./iterations/neb0_image06_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 21:01:09
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 0.469 0.227 0.484- 5 1.63 6 1.64
2 0.559 0.461 0.385- 6 1.66 8 1.69
3 0.331 0.364 0.672- 7 1.64 5 1.68
4 0.339 0.619 0.566- 7 1.68 8 2.18
5 0.332 0.228 0.573- 9 1.48 10 1.49 1 1.63 3 1.68
6 0.604 0.310 0.440- 11 1.49 12 1.49 1 1.64 2 1.66
7 0.284 0.520 0.690- 14 1.56 13 1.56 3 1.64 4 1.68
8 0.506 0.616 0.426- 17 1.49 16 1.56 2 1.69 4 2.18
9 0.332 0.112 0.665- 5 1.48
10 0.215 0.231 0.481- 5 1.49
11 0.666 0.236 0.327- 6 1.49
12 0.696 0.326 0.555- 6 1.49
13 0.129 0.513 0.703- 7 1.56
14 0.344 0.555 0.829- 7 1.56
15 0.345 0.802 0.409-
16 0.540 0.689 0.292- 8 1.56
17 0.592 0.679 0.530- 8 1.49
18 0.327 0.785 0.506-
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)
0.469015670 0.226747890 0.484402310
0.559196000 0.460562570 0.384963320
0.331146380 0.364006340 0.671609790
0.338986410 0.619361310 0.565800050
0.331864390 0.228070390 0.573151910
0.603727410 0.309752600 0.439599280
0.284311300 0.519666470 0.689719080
0.506185810 0.616199260 0.425730890
0.331893830 0.112292980 0.665034380
0.215324200 0.231300120 0.480528600
0.666376060 0.236213070 0.326742280
0.696268050 0.325844800 0.555496600
0.129094230 0.512744680 0.702779060
0.343695570 0.554587760 0.829184640
0.344585260 0.802464160 0.408705770
0.539651890 0.689051560 0.292037330
0.591678500 0.678584510 0.530008550
0.327085190 0.785067510 0.505564160
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)
0.46901567 0.22674789 0.48440231
0.55919600 0.46056257 0.38496332
0.33114638 0.36400634 0.67160979
0.33898641 0.61936131 0.56580005
0.33186439 0.22807039 0.57315191
0.60372741 0.30975260 0.43959928
0.28431130 0.51966647 0.68971908
0.50618581 0.61619926 0.42573089
0.33189383 0.11229298 0.66503438
0.21532420 0.23130012 0.48052860
0.66637606 0.23621307 0.32674228
0.69626805 0.32584480 0.55549660
0.12909423 0.51274468 0.70277906
0.34369557 0.55458776 0.82918464
0.34458526 0.80246416 0.40870577
0.53965189 0.68905156 0.29203733
0.59167850 0.67858451 0.53000855
0.32708519 0.78506751 0.50556416
position of ions in cartesian coordinates (Angst):
4.69015670 2.26747890 4.84402310
5.59196000 4.60562570 3.84963320
3.31146380 3.64006340 6.71609790
3.38986410 6.19361310 5.65800050
3.31864390 2.28070390 5.73151910
6.03727410 3.09752600 4.39599280
2.84311300 5.19666470 6.89719080
5.06185810 6.16199260 4.25730890
3.31893830 1.12292980 6.65034380
2.15324200 2.31300120 4.80528600
6.66376060 2.36213070 3.26742280
6.96268050 3.25844800 5.55496600
1.29094230 5.12744680 7.02779060
3.43695570 5.54587760 8.29184640
3.44585260 8.02464160 4.08705770
5.39651890 6.89051560 2.92037330
5.91678500 6.78584510 5.30008550
3.27085190 7.85067510 5.05564160
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
Maximum index for augmentation-charges 4065 (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) : 0.3611186E+03 (-0.1417694E+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 = 938.29370931
-Hartree energ DENC = -2752.04046686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.02754635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01316823
eigenvalues EBANDS = -256.87385020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.11858835 eV
energy without entropy = 361.13175659 energy(sigma->0) = 361.12297776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3569028E+03 (-0.3438970E+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 = 938.29370931
-Hartree energ DENC = -2752.04046686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.02754635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00687360
eigenvalues EBANDS = -613.79667751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.21580288 eV
