iterations/neb0_image03_iter131_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 02:35:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.244 0.488- 5 1.64 6 1.64
2 0.526 0.485 0.383- 6 1.63 8 1.65
3 0.318 0.358 0.686- 7 1.64 5 1.64
4 0.324 0.607 0.593- 18 0.97 7 1.67
5 0.328 0.235 0.577- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.586 0.341 0.433- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.269 0.510 0.717- 14 1.49 13 1.49 3 1.64 4 1.67
8 0.542 0.649 0.377- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.332 0.108 0.654- 5 1.48
10 0.210 0.240 0.487- 5 1.49
11 0.648 0.270 0.318- 6 1.49
12 0.683 0.365 0.544- 6 1.49
13 0.120 0.516 0.724- 7 1.49
14 0.329 0.551 0.847- 7 1.49
15 0.411 0.713 0.347- 8 1.48
16 0.637 0.680 0.266- 8 1.49
17 0.598 0.704 0.504- 8 1.50
18 0.284 0.696 0.586- 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)
0.465098870 0.244364030 0.487756210
0.526265570 0.484846680 0.383422830
0.318406440 0.357822230 0.685776340
0.323666100 0.607258580 0.593140090
0.327888700 0.234914670 0.577077670
0.585876500 0.341201290 0.432982070
0.268631310 0.510439180 0.717496020
0.542100460 0.649229740 0.376815930
0.331961850 0.107707670 0.653539930
0.209619130 0.239724100 0.486960730
0.648093410 0.270318500 0.317690920
0.682732360 0.365372930 0.544057460
0.119552320 0.516059300 0.723586130
0.329438190 0.550936520 0.847365460
0.411254220 0.712609200 0.347048520
0.637433900 0.680239210 0.266067600
0.598026070 0.703902200 0.504353580
0.284040760 0.695571970 0.585920390
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)
0.46509887 0.24436403 0.48775621
0.52626557 0.48484668 0.38342283
0.31840644 0.35782223 0.68577634
0.32366610 0.60725858 0.59314009
0.32788870 0.23491467 0.57707767
0.58587650 0.34120129 0.43298207
0.26863131 0.51043918 0.71749602
0.54210046 0.64922974 0.37681593
0.33196185 0.10770767 0.65353993
0.20961913 0.23972410 0.48696073
0.64809341 0.27031850 0.31769092
0.68273236 0.36537293 0.54405746
0.11955232 0.51605930 0.72358613
0.32943819 0.55093652 0.84736546
0.41125422 0.71260920 0.34704852
0.63743390 0.68023921 0.26606760
0.59802607 0.70390220 0.50435358
0.28404076 0.69557197 0.58592039
position of ions in cartesian coordinates (Angst):
4.65098870 2.44364030 4.87756210
5.26265570 4.84846680 3.83422830
3.18406440 3.57822230 6.85776340
3.23666100 6.07258580 5.93140090
3.27888700 2.34914670 5.77077670
5.85876500 3.41201290 4.32982070
2.68631310 5.10439180 7.17496020
5.42100460 6.49229740 3.76815930
3.31961850 1.07707670 6.53539930
2.09619130 2.39724100 4.86960730
6.48093410 2.70318500 3.17690920
6.82732360 3.65372930 5.44057460
1.19552320 5.16059300 7.23586130
3.29438190 5.50936520 8.47365460
4.11254220 7.12609200 3.47048520
6.37433900 6.80239210 2.66067600
5.98026070 7.03902200 5.04353580
2.84040760 6.95571970 5.85920390
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1338
Maximum index for augmentation-charges 4060 (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 : 632
total energy-change (2. order) : 0.3660365E+03 (-0.1431752E+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 = 941.55233783
-Hartree energ DENC = -2736.10095352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89466859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00538191
eigenvalues EBANDS = -272.03975661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.03649619 eV
energy without entropy = 366.03111428 energy(sigma->0) = 366.03470222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3639818E+03 (-0.3528323E+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 = 941.55233783
-Hartree energ DENC = -2736.10095352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89466859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144952
eigenvalues EBANDS = -636.01765614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.05466428 eV
energy without entropy = 2.05321475 energy(sigma->0) = 2.05418110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9791670E+02 (-0.9760358E+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 = 941.55233783
-Hartree energ DENC = -2736.10095352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89466859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02679734
eigenvalues EBANDS = -733.95970247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.86203424 eV
energy without entropy = -95.88883158 energy(sigma->0) = -95.87096668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4323665E+01 (-0.4314011E+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 = 941.55233783
-Hartree energ DENC = -2736.10095352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89466859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02973040
eigenvalues EBANDS = -738.28630101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18569972 eV
energy without entropy = -100.21543011 energy(sigma->0) = -100.19560985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8622187E-01 (-0.8618551E-01)
number of electron 49.9999854 magnetization
augmentation part 2.6703175 magnetization
Broyden mixing:
rms(total) = 0.22199E+01 rms(broyden)= 0.22188E+01
rms(prec ) = 0.27310E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2736.10095352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89466859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02950798
eigenvalues EBANDS = -738.37230046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27192159 eV
energy without entropy = -100.30142957 energy(sigma->0) = -100.28175758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8579445E+01 (-0.3070767E+01)
number of electron 49.9999877 magnetization
augmentation part 2.1087993 magnetization
Broyden mixing:
rms(total) = 0.11614E+01 rms(broyden)= 0.11610E+01
