./iterations/neb0_image01_iter191_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 05:24:10
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 0.464 0.255 0.477- 5 1.64 6 1.64
2 0.557 0.477 0.352- 6 1.64 8 1.65
3 0.325 0.376 0.674- 5 1.64 7 1.65
4 0.268 0.640 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.538 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.327 0.124 0.644- 5 1.49
10 0.210 0.259 0.475- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.367 0.544- 6 1.49
13 0.110 0.494 0.751- 7 1.49
14 0.326 0.541 0.861- 7 1.49
15 0.401 0.678 0.317- 8 1.49
16 0.640 0.707 0.276- 8 1.49
17 0.556 0.685 0.504- 8 1.50
18 0.356 0.677 0.610- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464427700 0.255154980 0.477245940
0.556566160 0.476821930 0.352228370
0.324669160 0.375928330 0.673792960
0.268392850 0.639710220 0.627669140
0.327322040 0.251206700 0.567118730
0.597693540 0.336410570 0.426819850
0.255786300 0.513120110 0.733027370
0.537998510 0.640073660 0.361955290
0.327371090 0.124149360 0.644116900
0.210465550 0.259375530 0.475164450
0.666453240 0.250137900 0.327640820
0.684088200 0.367261260 0.544323950
0.109540430 0.494237930 0.750950220
0.325700240 0.541172890 0.861458940
0.401231820 0.678031270 0.317149030
0.639825730 0.707301760 0.276436910
0.556309830 0.685005420 0.504143660
0.356243540 0.677418010 0.609815370
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)
0.46442770 0.25515498 0.47724594
0.55656616 0.47682193 0.35222837
0.32466916 0.37592833 0.67379296
0.26839285 0.63971022 0.62766914
0.32732204 0.25120670 0.56711873
0.59769354 0.33641057 0.42681985
0.25578630 0.51312011 0.73302737
0.53799851 0.64007366 0.36195529
0.32737109 0.12414936 0.64411690
0.21046555 0.25937553 0.47516445
0.66645324 0.25013790 0.32764082
0.68408820 0.36726126 0.54432395
0.10954043 0.49423793 0.75095022
0.32570024 0.54117289 0.86145894
0.40123182 0.67803127 0.31714903
0.63982573 0.70730176 0.27643691
0.55630983 0.68500542 0.50414366
0.35624354 0.67741801 0.60981537
position of ions in cartesian coordinates (Angst):
4.64427700 2.55154980 4.77245940
5.56566160 4.76821930 3.52228370
3.24669160 3.75928330 6.73792960
2.68392850 6.39710220 6.27669140
3.27322040 2.51206700 5.67118730
5.97693540 3.36410570 4.26819850
2.55786300 5.13120110 7.33027370
5.37998510 6.40073660 3.61955290
3.27371090 1.24149360 6.44116900
2.10465550 2.59375530 4.75164450
6.66453240 2.50137900 3.27640820
6.84088200 3.67261260 5.44323950
1.09540430 4.94237930 7.50950220
3.25700240 5.41172890 8.61458940
4.01231820 6.78031270 3.17149030
6.39825730 7.07301760 2.76436910
5.56309830 6.85005420 5.04143660
3.56243540 6.77418010 6.09815370
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3656165E+03 (-0.1429841E+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 = 838.88207563
-Hartree energ DENC = -2633.46579879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84757643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00077506
eigenvalues EBANDS = -272.37291850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.61652781 eV
energy without entropy = 365.61575276 energy(sigma->0) = 365.61626946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3624383E+03 (-0.3494523E+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 = 838.88207563
-Hartree energ DENC = -2633.46579879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84757643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00241516
eigenvalues EBANDS = -634.81289812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.17818829 eV
energy without entropy = 3.17577313 energy(sigma->0) = 3.17738324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9877577E+02 (-0.9842600E+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 = 838.88207563
-Hartree energ DENC = -2633.46579879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84757643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02293582
eigenvalues EBANDS = -733.60918571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59757863 eV
energy without entropy = -95.62051445 energy(sigma->0) = -95.60522391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4625769E+01 (-0.4615002E+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 = 838.88207563
