./iterations/neb0_image08_iter2_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 20:32:29
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 0.471 0.218 0.494- 6 1.64 5 1.64
2 0.565 0.452 0.394- 8 1.63 6 1.64
3 0.327 0.360 0.673- 7 1.59 5 1.64
4 0.349 0.594 0.557- 7 1.59 8 2.08
5 0.335 0.221 0.586- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.604 0.300 0.443- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.288 0.514 0.680- 13 1.46 14 1.47 4 1.59 3 1.59
8 0.515 0.602 0.432- 16 1.40 17 1.44 2 1.63 4 2.08
9 0.341 0.108 0.681- 5 1.48
10 0.218 0.212 0.495- 5 1.48
11 0.660 0.228 0.327- 6 1.48
12 0.702 0.310 0.555- 6 1.48
13 0.143 0.526 0.671- 7 1.46
14 0.346 0.567 0.805- 7 1.47
15 0.330 0.874 0.397-
16 0.510 0.678 0.314- 8 1.40
17 0.601 0.666 0.527- 8 1.44
18 0.306 0.841 0.501-
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)
0.471451210 0.218404380 0.493826800
0.565152380 0.451967170 0.394048290
0.326629600 0.359624590 0.672629580
0.349196080 0.593986150 0.557406250
0.335324180 0.221131680 0.585570860
0.604213840 0.300423860 0.443192080
0.288416900 0.513934410 0.680073290
0.514621230 0.602121320 0.431884270
0.340675310 0.108466410 0.681144980
0.218166920 0.211726830 0.495142140
0.659725430 0.228193390 0.326852710
0.701656400 0.309599710 0.554824560
0.142930050 0.526328300 0.670763610
0.345526900 0.567263290 0.804738910
0.329549920 0.873785820 0.396660420
0.509655930 0.678366020 0.314467740
0.601278840 0.666416810 0.526959050
0.305915020 0.840777820 0.500872470
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)
0.47145121 0.21840438 0.49382680
0.56515238 0.45196717 0.39404829
0.32662960 0.35962459 0.67262958
0.34919608 0.59398615 0.55740625
0.33532418 0.22113168 0.58557086
0.60421384 0.30042386 0.44319208
0.28841690 0.51393441 0.68007329
0.51462123 0.60212132 0.43188427
0.34067531 0.10846641 0.68114498
0.21816692 0.21172683 0.49514214
0.65972543 0.22819339 0.32685271
0.70165640 0.30959971 0.55482456
0.14293005 0.52632830 0.67076361
0.34552690 0.56726329 0.80473891
0.32954992 0.87378582 0.39666042
0.50965593 0.67836602 0.31446774
0.60127884 0.66641681 0.52695905
0.30591502 0.84077782 0.50087247
position of ions in cartesian coordinates (Angst):
4.71451210 2.18404380 4.93826800
5.65152380 4.51967170 3.94048290
3.26629600 3.59624590 6.72629580
3.49196080 5.93986150 5.57406250
3.35324180 2.21131680 5.85570860
6.04213840 3.00423860 4.43192080
2.88416900 5.13934410 6.80073290
5.14621230 6.02121320 4.31884270
3.40675310 1.08466410 6.81144980
2.18166920 2.11726830 4.95142140
6.59725430 2.28193390 3.26852710
7.01656400 3.09599710 5.54824560
1.42930050 5.26328300 6.70763610
3.45526900 5.67263290 8.04738910
3.29549920 8.73785820 3.96660420
5.09655930 6.78366020 3.14467740
6.01278840 6.66416810 5.26959050
3.05915020 8.40777820 5.00872470
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
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) : 0.3705129E+03 (-0.1424757E+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 = 1007.60526256
-Hartree energ DENC = -2805.21450389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.56377240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00423052
eigenvalues EBANDS = -264.17068919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.51289040 eV
energy without entropy = 370.50865988 energy(sigma->0) = 370.51148022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.3654423E+03 (-0.3531014E+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 = 1007.60526256
-Hartree energ DENC = -2805.21450389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.56377240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00433645
eigenvalues EBANDS = -629.61310158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.07058394 eV
