./iterations/neb0_image02_iter12_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 21:01:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.239 0.475- 5 1.64 6 1.65
2 0.557 0.475 0.371- 6 1.67 8 1.67
3 0.332 0.377 0.661- 7 1.62 5 1.66
4 0.287 0.642 0.613- 18 0.96 7 1.68
5 0.329 0.245 0.561- 9 1.49 10 1.49 1 1.64 3 1.66
6 0.602 0.327 0.433- 11 1.50 12 1.50 1 1.65 2 1.67
7 0.271 0.514 0.721- 14 1.49 13 1.49 3 1.62 4 1.68
8 0.518 0.638 0.378- 16 1.48 15 1.50 17 1.51 2 1.67
9 0.320 0.123 0.645- 5 1.49
10 0.214 0.256 0.466- 5 1.49
11 0.673 0.246 0.329- 6 1.50
12 0.688 0.344 0.555- 6 1.50
13 0.123 0.494 0.736- 7 1.49
14 0.343 0.538 0.850- 7 1.49
15 0.386 0.703 0.349- 8 1.50
16 0.601 0.702 0.274- 8 1.48
17 0.566 0.686 0.513- 8 1.51
18 0.333 0.725 0.601- 4 0.96
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)
0.468314460 0.238776950 0.474628340
0.556883010 0.474898690 0.370673180
0.331648690 0.376946000 0.661007140
0.286749130 0.642183730 0.612707380
0.328683320 0.245279240 0.560656610
0.601809140 0.326517830 0.433271230
0.270650820 0.514487930 0.721295940
0.517981990 0.637530300 0.378163850
0.320479400 0.122849270 0.645090540
0.213804950 0.255832170 0.466039910
0.672940680 0.245645780 0.329130840
0.687878880 0.343957550 0.554840390
0.123327320 0.494227270 0.736399480
0.342726050 0.537533150 0.850050400
0.386115060 0.703384890 0.349311800
0.601255920 0.701624330 0.273601430
0.565906510 0.685601010 0.512923660
0.332930810 0.725241870 0.601265850
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)
0.46831446 0.23877695 0.47462834
0.55688301 0.47489869 0.37067318
0.33164869 0.37694600 0.66100714
0.28674913 0.64218373 0.61270738
0.32868332 0.24527924 0.56065661
0.60180914 0.32651783 0.43327123
0.27065082 0.51448793 0.72129594
0.51798199 0.63753030 0.37816385
0.32047940 0.12284927 0.64509054
0.21380495 0.25583217 0.46603991
0.67294068 0.24564578 0.32913084
0.68787888 0.34395755 0.55484039
0.12332732 0.49422727 0.73639948
0.34272605 0.53753315 0.85005040
0.38611506 0.70338489 0.34931180
0.60125592 0.70162433 0.27360143
0.56590651 0.68560101 0.51292366
0.33293081 0.72524187 0.60126585
position of ions in cartesian coordinates (Angst):
4.68314460 2.38776950 4.74628340
5.56883010 4.74898690 3.70673180
3.31648690 3.76946000 6.61007140
2.86749130 6.42183730 6.12707380
3.28683320 2.45279240 5.60656610
6.01809140 3.26517830 4.33271230
2.70650820 5.14487930 7.21295940
5.17981990 6.37530300 3.78163850
3.20479400 1.22849270 6.45090540
2.13804950 2.55832170 4.66039910
6.72940680 2.45645780 3.29130840
6.87878880 3.43957550 5.54840390
1.23327320 4.94227270 7.36399480
3.42726050 5.37533150 8.50050400
3.86115060 7.03384890 3.49311800
6.01255920 7.01624330 2.73601430
5.65906510 6.85601010 5.12923660
3.32930810 7.25241870 6.01265850
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
Maximum index for augmentation-charges 4059 (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) : 0.3646204E+03 (-0.1427725E+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 = 869.35702623
-Hartree energ DENC = -2667.90449620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.66155357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00257721
eigenvalues EBANDS = -269.21594407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.62038031 eV
energy without entropy = 364.62295752 energy(sigma->0) = 364.62123938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3613404E+03 (-0.3483263E+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 = 869.35702623
-Hartree energ DENC = -2667.90449620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.66155357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00269302
eigenvalues EBANDS = -630.56160512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.27998948 eV
