iterations/neb0_image05_iter232_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 07:19:33
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 0.254 0.493- 6 1.64 5 1.64
2 0.574 0.504 0.512- 6 1.65 8 1.66
3 0.270 0.366 0.631- 7 1.64 5 1.64
4 0.171 0.604 0.530- 18 0.99 7 1.66
5 0.326 0.229 0.559- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.607 0.347 0.471- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.236 0.523 0.659- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.573 0.658 0.451- 15 1.50 17 1.51 16 1.52 2 1.66
9 0.338 0.123 0.662- 5 1.48
10 0.232 0.182 0.454- 5 1.49
11 0.647 0.338 0.327- 6 1.49
12 0.713 0.293 0.560- 6 1.49
13 0.137 0.527 0.770- 7 1.48
14 0.364 0.593 0.690- 7 1.49
15 0.504 0.745 0.551- 8 1.50
16 0.492 0.654 0.323- 8 1.52
17 0.713 0.708 0.425- 8 1.51
18 0.242 0.624 0.464- 4 0.99
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)
0.473670770 0.254448020 0.492509480
0.574143120 0.503597580 0.511642690
0.269986560 0.365597650 0.630730890
0.170610260 0.604305140 0.529584510
0.326174460 0.228659830 0.559287390
0.606585190 0.347248830 0.470513580
0.235666830 0.523207260 0.659336140
0.572603660 0.658229720 0.451121670
0.337708810 0.122666950 0.662456270
0.231531530 0.182131180 0.453904140
0.647209940 0.338246630 0.326934840
0.713286550 0.292716520 0.559611600
0.137277280 0.527233910 0.770450090
0.363846650 0.592977120 0.689619040
0.503818840 0.745272750 0.551461500
0.491596240 0.653755150 0.322803910
0.712732590 0.708388540 0.425411310
0.241636760 0.623835270 0.463679150
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)
0.47367077 0.25444802 0.49250948
0.57414312 0.50359758 0.51164269
0.26998656 0.36559765 0.63073089
0.17061026 0.60430514 0.52958451
0.32617446 0.22865983 0.55928739
0.60658519 0.34724883 0.47051358
0.23566683 0.52320726 0.65933614
0.57260366 0.65822972 0.45112167
0.33770881 0.12266695 0.66245627
0.23153153 0.18213118 0.45390414
0.64720994 0.33824663 0.32693484
0.71328655 0.29271652 0.55961160
0.13727728 0.52723391 0.77045009
0.36384665 0.59297712 0.68961904
0.50381884 0.74527275 0.55146150
0.49159624 0.65375515 0.32280391
0.71273259 0.70838854 0.42541131
0.24163676 0.62383527 0.46367915
position of ions in cartesian coordinates (Angst):
4.73670770 2.54448020 4.92509480
5.74143120 5.03597580 5.11642690
2.69986560 3.65597650 6.30730890
1.70610260 6.04305140 5.29584510
3.26174460 2.28659830 5.59287390
6.06585190 3.47248830 4.70513580
2.35666830 5.23207260 6.59336140
5.72603660 6.58229720 4.51121670
3.37708810 1.22666950 6.62456270
2.31531530 1.82131180 4.53904140
6.47209940 3.38246630 3.26934840
7.13286550 2.92716520 5.59611600
1.37277280 5.27233910 7.70450090
3.63846650 5.92977120 6.89619040
5.03818840 7.45272750 5.51461500
4.91596240 6.53755150 3.22803910
7.12732590 7.08388540 4.25411310
2.41636760 6.23835270 4.63679150
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1348
Maximum index for augmentation-charges 4068 (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) : 0.3667395E+03 (-0.1429256E+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 = 905.82898592
-Hartree energ DENC = -2702.58655443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81149806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00530043
eigenvalues EBANDS = -269.04454926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.73949871 eV
energy without entropy = 366.73419828 energy(sigma->0) = 366.73773190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3632444E+03 (-0.3485293E+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 = 905.82898592
-Hartree energ DENC = -2702.58655443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81149806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00231482
eigenvalues EBANDS = -632.28600711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49505525 eV