energy without entropy = 5.06624749 energy(sigma->0) = 5.06913846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9915085E+02 (-0.9871473E+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 = 1007.60526256
-Hartree energ DENC = -2805.21450389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.56377240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02219299
eigenvalues EBANDS = -728.78180445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.08026240 eV
energy without entropy = -94.10245538 energy(sigma->0) = -94.08766006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4570252E+01 (-0.4560711E+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 = 1007.60526256
-Hartree energ DENC = -2805.21450389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.56377240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03644216
eigenvalues EBANDS = -733.36630515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.65051391 eV
energy without entropy = -98.68695607 energy(sigma->0) = -98.66266130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8979249E-01 (-0.8975774E-01)
number of electron 49.9999948 magnetization
augmentation part 2.6806433 magnetization
Broyden mixing:
rms(total) = 0.22749E+01 rms(broyden)= 0.22740E+01
rms(prec ) = 0.27921E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2805.21450389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.56377240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03617968
eigenvalues EBANDS = -733.45583515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.74030640 eV
energy without entropy = -98.77648608 energy(sigma->0) = -98.75236629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) : 0.8895924E+01 (-0.3127479E+01)
number of electron 49.9999956 magnetization
augmentation part 2.0856649 magnetization
Broyden mixing:
rms(total) = 0.11936E+01 rms(broyden)= 0.11932E+01
rms(prec ) = 0.13274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2908.44610365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.33869099
PAW double counting = 3154.99144787 -3093.38879306
entropy T*S EENTRO = 0.01186468
eigenvalues EBANDS = -626.59190343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84438284 eV
energy without entropy = -89.85624752 energy(sigma->0) = -89.84833773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8603420E+00 (-0.1636579E+00)
number of electron 49.9999956 magnetization
augmentation part 2.0142261 magnetization
Broyden mixing:
rms(total) = 0.49706E+00 rms(broyden)= 0.49699E+00
rms(prec ) = 0.60517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
1.0726 1.4638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2932.07607227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.23347410
PAW double counting = 4805.06361707 -4743.54596361
entropy T*S EENTRO = 0.01161833
eigenvalues EBANDS = -603.91112824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98404086 eV
energy without entropy = -88.99565920 energy(sigma->0) = -88.98791364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3957429E+00 (-0.6577450E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0321463 magnetization
Broyden mixing:
rms(total) = 0.16906E+00 rms(broyden)= 0.16904E+00
rms(prec ) = 0.23310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
2.1421 1.0932 1.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2948.88101284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.54155423
PAW double counting = 5630.08138076 -5568.59128078
entropy T*S EENTRO = 0.01159850
eigenvalues EBANDS = -587.99095160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58829797 eV
energy without entropy = -88.59989648 energy(sigma->0) = -88.59216414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8965422E-01 (-0.1389531E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0294770 magnetization
Broyden mixing:
rms(total) = 0.51658E-01 rms(broyden)= 0.51639E-01
rms(prec ) = 0.96728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
2.3235 1.0347 1.0347 1.3333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2964.50460903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48508285
PAW double counting = 5925.97388401 -5864.54240716
entropy T*S EENTRO = 0.01159769
eigenvalues EBANDS = -573.16260588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49864375 eV
energy without entropy = -88.51024145 energy(sigma->0) = -88.50250965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1221749E-01 (-0.2228367E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0262757 magnetization
Broyden mixing:
rms(total) = 0.28381E-01 rms(broyden)= 0.28374E-01
rms(prec ) = 0.62860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
2.1878 2.1878 0.9163 1.0879 1.0879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2970.86229558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.73968691
PAW double counting = 5959.11729129 -5897.68968144
entropy T*S EENTRO = 0.01159784
eigenvalues EBANDS = -567.04343904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.48642627 eV
energy without entropy = -88.49802411 energy(sigma->0) = -88.49029221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4177373E-04 (-0.9148620E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0273661 magnetization
Broyden mixing:
rms(total) = 0.15903E-01 rms(broyden)= 0.15897E-01
rms(prec ) = 0.40199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
2.6182 2.1437 1.0426 1.0426 1.0852 1.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2974.75784972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81353911
PAW double counting = 5930.95171795 -5869.50592651
entropy T*S EENTRO = 0.01159796
eigenvalues EBANDS = -563.23996059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.48646804 eV
energy without entropy = -88.49806600 energy(sigma->0) = -88.49033402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.2786798E-02 (-0.5027276E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0261996 magnetization
Broyden mixing:
rms(total) = 0.11071E-01 rms(broyden)= 0.11066E-01
rms(prec ) = 0.25477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
2.6524 2.6524 1.2084 1.2084 0.9680 1.0018 1.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2977.81771412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88708006
PAW double counting = 5928.65310736 -5867.19668928
entropy T*S EENTRO = 0.01159780
eigenvalues EBANDS = -560.26705042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.48925484 eV
energy without entropy = -88.50085264 energy(sigma->0) = -88.49312077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4128640E-02 (-0.1927527E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0284259 magnetization
Broyden mixing:
rms(total) = 0.90809E-02 rms(broyden)= 0.90787E-02
rms(prec ) = 0.16646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
3.2575 2.6486 1.9456 0.9196 1.1350 1.1350 1.0482 1.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2979.16084343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87261543
PAW double counting = 5902.49220389 -5841.02199527
entropy T*S EENTRO = 0.01159779
eigenvalues EBANDS = -558.92737564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49338348 eV
energy without entropy = -88.50498126 energy(sigma->0) = -88.49724941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3720046E-02 (-0.1682339E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0269482 magnetization
Broyden mixing:
rms(total) = 0.50663E-02 rms(broyden)= 0.50634E-02
rms(prec ) = 0.90489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7454
4.6848 2.6021 2.1742 0.9104 1.1178 1.0986 1.0986 1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2980.83496468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91469754