energy without entropy = 3.27729647 energy(sigma->0) = 3.27909181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9866414E+02 (-0.9832476E+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 = 869.35702623
-Hartree energ DENC = -2667.90449620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.66155357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02209231
eigenvalues EBANDS = -729.24514195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38414805 eV
energy without entropy = -95.40624036 energy(sigma->0) = -95.39151215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4351041E+01 (-0.4340981E+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 = 869.35702623
-Hartree energ DENC = -2667.90449620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.66155357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04041106
eigenvalues EBANDS = -733.61450172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.73518907 eV
energy without entropy = -99.77560013 energy(sigma->0) = -99.74865942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8541011E-01 (-0.8536361E-01)
number of electron 49.9999961 magnetization
augmentation part 2.6884780 magnetization
Broyden mixing:
rms(total) = 0.21959E+01 rms(broyden)= 0.21948E+01
rms(prec ) = 0.27125E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2667.90449620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.66155357
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03992195
eigenvalues EBANDS = -733.69942273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.82059918 eV
energy without entropy = -99.86052114 energy(sigma->0) = -99.83390650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8648741E+01 (-0.3125442E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1202435 magnetization
Broyden mixing:
rms(total) = 0.11464E+01 rms(broyden)= 0.11460E+01
rms(prec ) = 0.12805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2770.45029593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.40013552
PAW double counting = 3055.20378460 -2993.61375480
entropy T*S EENTRO = 0.02048210
eigenvalues EBANDS = -627.72438679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17185787 eV
energy without entropy = -91.19233996 energy(sigma->0) = -91.17868523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7951272E+00 (-0.1771693E+00)
number of electron 49.9999963 magnetization
augmentation part 2.0347854 magnetization
Broyden mixing:
rms(total) = 0.47973E+00 rms(broyden)= 0.47966E+00
rms(prec ) = 0.58762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
1.1446 1.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2795.03810362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.38881918
PAW double counting = 4579.52031508 -4518.03682568
entropy T*S EENTRO = 0.02083935
eigenvalues EBANDS = -604.22395238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37673064 eV
energy without entropy = -90.39756999 energy(sigma->0) = -90.38367709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3791786E+00 (-0.5737234E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0577201 magnetization
Broyden mixing:
rms(total) = 0.16816E+00 rms(broyden)= 0.16815E+00
rms(prec ) = 0.23035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
2.1793 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2809.78010597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.60953548
PAW double counting = 5245.41156450 -5183.93348643
entropy T*S EENTRO = 0.02075539
eigenvalues EBANDS = -590.31799239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99755199 eV
energy without entropy = -90.01830738 energy(sigma->0) = -90.00447046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8825863E-01 (-0.1351254E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0591082 magnetization
Broyden mixing:
rms(total) = 0.43571E-01 rms(broyden)= 0.43549E-01