-Hartree energ DENC = -2633.46579879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84757643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03083990
eigenvalues EBANDS = -738.24285887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22334771 eV
energy without entropy = -100.25418761 energy(sigma->0) = -100.23362768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9323749E-01 (-0.9318582E-01)
number of electron 49.9999906 magnetization
augmentation part 2.6720718 magnetization
Broyden mixing:
rms(total) = 0.22219E+01 rms(broyden)= 0.22209E+01
rms(prec ) = 0.27317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2633.46579879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84757643
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03040991
eigenvalues EBANDS = -738.33566636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31658520 eV
energy without entropy = -100.34699510 energy(sigma->0) = -100.32672183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8628843E+01 (-0.3096829E+01)
number of electron 49.9999919 magnetization
augmentation part 2.1087193 magnetization
Broyden mixing:
rms(total) = 0.11662E+01 rms(broyden)= 0.11658E+01
rms(prec ) = 0.12984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
1.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2736.36839494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61851751
PAW double counting = 3105.62188682 -3044.03482634
entropy T*S EENTRO = 0.02449619
eigenvalues EBANDS = -632.06664806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68774201 eV
energy without entropy = -91.71223820 energy(sigma->0) = -91.69590740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8035747E+00 (-0.1831090E+00)
number of electron 49.9999921 magnetization
augmentation part 2.0219821 magnetization
Broyden mixing:
rms(total) = 0.48394E+00 rms(broyden)= 0.48387E+00
rms(prec ) = 0.58888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
1.1414 1.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2762.44898892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70779437
PAW double counting = 4728.31703576 -4666.84007655
entropy T*S EENTRO = 0.02258755
eigenvalues EBANDS = -607.15974630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88416726 eV
energy without entropy = -90.90675482 energy(sigma->0) = -90.89169645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3751736E+00 (-0.5529856E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0450308 magnetization
Broyden mixing:
rms(total) = 0.16698E+00 rms(broyden)= 0.16696E+00
rms(prec ) = 0.22606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2016 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2777.29203991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94670051
PAW double counting = 5446.02427605 -5384.54859617
entropy T*S EENTRO = 0.02025568
eigenvalues EBANDS = -593.17681664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50899366 eV
energy without entropy = -90.52924934 energy(sigma->0) = -90.51574555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8217536E-01 (-0.1321619E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0483778 magnetization
Broyden mixing:
rms(total) = 0.42284E-01 rms(broyden)= 0.42262E-01
rms(prec ) = 0.83240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
2.3899 1.1096 1.1096 1.5209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2793.04014292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96884080
PAW double counting = 5751.42305564 -5690.00292314
entropy T*S EENTRO = 0.01914668
eigenvalues EBANDS = -578.31202219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42681830 eV
energy without entropy = -90.44596498 energy(sigma->0) = -90.43320053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4548052E-02 (-0.4705281E-02)
number of electron 49.9999921 magnetization
augmentation part 2.0373207 magnetization
Broyden mixing:
rms(total) = 0.32249E-01 rms(broyden)= 0.32234E-01
rms(prec ) = 0.53801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
2.2792 2.2792 0.9283 1.1322 1.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2801.69447025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34050133
PAW double counting = 5789.23726399 -5727.83241909
entropy T*S EENTRO = 0.01841472