PAW double counting = 5912.18699296 -5850.71992837
entropy T*S EENTRO = 0.01159779
eigenvalues EBANDS = -557.29591251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49710352 eV
energy without entropy = -88.50870131 energy(sigma->0) = -88.50096945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2021535E-02 (-0.3617588E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0264101 magnetization
Broyden mixing:
rms(total) = 0.31770E-02 rms(broyden)= 0.31758E-02
rms(prec ) = 0.56101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
5.0523 2.4123 2.3505 1.0597 1.0597 1.1605 1.1605 0.9543 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2981.11849319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91265064
PAW double counting = 5911.46979416 -5850.00280537
entropy T*S EENTRO = 0.01159776
eigenvalues EBANDS = -557.01228281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49912506 eV
energy without entropy = -88.51072282 energy(sigma->0) = -88.50299098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.1846063E-02 (-0.3056614E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0272494 magnetization
Broyden mixing:
rms(total) = 0.20566E-02 rms(broyden)= 0.20549E-02
rms(prec ) = 0.36015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9186
6.5390 2.8099 2.5114 1.8845 1.0395 1.0395 1.1338 1.1338 0.9383 1.0378
1.0378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2981.20608068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90820645
PAW double counting = 5911.40864454 -5849.94099983
entropy T*S EENTRO = 0.01159780
eigenvalues EBANDS = -556.92275316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50097112 eV
energy without entropy = -88.51256892 energy(sigma->0) = -88.50483705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.1098679E-02 (-0.1265255E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0270456 magnetization
Broyden mixing:
rms(total) = 0.12750E-02 rms(broyden)= 0.12743E-02
rms(prec ) = 0.19736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
6.7930 2.8945 2.4518 2.2406 1.1524 1.1524 1.0623 1.0623 1.0332 1.0332
0.9297 0.8030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2981.23649871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90497698
PAW double counting = 5912.17383732 -5850.70741087
entropy T*S EENTRO = 0.01159784
eigenvalues EBANDS = -556.88898613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50206980 eV
energy without entropy = -88.51366764 energy(sigma->0) = -88.50593575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3776416E-03 (-0.6172743E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0270340 magnetization
Broyden mixing:
rms(total) = 0.86474E-03 rms(broyden)= 0.86397E-03
rms(prec ) = 0.12907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9226
7.0214 3.5977 2.5490 2.0782 1.5276 1.0328 1.0328 1.1260 1.1260 1.0507
1.0507 0.9257 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2981.20289917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90210312
PAW double counting = 5912.01349038 -5850.54653659
entropy T*S EENTRO = 0.01159785
eigenvalues EBANDS = -556.92061679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50244744 eV
energy without entropy = -88.51404529 energy(sigma->0) = -88.50631339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1738212E-03 (-0.1798500E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0269781 magnetization
Broyden mixing:
rms(total) = 0.64471E-03 rms(broyden)= 0.64456E-03
rms(prec ) = 0.86964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9049
7.1179 3.7599 2.4078 2.4078 1.8074 1.0611 1.0611 1.0255 1.0255 0.9297
1.0629 1.0629 0.9698 0.9698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2981.21589089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90290356