rms(prec ) = 0.86126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
2.3904 1.0881 1.0881 1.4798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2825.92782825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64299897
PAW double counting = 5521.56428899 -5460.14995385
entropy T*S EENTRO = 0.02097936
eigenvalues EBANDS = -575.05195601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90929336 eV
energy without entropy = -89.93027273 energy(sigma->0) = -89.91628648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6526502E-02 (-0.4039399E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0503414 magnetization
Broyden mixing:
rms(total) = 0.30799E-01 rms(broyden)= 0.30785E-01
rms(prec ) = 0.54088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
2.2165 2.2165 0.9178 1.1045 1.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2834.31348366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00089324
PAW double counting = 5551.93983140 -5490.53897981
entropy T*S EENTRO = 0.02131906
eigenvalues EBANDS = -567.00452451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90276686 eV
energy without entropy = -89.92408592 energy(sigma->0) = -89.90987321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3879091E-02 (-0.6177110E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0526502 magnetization
Broyden mixing:
rms(total) = 0.11754E-01 rms(broyden)= 0.11751E-01
rms(prec ) = 0.31959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.6238 2.1723 1.0322 1.0322 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2835.45623876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95801681
PAW double counting = 5500.84991153 -5439.41969192
entropy T*S EENTRO = 0.02117807
eigenvalues EBANDS = -565.85199910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90664595 eV
energy without entropy = -89.92782402 energy(sigma->0) = -89.91370531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3133164E-02 (-0.4600828E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0553705 magnetization
Broyden mixing:
rms(total) = 0.11745E-01 rms(broyden)= 0.11740E-01
rms(prec ) = 0.22809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
2.7294 2.7294 0.9900 1.1632 1.1632 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2837.92214709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02722540
PAW double counting = 5496.36381099 -5434.92097697
entropy T*S EENTRO = 0.02116534
eigenvalues EBANDS = -563.47103422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90977911 eV
energy without entropy = -89.93094446 energy(sigma->0) = -89.91683423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 817
total energy-change (2. order) :-0.3563131E-02 (-0.1982265E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0537314 magnetization
Broyden mixing:
rms(total) = 0.80057E-02 rms(broyden)= 0.80033E-02
rms(prec ) = 0.14248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6737
3.5839 2.4157 2.2285 0.9460 1.0820 1.0820 1.0257 1.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2839.36758425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03413525
PAW double counting = 5483.05726625 -5421.61078740
entropy T*S EENTRO = 0.02147074
eigenvalues EBANDS = -562.04002026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91334225 eV
energy without entropy = -89.93481299 energy(sigma->0) = -89.92049916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2443861E-02 (-0.8234704E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0532357 magnetization
Broyden mixing:
rms(total) = 0.52295E-02 rms(broyden)= 0.52287E-02
rms(prec ) = 0.87025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6421
3.9192 2.5410 2.2753 1.1241 1.1241 0.9386 0.9386 0.9591 0.9591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2840.53412512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06876432