energy without entropy = 4.20892929 energy(sigma->0) = 4.21351169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9713571E+02 (-0.9659456E+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 = 938.29370931
-Hartree energ DENC = -2752.04046686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.02754635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01317843
eigenvalues EBANDS = -710.93868844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.91990322 eV
energy without entropy = -92.93308165 energy(sigma->0) = -92.92429603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4646099E+01 (-0.4627344E+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 = 938.29370931
-Hartree energ DENC = -2752.04046686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.02754635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01390941
eigenvalues EBANDS = -715.58551826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.56600206 eV
energy without entropy = -97.57991147 energy(sigma->0) = -97.57063853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1001803E+00 (-0.1001257E+00)
number of electron 50.0000016 magnetization
augmentation part 2.6551194 magnetization
Broyden mixing:
rms(total) = 0.21430E+01 rms(broyden)= 0.21421E+01
rms(prec ) = 0.26755E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2752.04046686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.02754635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01379197
eigenvalues EBANDS = -715.68558114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.66618238 eV
energy without entropy = -97.67997435 energy(sigma->0) = -97.67077971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8511454E+01 (-0.3249530E+01)
number of electron 50.0000011 magnetization
augmentation part 2.0234193 magnetization
Broyden mixing:
rms(total) = 0.11192E+01 rms(broyden)= 0.11187E+01
rms(prec ) = 0.12479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0763
1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2852.86969187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.60875301
PAW double counting = 2959.05914432 -2897.30085519
entropy T*S EENTRO = 0.01623305
eigenvalues EBANDS = -611.59717243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15472861 eV
energy without entropy = -89.17096166 energy(sigma->0) = -89.16013963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7102479E+00 (-0.1675374E+00)
number of electron 50.0000011 magnetization
augmentation part 1.9652239 magnetization
Broyden mixing:
rms(total) = 0.48840E+00 rms(broyden)= 0.48835E+00
rms(prec ) = 0.59706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
1.0696 1.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2869.98471781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08310078
PAW double counting = 4254.52875398 -4192.73502818
entropy T*S EENTRO = 0.01376300
eigenvalues EBANDS = -595.27921304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.44448076 eV
energy without entropy = -88.45824376 energy(sigma->0) = -88.44906843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3713585E+00 (-0.7001347E-01)
number of electron 50.0000012 magnetization
augmentation part 1.9884383 magnetization
Broyden mixing:
rms(total) = 0.17491E+00 rms(broyden)= 0.17489E+00
rms(prec ) = 0.23931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4183
2.1126 1.0711 1.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2885.12458334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.29483999
PAW double counting = 4913.16641691 -4851.34071116
entropy T*S EENTRO = 0.01183272
eigenvalues EBANDS = -581.00977789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07312225 eV
energy without entropy = -88.08495497 energy(sigma->0) = -88.07706649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9104033E-01 (-0.1585728E-01)
number of electron 50.0000011 magnetization
augmentation part 1.9780883 magnetization
Broyden mixing:
rms(total) = 0.56603E-01 rms(broyden)= 0.56572E-01
rms(prec ) = 0.97117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
2.2689 1.2365 0.9689 0.9689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2901.20312333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27533227
PAW double counting = 5151.65563235 -5089.88583536
entropy T*S EENTRO = 0.01177877
eigenvalues EBANDS = -565.76472712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.98208193 eV
energy without entropy = -87.99386069 energy(sigma->0) = -87.98600818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1033761E-01 (-0.2007698E-02)
number of electron 50.0000011 magnetization
augmentation part 1.9775141 magnetization
Broyden mixing:
rms(total) = 0.31194E-01 rms(broyden)= 0.31188E-01
rms(prec ) = 0.64849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
2.2795 1.8051 1.0306 1.0306 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2905.91494530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.47437380
PAW double counting = 5166.52440222 -5104.75466929
entropy T*S EENTRO = 0.01175767
eigenvalues EBANDS = -561.24152393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.97174431 eV
energy without entropy = -87.98350199 energy(sigma->0) = -87.97566354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.8398052E-03 (-0.1590272E-02)
number of electron 50.0000012 magnetization
augmentation part 1.9801413 magnetization
Broyden mixing:
rms(total) = 0.18865E-01 rms(broyden)= 0.18855E-01
rms(prec ) = 0.42675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
2.4411 2.0683 1.0245 1.0245 0.9755 0.9755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2909.89962913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.58222702
PAW double counting = 5144.44621795 -5082.66404659
entropy T*S EENTRO = 0.01175336
eigenvalues EBANDS = -557.37628761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.97090451 eV
energy without entropy = -87.98265786 energy(sigma->0) = -87.97482229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2304330E-02 (-0.4683711E-03)
number of electron 50.0000012 magnetization
augmentation part 1.9773700 magnetization
Broyden mixing:
rms(total) = 0.10960E-01 rms(broyden)= 0.10954E-01
rms(prec ) = 0.27143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
2.5788 2.5788 0.9515 1.1304 1.1304 0.9932 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2912.68917067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.65393145
PAW double counting = 5135.79547023 -5074.00572625
entropy T*S EENTRO = 0.01176126
eigenvalues EBANDS = -554.66833537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.97320884 eV
energy without entropy = -87.98497010 energy(sigma->0) = -87.97712926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3804661E-02 (-0.2296067E-03)
number of electron 50.0000012 magnetization
augmentation part 1.9800224 magnetization
Broyden mixing:
rms(total) = 0.90723E-02 rms(broyden)= 0.90695E-02
rms(prec ) = 0.17529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
3.0637 2.7109 1.8761 0.9185 1.0613 1.0613 0.9692 0.9692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2914.35664095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.66182239
PAW double counting = 5117.40220441 -5055.59656233
entropy T*S EENTRO = 0.01174800
eigenvalues EBANDS = -553.02844553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.97701350 eV
energy without entropy = -87.98876150 energy(sigma->0) = -87.98092950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3552895E-02 (-0.9408460E-04)
number of electron 50.0000012 magnetization
augmentation part 1.9784076 magnetization
Broyden mixing:
rms(total) = 0.44715E-02 rms(broyden)= 0.44697E-02
rms(prec ) = 0.90574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6883