PAW double counting = 5912.94572633 -5851.47878113
entropy T*S EENTRO = 0.01159785
eigenvalues EBANDS = -556.90859075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50262126 eV
energy without entropy = -88.51421912 energy(sigma->0) = -88.50648721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.7819837E-04 (-0.1410997E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0270312 magnetization
Broyden mixing:
rms(total) = 0.37131E-03 rms(broyden)= 0.37101E-03
rms(prec ) = 0.51535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9710
7.5482 4.4381 2.6922 2.4064 1.5821 1.5821 1.0635 1.0635 1.0819 1.0819
1.0689 1.0689 1.0703 0.9199 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2981.19773097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90207892
PAW double counting = 5912.37526374 -5850.90805926
entropy T*S EENTRO = 0.01159786
eigenvalues EBANDS = -556.92626352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50269946 eV
energy without entropy = -88.51429732 energy(sigma->0) = -88.50656541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.4452298E-04 (-0.7388545E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0269923 magnetization
Broyden mixing:
rms(total) = 0.24956E-03 rms(broyden)= 0.24942E-03
rms(prec ) = 0.33292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9637
7.7823 4.6832 2.7486 2.5087 1.9041 1.6579 1.0697 1.0697 1.0338 1.0338
1.0602 1.0602 1.0023 1.0023 0.9013 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2981.20653634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90273872
PAW double counting = 5912.40485046 -5850.93784213
entropy T*S EENTRO = 0.01159786
eigenvalues EBANDS = -556.91796633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50274398 eV
energy without entropy = -88.51434185 energy(sigma->0) = -88.50660994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.1099954E-04 (-0.2248993E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0269694 magnetization
Broyden mixing:
rms(total) = 0.16543E-03 rms(broyden)= 0.16537E-03
rms(prec ) = 0.21668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9374
7.8124 4.8516 2.7871 2.5877 1.8924 1.7713 1.0856 1.0856 1.0583 1.0583
1.0251 1.0251 1.0793 1.0793 0.9210 0.9080 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2981.20829524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90283225
PAW double counting = 5912.34317820 -5850.87620936
entropy T*S EENTRO = 0.01159787
eigenvalues EBANDS = -556.91627246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50275498 eV
energy without entropy = -88.51435285 energy(sigma->0) = -88.50662094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.4212076E-05 (-0.1162629E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0269694 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1007.60526256
-Hartree energ DENC = -2981.20709930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90274202
PAW double counting = 5912.23564971 -5850.76867697
entropy T*S EENTRO = 0.01159787
eigenvalues EBANDS = -556.91738628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50275920 eV
energy without entropy = -88.51435706 energy(sigma->0) = -88.50662515
--------------------------------------------------------------------------------------------------------
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 -79.7435 2 -80.3613 3 -79.4740 4 -78.5484 5 -93.0098
6 -93.3571 7 -92.1971 8 -94.0708 9 -39.5799 10 -39.5720
11 -39.9038 12 -39.8339 13 -39.1607 14 -39.0838 15 -39.6355
16 -41.2373 17 -40.3400 18 -39.7604
E-fermi : -5.1011 XC(G=0): -2.6315 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5456 2.00000
2 -23.9709 2.00000
3 -23.5093 2.00000
4 -22.0287 2.00000
5 -14.3956 2.00000
6 -13.3280 2.00000
7 -12.4668 2.00000
8 -10.8394 2.00000