PAW double counting = 5494.46603421 -5433.01919398
entropy T*S EENTRO = 0.02145190
eigenvalues EBANDS = -560.91089487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91578611 eV
energy without entropy = -89.93723800 energy(sigma->0) = -89.92293674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2250195E-02 (-0.5399611E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0536900 magnetization
Broyden mixing:
rms(total) = 0.25274E-02 rms(broyden)= 0.25243E-02
rms(prec ) = 0.48053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7828
5.1096 2.6330 2.0538 1.7319 1.1636 1.1636 0.9374 1.0292 1.0028 1.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2840.80882255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06777900
PAW double counting = 5493.15440734 -5431.70804993
entropy T*S EENTRO = 0.02136184
eigenvalues EBANDS = -560.63688943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91803630 eV
energy without entropy = -89.93939814 energy(sigma->0) = -89.92515691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1290387E-02 (-0.1622571E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0539471 magnetization
Broyden mixing:
rms(total) = 0.22904E-02 rms(broyden)= 0.22896E-02
rms(prec ) = 0.35254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7549
5.4399 2.6495 2.4832 1.4681 1.0566 1.0566 0.9073 1.1192 1.1192 1.0021
1.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2840.93056554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06293710
PAW double counting = 5492.76158959 -5431.31465005
entropy T*S EENTRO = 0.02138582
eigenvalues EBANDS = -560.51220103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91932669 eV
energy without entropy = -89.94071250 energy(sigma->0) = -89.92645529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5009865E-03 (-0.6337163E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0536005 magnetization
Broyden mixing:
rms(total) = 0.14269E-02 rms(broyden)= 0.14264E-02
rms(prec ) = 0.22050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
6.4329 3.0135 2.3638 2.0053 1.0204 1.0204 1.2960 1.2960 1.1101 1.1101
0.9275 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2841.03492576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06666377
PAW double counting = 5495.36007948 -5433.91410920
entropy T*S EENTRO = 0.02140556
eigenvalues EBANDS = -560.41111895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91982768 eV
energy without entropy = -89.94123323 energy(sigma->0) = -89.92696286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.5028839E-03 (-0.8903324E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0538883 magnetization
Broyden mixing:
rms(total) = 0.11612E-02 rms(broyden)= 0.11603E-02
rms(prec ) = 0.16213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
6.8337 3.5624 2.6024 2.0830 1.4112 1.1167 1.1167 0.9362 0.9362 1.0520
1.0520 1.0120 1.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2840.96123255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06036609
PAW double counting = 5494.14283908 -5432.69588789
entropy T*S EENTRO = 0.02141499
eigenvalues EBANDS = -560.48000770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92033056 eV
energy without entropy = -89.94174554 energy(sigma->0) = -89.92746889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.1343348E-03 (-0.2082084E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0538589 magnetization
Broyden mixing:
rms(total) = 0.48630E-03 rms(broyden)= 0.48579E-03
rms(prec ) = 0.70079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8904
7.1292 3.7575 2.5562 2.2503 1.6032 1.1171 1.1171 1.0160 1.0160 1.0984
1.0984 0.9026 0.9026 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2840.96657647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06025095