rms(prec ) = 0.12984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1725
1.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2839.26480273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60270207
PAW double counting = 3101.45137249 -3039.85975962
entropy T*S EENTRO = 0.02578330
eigenvalues EBANDS = -631.83526150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69247697 eV
energy without entropy = -91.71826027 energy(sigma->0) = -91.70107140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8412348E+00 (-0.1821030E+00)
number of electron 49.9999879 magnetization
augmentation part 2.0231194 magnetization
Broyden mixing:
rms(total) = 0.48267E+00 rms(broyden)= 0.48260E+00
rms(prec ) = 0.59279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
1.1377 1.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2866.03573536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70164175
PAW double counting = 4713.18146830 -4651.70176073
entropy T*S EENTRO = 0.02586037
eigenvalues EBANDS = -606.21020550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85124214 eV
energy without entropy = -90.87710251 energy(sigma->0) = -90.85986226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4024005E+00 (-0.5675063E-01)
number of electron 49.9999878 magnetization
augmentation part 2.0466092 magnetization
Broyden mixing:
rms(total) = 0.16966E+00 rms(broyden)= 0.16964E+00
rms(prec ) = 0.23679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4475
2.1655 1.0884 1.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2881.60774605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95475502
PAW double counting = 5426.08158511 -5364.60750857
entropy T*S EENTRO = 0.02613834
eigenvalues EBANDS = -591.48355454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44884166 eV
energy without entropy = -90.47498000 energy(sigma->0) = -90.45755444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9490753E-01 (-0.1298967E-01)
number of electron 49.9999877 magnetization
augmentation part 2.0507849 magnetization
Broyden mixing:
rms(total) = 0.48249E-01 rms(broyden)= 0.48218E-01
rms(prec ) = 0.97303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
2.2835 1.1437 1.1437 0.9385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2897.11083020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93038745
PAW double counting = 5728.91306108 -5667.49422582
entropy T*S EENTRO = 0.02501231
eigenvalues EBANDS = -576.80482797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35393412 eV
energy without entropy = -90.37894644 energy(sigma->0) = -90.36227156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9684492E-02 (-0.3904722E-02)
number of electron 49.9999878 magnetization
augmentation part 2.0427425 magnetization
Broyden mixing:
rms(total) = 0.34917E-01 rms(broyden)= 0.34901E-01
rms(prec ) = 0.68717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
2.2143 1.6147 0.8786 1.0504 1.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2903.62078377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22143927
PAW double counting = 5764.45690232 -5703.05254592
entropy T*S EENTRO = 0.02561066
eigenvalues EBANDS = -570.56236121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34424963 eV
energy without entropy = -90.36986029 energy(sigma->0) = -90.35278652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1937543E-02 (-0.7864866E-03)
number of electron 49.9999878 magnetization
augmentation part 2.0424729 magnetization
Broyden mixing:
rms(total) = 0.18152E-01 rms(broyden)= 0.18129E-01
rms(prec ) = 0.45559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
2.4546 2.4546 1.0727 1.0727 0.8554 0.8554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2906.87651598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28045069
PAW double counting = 5732.52251554 -5671.09271544
entropy T*S EENTRO = 0.02624459
eigenvalues EBANDS = -567.39365560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34618717 eV
energy without entropy = -90.37243177 energy(sigma->0) = -90.35493537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1980192E-02 (-0.3944987E-03)
number of electron 49.9999878 magnetization
augmentation part 2.0428137 magnetization
Broyden mixing:
rms(total) = 0.11795E-01 rms(broyden)= 0.11791E-01
rms(prec ) = 0.26798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
2.7867 2.5968 1.1591 1.1591 1.0320 0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2910.64442954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38161739
PAW double counting = 5718.19531594 -5656.74892337
entropy T*S EENTRO = 0.02614915
eigenvalues EBANDS = -563.74538595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34816737 eV
energy without entropy = -90.37431651 energy(sigma->0) = -90.35688375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4338868E-02 (-0.3130444E-03)
number of electron 49.9999878 magnetization
augmentation part 2.0437134 magnetization
Broyden mixing:
rms(total) = 0.85734E-02 rms(broyden)= 0.85676E-02
rms(prec ) = 0.16304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6815
3.5969 2.5455 2.3893 1.1213 1.1213 0.9324 0.8725 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2912.52562688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39755038
PAW double counting = 5703.76267367 -5642.30463445
entropy T*S EENTRO = 0.02610451
eigenvalues EBANDS = -561.89606249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35250623 eV
energy without entropy = -90.37861075 energy(sigma->0) = -90.36120774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.5111395E-02 (-0.1356796E-03)
number of electron 49.9999878 magnetization
augmentation part 2.0417220 magnetization
Broyden mixing:
rms(total) = 0.55709E-02 rms(broyden)= 0.55681E-02