9 -10.3093 2.00000
10 -9.7101 2.00000
11 -9.3844 2.00000
12 -9.3067 2.00000
13 -8.9406 2.00000
14 -8.7271 2.00000
15 -8.3623 2.00000
16 -8.0960 2.00000
17 -7.7485 2.00000
18 -7.6263 2.00000
19 -7.4899 2.00000
20 -7.0868 2.00000
21 -6.8918 2.00000
22 -6.3788 2.00000
23 -6.1567 2.00000
24 -5.8779 2.00000
25 -5.2676 1.99572
26 -0.8749 -0.00000
27 -0.0596 -0.00000
28 0.0807 -0.00000
29 0.3871 0.00000
30 0.6218 0.00000
31 0.9333 0.00000
32 1.3164 0.00000
33 1.4262 0.00000
34 1.5428 0.00000
35 1.6619 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5460 2.00000
2 -23.9714 2.00000
3 -23.5099 2.00000
4 -22.0292 2.00000
5 -14.3959 2.00000
6 -13.3282 2.00000
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10 -9.7114 2.00000
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14 -8.7281 2.00000
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19 -7.4907 2.00000
20 -7.0877 2.00000
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22 -6.3760 2.00000
23 -6.1588 2.00000
24 -5.8800 2.00000
25 -5.2706 2.00247
26 -0.8749 -0.00000
27 -0.0546 -0.00000
28 0.1325 -0.00000
29 0.5194 0.00000
30 0.6595 0.00000
31 0.8632 0.00000
32 1.0323 0.00000
33 1.3659 0.00000
34 1.5574 0.00000
35 1.7693 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5460 2.00000
2 -23.9713 2.00000
3 -23.5099 2.00000
4 -22.0292 2.00000
5 -14.3954 2.00000
6 -13.3286 2.00000
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8 -10.8347 2.00000
9 -10.3099 2.00000
10 -9.7075 2.00000
11 -9.3873 2.00000
12 -9.3165 2.00000
13 -8.9304 2.00000
14 -8.7280 2.00000
15 -8.3821 2.00000
16 -8.1337 2.00000
17 -7.7326 2.00000
18 -7.5851 2.00000
19 -7.4702 2.00000
20 -7.0899 2.00000
21 -6.8976 2.00000
22 -6.3900 2.00000
23 -6.1590 2.00000
24 -5.8904 2.00000
25 -5.2680 1.99657
26 -0.8376 -0.00000
27 -0.0938 -0.00000
28 0.1459 -0.00000
29 0.5353 0.00000
30 0.5412 0.00000
31 0.9485 0.00000
32 1.2358 0.00000
33 1.2877 0.00000
34 1.4329 0.00000
35 1.6722 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5461 2.00000
2 -23.9715 2.00000
3 -23.5098 2.00000
4 -22.0291 2.00000
5 -14.3959 2.00000
6 -13.3282 2.00000
7 -12.4672 2.00000
8 -10.8397 2.00000
9 -10.3095 2.00000
10 -9.7107 2.00000
11 -9.3850 2.00000
12 -9.3070 2.00000
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22 -6.3794 2.00000
23 -6.1577 2.00000
24 -5.8788 2.00000
25 -5.2693 1.99961
26 -0.8744 -0.00000
27 -0.0926 -0.00000
28 0.1224 -0.00000
29 0.5128 0.00000
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31 0.8469 0.00000
32 1.1339 0.00000
33 1.3820 0.00000
34 1.5702 0.00000
35 1.6406 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5460 2.00000
2 -23.9713 2.00000
3 -23.5098 2.00000
4 -22.0291 2.00000
5 -14.3954 2.00000
6 -13.3287 2.00000
7 -12.4685 2.00000
8 -10.8346 2.00000
9 -10.3084 2.00000
10 -9.7083 2.00000
11 -9.3882 2.00000
12 -9.3160 2.00000
13 -8.9304 2.00000
14 -8.7283 2.00000
15 -8.3815 2.00000
16 -8.1339 2.00000
17 -7.7328 2.00000
18 -7.5852 2.00000
19 -7.4702 2.00000
20 -7.0897 2.00000
21 -6.8993 2.00000
22 -6.3868 2.00000
23 -6.1599 2.00000
24 -5.8919 2.00000
25 -5.2701 2.00129
26 -0.8360 -0.00000
27 -0.0831 -0.00000
28 0.2084 -0.00000
29 0.5100 0.00000
30 0.7833 0.00000
31 0.9533 0.00000
32 1.0572 0.00000
33 1.1434 0.00000
34 1.4367 0.00000
35 1.5035 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5460 2.00000
2 -23.9714 2.00000
3 -23.5098 2.00000
4 -22.0291 2.00000
5 -14.3954 2.00000
6 -13.3286 2.00000
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14 -8.7274 2.00000
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17 -7.7324 2.00000
18 -7.5854 2.00000
19 -7.4699 2.00000
20 -7.0892 2.00000
21 -6.8974 2.00000
22 -6.3898 2.00000
23 -6.1590 2.00000
24 -5.8902 2.00000
25 -5.2687 1.99823
26 -0.8402 -0.00000
27 -0.1169 -0.00000
28 0.1879 -0.00000
29 0.5510 0.00000