eigenvalues EBANDS = -570.00878777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42227025 eV
energy without entropy = -90.44068496 energy(sigma->0) = -90.42840848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4178023E-02 (-0.8087934E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0410813 magnetization
Broyden mixing:
rms(total) = 0.11831E-01 rms(broyden)= 0.11828E-01
rms(prec ) = 0.30362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
2.6591 1.9643 1.0027 1.2419 1.2175 1.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2802.29343253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26685358
PAW double counting = 5730.62421591 -5669.18339833
entropy T*S EENTRO = 0.01813157
eigenvalues EBANDS = -569.37604529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42644827 eV
energy without entropy = -90.44457984 energy(sigma->0) = -90.43249213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3293884E-02 (-0.6323264E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0445342 magnetization
Broyden mixing:
rms(total) = 0.13100E-01 rms(broyden)= 0.13092E-01
rms(prec ) = 0.22971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
2.6060 2.6060 0.9529 1.1273 1.1273 1.0719 1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2804.82630247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34973130
PAW double counting = 5734.87622637 -5673.42620081
entropy T*S EENTRO = 0.01773670
eigenvalues EBANDS = -566.93816006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42974215 eV
energy without entropy = -90.44747885 energy(sigma->0) = -90.43565439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2455862E-02 (-0.1609169E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0424938 magnetization
Broyden mixing:
rms(total) = 0.75211E-02 rms(broyden)= 0.75193E-02
rms(prec ) = 0.14501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6330
3.2409 2.5728 1.9318 0.9290 1.0884 1.0884 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2805.79141940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34767590
PAW double counting = 5720.21750820 -5658.76621349
entropy T*S EENTRO = 0.01763249
eigenvalues EBANDS = -565.97460854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43219801 eV
energy without entropy = -90.44983050 energy(sigma->0) = -90.43807551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3229196E-02 (-0.1501543E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0411227 magnetization
Broyden mixing:
rms(total) = 0.70629E-02 rms(broyden)= 0.70597E-02
rms(prec ) = 0.10253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
4.3376 2.4217 2.4217 1.1533 1.1533 1.0497 0.8794 0.9541 0.9541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2807.22378836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38248054
PAW double counting = 5728.80577875 -5667.35430273
entropy T*S EENTRO = 0.01742162
eigenvalues EBANDS = -564.58024385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43542721 eV
energy without entropy = -90.45284883 energy(sigma->0) = -90.44123442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1524177E-02 (-0.2857076E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0403451 magnetization
Broyden mixing:
rms(total) = 0.55371E-02 rms(broyden)= 0.55364E-02
rms(prec ) = 0.78360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
4.8155 2.4992 2.4992 1.0651 1.0651 1.1181 1.1181 1.1204 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2807.70523964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39588538
PAW double counting = 5731.60546522 -5670.15593362
entropy T*S EENTRO = 0.01731944
eigenvalues EBANDS = -564.11167498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43695139 eV
energy without entropy = -90.45427083 energy(sigma->0) = -90.44272454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1385570E-02 (-0.1149646E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0426402 magnetization
Broyden mixing:
rms(total) = 0.40114E-02 rms(broyden)= 0.40051E-02
rms(prec ) = 0.55764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8299
5.8485 2.8051 2.6132 1.7578 1.0285 1.0285 1.1091 1.1091 0.9830 0.9830
0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2807.59854872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37983153