energy without entropy = 3.49274043 energy(sigma->0) = 3.49428364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9887936E+02 (-0.9852905E+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 = 905.82898592
-Hartree energ DENC = -2702.58655443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81149806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01642391
eigenvalues EBANDS = -731.17947308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38430164 eV
energy without entropy = -95.40072554 energy(sigma->0) = -95.38977627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4576619E+01 (-0.4565005E+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 = 905.82898592
-Hartree energ DENC = -2702.58655443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81149806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02097026
eigenvalues EBANDS = -735.76063824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96092044 eV
energy without entropy = -99.98189070 energy(sigma->0) = -99.96791053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8978332E-01 (-0.8974412E-01)
number of electron 49.9999965 magnetization
augmentation part 2.6626280 magnetization
Broyden mixing:
rms(total) = 0.22048E+01 rms(broyden)= 0.22037E+01
rms(prec ) = 0.27137E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2702.58655443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81149806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02060876
eigenvalues EBANDS = -735.85006006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05070376 eV
energy without entropy = -100.07131252 energy(sigma->0) = -100.05757334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8510788E+01 (-0.3091589E+01)
number of electron 49.9999968 magnetization
augmentation part 2.0967886 magnetization
Broyden mixing:
rms(total) = 0.11608E+01 rms(broyden)= 0.11604E+01
rms(prec ) = 0.12939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2804.54684491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51966494
PAW double counting = 3085.27461153 -3023.65962663
entropy T*S EENTRO = 0.03053359
eigenvalues EBANDS = -630.62239116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53991552 eV
energy without entropy = -91.57044911 energy(sigma->0) = -91.55009339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8073525E+00 (-0.1725961E+00)
number of electron 49.9999968 magnetization
augmentation part 2.0146296 magnetization
Broyden mixing:
rms(total) = 0.48112E+00 rms(broyden)= 0.48106E+00
rms(prec ) = 0.58712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
1.1294 1.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2829.87368964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.54807349
PAW double counting = 4665.48531793 -4603.95535706
entropy T*S EENTRO = 0.03070850
eigenvalues EBANDS = -606.43175339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73256305 eV
energy without entropy = -90.76327155 energy(sigma->0) = -90.74279922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3754921E+00 (-0.5396513E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0358427 magnetization
Broyden mixing:
rms(total) = 0.16691E+00 rms(broyden)= 0.16689E+00
rms(prec ) = 0.22796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
2.1853 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2845.09805123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78631179
PAW double counting = 5378.00150375 -5316.47612245
entropy T*S EENTRO = 0.02611263
eigenvalues EBANDS = -592.06096259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35707098 eV
energy without entropy = -90.38318361 energy(sigma->0) = -90.36577519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8532357E-01 (-0.1276738E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0389261 magnetization
