000
17 -7.8962 2.00000
18 -7.7924 2.00000
19 -7.2050 2.00000
20 -6.9362 2.00000
21 -6.6846 2.00000
22 -6.5838 2.00000
23 -6.3305 2.00069
24 -6.0803 2.05492
25 -5.9264 1.94282
26 -0.0061 0.00000
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28 0.4625 0.00000
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31 1.0203 0.00000
32 1.1236 0.00000
33 1.2352 0.00000
34 1.2907 0.00000
35 1.5673 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
13.695 -16.782 -0.040 -0.024 0.007 0.050 0.030 -0.008
-16.782 20.593 0.051 0.031 -0.009 -0.064 -0.038 0.011
-0.040 0.051 -10.278 0.010 -0.051 12.700 -0.014 0.069
-0.024 0.031 0.010 -10.258 0.046 -0.014 12.674 -0.061
0.007 -0.009 -0.051 0.046 -10.371 0.069 -0.061 12.825
0.050 -0.064 12.700 -0.014 0.069 -15.613 0.018 -0.092
0.030 -0.038 -0.014 12.674 -0.061 0.018 -15.578 0.083
-0.008 0.011 0.069 -0.061 12.825 -0.092 0.083 -15.781
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.141 0.084 -0.025 0.057 0.034 -0.010
0.575 0.140 0.130 0.078 -0.022 0.026 0.016 -0.005
0.141 0.130 2.288 -0.024 0.106 0.293 -0.014 0.071
0.084 0.078 -0.024 2.262 -0.092 -0.014 0.268 -0.063
-0.025 -0.022 0.106 -0.092 2.474 0.071 -0.064 0.420
0.057 0.026 0.293 -0.014 0.071 0.042 -0.005 0.020
0.034 0.016 -0.014 0.268 -0.064 -0.005 0.037 -0.018
-0.010 -0.005 0.071 -0.063 0.420 0.020 -0.018 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 572.45286 1041.57844 -674.72321 -41.93020 -95.21887 -428.12364
Hartree 1251.23336 1457.83529 200.15666 -43.00507 -52.62951 -293.89932
E(xc) -203.95303 -203.29495 -204.31721 0.06726 -0.10767 -0.35696
Local -2403.74863 -3052.28878 -118.90213 90.44742 140.43196 707.18320
n-local 17.04619 16.12883 17.18700 0.94734 -1.57943 -0.31814
augment 7.22447 6.51008 7.83252 -0.49466 0.59933 0.71314
Kinetic 748.23490 722.60582 761.90343 -6.51556 8.55678 15.24923
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9768073 -3.3922052 -3.3298742 -0.4834699 0.0525791 0.4475154
in kB -6.3715506 -5.4349143 -5.3350489 -0.7746045 0.0842411 0.7169991
external PRESSURE = -5.7138379 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
-----------------------------------------------------------------------------------------------
-.527E+02 0.179E+03 0.800E+02 0.555E+02 -.195E+03 -.898E+02 -.273E+01 0.163E+02 0.978E+01 -.405E-03 -.251E-02 -.645E-03
-.832E+02 -.708E+02 -.232E+02 0.739E+02 0.703E+02 0.405E+02 0.932E+01 0.317E+00 -.174E+02 0.898E-03 -.156E-02 -.122E-02
0.887E+02 0.656E+02 -.133E+03 -.914E+02 -.689E+02 0.144E+03 0.270E+01 0.323E+01 -.111E+02 -.152E-03 -.337E-02 -.517E-03
0.166E+03 -.107E+03 0.878E+02 -.203E+03 0.102E+03 -.966E+02 0.382E+02 0.599E+01 0.838E+01 -.123E-02 -.285E-03 -.127E-02
0.857E+02 0.155E+03 -.490E+01 -.880E+02 -.158E+03 0.514E+01 0.212E+01 0.303E+01 -.142E+00 -.522E-03 -.112E-02 -.153E-03
-.160E+03 0.637E+02 0.547E+02 0.163E+03 -.640E+02 -.560E+02 -.333E+01 0.568E+00 0.122E+01 0.435E-03 -.243E-02 -.333E-03
0.434E+02 -.749E+02 -.145E+03 -.429E+02 0.780E+02 0.147E+03 -.479E+00 -.320E+01 -.189E+01 -.275E-03 -.129E-02 -.109E-02
-.465E+02 -.146E+03 0.606E+02 0.465E+02 0.148E+03 -.617E+02 -.652E-01 -.241E+01 0.113E+01 0.150E-03 0.136E-02 -.620E-03
0.424E+01 0.413E+02 -.319E+02 -.398E+01 -.437E+02 0.341E+02 -.237E+00 0.236E+01 -.215E+01 -.544E-04 -.550E-04 -.986E-04