PAW double counting = 5725.24101127 -5663.78711326
entropy T*S EENTRO = 0.01732925
eigenvalues EBANDS = -564.20807385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43833696 eV
energy without entropy = -90.45566621 energy(sigma->0) = -90.44411337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8054367E-03 (-0.1490806E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0425351 magnetization
Broyden mixing:
rms(total) = 0.34357E-02 rms(broyden)= 0.34355E-02
rms(prec ) = 0.42813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8537
6.3807 3.0197 2.3140 2.3140 1.0222 1.0222 1.1253 1.1253 1.0274 1.0274
0.9870 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2807.66636284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37870455
PAW double counting = 5726.22385161 -5664.77104082
entropy T*S EENTRO = 0.01734077
eigenvalues EBANDS = -564.13886249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43914239 eV
energy without entropy = -90.45648316 energy(sigma->0) = -90.44492265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3127701E-03 (-0.7475846E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0425010 magnetization
Broyden mixing:
rms(total) = 0.20696E-02 rms(broyden)= 0.20692E-02
rms(prec ) = 0.26332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9514
7.0133 3.5715 2.5311 2.2453 1.8043 1.0645 1.0645 1.1344 1.1344 1.0152
1.0152 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2807.60901844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37369859
PAW double counting = 5726.47236274 -5665.01868059
entropy T*S EENTRO = 0.01731078
eigenvalues EBANDS = -564.19235507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43945516 eV
energy without entropy = -90.45676594 energy(sigma->0) = -90.44522542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.1976270E-03 (-0.1159105E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0416218 magnetization
Broyden mixing:
rms(total) = 0.10174E-02 rms(broyden)= 0.10151E-02
rms(prec ) = 0.12689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
7.2163 4.0227 2.6328 2.1007 1.8198 1.0501 1.0501 1.1004 1.1004 1.1062
1.1062 0.9719 0.8543 0.7548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2807.68969946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37940566
PAW double counting = 5731.11489743 -5669.66254756
entropy T*S EENTRO = 0.01728878
eigenvalues EBANDS = -564.11622446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43965279 eV
energy without entropy = -90.45694157 energy(sigma->0) = -90.44541572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2643514E-04 (-0.1248943E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0416606 magnetization
Broyden mixing:
rms(total) = 0.10399E-02 rms(broyden)= 0.10397E-02
rms(prec ) = 0.12590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8924
7.3188 3.9998 2.6307 2.0440 2.0440 1.0935 1.0935 1.1609 1.1609 1.1796
1.1796 0.9788 0.8657 0.8186 0.8186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2807.67678022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37864599
PAW double counting = 5730.43741095 -5668.98493317
entropy T*S EENTRO = 0.01730107
eigenvalues EBANDS = -564.12855067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43967923 eV
energy without entropy = -90.45698030 energy(sigma->0) = -90.44544625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3698456E-04 (-0.7965578E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0417402 magnetization
Broyden mixing:
rms(total) = 0.76732E-03 rms(broyden)= 0.76722E-03
rms(prec ) = 0.96884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
7.5136 4.2228 2.6138 2.6138 2.0855 1.0918 1.0918 1.0933 1.0933 1.2400
1.1638 1.1638 0.8986 0.8986 0.9065 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2807.66967878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37853090
PAW double counting = 5729.20505505 -5667.75263802
entropy T*S EENTRO = 0.01731575
eigenvalues EBANDS = -564.13552793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43971621 eV
energy without entropy = -90.45703196 energy(sigma->0) = -90.44548813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1467040E-04 (-0.5622721E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0417815 magnetization