Broyden mixing:
rms(total) = 0.43669E-01 rms(broyden)= 0.43643E-01
rms(prec ) = 0.86203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
2.3838 1.1098 1.1098 1.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2860.69608733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78226138
PAW double counting = 5670.48960088 -5609.02010594
entropy T*S EENTRO = 0.02492418
eigenvalues EBANDS = -577.31647771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27174742 eV
energy without entropy = -90.29667160 energy(sigma->0) = -90.28005548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6481775E-02 (-0.4355490E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0292167 magnetization
Broyden mixing:
rms(total) = 0.33636E-01 rms(broyden)= 0.33611E-01
rms(prec ) = 0.58911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
2.0593 2.0593 0.9299 1.1169 1.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2868.71565200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12622986
PAW double counting = 5709.19247053 -5647.73753088
entropy T*S EENTRO = 0.02601698
eigenvalues EBANDS = -569.62093724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26526564 eV
energy without entropy = -90.29128262 energy(sigma->0) = -90.27393797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2365956E-02 (-0.6356693E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0313397 magnetization
Broyden mixing:
rms(total) = 0.16749E-01 rms(broyden)= 0.16716E-01
rms(prec ) = 0.40235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
2.3808 2.3808 1.1841 1.1841 0.9665 0.6632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2869.31768829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07806936
PAW double counting = 5667.58984774 -5606.11006071
entropy T*S EENTRO = 0.02454938
eigenvalues EBANDS = -568.99648619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26763160 eV
energy without entropy = -90.29218098 energy(sigma->0) = -90.27581473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3158363E-02 (-0.1002027E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0371504 magnetization
Broyden mixing:
rms(total) = 0.18565E-01 rms(broyden)= 0.18555E-01
rms(prec ) = 0.31920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
2.5544 2.5544 1.0916 1.0916 0.9125 0.8108 0.8108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2871.53720074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11143239
PAW double counting = 5645.90054117 -5584.40035425
entropy T*S EENTRO = 0.02476903
eigenvalues EBANDS = -566.83411469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27078996 eV
energy without entropy = -90.29555899 energy(sigma->0) = -90.27904630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.7669442E-03 (-0.3161129E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0330549 magnetization
Broyden mixing:
rms(total) = 0.86206E-02 rms(broyden)= 0.86129E-02
rms(prec ) = 0.19267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.8053 2.6228 1.5925 1.0345 1.0345 1.1139 0.7886 0.7886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2873.46806703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18190021
PAW double counting = 5655.70677312 -5594.21178989
entropy T*S EENTRO = 0.02502087
eigenvalues EBANDS = -564.96953131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27155691 eV
energy without entropy = -90.29657778 energy(sigma->0) = -90.27989720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.4839889E-02 (-0.2055496E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0325204 magnetization
Broyden mixing:
rms(total) = 0.61771E-02 rms(broyden)= 0.61734E-02
rms(prec ) = 0.10720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5613