PAW double counting = 5494.62049062 -5433.17373960
entropy T*S EENTRO = 0.02141192
eigenvalues EBANDS = -560.47447976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92046489 eV
energy without entropy = -89.94187682 energy(sigma->0) = -89.92760220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.7841252E-04 (-0.1909437E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0537480 magnetization
Broyden mixing:
rms(total) = 0.57778E-03 rms(broyden)= 0.57740E-03
rms(prec ) = 0.75078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9001
7.4362 4.0616 2.6454 2.3212 1.5428 1.2185 1.2185 1.1256 1.0834 0.9875
0.9390 1.0058 1.0058 0.9552 0.9552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2840.95881861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06016941
PAW double counting = 5494.50394782 -5433.05727938
entropy T*S EENTRO = 0.02140565
eigenvalues EBANDS = -560.48214563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92054331 eV
energy without entropy = -89.94194896 energy(sigma->0) = -89.92767852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.4058245E-04 (-0.4349831E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0537181 magnetization
Broyden mixing:
rms(total) = 0.34761E-03 rms(broyden)= 0.34756E-03
rms(prec ) = 0.45760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9826
7.7190 4.6428 2.6703 2.6703 2.1364 1.6989 1.0848 1.0848 1.0039 1.0039
1.1251 1.1251 0.9602 0.9602 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2840.95630801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06030179
PAW double counting = 5494.43682377 -5432.99016602
entropy T*S EENTRO = 0.02140424
eigenvalues EBANDS = -560.48481708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92058389 eV
energy without entropy = -89.94198813 energy(sigma->0) = -89.92771863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.2433637E-04 (-0.8690700E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0537687 magnetization
Broyden mixing:
rms(total) = 0.29379E-03 rms(broyden)= 0.29335E-03
rms(prec ) = 0.37368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9184
7.7456 4.7395 2.7952 2.5045 2.1640 1.6310 1.0364 1.0364 1.0034 1.0034
1.1273 1.1273 0.9001 0.9716 0.9716 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2840.94793593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05996657
PAW double counting = 5494.06660010 -5432.61978146
entropy T*S EENTRO = 0.02140501
eigenvalues EBANDS = -560.49303994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92060823 eV
energy without entropy = -89.94201323 energy(sigma->0) = -89.92774323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1785256E-05 (-0.1356903E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0537687 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 869.35702623
-Hartree energ DENC = -2840.95053948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06010020
PAW double counting = 5494.11656502 -5432.66980103
entropy T*S EENTRO = 0.02140475
eigenvalues EBANDS = -560.49051690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92061001 eV
energy without entropy = -89.94201476 energy(sigma->0) = -89.92774493
--------------------------------------------------------------------------------------------------------
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 -79.6912 2 -79.6133 3 -79.7331 4 -79.5049 5 -93.2367
6 -93.2356 7 -93.0972 8 -92.8123 9 -39.7877 10 -39.7562
11 -39.6599 12 -39.6461 13 -39.4945 14 -39.6106 15 -39.8493
16 -39.3318 17 -39.5577 18 -44.1268
E-fermi : -5.7175 XC(G=0): -2.6567 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1527 2.00000
2 -23.8181 2.00000
3 -23.5263 2.00000
4 -23.2745 2.00000
5 -14.1560 2.00000
6 -13.5089 2.00000
7 -12.7505 2.00000
8 -11.6753 2.00000
9 -10.5297 2.00000
10 -9.8345 2.00000
11 -9.4173 2.00000