4.3224 2.5751 2.0493 1.1858 0.9265 1.0158 1.0158 1.0520 1.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2915.96894792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.69586749
PAW double counting = 5122.47828676 -5060.67206542
entropy T*S EENTRO = 0.01175251
eigenvalues EBANDS = -551.45432032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.98056639 eV
energy without entropy = -87.99231890 energy(sigma->0) = -87.98448390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2623216E-02 (-0.6748237E-04)
number of electron 50.0000012 magnetization
augmentation part 1.9776209 magnetization
Broyden mixing:
rms(total) = 0.38882E-02 rms(broyden)= 0.38857E-02
rms(prec ) = 0.62442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7043
5.0076 2.6317 2.2239 1.2540 0.9897 0.9897 0.9626 0.9626 1.0104 1.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2916.50771190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.69836924
PAW double counting = 5122.60229729 -5060.79769656
entropy T*S EENTRO = 0.01175763
eigenvalues EBANDS = -550.91906582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.98318961 eV
energy without entropy = -87.99494725 energy(sigma->0) = -87.98710882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1226900E-02 (-0.2230557E-04)
number of electron 50.0000012 magnetization
augmentation part 1.9783578 magnetization
Broyden mixing:
rms(total) = 0.31480E-02 rms(broyden)= 0.31469E-02
rms(prec ) = 0.46697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7280
5.4597 2.5012 2.5012 1.1228 1.1228 1.2999 0.9576 0.9576 1.1075 1.1075
0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2916.60075943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.69457132
PAW double counting = 5122.59285081 -5060.78729474
entropy T*S EENTRO = 0.01175461
eigenvalues EBANDS = -550.82439958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.98441651 eV
energy without entropy = -87.99617112 energy(sigma->0) = -87.98833471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.1018695E-02 (-0.3279572E-04)
number of electron 50.0000012 magnetization
augmentation part 1.9785652 magnetization
Broyden mixing:
rms(total) = 0.24961E-02 rms(broyden)= 0.24940E-02
rms(prec ) = 0.35244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8137
6.3662 2.6717 2.5570 1.9676 1.2193 0.9470 1.0825 1.0825 0.9488 0.9488
0.9863 0.9863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2916.65538510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.69365854
PAW double counting = 5123.37867536 -5061.57309917
entropy T*S EENTRO = 0.01175478
eigenvalues EBANDS = -550.76990012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.98543521 eV
energy without entropy = -87.99718999 energy(sigma->0) = -87.98935347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.4707167E-03 (-0.1084510E-04)
number of electron 50.0000012 magnetization
augmentation part 1.9786983 magnetization
Broyden mixing:
rms(total) = 0.15862E-02 rms(broyden)= 0.15853E-02
rms(prec ) = 0.21860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8396
6.8947 3.2651 2.5242 2.0546 1.4109 0.9211 0.9211 1.0424 1.0424 0.9620
0.9620 0.9571 0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2916.56123704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68673400
PAW double counting = 5122.51829396 -5060.71212535
entropy T*S EENTRO = 0.01175729
eigenvalues EBANDS = -550.85818929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.98590592 eV
energy without entropy = -87.99766321 energy(sigma->0) = -87.98982502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2047249E-03 (-0.3735976E-05)
number of electron 50.0000012 magnetization
augmentation part 1.9786298 magnetization
Broyden mixing:
rms(total) = 0.72758E-03 rms(broyden)= 0.72699E-03
rms(prec ) = 0.10328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8190
7.0062 3.3535 2.3697 2.3697 1.4837 0.9967 0.9967 0.9236 1.0359 1.0359