3.7173 2.3396 2.3396 1.1578 1.1578 0.8375 0.8375 0.9532 0.7114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2875.22963807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20463775
PAW double counting = 5654.39814470 -5592.89428500
entropy T*S EENTRO = 0.02481430
eigenvalues EBANDS = -563.24420760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27639679 eV
energy without entropy = -90.30121110 energy(sigma->0) = -90.28466823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1837616E-02 (-0.2596600E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0320471 magnetization
Broyden mixing:
rms(total) = 0.47719E-02 rms(broyden)= 0.47710E-02
rms(prec ) = 0.77237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6775
4.7365 2.5052 2.4227 1.2091 1.2091 1.0705 1.0705 1.0032 0.7741 0.7741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2875.84947244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21517296
PAW double counting = 5653.55775440 -5592.05601028
entropy T*S EENTRO = 0.02488953
eigenvalues EBANDS = -562.63470569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27823441 eV
energy without entropy = -90.30312394 energy(sigma->0) = -90.28653092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2397845E-02 (-0.6485060E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0326154 magnetization
Broyden mixing:
rms(total) = 0.25473E-02 rms(broyden)= 0.25438E-02
rms(prec ) = 0.41440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7760
5.9560 2.7422 2.3810 1.7477 1.1279 1.1279 1.0181 1.0181 0.9160 0.7505
0.7505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2876.06760665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20756673
PAW double counting = 5649.84988062 -5588.34868272
entropy T*S EENTRO = 0.02487403
eigenvalues EBANDS = -562.41080138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28063226 eV
energy without entropy = -90.30550629 energy(sigma->0) = -90.28892360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9059531E-03 (-0.9810236E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0327702 magnetization
Broyden mixing:
rms(total) = 0.19575E-02 rms(broyden)= 0.19571E-02
rms(prec ) = 0.28562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
6.1709 2.8115 2.4261 1.8427 1.1625 1.1625 1.0806 1.0806 0.9333 0.9333
0.7664 0.7664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2876.03829992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20155381
PAW double counting = 5649.17139010 -5587.66994919
entropy T*S EENTRO = 0.02492511
eigenvalues EBANDS = -562.43529522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28153821 eV
energy without entropy = -90.30646331 energy(sigma->0) = -90.28984658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.4972476E-03 (-0.1392780E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0327059 magnetization
Broyden mixing:
rms(total) = 0.12251E-02 rms(broyden)= 0.12231E-02
rms(prec ) = 0.18243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8335
6.6756 3.1693 2.5296 1.8178 1.8178 1.1534 1.1534 1.0954 1.0954 0.7927
0.7927 0.9157 0.8268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2876.06993104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20143461
PAW double counting = 5650.68656606 -5589.18500903
entropy T*S EENTRO = 0.02493539
eigenvalues EBANDS = -562.40416856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28203546 eV
energy without entropy = -90.30697084 energy(sigma->0) = -90.29034725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3222081E-03 (-0.3963598E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0325020 magnetization
Broyden mixing:
rms(total) = 0.60173E-03 rms(broyden)= 0.60131E-03
rms(prec ) = 0.85042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8776
7.3048 3.7039 2.4562 2.4562 1.1164 1.1164 1.3121 1.3121 1.0486 1.0486