12 -9.2248 2.00000
13 -8.9142 2.00000
14 -8.5270 2.00000
15 -8.4604 2.00000
16 -8.0757 2.00000
17 -7.7615 2.00000
18 -7.4699 2.00000
19 -7.0377 2.00000
20 -6.8854 2.00000
21 -6.7336 2.00000
22 -6.3601 2.00005
23 -6.2016 2.00328
24 -6.0661 2.03344
25 -5.8707 1.96151
26 -0.3130 0.00000
27 0.0870 0.00000
28 0.4831 0.00000
29 0.6132 0.00000
30 0.7124 0.00000
31 1.1526 0.00000
32 1.3457 0.00000
33 1.4640 0.00000
34 1.5329 0.00000
35 1.7292 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1530 2.00000
2 -23.8187 2.00000
3 -23.5267 2.00000
4 -23.2750 2.00000
5 -14.1562 2.00000
6 -13.5093 2.00000
7 -12.7509 2.00000
8 -11.6759 2.00000
9 -10.5291 2.00000
10 -9.8345 2.00000
11 -9.4196 2.00000
12 -9.2254 2.00000
13 -8.9139 2.00000
14 -8.5265 2.00000
15 -8.4607 2.00000
16 -8.0763 2.00000
17 -7.7629 2.00000
18 -7.4707 2.00000
19 -7.0404 2.00000
20 -6.8869 2.00000
21 -6.7346 2.00000
22 -6.3609 2.00005
23 -6.2020 2.00325
24 -6.0617 2.03529
25 -5.8761 1.97630
26 -0.3010 0.00000
27 0.2351 0.00000
28 0.5270 0.00000
29 0.6461 0.00000
30 0.7173 0.00000
31 0.8928 0.00000
32 1.2005 0.00000
33 1.4168 0.00000
34 1.6181 0.00000
35 1.6693 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1532 2.00000
2 -23.8187 2.00000
3 -23.5266 2.00000
4 -23.2750 2.00000
5 -14.1552 2.00000
6 -13.5094 2.00000
7 -12.7534 2.00000
8 -11.6759 2.00000
9 -10.5256 2.00000
10 -9.8341 2.00000
11 -9.4176 2.00000
12 -9.2293 2.00000
13 -8.9134 2.00000
14 -8.5309 2.00000
15 -8.4616 2.00000
16 -8.0772 2.00000
17 -7.7639 2.00000
18 -7.4688 2.00000
19 -7.0380 2.00000
20 -6.8852 2.00000
21 -6.7282 2.00000
22 -6.3660 2.00005
23 -6.2024 2.00323
24 -6.0660 2.03348
25 -5.8651 1.94463
26 -0.2656 0.00000
27 0.0958 0.00000
28 0.4014 0.00000
29 0.5955 0.00000
30 0.8024 0.00000
31 1.0368 0.00000
32 1.1541 0.00000
33 1.4522 0.00000
34 1.5182 0.00000
35 1.6442 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1532 2.00000
2 -23.8186 2.00000
3 -23.5267 2.00000
4 -23.2749 2.00000
5 -14.1563 2.00000
6 -13.5091 2.00000
7 -12.7510 2.00000
8 -11.6760 2.00000
9 -10.5295 2.00000
10 -9.8351 2.00000
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12 -9.2248 2.00000
13 -8.9146 2.00000
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21 -6.7347 2.00000
22 -6.3611 2.00005
23 -6.2019 2.00326
24 -6.0666 2.03323
25 -5.8729 1.96782
26 -0.3050 0.00000
27 0.2394 0.00000
28 0.4061 0.00000
29 0.6598 0.00000
30 0.7095 0.00000
31 1.0730 0.00000
32 1.1952 0.00000
33 1.4580 0.00000
34 1.5766 0.00000
35 1.5772 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1531 2.00000
2 -23.8186 2.00000
3 -23.5268 2.00000
4 -23.2749 2.00000
5 -14.1551 2.00000
6 -13.5094 2.00000
7 -12.7535 2.00000
8 -11.6758 2.00000
9 -10.5248 2.00000
10 -9.8337 2.00000
11 -9.4196 2.00000
12 -9.2296 2.00000
13 -8.9126 2.00000
14 -8.5300 2.00000
15 -8.4613 2.00000
16 -8.0771 2.00000
17 -7.7646 2.00000
18 -7.4686 2.00000
19 -7.0402 2.00000
20 -6.8858 2.00000
21 -6.7285 2.00000
22 -6.3660 2.00005
23 -6.2022 2.00324
24 -6.0606 2.03577
25 -5.8697 1.95869
26 -0.2622 0.00000
27 0.1810 0.00000
28 0.5191 0.00000
29 0.6199 0.00000
30 0.8741 0.00000
31 0.9098 0.00000
32 1.1550 0.00000
33 1.2704 0.00000
34 1.5114 0.00000
35 1.5568 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1530 2.00000
2 -23.8185 2.00000
3 -23.5267 2.00000
4 -23.2751 2.00000
5 -14.1551 2.00000
6 -13.5093 2.00000
7 -12.7535 2.00000
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14 -8.5310 2.00000
15 -8.4598 2.00000
16 -8.0786 2.00000
17 -7.7639 2.00000
18 -7.4691 2.00000
19 -7.0381 2.00000
20 -6.8844 2.00000
21 -6.7284 2.00000
22 -6.3663 2.00004
23 -6.2020 2.00325
24 -6.0655 2.03368
25 -5.8659 1.94729
26 -0.2449 0.00000
27 0.1385 0.00000
28 0.4312 0.00000
29 0.6347 0.00000
30 0.8555 0.00000
31 0.9442 0.00000
32 1.1364 0.00000
33 1.2756 0.00000
34 1.5436 0.00000