1.0005 1.0005 0.9467 0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2916.59657100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68772263
PAW double counting = 5123.18980417 -5061.38393325
entropy T*S EENTRO = 0.01175834
eigenvalues EBANDS = -550.82375204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.98611065 eV
energy without entropy = -87.99786898 energy(sigma->0) = -87.99003009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.1492901E-03 (-0.2986791E-05)
number of electron 50.0000012 magnetization
augmentation part 1.9784263 magnetization
Broyden mixing:
rms(total) = 0.56195E-03 rms(broyden)= 0.56123E-03
rms(prec ) = 0.76062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9065
7.3948 4.2108 2.5315 2.5315 1.7927 1.4129 0.9642 0.9642 0.9813 0.9813
1.0362 1.0362 0.9291 0.9291 0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2916.60457446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68831625
PAW double counting = 5123.46601966 -5061.66064902
entropy T*S EENTRO = 0.01175936
eigenvalues EBANDS = -550.81599224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.98625994 eV
energy without entropy = -87.99801929 energy(sigma->0) = -87.99017972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.5252620E-04 (-0.4372854E-06)
number of electron 50.0000012 magnetization
augmentation part 1.9784251 magnetization
Broyden mixing:
rms(total) = 0.36282E-03 rms(broyden)= 0.36279E-03
rms(prec ) = 0.47292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9281
7.6795 4.5563 2.6163 2.6163 1.9845 1.5674 0.9761 0.9761 1.0178 1.0178
1.0035 1.0035 0.9996 0.9996 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2916.59903467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68821905
PAW double counting = 5123.49249541 -5061.68703718
entropy T*S EENTRO = 0.01175907
eigenvalues EBANDS = -550.82157465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.98631246 eV
energy without entropy = -87.99807154 energy(sigma->0) = -87.99023216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2098657E-04 (-0.6482679E-06)
number of electron 50.0000012 magnetization
augmentation part 1.9784862 magnetization
Broyden mixing:
rms(total) = 0.16304E-03 rms(broyden)= 0.16263E-03
rms(prec ) = 0.21237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
7.7892 4.6929 2.7403 2.6163 2.0073 1.6035 0.9858 0.9858 1.0538 1.0538
0.9734 0.9734 1.0398 1.0398 0.8997 0.8761 0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2916.59095292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68792341
PAW double counting = 5123.18118528 -5061.37562975
entropy T*S EENTRO = 0.01175892
eigenvalues EBANDS = -550.82947890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.98633345 eV
energy without entropy = -87.99809237 energy(sigma->0) = -87.99025309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.4773145E-05 (-0.1042282E-06)
number of electron 50.0000012 magnetization
augmentation part 1.9784862 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.29370931
-Hartree energ DENC = -2916.59715375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68825954
PAW double counting = 5123.10919645 -5061.30372536
entropy T*S EENTRO = 0.01175905
eigenvalues EBANDS = -550.82353466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.98633822 eV
energy without entropy = -87.99809728 energy(sigma->0) = -87.99025791
--------------------------------------------------------------------------------------------------------
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 -79.7712 2 -80.1374 3 -79.3082 4 -78.7951 5 -93.0977
6 -93.3986 7 -92.7410 8 -94.4645 9 -39.6817 10 -39.6990
11 -39.9416 12 -39.8638 13 -39.0706 14 -38.9448 15 -39.3192
16 -40.5239 17 -40.1685 18 -39.9530
E-fermi : -5.1685 XC(G=0): -2.6535 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2311 2.00000