0.9664 0.8759 0.7844 0.7844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2876.08080262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20171803
PAW double counting = 5651.92553335 -5590.42444169
entropy T*S EENTRO = 0.02491896
eigenvalues EBANDS = -562.39342081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28235766 eV
energy without entropy = -90.30727663 energy(sigma->0) = -90.29066398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7448697E-04 (-0.1459148E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0326407 magnetization
Broyden mixing:
rms(total) = 0.31464E-03 rms(broyden)= 0.31409E-03
rms(prec ) = 0.48659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8583
7.4425 3.8902 2.4957 2.4957 1.1233 1.1233 1.4322 1.1553 1.1553 1.1267
1.1267 0.7843 0.7843 0.8697 0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2876.04306535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19917265
PAW double counting = 5651.10240636 -5589.60067497
entropy T*S EENTRO = 0.02491123
eigenvalues EBANDS = -562.42931918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28243215 eV
energy without entropy = -90.30734338 energy(sigma->0) = -90.29073589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4208101E-04 (-0.7225587E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0326788 magnetization
Broyden mixing:
rms(total) = 0.27521E-03 rms(broyden)= 0.27508E-03
rms(prec ) = 0.38621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
7.7996 4.5594 2.7822 2.5625 2.0416 1.1325 1.1325 1.1783 1.1783 1.0415
1.0415 0.9712 0.9712 0.7804 0.7804 0.8075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2876.04331272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19961354
PAW double counting = 5651.09631891 -5589.59460304
entropy T*S EENTRO = 0.02491691
eigenvalues EBANDS = -562.42954494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28247423 eV
energy without entropy = -90.30739114 energy(sigma->0) = -90.29077987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1592107E-04 (-0.3562339E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0326328 magnetization
Broyden mixing:
rms(total) = 0.24805E-03 rms(broyden)= 0.24796E-03
rms(prec ) = 0.31126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8882
7.8834 4.5465 2.7693 2.3705 2.1715 1.0558 1.0558 1.4137 1.1883 1.1883
1.0639 1.0639 0.7856 0.7856 0.9307 0.9307 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2876.05473038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20049431
PAW double counting = 5651.27410334 -5589.77251681
entropy T*S EENTRO = 0.02492329
eigenvalues EBANDS = -562.41890102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28249015 eV
energy without entropy = -90.30741344 energy(sigma->0) = -90.29079792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2100350E-05 (-0.8703347E-07)
number of electron 49.9999968 magnetization
augmentation part 2.0326328 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82898592
-Hartree energ DENC = -2876.05841926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20064777
PAW double counting = 5651.28931676 -5589.78782088
entropy T*S EENTRO = 0.02492082
eigenvalues EBANDS = -562.41527460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28249225 eV
energy without entropy = -90.30741308 energy(sigma->0) = -90.29079919
--------------------------------------------------------------------------------------------------------
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 -79.8011 2 -79.7670 3 -79.5890 4 -79.4774 5 -93.1610
6 -93.2278 7 -92.8046 8 -92.9846 9 -39.6632 10 -39.6926
11 -39.7681 12 -39.6891 13 -39.5294 14 -39.2386 15 -39.8844
16 -39.8314 17 -39.8567 18 -43.6600
E-fermi : -5.7884 XC(G=0): -2.6427 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2018 2.00000
2 -23.9348 2.00000
3 -23.6461 2.00000
4 -23.3252 2.00000