35 1.6765 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1530 2.00000
2 -23.8186 2.00000
3 -23.5267 2.00000
4 -23.2750 2.00000
5 -14.1562 2.00000
6 -13.5092 2.00000
7 -12.7510 2.00000
8 -11.6760 2.00000
9 -10.5285 2.00000
10 -9.8348 2.00000
11 -9.4204 2.00000
12 -9.2252 2.00000
13 -8.9137 2.00000
14 -8.5265 2.00000
15 -8.4589 2.00000
16 -8.0776 2.00000
17 -7.7629 2.00000
18 -7.4709 2.00000
19 -7.0405 2.00000
20 -6.8858 2.00000
21 -6.7347 2.00000
22 -6.3612 2.00005
23 -6.2018 2.00327
24 -6.0614 2.03542
25 -5.8775 1.98000
26 -0.2940 0.00000
27 0.3212 0.00000
28 0.5775 0.00000
29 0.5828 0.00000
30 0.8808 0.00000
31 0.9019 0.00000
32 1.1633 0.00000
33 1.2672 0.00000
34 1.4493 0.00000
35 1.6418 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1527 2.00000
2 -23.8182 2.00000
3 -23.5263 2.00000
4 -23.2746 2.00000
5 -14.1549 2.00000
6 -13.5091 2.00000
7 -12.7532 2.00000
8 -11.6756 2.00000
9 -10.5240 2.00000
10 -9.8338 2.00000
11 -9.4200 2.00000
12 -9.2289 2.00000
13 -8.9121 2.00000
14 -8.5297 2.00000
15 -8.4592 2.00000
16 -8.0782 2.00000
17 -7.7642 2.00000
18 -7.4684 2.00000
19 -7.0398 2.00000
20 -6.8842 2.00000
21 -6.7279 2.00000
22 -6.3659 2.00005
23 -6.2013 2.00331
24 -6.0599 2.03605
25 -5.8705 1.96093
26 -0.2422 0.00000
27 0.2113 0.00000
28 0.5280 0.00000
29 0.5821 0.00000
30 0.9468 0.00000
31 1.0070 0.00000
32 1.1938 0.00000
33 1.3232 0.00000
34 1.4405 0.00000
35 1.5797 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
13.680 -16.761 -0.044 -0.022 0.005 0.055 0.028 -0.006
-16.761 20.567 0.056 0.028 -0.006 -0.071 -0.036 0.008
-0.044 0.056 -10.250 0.010 -0.036 12.662 -0.014 0.048
-0.022 0.028 0.010 -10.251 0.060 -0.014 12.663 -0.080
0.005 -0.006 -0.036 0.060 -10.349 0.048 -0.080 12.794
0.055 -0.071 12.662 -0.014 0.048 -15.561 0.019 -0.065
0.028 -0.036 -0.014 12.663 -0.080 0.019 -15.562 0.107
-0.006 0.008 0.048 -0.080 12.794 -0.065 0.107 -15.738
total augmentation occupancy for first ion, spin component: 1
3.006 0.571 0.152 0.076 -0.017 0.062 0.031 -0.007
0.571 0.139 0.143 0.072 -0.015 0.028 0.014 -0.003
0.152 0.143 2.262 -0.019 0.069 0.279 -0.014 0.050
0.076 0.072 -0.019 2.284 -0.118 -0.014 0.283 -0.082
-0.017 -0.015 0.069 -0.118 2.461 0.049 -0.082 0.414
0.062 0.028 0.279 -0.014 0.049 0.039 -0.004 0.014
0.031 0.014 -0.014 0.283 -0.082 -0.004 0.041 -0.023
-0.007 -0.003 0.050 -0.082 0.414 0.014 -0.023 0.078
------------------------ 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 -53.12435 1054.46230 -131.98298 -76.20276 -39.80456 -593.65279
Hartree 709.67315 1447.20776 684.07303 -59.74921 -20.64747 -430.73441
E(xc) -203.89511 -202.79212 -203.97811 0.07869 -0.10504 -0.35180
Local -1243.06761 -3043.27204 -1147.73370 142.79517 57.39860 1011.85403
n-local 15.82172 14.33922 14.61638 -1.70125 -0.15703 0.53647
augment 7.86198 6.13749 8.45176 -0.27756 0.25273 0.43163
Kinetic 755.79956 708.50192 764.49957 -3.32997 5.06882 10.88818
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3975961 -7.8824205 -4.5209908 1.6131095 2.0060431 -1.0286862
in kB -5.4435515 -12.6290354 -7.2434289 2.5844875 3.2140368 -1.6481377
external PRESSURE = -8.4386719 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
-----------------------------------------------------------------------------------------------
-.313E+02 0.180E+03 0.639E+02 0.333E+02 -.198E+03 -.729E+02 -.193E+01 0.180E+02 0.908E+01 -.485E-04 -.226E-03 0.378E-03
-.705E+02 -.429E+02 0.131E+03 0.714E+02 0.400E+02 -.145E+03 -.142E+01 0.268E+01 0.137E+02 0.323E-03 -.400E-04 0.738E-05
0.195E+02 0.538E+02 -.126E+03 -.653E+01 -.571E+02 0.134E+03 -.127E+02 0.257E+01 -.793E+01 0.198E-03 -.458E-03 0.234E-03
0.870E+02 -.137E+03 0.128E+02 -.106E+03 0.123E+03 -.290E+02 0.188E+02 0.120E+02 0.166E+02 -.274E-03 0.590E-03 -.178E-03
0.118E+03 0.130E+03 -.261E+01 -.121E+03 -.132E+03 0.205E+01 0.253E+01 0.257E+01 0.771E+00 -.733E-03 0.204E-03 0.862E-03