2 -23.7338 2.00000
3 -23.2494 2.00000
4 -21.9243 2.00000
5 -14.1629 2.00000
6 -13.1072 2.00000
7 -12.3593 2.00000
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9 -10.2899 2.00000
10 -9.5824 2.00000
11 -9.3325 2.00000
12 -9.1048 2.00000
13 -8.9633 2.00000
14 -8.5920 2.00000
15 -8.3713 2.00000
16 -8.0308 2.00000
17 -7.8000 2.00000
18 -7.4123 2.00000
19 -7.3193 2.00000
20 -6.8957 2.00000
21 -6.7732 2.00000
22 -6.2557 2.00000
23 -6.1341 2.00000
24 -5.7305 2.00052
25 -5.3342 1.99413
26 -2.1146 -0.00000
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28 0.3320 0.00000
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31 0.8604 0.00000
32 1.2516 0.00000
33 1.3187 0.00000
34 1.4577 0.00000
35 1.5843 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2315 2.00000
2 -23.7344 2.00000
3 -23.2499 2.00000
4 -21.9247 2.00000
5 -14.1631 2.00000
6 -13.1074 2.00000
7 -12.3597 2.00000
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19 -7.3194 2.00000
20 -6.8966 2.00000
21 -6.7754 2.00000
22 -6.2520 2.00000
23 -6.1380 2.00000
24 -5.7316 2.00050
25 -5.3373 2.00107
26 -2.1123 -0.00000
27 -0.0870 -0.00000
28 0.4207 0.00000
29 0.6030 0.00000
30 0.7080 0.00000
31 0.8060 0.00000
32 0.9179 0.00000
33 1.2686 0.00000
34 1.4362 0.00000
35 1.6548 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2316 2.00000
2 -23.7343 2.00000
3 -23.2499 2.00000
4 -21.9248 2.00000
5 -14.1624 2.00000
6 -13.1081 2.00000
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9 -10.2993 2.00000
10 -9.5700 2.00000
11 -9.3312 2.00000
12 -9.1071 2.00000
13 -8.9568 2.00000
14 -8.6213 2.00000
15 -8.3797 2.00000
16 -8.0387 2.00000
17 -7.7907 2.00000
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20 -6.8939 2.00000
21 -6.7778 2.00000
22 -6.2566 2.00000
23 -6.1225 2.00000
24 -5.7621 2.00022
25 -5.3349 1.99563
26 -2.1032 -0.00000
27 -0.1224 -0.00000
28 0.3811 0.00000
29 0.4871 0.00000
30 0.7757 0.00000
31 0.9423 0.00000
32 1.1519 0.00000
33 1.1990 0.00000
34 1.3522 0.00000
35 1.5888 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2316 2.00000
2 -23.7344 2.00000
3 -23.2499 2.00000
4 -21.9247 2.00000
5 -14.1631 2.00000
6 -13.1074 2.00000
7 -12.3596 2.00000
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24 -5.7317 2.00050
25 -5.3364 1.99906
26 -2.1145 -0.00000
27 -0.0874 -0.00000
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31 0.7380 0.00000
32 1.0129 0.00000
33 1.3333 0.00000
34 1.4121 0.00000
35 1.6249 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2315 2.00000
2 -23.7344 2.00000
3 -23.2498 2.00000
4 -21.9247 2.00000
5 -14.1624 2.00000
6 -13.1081 2.00000
7 -12.3613 2.00000
8 -10.7007 2.00000
9 -10.2973 2.00000
10 -9.5716 2.00000
11 -9.3326 2.00000
12 -9.1063 2.00000
13 -8.9568 2.00000
14 -8.6203 2.00000
15 -8.3795 2.00000
16 -8.0390 2.00000
17 -7.7912 2.00000
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19 -7.2931 2.00000
20 -6.8940 2.00000
21 -6.7792 2.00000
22 -6.2521 2.00000
23 -6.1260 2.00000
24 -5.7620 2.00022
25 -5.3372 2.00084
26 -2.1008 -0.00000
27 -0.0637 -0.00000
28 0.4320 0.00000
29 0.6458 0.00000
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31 0.8609 0.00000
32 0.9104 0.00000
33 1.1405 0.00000
34 1.3201 0.00000
35 1.5229 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2315 2.00000
2 -23.7343 2.00000
3 -23.2499 2.00000
4 -21.9248 2.00000
5 -14.1623 2.00000
6 -13.1080 2.00000
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19 -7.2933 2.00000
20 -6.8919 2.00000
21 -6.7777 2.00000
22 -6.2563 2.00000
23 -6.1226 2.00000
24 -5.7619 2.00022
25 -5.3363 1.99882
26 -2.1033 -0.00000
27 -0.0853 -0.00000
28 0.3977 0.00000
29 0.6351 0.00000
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31 0.9262 0.00000
32 1.0200 0.00000
33 1.1531 0.00000
34 1.3232 0.00000
35 1.3756 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2315 2.00000