0.363E+02 0.253E+02 0.311E+02 -.385E+02 -.260E+02 -.333E+02 0.217E+01 0.753E+00 0.219E+01 0.685E-05 -.204E-03 -.112E-04
-.256E+02 0.105E+02 0.477E+02 0.266E+02 -.107E+02 -.508E+02 -.919E+00 0.145E+00 0.305E+01 0.502E-04 -.352E-03 -.440E-04
-.426E+02 0.175E+02 -.237E+02 0.449E+02 -.183E+02 0.258E+02 -.232E+01 0.752E+00 -.207E+01 0.123E-03 -.360E-03 -.439E-04
0.339E+02 -.713E+01 -.412E+02 -.360E+02 0.719E+01 0.430E+02 0.228E+01 0.264E-01 -.212E+01 -.113E-03 -.234E-03 -.233E-05
-.219E+02 -.297E+02 -.366E+02 0.242E+02 0.311E+02 0.376E+02 -.256E+01 -.152E+01 -.841E+00 0.768E-04 0.787E-04 0.203E-04
0.494E+01 -.372E+02 -.165E+02 -.651E+01 0.388E+02 0.183E+02 0.172E+01 -.153E+01 -.199E+01 -.540E-04 0.475E-03 -.651E-04
0.526E+01 -.172E+02 0.437E+02 -.636E+01 0.174E+02 -.465E+02 0.108E+01 -.220E+00 0.284E+01 -.668E-04 0.163E-03 -.994E-04
-.359E+02 -.245E+02 0.646E+01 0.387E+02 0.256E+02 -.643E+01 -.292E+01 -.107E+01 0.652E-01 0.886E-04 0.222E-03 -.475E-04
-.393E+02 -.629E+02 0.515E+02 0.437E+02 0.665E+02 -.547E+02 -.520E+01 -.414E+01 0.359E+01 -.359E-03 -.299E-04 -.106E-04
-----------------------------------------------------------------------------------------------
-.389E+02 -.193E+02 0.749E+01 -.711E-14 -.171E-12 -.711E-14 0.388E+02 0.194E+02 -.746E+01 -.140E-02 -.115E-01 -.625E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73644 2.43923 4.88852 0.029440 0.027933 -0.040704
5.58474 4.98980 4.98536 0.059155 -0.108728 -0.050642
2.80986 3.63691 6.39054 0.000741 -0.007374 -0.030838
1.87910 5.96779 5.25706 0.759963 0.484680 -0.394796
3.27337 2.27410 5.61883 -0.149103 0.104297 0.096165
6.02109 3.43120 4.67451 -0.007773 0.256433 -0.021484
2.44062 5.22460 6.63319 -0.013969 -0.061736 0.249629
5.64061 6.54023 4.43184 -0.024336 0.087673 0.017050
3.38713 1.18093 6.61504 0.030356 -0.040162 0.096542
2.26217 1.92036 4.58671 0.023436 0.026444 -0.085064
6.45424 3.35749 3.25519 0.049064 -0.139574 -0.050596
7.10004 3.07128 5.63079 0.012427 -0.088714 -0.014364
1.33959 5.22088 7.65490 0.213209 0.091116 -0.257484
3.67818 5.96201 7.05265 -0.211194 -0.189848 0.124341
4.76850 7.30818 5.38441 0.155062 0.088177 -0.215955
5.09371 6.64277 3.03799 -0.021225 -0.040482 0.101125
7.04426 7.05617 4.40877 -0.093823 0.020034 0.092664
2.58721 6.50127 4.80429 -0.811429 -0.510167 0.384411
-----------------------------------------------------------------------------------
total drift: -0.008263 0.021533 0.022974
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3079816673 eV
energy without entropy= -90.3317801219 energy(sigma->0) = -90.31591449
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.976 0.005 4.217
2 1.235 2.972 0.005 4.212
3 1.232 2.983 0.004 4.219
4 1.249 2.922 0.010 4.181
5 0.670 0.958 0.312 1.940
6 0.672 0.959 0.307 1.938
7 0.672 0.950 0.293 1.915
8 0.687 0.976 0.202 1.865
9 0.153 0.001 0.000 0.153
10 0.152 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 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.150
18 0.148 0.005 0.000 0.153
--------------------------------------------------
tot 9.16 15.70 1.14 26.01
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.526
User time (sec): 161.670
System time (sec): 0.856
Elapsed time (sec): 162.844
Maximum memory used (kb): 898984.
Average memory used (kb): N/A
Minor page faults: 174399
Major page faults: 0
Voluntary context switches: 5198