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31 1.0103 0.00000
32 1.1399 0.00000
33 1.1841 0.00000
34 1.4425 0.00000
35 1.5546 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5460 2.00000
2 -23.9714 2.00000
3 -23.5098 2.00000
4 -22.0291 2.00000
5 -14.3959 2.00000
6 -13.3282 2.00000
7 -12.4673 2.00000
8 -10.8396 2.00000
9 -10.3080 2.00000
10 -9.7115 2.00000
11 -9.3860 2.00000
12 -9.3063 2.00000
13 -8.9414 2.00000
14 -8.7274 2.00000
15 -8.3625 2.00000
16 -8.0968 2.00000
17 -7.7489 2.00000
18 -7.6272 2.00000
19 -7.4906 2.00000
20 -7.0868 2.00000
21 -6.8943 2.00000
22 -6.3760 2.00000
23 -6.1588 2.00000
24 -5.8802 2.00000
25 -5.2714 2.00415
26 -0.8779 -0.00000
27 -0.0892 -0.00000
28 0.1454 -0.00000
29 0.5870 0.00000
30 0.8470 0.00000
31 0.8752 0.00000
32 1.1706 0.00000
33 1.3211 0.00000
34 1.3606 0.00000
35 1.4575 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5456 2.00000
2 -23.9710 2.00000
3 -23.5095 2.00000
4 -22.0288 2.00000
5 -14.3953 2.00000
6 -13.3284 2.00000
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10 -9.7080 2.00000
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14 -8.7274 2.00000
15 -8.3813 2.00000
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25 -5.2704 2.00195
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31 1.0262 0.00000
32 1.1608 0.00000
33 1.3049 0.00000
34 1.3571 0.00000
35 1.4991 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
13.689 -16.773 -0.041 -0.019 0.001 0.052 0.024 -0.001
-16.773 20.583 0.052 0.025 -0.001 -0.066 -0.031 0.001
-0.041 0.052 -10.258 0.014 -0.036 12.673 -0.018 0.048
-0.019 0.025 0.014 -10.266 0.066 -0.018 12.683 -0.088
0.001 -0.001 -0.036 0.066 -10.355 0.048 -0.088 12.802
0.052 -0.066 12.673 -0.018 0.048 -15.575 0.025 -0.065
0.024 -0.031 -0.018 12.683 -0.088 0.025 -15.590 0.119
-0.001 0.001 0.048 -0.088 12.802 -0.065 0.119 -15.750
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.143 0.067 -0.004 0.058 0.027 -0.002
0.576 0.140 0.134 0.062 -0.002 0.026 0.012 -0.000
0.143 0.134 2.261 -0.026 0.070 0.277 -0.018 0.049
0.067 0.062 -0.026 2.304 -0.129 -0.018 0.293 -0.090
-0.004 -0.002 0.070 -0.129 2.464 0.049 -0.090 0.411
0.058 0.026 0.277 -0.018 0.049 0.038 -0.005 0.014
0.027 0.012 -0.018 0.293 -0.090 -0.005 0.044 -0.025
-0.002 -0.000 0.049 -0.090 0.411 0.014 -0.025 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 18.03766 1234.28715 -244.72167 -86.39886 -70.17593 -694.73523
Hartree 769.12337 1651.30360 560.78085 -57.11433 -43.01099 -467.54946
E(xc) -203.64929 -203.19444 -203.88839 -0.09123 -0.08244 -0.71969
Local -1368.79802 -3441.24470 -905.58114 139.87260 110.59705 1141.31577
n-local 14.30382 19.27305 20.36812 0.20893 -0.45570 1.86473
augment 7.57188 6.48741 7.34153 0.17615 -0.00898 0.74115
Kinetic 749.80998 728.03556 751.87931 2.46296 2.77734 24.72510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0675308 2.4806854 -6.2883265 -0.8837634 -0.3596653 5.6423739
in kB -9.7212603 3.9744980 -10.0750142 -1.4159457 -0.5762476 9.0400835
external PRESSURE = -5.2739255 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
-----------------------------------------------------------------------------------------------
-.330E+02 0.183E+03 0.572E+02 0.333E+02 -.200E+03 -.651E+02 -.662E-01 0.169E+02 0.775E+01 -.135E-03 -.402E-03 0.345E-03
-.105E+03 -.439E+02 0.157E+03 0.109E+03 0.426E+02 -.174E+03 -.360E+01 0.177E+01 0.177E+02 0.176E-03 0.277E-03 -.236E-03
0.609E+02 0.628E+02 -.176E+03 -.544E+02 -.683E+02 0.191E+03 -.599E+01 0.331E+01 -.152E+02 -.127E-03 -.272E-03 0.563E-03
0.576E+02 -.169E+03 0.432E+02 -.595E+02 0.187E+03 -.580E+02 0.518E+01 -.163E+02 0.108E+02 -.520E-04 0.351E-03 0.380E-03
0.110E+03 0.142E+03 -.228E+02 -.113E+03 -.144E+03 0.234E+02 0.282E+01 0.221E+01 -.388E+00 -.358E-04 0.190E-04 0.329E-03