2 -23.7343 2.00000
3 -23.2499 2.00000
4 -21.9247 2.00000
5 -14.1631 2.00000
6 -13.1074 2.00000
7 -12.3598 2.00000
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11 -9.3344 2.00000
12 -9.1042 2.00000
13 -8.9642 2.00000
14 -8.5919 2.00000
15 -8.3703 2.00000
16 -8.0333 2.00000
17 -7.8012 2.00000
18 -7.4144 2.00000
19 -7.3192 2.00000
20 -6.8947 2.00000
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22 -6.2517 2.00000
23 -6.1377 2.00000
24 -5.7317 2.00050
25 -5.3390 2.00460
26 -2.1128 -0.00000
27 -0.0643 -0.00000
28 0.4931 0.00000
29 0.6357 0.00000
30 0.7095 0.00000
31 0.8288 0.00000
32 1.0904 0.00000
33 1.2450 0.00000
34 1.2911 0.00000
35 1.3759 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2311 2.00000
2 -23.7340 2.00000
3 -23.2495 2.00000
4 -21.9244 2.00000
5 -14.1622 2.00000
6 -13.1078 2.00000
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8 -10.7003 2.00000
9 -10.2969 2.00000
10 -9.5712 2.00000
11 -9.3322 2.00000
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14 -8.6202 2.00000
15 -8.3780 2.00000
16 -8.0404 2.00000
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20 -6.8916 2.00000
21 -6.7786 2.00000
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24 -5.7613 2.00023
25 -5.3382 2.00291
26 -2.1014 -0.00000
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31 0.9217 0.00000
32 1.1177 0.00000
33 1.1781 0.00000
34 1.2704 0.00000
35 1.5275 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
13.693 -16.779 -0.040 -0.022 0.002 0.050 0.027 -0.002
-16.779 20.590 0.050 0.028 -0.002 -0.064 -0.035 0.003
-0.040 0.050 -10.262 0.012 -0.038 12.678 -0.016 0.050
-0.022 0.028 0.012 -10.268 0.063 -0.016 12.686 -0.084
0.002 -0.002 -0.038 0.063 -10.365 0.050 -0.084 12.816
0.050 -0.064 12.678 -0.016 0.050 -15.584 0.022 -0.068
0.027 -0.035 -0.016 12.686 -0.084 0.022 -15.594 0.113
-0.002 0.003 0.050 -0.084 12.816 -0.068 0.113 -15.769
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.140 0.076 -0.011 0.057 0.030 -0.004
0.578 0.141 0.129 0.069 -0.005 0.026 0.014 -0.001
0.140 0.129 2.265 -0.024 0.072 0.277 -0.017 0.051
0.076 0.069 -0.024 2.300 -0.126 -0.017 0.289 -0.086
-0.011 -0.005 0.072 -0.126 2.471 0.051 -0.086 0.417
0.057 0.026 0.277 -0.017 0.051 0.038 -0.005 0.015
0.030 0.014 -0.017 0.289 -0.086 -0.005 0.042 -0.024
-0.004 -0.001 0.051 -0.086 0.417 0.015 -0.024 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -33.32631 1169.52866 -197.91075 -93.45898 -65.78748 -669.38290
Hartree 713.78075 1603.42353 599.39438 -59.45799 -44.34613 -454.66942
E(xc) -202.07040 -201.31527 -202.17361 -0.20479 -0.16192 -0.64247
Local -1259.30095 -3329.24855 -990.05964 147.67692 109.68223 1105.52721
n-local 13.72393 15.78948 18.79292 0.74590 0.42135 0.11560
augment 7.33233 6.35743 7.03737 0.26901 -0.19496 0.87130
Kinetic 742.50994 722.26878 743.73139 4.36415 -0.24252 23.66765
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8176539 -5.6628930 -13.6548855 -0.0657674 -0.6294353 5.4869643
in kB -15.7296225 -9.0729589 -21.8775481 -0.1053710 -1.0084669 8.7910898
external PRESSURE = -15.5600432 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
-----------------------------------------------------------------------------------------------
-.309E+02 0.180E+03 0.634E+02 0.317E+02 -.197E+03 -.724E+02 -.352E+00 0.162E+02 0.870E+01 -.351E-03 -.582E-04 0.578E-03
-.918E+02 -.472E+02 0.153E+03 0.941E+02 0.481E+02 -.172E+03 -.316E+01 0.377E+00 0.195E+02 -.157E-04 0.130E-03 -.174E-03
0.450E+02 0.596E+02 -.165E+03 -.359E+02 -.656E+02 0.180E+03 -.886E+01 0.474E+01 -.160E+02 -.344E-03 -.105E-03 0.325E-05
0.632E+02 -.142E+03 0.119E+02 -.646E+02 0.161E+03 -.241E+02 0.269E+01 -.204E+02 0.112E+02 -.235E-03 0.461E-03 0.438E-03
0.119E+03 0.133E+03 -.146E+02 -.121E+03 -.136E+03 0.149E+02 0.219E+01 0.310E+01 0.512E+00 -.451E-03 -.294E-03 0.330E-03