5 -14.1241 2.00000
6 -13.3717 2.00000
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10 -9.6963 2.00000
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12 -9.2849 2.00000
13 -8.9210 2.00000
14 -8.7567 2.00000
15 -8.4113 2.00000
16 -8.1051 2.00000
17 -7.8504 2.00000
18 -7.7873 2.00000
19 -7.2725 2.00000
20 -6.8867 2.00000
21 -6.7338 2.00000
22 -6.5845 2.00000
23 -6.2962 2.00194
24 -5.9852 2.04677
25 -5.9385 1.95259
26 -0.1706 0.00000
27 0.0677 0.00000
28 0.3336 0.00000
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31 1.2794 0.00000
32 1.3999 0.00000
33 1.5570 0.00000
34 1.6621 0.00000
35 1.8333 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2023 2.00000
2 -23.9353 2.00000
3 -23.6466 2.00000
4 -23.3256 2.00000
5 -14.1243 2.00000
6 -13.3721 2.00000
7 -12.4396 2.00000
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10 -9.6953 2.00000
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12 -9.2848 2.00000
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19 -7.2749 2.00000
20 -6.8896 2.00000
21 -6.7341 2.00000
22 -6.5862 2.00000
23 -6.2971 2.00190
24 -5.9856 2.04727
25 -5.9403 1.95788
26 -0.0760 0.00000
27 0.2147 0.00000
28 0.3005 0.00000
29 0.5578 0.00000
30 0.8159 0.00000
31 0.9298 0.00000
32 1.2095 0.00000
33 1.5031 0.00000
34 1.6168 0.00000
35 1.7208 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2022 2.00000
2 -23.9353 2.00000
3 -23.6466 2.00000
4 -23.3257 2.00000
5 -14.1239 2.00000
6 -13.3723 2.00000
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11 -9.6189 2.00000
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14 -8.7582 2.00000
15 -8.4144 2.00000
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20 -6.8827 2.00000
21 -6.7384 2.00000
22 -6.5840 2.00000
23 -6.2992 2.00181
24 -5.9835 2.04481
25 -5.9368 1.94742
26 -0.1482 0.00000
27 0.1159 0.00000
28 0.5257 0.00000
29 0.5633 0.00000
30 0.6055 0.00000
31 1.0630 0.00000
32 1.3143 0.00000
33 1.4246 0.00000
34 1.5792 0.00000
35 1.7786 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2023 2.00000
2 -23.9353 2.00000
3 -23.6466 2.00000
4 -23.3256 2.00000
5 -14.1243 2.00000
6 -13.3719 2.00000
7 -12.4394 2.00000
8 -11.4665 2.00000
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10 -9.6965 2.00000
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23 -6.2973 2.00189
24 -5.9858 2.04748
25 -5.9394 1.95551
26 -0.1744 0.00000
27 0.0726 0.00000
28 0.4767 0.00000
29 0.6446 0.00000
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31 0.9207 0.00000
32 1.3439 0.00000
33 1.5055 0.00000
34 1.6491 0.00000
35 1.7215 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2022 2.00000
2 -23.9352 2.00000
3 -23.6467 2.00000
4 -23.3257 2.00000
5 -14.1239 2.00000
6 -13.3724 2.00000
7 -12.4405 2.00000
8 -11.4651 2.00000
9 -10.5527 2.00000
10 -9.7039 2.00000
11 -9.6171 2.00000
12 -9.2837 2.00000
13 -8.9217 2.00000
14 -8.7591 2.00000
15 -8.4144 2.00000
16 -8.1156 2.00000
17 -7.8487 2.00000
18 -7.7785 2.00000
19 -7.2746 2.00000
20 -6.8846 2.00000
21 -6.7377 2.00000
22 -6.5850 2.00000
23 -6.2994 2.00180
24 -5.9827 2.04387
25 -5.9381 1.95142
26 -0.0450 0.00000
27 0.2005 0.00000
28 0.4541 0.00000
29 0.6273 0.00000
30 0.7514 0.00000
31 1.0085 0.00000
32 1.2187 0.00000
33 1.2692 0.00000
34 1.4078 0.00000
35 1.5003 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2021 2.00000
2 -23.9353 2.00000
3 -23.6466 2.00000
4 -23.3257 2.00000
5 -14.1239 2.00000
6 -13.3723 2.00000
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18 -7.7822 2.00000
19 -7.2728 2.00000
20 -6.8828 2.00000
21 -6.7380 2.00000
22 -6.5839 2.00000
23 -6.2995 2.00180
24 -5.9833 2.04462
25 -5.9369 1.94774
26 -0.1529 0.00000
27 0.1033 0.00000
28 0.5366 0.00000
29 0.7444 0.00000
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31 0.9758 0.00000
32 1.1092 0.00000
33 1.3233 0.00000