-.161E+03 0.588E+02 0.217E+02 0.165E+03 -.610E+02 -.204E+02 -.372E+01 0.277E+01 -.143E+01 0.859E-03 0.143E-03 -.621E-04
0.809E+02 -.429E+02 -.146E+03 -.829E+02 0.419E+02 0.150E+03 0.180E+01 0.247E+01 -.450E+01 0.243E-03 -.717E-04 -.403E-03
-.417E+01 -.128E+03 0.469E+02 0.746E+01 0.135E+03 -.472E+02 -.207E+01 -.692E+01 0.518E+00 0.562E-04 0.496E-03 0.969E-05
0.118E+02 0.420E+02 -.257E+02 -.120E+02 -.446E+02 0.275E+02 0.167E+00 0.259E+01 -.181E+01 -.449E-04 -.515E-04 0.323E-04
0.441E+02 0.123E+02 0.284E+02 -.465E+02 -.121E+02 -.304E+02 0.242E+01 -.225E+00 0.201E+01 -.545E-04 -.369E-04 0.522E-04
-.327E+02 0.273E+02 0.322E+02 0.341E+02 -.287E+02 -.343E+02 -.149E+01 0.173E+01 0.217E+01 0.686E-04 -.698E-04 -.322E-04
-.415E+02 0.295E+01 -.311E+02 0.432E+02 -.250E+01 0.335E+02 -.178E+01 -.332E+00 -.252E+01 0.622E-04 -.135E-04 0.319E-04
0.489E+02 0.103E+01 -.187E+02 -.518E+02 -.133E+01 0.191E+02 0.310E+01 0.425E+00 -.294E+00 -.462E-04 -.263E-04 0.107E-04
-.115E+02 -.111E+02 -.469E+02 0.129E+02 0.117E+02 0.495E+02 -.153E+01 -.445E+00 -.271E+01 0.329E-04 0.409E-05 0.433E-04
0.258E+02 -.267E+02 0.228E+02 -.286E+02 0.274E+02 -.233E+02 0.258E+01 -.148E+01 0.626E+00 0.448E-04 0.958E-04 0.172E-04
-.230E+02 -.269E+02 0.309E+02 0.250E+02 0.283E+02 -.332E+02 -.174E+01 -.137E+01 0.221E+01 -.333E-05 0.899E-04 0.528E-05
-.247E+02 -.283E+02 -.242E+02 0.256E+02 0.292E+02 0.267E+02 -.102E+01 -.923E+00 -.263E+01 -.175E-04 0.805E-04 -.121E-04
-.332E+02 -.936E+02 0.550E+01 0.377E+02 0.101E+03 -.634E+01 -.405E+01 -.759E+01 0.128E+01 -.192E-03 -.273E-03 0.562E-04
-----------------------------------------------------------------------------------------------
0.208E+01 -.286E+02 -.252E+02 -.121E-12 0.995E-13 -.675E-13 -.207E+01 0.285E+02 0.252E+02 0.474E-03 0.437E-03 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68314 2.38777 4.74628 0.039521 0.059476 -0.005058
5.56883 4.74899 3.70673 -0.476735 -0.196688 0.192181
3.31649 3.76946 6.61007 0.278857 -0.761736 -0.545954
2.86749 6.42184 6.12707 -0.717321 -1.448235 0.401738
3.28683 2.45279 5.60657 0.076975 0.345384 0.208745
6.01809 3.26518 4.33271 -0.300257 0.507235 -0.230426
2.70651 5.14488 7.21296 -0.154419 1.426376 -0.378194
5.17982 6.37530 3.78164 1.209878 0.077304 0.161890
3.20479 1.22849 6.45091 -0.008011 0.024110 -0.040530
2.13805 2.55832 4.66040 0.029541 -0.010926 0.048656
6.72941 2.45646 3.29131 -0.124898 0.277536 0.067806
6.87879 3.43958 5.54840 -0.117944 0.118915 -0.152754
1.23327 4.94227 7.36399 0.133184 0.122019 0.064880
3.42726 5.37533 8.50050 -0.092224 0.130909 -0.088021
3.86115 7.03385 3.49312 -0.252625 -0.808266 0.138445
6.01256 7.01624 2.73601 0.253705 0.007866 -0.118770
5.65907 6.85601 5.12924 -0.201223 -0.009791 -0.158593
3.32931 7.25242 6.01266 0.423996 0.138513 0.433957
-----------------------------------------------------------------------------------
total drift: 0.012949 -0.002675 -0.007716
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9206100105 eV
energy without entropy= -89.9420147592 energy(sigma->0) = -89.92774493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.970 0.005 4.212
2 1.230 2.954 0.004 4.188
3 1.234 2.982 0.004 4.221
4 1.229 2.968 0.008 4.204
5 0.670 0.949 0.300 1.920
6 0.667 0.930 0.288 1.886
7 0.667 0.940 0.300 1.906
8 0.680 0.957 0.194 1.832
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.148 0.001 0.000 0.149
16 0.153 0.001 0.000 0.154
17 0.149 0.001 0.000 0.150
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.13 15.66 1.10 25.89
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 163.890
User time (sec): 163.166
System time (sec): 0.724
Elapsed time (sec): 164.042
Maximum memory used (kb): 892540.
Average memory used (kb): N/A
Minor page faults: 120016
Major page faults: 0
Voluntary context switches: 2308