Broyden mixing:
rms(total) = 0.33589E-03 rms(broyden)= 0.33573E-03
rms(prec ) = 0.42287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9149
7.6671 4.6144 2.8253 2.6989 2.0795 1.5695 1.1574 1.1574 1.0956 1.0956
1.1233 1.1233 0.9303 0.9303 0.8765 0.8765 0.7316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2807.65552717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37778560
PAW double counting = 5728.55830443 -5667.10570616
entropy T*S EENTRO = 0.01730803
eigenvalues EBANDS = -564.14912243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43973088 eV
energy without entropy = -90.45703891 energy(sigma->0) = -90.44550023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4125804E-05 (-0.7349416E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0417815 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.88207563
-Hartree energ DENC = -2807.64791984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37731710
PAW double counting = 5728.45802739 -5667.00524164
entropy T*S EENTRO = 0.01729914
eigenvalues EBANDS = -564.15644398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43973501 eV
energy without entropy = -90.45703415 energy(sigma->0) = -90.44550139
--------------------------------------------------------------------------------------------------------
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 -79.6980 2 -79.7556 3 -79.6628 4 -79.5922 5 -93.1148
6 -93.1386 7 -92.9504 8 -92.9160 9 -39.6437 10 -39.6532
11 -39.6768 12 -39.6601 13 -39.6039 14 -39.5555 15 -39.8259
16 -39.8447 17 -39.9645 18 -43.8656
E-fermi : -5.8154 XC(G=0): -2.6582 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2013 2.00000
2 -24.0130 2.00000
3 -23.6844 2.00000
4 -23.3515 2.00000
5 -14.1260 2.00000
6 -13.4143 2.00000
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14 -8.6068 2.00000
15 -8.4607 2.00000
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17 -7.9448 2.00000
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20 -6.9001 2.00000
21 -6.7533 2.00000
22 -6.5724 2.00000
23 -6.3262 2.00181
24 -6.2114 2.01702
25 -5.9757 1.98102
26 -0.0258 0.00000
27 0.0387 0.00000
28 0.5284 0.00000
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31 1.0850 0.00000
32 1.3630 0.00000
33 1.4907 0.00000
34 1.6361 0.00000
35 1.6450 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2018 2.00000
2 -24.0135 2.00000
3 -23.6848 2.00000
4 -23.3520 2.00000
5 -14.1262 2.00000
6 -13.4146 2.00000
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10 -9.7281 2.00000
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22 -6.5734 2.00000
23 -6.3285 2.00172
24 -6.2060 2.01855
25 -5.9811 1.99411
26 0.0013 0.00000
27 0.1391 0.00000
28 0.5803 0.00000
29 0.6665 0.00000
30 0.7673 0.00000
31 0.9194 0.00000
32 1.2367 0.00000
33 1.4236 0.00000
34 1.6138 0.00000
35 1.6920 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2018 2.00000
2 -24.0135 2.00000
3 -23.6848 2.00000
4 -23.3519 2.00000
5 -14.1259 2.00000
6 -13.4144 2.00000
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13 -9.0503 2.00000
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15 -8.4641 2.00000
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20 -6.9021 2.00000
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22 -6.5717 2.00000
23 -6.3228 2.00196
24 -6.2116 2.01699
25 -5.9710 1.96843
26 -0.0084 0.00000
27 0.0734 0.00000
28 0.4961 0.00000
29 0.6526 0.00000
30 0.9532 0.00000
31 0.9681 0.00000
32 1.0705 0.00000
33 1.4005 0.00000
34 1.5607 0.00000
35 1.7083 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2018 2.00000
2 -24.0135 2.00000
3 -23.6848 2.00000
4 -23.3519 2.00000
5 -14.1263 2.00000
6 -13.4143 2.00000
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9 -10.6177 2.00000
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23 -6.3281 2.00173
24 -6.2137 2.01642
25 -5.9763 1.98251
26 -0.0040 0.00000
27 0.1603 0.00000
28 0.4676 0.00000
29 0.6677 0.00000
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31 1.0070 0.00000
32 1.1616 0.00000
33 1.4049 0.00000
34 1.5807 0.00000
35 1.6747 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2018 2.00000
2 -24.0135 2.00000
3 -23.6849 2.00000
4 -23.3519 2.00000
5 -14.1259 2.00000
6 -13.4144 2.00000
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9 -10.6152 2.00000