34 1.4081 0.00000
35 1.6248 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2022 2.00000
2 -23.9354 2.00000
3 -23.6465 2.00000
4 -23.3257 2.00000
5 -14.1243 2.00000
6 -13.3721 2.00000
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9 -10.5568 2.00000
10 -9.6953 2.00000
11 -9.6200 2.00000
12 -9.2849 2.00000
13 -8.9248 2.00000
14 -8.7580 2.00000
15 -8.4121 2.00000
16 -8.1104 2.00000
17 -7.8466 2.00000
18 -7.7838 2.00000
19 -7.2748 2.00000
20 -6.8899 2.00000
21 -6.7337 2.00000
22 -6.5862 2.00000
23 -6.2972 2.00190
24 -5.9852 2.04683
25 -5.9403 1.95805
26 -0.0796 0.00000
27 0.1685 0.00000
28 0.4528 0.00000
29 0.5847 0.00000
30 0.9185 0.00000
31 1.0127 0.00000
32 1.0889 0.00000
33 1.2987 0.00000
34 1.4871 0.00000
35 1.6611 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2018 2.00000
2 -23.9348 2.00000
3 -23.6463 2.00000
4 -23.3254 2.00000
5 -14.1238 2.00000
6 -13.3722 2.00000
7 -12.4403 2.00000
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10 -9.7035 2.00000
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16 -8.1152 2.00000
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20 -6.8844 2.00000
21 -6.7368 2.00000
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23 -6.2989 2.00183
24 -5.9820 2.04304
25 -5.9376 1.94981
26 -0.0448 0.00000
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31 1.0479 0.00000
32 1.1296 0.00000
33 1.2357 0.00000
34 1.2606 0.00000
35 1.5021 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
13.699 -16.786 -0.033 -0.021 0.007 0.041 0.026 -0.008
-16.786 20.599 0.041 0.026 -0.008 -0.052 -0.033 0.011
-0.033 0.041 -10.277 0.012 -0.055 12.698 -0.016 0.074
-0.021 0.026 0.012 -10.257 0.044 -0.016 12.673 -0.059
0.007 -0.008 -0.055 0.044 -10.377 0.074 -0.059 12.832
0.041 -0.052 12.698 -0.016 0.074 -15.611 0.022 -0.099
0.026 -0.033 -0.016 12.673 -0.059 0.022 -15.576 0.079
-0.008 0.011 0.074 -0.059 12.832 -0.099 0.079 -15.791
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.115 0.074 -0.022 0.046 0.030 -0.009
0.580 0.140 0.105 0.067 -0.022 0.021 0.014 -0.004
0.115 0.105 2.284 -0.026 0.112 0.289 -0.017 0.076
0.074 0.067 -0.026 2.258 -0.088 -0.017 0.265 -0.061
-0.022 -0.022 0.112 -0.088 2.494 0.076 -0.061 0.428
0.046 0.021 0.289 -0.017 0.076 0.041 -0.005 0.022
0.030 0.014 -0.017 0.265 -0.061 -0.005 0.036 -0.017
-0.009 -0.004 0.076 -0.061 0.428 0.022 -0.017 0.082
------------------------ 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 662.16396 977.73467 -734.07165 -62.00903 -67.63120 -394.36706
Hartree 1325.36510 1415.23234 135.45617 -44.23135 -37.98096 -260.87850
E(xc) -203.85787 -203.32513 -204.16677 -0.03720 -0.06989 -0.37743
Local -2566.11161 -2952.48949 10.66316 105.68680 100.64416 636.82161
n-local 16.52697 16.47012 16.67821 0.60447 -0.84443 -0.74887
augment 7.21724 6.85431 7.53613 -0.06888 0.38000 1.00691
Kinetic 747.28171 727.73785 756.83305 -0.04510 5.07834 18.90789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8814483 -4.2522893 -3.5386435 -0.1002897 -0.4239857 0.3645541
in kB -6.2187685 -6.8129215 -5.6695343 -0.1606818 -0.6793002 0.5840803
external PRESSURE = -6.2337414 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
-----------------------------------------------------------------------------------------------
-.496E+02 0.165E+03 0.757E+02 0.523E+02 -.179E+03 -.841E+02 -.280E+01 0.133E+02 0.835E+01 0.107E-03 -.373E-03 -.252E-04
-.894E+02 -.718E+02 -.460E+02 0.834E+02 0.723E+02 0.658E+02 0.622E+01 -.586E+00 -.199E+02 0.532E-04 0.888E-05 0.119E-03
0.964E+02 0.676E+02 -.114E+03 -.101E+03 -.716E+02 0.123E+03 0.423E+01 0.356E+01 -.913E+01 -.451E-04 -.162E-03 0.459E-03
0.161E+03 -.125E+03 0.701E+02 -.200E+03 0.133E+03 -.690E+02 0.398E+02 -.822E+01 -.149E+01 0.844E-03 -.356E-03 0.369E-03
0.806E+02 0.157E+03 -.331E+01 -.825E+02 -.160E+03 0.362E+01 0.163E+01 0.369E+01 -.936E-01 0.119E-03 -.491E-04 0.259E-03