-.164E+03 0.757E+02 0.364E+02 0.168E+03 -.779E+02 -.358E+02 -.355E+01 0.162E+01 -.333E+00 -.668E-04 0.261E-03 0.787E-04
0.112E+03 -.826E+02 -.143E+03 -.112E+03 0.844E+02 0.142E+03 -.170E+00 -.835E+00 0.128E+01 -.179E-03 -.437E-03 0.554E-03
-.232E+02 -.142E+03 0.446E+02 0.330E+02 0.146E+03 -.464E+02 -.122E+02 -.549E+01 0.552E+01 0.351E-03 -.123E-03 -.175E-03
0.763E+01 0.405E+02 -.327E+02 -.749E+01 -.431E+02 0.349E+02 -.111E+00 0.246E+01 -.211E+01 -.475E-04 -.536E-04 0.533E-04
0.455E+02 0.175E+02 0.252E+02 -.481E+02 -.177E+02 -.273E+02 0.253E+01 0.205E+00 0.194E+01 -.427E-04 -.351E-04 0.621E-04
-.298E+02 0.269E+02 0.382E+02 0.310E+02 -.285E+02 -.409E+02 -.122E+01 0.162E+01 0.257E+01 0.348E-04 -.211E-04 -.286E-04
-.451E+02 0.657E+01 -.287E+02 0.473E+02 -.634E+01 0.312E+02 -.210E+01 -.169E+00 -.241E+01 0.735E-04 0.224E-04 0.985E-04
0.528E+02 -.117E+02 -.103E+02 -.567E+02 0.121E+02 0.102E+02 0.322E+01 -.287E+00 0.277E+00 -.859E-04 -.190E-04 0.959E-04
-.657E+01 -.230E+02 -.495E+02 0.785E+01 0.243E+02 0.527E+02 -.130E+01 -.119E+01 -.267E+01 -.131E-04 0.203E-04 0.683E-04
0.600E+01 -.100E+02 0.239E+02 -.658E+01 0.944E+01 -.216E+02 -.407E+00 -.620E+00 0.194E+01 0.255E-04 0.187E-04 0.252E-04
-.450E+01 -.318E+02 0.406E+02 0.373E+01 0.347E+02 -.452E+02 -.296E-01 -.208E+01 0.315E+01 0.162E-04 0.422E-04 -.316E-04
-.362E+02 -.322E+02 -.207E+02 0.389E+02 0.341E+02 0.237E+02 -.206E+01 -.158E+01 -.237E+01 0.412E-04 0.400E-04 0.356E-04
0.142E+02 -.105E+02 -.787E+01 -.137E+02 0.111E+02 0.556E+01 0.476E+00 0.671E+00 -.198E+01 0.200E-04 0.639E-04 0.448E-04
-----------------------------------------------------------------------------------------------
0.185E+02 -.228E+01 -.255E+02 -.711E-13 -.139E-12 0.568E-13 -.186E+02 0.227E+01 0.254E+02 -.468E-04 -.248E-03 0.226E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71451 2.18404 4.93827 0.231203 0.115756 -0.173733
5.65152 4.51967 3.94048 -0.418620 0.553040 -0.164661
3.26630 3.59625 6.72630 0.475501 -2.203597 0.057738
3.49196 5.93986 5.57406 3.331093 1.216597 -4.087148
3.35324 2.21132 5.85571 -0.125907 0.109417 0.195530
6.04214 3.00424 4.43192 -0.116758 -0.618964 0.293713
2.88417 5.13934 6.80073 -0.284317 1.004893 0.483993
5.14621 6.02121 4.31884 -2.340347 -1.432893 3.755263
3.40675 1.08466 6.81145 0.031375 -0.127310 0.043314
2.18167 2.11727 4.95142 -0.072125 -0.028958 -0.088983
6.59725 2.28193 3.26853 0.040427 0.006885 -0.108624
7.01656 3.09600 5.54825 0.066720 0.060983 0.045314
1.42930 5.26328 6.70764 -0.604271 0.092766 0.173707
3.45527 5.67263 8.04739 -0.019665 0.083676 0.489764
3.29550 8.73786 3.96660 -0.978561 -1.231945 4.241560
5.09656 6.78366 3.14468 -0.805123 0.793087 -1.455844
6.01279 6.66417 5.26959 0.592389 0.333296 0.588214
3.05915 8.40778 5.00872 0.996987 1.273271 -4.289118
-----------------------------------------------------------------------------------
total drift: -0.019747 -0.009684 -0.015793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.5027591961 eV
energy without entropy= -88.5143570614 energy(sigma->0) = -88.50662515
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.236 2.977 0.005 4.218
3 1.237 3.002 0.005 4.244
4 1.244 2.886 0.005 4.135
5 0.673 0.963 0.310 1.946
6 0.674 0.961 0.308 1.943
7 0.684 1.021 0.372 2.077
8 0.690 0.894 0.225 1.808
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.156 0.001 0.000 0.157
14 0.156 0.001 0.000 0.156
15 0.115 0.000 0.000 0.115
16 0.160 0.001 0.000 0.161
17 0.157 0.001 0.000 0.158
18 0.111 0.000 0.000 0.111
--------------------------------------------------
tot 9.14 15.69 1.23 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 162.462
User time (sec): 161.614
System time (sec): 0.848
Elapsed time (sec): 162.590
Maximum memory used (kb): 892140.
Average memory used (kb): N/A
Minor page faults: 159840
Major page faults: 0
Voluntary context switches: 2583