10 -9.7285 2.00000
11 -9.4745 2.00000
12 -9.2548 2.00000
13 -9.0496 2.00000
14 -8.6055 2.00000
15 -8.4639 2.00000
16 -8.2241 2.00000
17 -7.9493 2.00000
18 -7.7695 2.00000
19 -7.1439 2.00000
20 -6.9028 2.00000
21 -6.7575 2.00000
22 -6.5719 2.00000
23 -6.3244 2.00189
24 -6.2055 2.01870
25 -5.9754 1.98018
26 0.0211 0.00000
27 0.1332 0.00000
28 0.5820 0.00000
29 0.7154 0.00000
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31 1.0195 0.00000
32 1.1986 0.00000
33 1.2606 0.00000
34 1.4604 0.00000
35 1.5326 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2018 2.00000
2 -24.0134 2.00000
3 -23.6848 2.00000
4 -23.3520 2.00000
5 -14.1261 2.00000
6 -13.4141 2.00000
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17 -7.9495 2.00000
18 -7.7694 2.00000
19 -7.1429 2.00000
20 -6.8995 2.00000
21 -6.7582 2.00000
22 -6.5708 2.00000
23 -6.3243 2.00189
24 -6.2130 2.01659
25 -5.9705 1.96728
26 0.0264 0.00000
27 0.1452 0.00000
28 0.5232 0.00000
29 0.6755 0.00000
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31 1.0065 0.00000
32 1.1054 0.00000
33 1.2779 0.00000
34 1.4484 0.00000
35 1.7582 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2016 2.00000
2 -24.0135 2.00000
3 -23.6848 2.00000
4 -23.3520 2.00000
5 -14.1264 2.00000
6 -13.4143 2.00000
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8 -11.6156 2.00000
9 -10.6170 2.00000
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11 -9.4748 2.00000
12 -9.2562 2.00000
13 -9.0481 2.00000
14 -8.6053 2.00000
15 -8.4610 2.00000
16 -8.2237 2.00000
17 -7.9465 2.00000
18 -7.7702 2.00000
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20 -6.8995 2.00000
21 -6.7540 2.00000
22 -6.5725 2.00000
23 -6.3298 2.00167
24 -6.2074 2.01816
25 -5.9807 1.99304
26 0.0123 0.00000
27 0.2384 0.00000
28 0.6144 0.00000
29 0.6623 0.00000
30 0.8057 0.00000
31 0.9841 0.00000
32 1.1813 0.00000
33 1.2615 0.00000
34 1.3916 0.00000
35 1.5635 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2015 2.00000
2 -24.0131 2.00000
3 -23.6843 2.00000
4 -23.3516 2.00000
5 -14.1259 2.00000
6 -13.4139 2.00000
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9 -10.6145 2.00000
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14 -8.6033 2.00000
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20 -6.8997 2.00000
21 -6.7574 2.00000
22 -6.5707 2.00000
23 -6.3252 2.00185
24 -6.2063 2.01846
25 -5.9745 1.97801
26 0.0518 0.00000
27 0.2016 0.00000
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31 1.0750 0.00000
32 1.1362 0.00000
33 1.2840 0.00000
34 1.4148 0.00000
35 1.5270 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
13.682 -16.765 -0.037 -0.019 0.002 0.047 0.024 -0.003
-16.765 20.571 0.048 0.025 -0.003 -0.060 -0.031 0.003
-0.037 0.048 -10.246 0.015 -0.039 12.656 -0.020 0.051
-0.019 0.025 0.015 -10.256 0.065 -0.020 12.670 -0.087
0.002 -0.003 -0.039 0.065 -10.347 0.051 -0.087 12.791
0.047 -0.060 12.656 -0.020 0.051 -15.552 0.028 -0.069
0.024 -0.031 -0.020 12.670 -0.087 0.028 -15.571 0.117
-0.003 0.003 0.051 -0.087 12.791 -0.069 0.117 -15.733
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.130 0.066 -0.007 0.052 0.027 -0.003
0.578 0.140 0.121 0.062 -0.006 0.024 0.012 -0.001
0.130 0.121 2.264 -0.030 0.078 0.276 -0.021 0.053
0.066 0.062 -0.030 2.299 -0.131 -0.021 0.292 -0.089
-0.007 -0.006 0.078 -0.131 2.468 0.053 -0.090 0.413
0.052 0.024 0.276 -0.021 0.053 0.038 -0.006 0.015
0.027 0.012 -0.021 0.292 -0.090 -0.006 0.043 -0.025
-0.003 -0.001 0.053 -0.089 0.413 0.015 -0.025 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 -3.74847 871.80818 -29.17966 -50.59518 -65.77184 -602.38339
Hartree 722.09257 1324.66518 760.90675 -50.91812 -33.51119 -425.59022
E(xc) -204.09723 -203.58664 -204.39313 0.05586 -0.06670 -0.37931
Local -1291.69655 -2755.07467 -1325.61765 107.73576 94.82094 1011.60331
n-local 17.01771 16.39794 16.09615 0.30748 -0.68929 -0.24448
augment 6.82942 6.78337 8.13830 -0.46993 0.32031 0.68465
Kinetic 742.97958 728.54982 763.36949 -6.08604 4.86904 16.24834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0899141 -2.9237744 -3.1466938 0.0298246 -0.0287262 -0.0611014
in kB -4.9505904 -4.6844050 -5.0415615 0.0477843 -0.0460245 -0.0978953
external PRESSURE = -4.8921856 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