-.152E+03 0.639E+02 0.594E+02 0.156E+03 -.653E+02 -.605E+02 -.312E+01 0.138E+01 0.124E+01 -.131E-03 0.191E-03 0.132E-03
0.367E+02 -.717E+02 -.140E+03 -.352E+02 0.751E+02 0.142E+03 -.121E+01 -.304E+01 -.204E+01 0.228E-03 -.295E-03 0.319E-03
-.399E+02 -.143E+03 0.598E+02 0.393E+02 0.146E+03 -.608E+02 0.511E+00 -.275E+01 0.798E+00 -.125E-03 -.271E-03 0.118E-03
0.367E+01 0.406E+02 -.325E+02 -.336E+01 -.429E+02 0.348E+02 -.227E+00 0.230E+01 -.222E+01 0.107E-04 -.427E-04 0.780E-04
0.333E+02 0.272E+02 0.314E+02 -.353E+02 -.281E+02 -.337E+02 0.202E+01 0.101E+01 0.221E+01 0.719E-04 -.701E-05 0.367E-04
-.240E+02 0.105E+02 0.478E+02 0.248E+02 -.107E+02 -.507E+02 -.861E+00 0.220E+00 0.300E+01 -.257E-04 0.641E-05 -.134E-04
-.410E+02 0.218E+02 -.213E+02 0.432E+02 -.229E+02 0.232E+02 -.225E+01 0.117E+01 -.188E+01 -.453E-04 0.620E-04 0.322E-04
0.304E+02 -.778E+01 -.439E+02 -.325E+02 0.791E+01 0.462E+02 0.211E+01 -.785E-01 -.242E+01 -.121E-05 -.705E-05 0.655E-04
-.223E+02 -.298E+02 -.334E+02 0.250E+02 0.311E+02 0.342E+02 -.270E+01 -.148E+01 -.613E+00 0.367E-04 0.348E-04 0.630E-04
0.351E+01 -.361E+02 -.190E+02 -.486E+01 0.378E+02 0.210E+02 0.143E+01 -.180E+01 -.211E+01 -.396E-04 0.160E-04 0.239E-04
0.107E+02 -.157E+02 0.425E+02 -.120E+02 0.158E+02 -.447E+02 0.155E+01 0.107E+00 0.250E+01 0.307E-05 0.319E-05 0.413E-05
-.338E+02 -.237E+02 0.121E+02 0.363E+02 0.246E+02 -.126E+02 -.282E+01 -.101E+01 0.501E+00 -.847E-04 -.588E-04 -.113E-04
-.417E+02 -.349E+02 0.723E+02 0.464E+02 0.366E+02 -.773E+02 -.539E+01 -.165E+01 0.531E+01 0.203E-03 0.159E-04 -.660E-04
-----------------------------------------------------------------------------------------------
-.381E+02 -.607E+01 0.180E+02 0.995E-13 0.995E-13 -.853E-13 0.381E+02 0.608E+01 -.180E+02 0.118E-02 -.128E-02 0.196E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73671 2.54448 4.92509 -0.096301 -0.047619 -0.123569
5.74143 5.03598 5.11643 0.196775 -0.015749 -0.113725
2.69987 3.65598 6.30731 -0.029767 -0.491741 -0.246524
1.70610 6.04305 5.29585 0.515717 -0.160538 -0.464129
3.26174 2.28660 5.59287 -0.216436 0.293317 0.222075
6.06585 3.47249 4.70514 0.134030 -0.002440 0.104177
2.35667 5.23207 6.59336 0.245748 0.282489 0.181969
5.72604 6.58230 4.51122 -0.005593 -0.156516 -0.164579
3.37709 1.22667 6.62456 0.082478 -0.003922 0.108679
2.31532 1.82131 4.53904 0.056344 0.138350 -0.068317
6.47210 3.38247 3.26935 -0.061489 0.049429 0.056226
7.13287 2.92717 5.59612 -0.034832 0.132434 -0.038510
1.37277 5.27234 7.70450 -0.059857 0.052280 -0.113406
3.63847 5.92977 6.89619 -0.039460 -0.118476 0.212315
5.03819 7.45273 5.51462 0.086927 -0.031905 -0.120550
4.91596 6.53755 3.22804 0.217669 0.160713 0.242616
7.12733 7.08389 4.25411 -0.323574 -0.113782 0.009330
2.41637 6.23835 4.63679 -0.668378 0.033674 0.315922
-----------------------------------------------------------------------------------
total drift: 0.000960 0.008771 0.002931
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2824922532 eV
energy without entropy= -90.3074130781 energy(sigma->0) = -90.29079919
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.220
2 1.236 2.963 0.005 4.204
3 1.231 2.983 0.004 4.218
4 1.251 2.923 0.011 4.184
5 0.669 0.953 0.308 1.930
6 0.670 0.954 0.306 1.930
7 0.675 0.963 0.301 1.938
8 0.686 0.962 0.194 1.842
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.150 0.001 0.000 0.150
16 0.148 0.001 0.000 0.149
17 0.148 0.001 0.000 0.148
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.16 15.69 1.13 25.99
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.722
User time (sec): 160.862
System time (sec): 0.860
Elapsed time (sec): 161.834
Maximum memory used (kb): 893940.
Average memory used (kb): N/A
Minor page faults: 178259
Major page faults: 0
Voluntary context switches: 3485