-.167E+03 0.689E+02 0.302E+02 0.170E+03 -.707E+02 -.293E+02 -.349E+01 0.182E+01 -.692E+00 0.216E-03 0.496E-03 -.440E-05
0.102E+03 -.762E+02 -.131E+03 -.103E+03 0.751E+02 0.133E+03 0.335E+00 0.148E+01 -.152E+01 -.846E-04 0.407E-03 -.542E-04
-.128E+02 -.129E+03 0.493E+02 0.260E+02 0.132E+03 -.497E+02 -.132E+02 -.380E+01 0.166E+01 -.107E-04 -.200E-03 0.180E-03
0.971E+01 0.409E+02 -.299E+02 -.973E+01 -.436E+02 0.319E+02 -.928E-02 0.252E+01 -.206E+01 -.803E-04 -.649E-04 0.319E-04
0.451E+02 0.143E+02 0.266E+02 -.476E+02 -.143E+02 -.286E+02 0.248E+01 -.770E-01 0.197E+01 -.369E-04 -.441E-04 0.853E-04
-.313E+02 0.264E+02 0.360E+02 0.327E+02 -.280E+02 -.384E+02 -.135E+01 0.162E+01 0.245E+01 0.461E-04 -.209E-04 -.232E-04
-.437E+02 0.451E+01 -.297E+02 0.457E+02 -.418E+01 0.321E+02 -.196E+01 -.332E+00 -.246E+01 0.663E-04 0.363E-04 0.913E-04
0.480E+02 -.613E+01 -.153E+02 -.498E+02 0.634E+01 0.152E+02 0.272E+01 0.196E+00 -.279E+00 -.530E-04 0.162E-04 0.569E-04
-.630E+01 -.165E+02 -.472E+02 0.703E+01 0.172E+02 0.488E+02 -.106E+01 -.544E+00 -.250E+01 -.296E-04 0.577E-04 -.349E-05
0.903E+01 -.235E+02 0.298E+02 -.931E+01 0.240E+02 -.292E+02 -.256E+00 -.521E+00 0.248E+01 -.350E-05 0.374E-04 0.733E-04
-.125E+02 -.276E+02 0.376E+02 0.122E+02 0.285E+02 -.392E+02 -.788E+00 -.128E+01 0.238E+01 0.114E-07 0.272E-04 -.138E-04
-.355E+02 -.297E+02 -.212E+02 0.373E+02 0.310E+02 0.235E+02 -.181E+01 -.137E+01 -.229E+01 -.266E-05 0.228E-04 0.676E-04
0.158E+02 -.350E+02 -.480E+01 -.157E+02 0.350E+02 0.373E+01 0.588E+00 0.461E+00 -.259E+01 -.694E-05 -.445E-05 0.112E-03
-----------------------------------------------------------------------------------------------
0.254E+02 -.415E+01 -.206E+02 -.462E-13 -.995E-13 0.888E-15 -.253E+02 0.415E+01 0.205E+02 -.138E-02 0.899E-03 0.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69016 2.26748 4.84402 0.468028 -0.036015 -0.260202
5.59196 4.60563 3.84963 -0.825177 1.278197 0.520206
3.31146 3.64006 6.71610 0.176912 -1.295176 -0.805398
3.38986 6.19361 5.65800 1.324957 -1.092709 -0.966433
3.31864 2.28070 5.73152 -0.147161 1.024046 0.833838
6.03727 3.09753 4.39599 -0.414369 0.026058 0.144570
2.84311 5.19666 6.89719 -0.063565 0.442839 0.369440
5.06186 6.16199 4.25731 -0.029512 -0.661919 1.252027
3.31894 1.12293 6.65034 -0.025927 -0.171536 -0.037255
2.15324 2.31300 4.80529 -0.004095 -0.048546 0.010449
6.66376 2.36213 3.26742 -0.012856 0.102760 0.005101
6.96268 3.25845 5.55497 -0.033264 0.000371 -0.046848
1.29094 5.12745 7.02779 0.883217 0.409523 -0.301146
3.43696 5.54588 8.29185 -0.331904 0.131123 -0.899321
3.44585 8.02464 4.08706 -0.538431 -0.050925 3.105152
5.39652 6.89052 2.92037 -1.121888 -0.405767 0.752887
5.91679 6.78585 5.30009 -0.016023 -0.089805 -0.010519
3.27085 7.85068 5.05564 0.711058 0.437482 -3.666550
-----------------------------------------------------------------------------------
total drift: 0.022880 -0.004506 -0.014594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.9863382231 eV
energy without entropy= -87.9980972758 energy(sigma->0) = -87.99025791
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.219
2 1.240 2.934 0.005 4.178
3 1.238 2.962 0.005 4.205
4 1.263 2.817 0.004 4.084
5 0.672 0.948 0.296 1.915
6 0.673 0.945 0.294 1.911
7 0.667 0.914 0.285 1.866
8 0.681 0.793 0.174 1.649
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.144 0.001 0.000 0.145
14 0.145 0.001 0.000 0.146
15 0.132 0.000 0.000 0.132
16 0.139 0.001 0.000 0.139
17 0.150 0.001 0.000 0.151
18 0.114 0.001 0.000 0.115
--------------------------------------------------
tot 9.10 15.30 1.07 25.46
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 163.775
User time (sec): 162.911
System time (sec): 0.864
Elapsed time (sec): 163.939
Maximum memory used (kb): 897364.
Average memory used (kb): N/A
Minor page faults: 157777
Major page faults: 0
Voluntary context switches: 2709