-----------------------------------------------------------------------------------------------
-.277E+02 0.167E+03 0.563E+02 0.285E+02 -.183E+03 -.642E+02 -.808E+00 0.153E+02 0.787E+01 -.154E-03 -.182E-04 0.568E-03
-.546E+02 -.361E+02 0.142E+03 0.504E+02 0.309E+02 -.159E+03 0.425E+01 0.519E+01 0.169E+02 0.371E-03 0.236E-03 0.716E-04
0.127E+02 0.558E+02 -.131E+03 0.152E+00 -.580E+02 0.140E+03 -.128E+02 0.205E+01 -.992E+01 0.399E-04 -.219E-03 0.175E-03
0.104E+03 -.164E+03 0.227E+02 -.138E+03 0.174E+03 -.362E+02 0.342E+02 -.938E+01 0.134E+02 -.691E-03 0.620E-03 0.135E-03
0.109E+03 0.134E+03 0.783E+00 -.112E+03 -.136E+03 -.100E+01 0.280E+01 0.243E+01 0.259E+00 -.330E-03 -.102E-03 0.506E-03
-.157E+03 0.656E+02 0.155E+02 0.160E+03 -.667E+02 -.147E+02 -.369E+01 0.106E+01 -.693E+00 0.680E-03 -.100E-02 0.638E-03
0.833E+02 -.289E+02 -.144E+03 -.848E+02 0.302E+02 0.146E+03 0.148E+01 -.134E+01 -.257E+01 -.974E-04 0.621E-03 -.270E-03
-.194E+02 -.144E+03 0.397E+02 0.189E+02 0.147E+03 -.397E+02 0.522E+00 -.317E+01 0.635E-01 -.129E-03 0.156E-02 0.324E-04
0.884E+01 0.441E+02 -.235E+02 -.883E+01 -.469E+02 0.251E+02 -.313E-03 0.273E+01 -.166E+01 -.510E-04 -.844E-04 0.754E-04
0.440E+02 0.133E+02 0.277E+02 -.465E+02 -.131E+02 -.296E+02 0.247E+01 -.165E+00 0.196E+01 -.581E-04 -.241E-04 0.747E-04
-.323E+02 0.301E+02 0.310E+02 0.338E+02 -.320E+02 -.331E+02 -.149E+01 0.188E+01 0.216E+01 0.791E-04 -.114E-03 -.487E-04
-.416E+02 -.274E+00 -.309E+02 0.435E+02 0.920E+00 0.333E+02 -.182E+01 -.636E+00 -.248E+01 0.748E-04 -.187E-04 0.116E-03
0.482E+02 0.175E+01 -.188E+02 -.513E+02 -.215E+01 0.191E+02 0.315E+01 0.386E+00 -.389E+00 -.407E-04 0.464E-04 0.223E-04
-.105E+02 -.120E+02 -.461E+02 0.120E+02 0.126E+02 0.489E+02 -.147E+01 -.586E+00 -.273E+01 -.274E-05 0.646E-04 0.400E-04
0.291E+02 -.236E+02 0.232E+02 -.321E+02 0.244E+02 -.241E+02 0.290E+01 -.801E+00 0.950E+00 -.614E-05 0.101E-03 -.868E-05
-.273E+02 -.270E+02 0.250E+02 0.295E+02 0.284E+02 -.267E+02 -.214E+01 -.141E+01 0.181E+01 0.122E-05 0.103E-03 -.510E-04
-.178E+02 -.285E+02 -.249E+02 0.183E+02 0.294E+02 0.277E+02 -.449E+00 -.905E+00 -.279E+01 -.222E-04 0.103E-03 0.595E-04
-.705E+02 -.563E+02 0.112E+02 0.778E+02 0.596E+02 -.128E+02 -.731E+01 -.337E+01 0.167E+01 -.548E-03 -.127E-03 0.148E-03
-----------------------------------------------------------------------------------------------
-.198E+02 -.929E+01 -.238E+02 0.284E-13 -.220E-12 -.870E-13 0.198E+02 0.928E+01 0.239E+02 -.883E-03 0.174E-02 0.228E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64428 2.55155 4.77246 0.027524 0.016477 -0.017367
5.56566 4.76822 3.52228 0.000419 -0.001298 -0.010799
3.24669 3.75928 6.73793 0.005576 -0.072615 -0.028266
2.68393 6.39710 6.27669 0.034406 0.024957 -0.015149
3.27322 2.51207 5.67119 -0.001514 0.015317 0.039843
5.97694 3.36411 4.26820 -0.028698 -0.021023 0.010024
2.55786 5.13120 7.33027 -0.022165 0.033653 0.013030
5.37999 6.40074 3.61955 0.022223 0.001426 0.000137
3.27371 1.24149 6.44117 0.003459 -0.021165 0.002969
2.10466 2.59376 4.75164 -0.015384 0.017065 -0.002632
6.66453 2.50138 3.27641 0.005291 0.007055 -0.010195
6.84088 3.67261 5.44324 0.000138 0.010867 0.005795
1.09540 4.94238 7.50950 0.000156 -0.012985 -0.012826
3.25700 5.41173 8.61459 0.007958 0.012292 -0.004220
4.01232 6.78031 3.17149 -0.017068 -0.017894 -0.014640
6.39826 7.07302 2.76437 0.010569 0.001811 0.019556
5.56310 6.85005 5.04144 -0.016506 0.010915 -0.006864
3.56244 6.77418 6.09815 -0.016385 -0.004857 0.031605
-----------------------------------------------------------------------------------
total drift: 0.000862 -0.002265 0.015267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4397350079 eV
energy without entropy= -90.4570341511 energy(sigma->0) = -90.44550139
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.234 2.975 0.005 4.213
3 1.235 2.976 0.005 4.216
4 1.245 2.945 0.010 4.200
5 0.671 0.957 0.308 1.937
6 0.671 0.957 0.308 1.936
7 0.674 0.962 0.301 1.937
8 0.687 0.978 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 160.470
User time (sec): 159.694
System time (sec): 0.776
Elapsed time (sec): 160.629
Maximum memory used (kb): 885376.
Average memory used (kb): N/A
Minor page faults: 146788
Major page faults: 0
Voluntary context switches: 3199