rms(prec ) = 0.89189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6971
4.4404 2.5808 2.3193 0.8996 0.8996 1.0981 1.0981 1.0062 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2914.13184293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43312087
PAW double counting = 5709.08404955 -5647.62841980
entropy T*S EENTRO = 0.02606823
eigenvalues EBANDS = -560.32808258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35761763 eV
energy without entropy = -90.38368586 energy(sigma->0) = -90.36630704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1453557E-02 (-0.2326955E-04)
number of electron 49.9999878 magnetization
augmentation part 2.0424221 magnetization
Broyden mixing:
rms(total) = 0.25602E-02 rms(broyden)= 0.25591E-02
rms(prec ) = 0.52112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7377
5.1240 2.5135 2.4676 1.2283 1.2283 0.9398 1.0454 1.0454 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2914.17188463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42121615
PAW double counting = 5703.31057952 -5641.85265341
entropy T*S EENTRO = 0.02610261
eigenvalues EBANDS = -560.27992046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35907119 eV
energy without entropy = -90.38517379 energy(sigma->0) = -90.36777205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1839803E-02 (-0.1928682E-04)
number of electron 49.9999878 magnetization
augmentation part 2.0426265 magnetization
Broyden mixing:
rms(total) = 0.15737E-02 rms(broyden)= 0.15727E-02
rms(prec ) = 0.31449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7939
5.7841 2.7527 2.2385 1.8948 1.1291 1.1291 0.9174 0.9104 0.9104 1.0331
1.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2914.26485297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41656099
PAW double counting = 5703.12797859 -5641.67041586
entropy T*S EENTRO = 0.02610701
eigenvalues EBANDS = -560.18377778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36091099 eV
energy without entropy = -90.38701800 energy(sigma->0) = -90.36961333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1018829E-02 (-0.7246025E-05)
number of electron 49.9999878 magnetization
augmentation part 2.0427164 magnetization
Broyden mixing:
rms(total) = 0.12603E-02 rms(broyden)= 0.12600E-02
rms(prec ) = 0.20288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9761
6.8414 3.5064 2.5556 2.3050 0.8999 0.8999 1.2502 1.2502 1.0862 1.0862
1.1148 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2914.23513301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40955096
PAW double counting = 5702.40178830 -5640.94386101
entropy T*S EENTRO = 0.02612175
eigenvalues EBANDS = -560.20788584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36192982 eV
energy without entropy = -90.38805157 energy(sigma->0) = -90.37063707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5338385E-03 (-0.8748763E-05)
number of electron 49.9999878 magnetization
augmentation part 2.0426870 magnetization
Broyden mixing:
rms(total) = 0.80683E-03 rms(broyden)= 0.80612E-03
rms(prec ) = 0.11111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8928
6.9596 3.5962 2.4881 2.2715 1.5188 1.0901 1.0901 1.0768 1.0768 0.9001
0.9001 0.9147 0.7233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2914.26336815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40985969
PAW double counting = 5704.56465607 -5643.10683950
entropy T*S EENTRO = 0.02611068
eigenvalues EBANDS = -560.18037147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36246366 eV
energy without entropy = -90.38857434 energy(sigma->0) = -90.37116722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5185943E-04 (-0.8948020E-06)
number of electron 49.9999878 magnetization
augmentation part 2.0426318 magnetization
Broyden mixing:
rms(total) = 0.51946E-03 rms(broyden)= 0.51923E-03
rms(prec ) = 0.75680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9197
7.2820 3.8956 2.5293 2.3429 1.3287 1.3287 1.2666 0.9038 0.9038 0.9048
1.0140 1.0140 1.0805 1.0805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2914.25946088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41018697
PAW double counting = 5704.72997453 -5643.27238104
entropy T*S EENTRO = 0.02610744
eigenvalues EBANDS = -560.18443156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36251552 eV
energy without entropy = -90.38862296 energy(sigma->0) = -90.37121800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.7557160E-04 (-0.2127757E-05)
number of electron 49.9999878 magnetization
augmentation part 2.0425847 magnetization
Broyden mixing:
rms(total) = 0.64016E-03 rms(broyden)= 0.63959E-03
rms(prec ) = 0.85359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
7.5699 4.3521 2.5924 2.2480 2.2480 1.4340 1.0502 1.0502 1.0239 1.0239
0.9064 0.9015 0.9015 1.0441 1.0441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2914.25170335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40999284
PAW double counting = 5704.45625380 -5642.99857714
entropy T*S EENTRO = 0.02610885
eigenvalues EBANDS = -560.19215512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36259109 eV
energy without entropy = -90.38869994 energy(sigma->0) = -90.37129404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.5242999E-04 (-0.7858569E-06)
number of electron 49.9999878 magnetization
augmentation part 2.0426064 magnetization
Broyden mixing:
rms(total) = 0.28014E-03 rms(broyden)= 0.27999E-03
rms(prec ) = 0.36842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9575
7.7606 4.6230 2.6789 2.6789 2.1791 1.0931 1.0931 0.9025 0.9025 1.0502
1.0502 1.2517 1.1471 1.1471 0.9173 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2914.24619297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41016076
PAW double counting = 5704.48055813 -5643.02275900
entropy T*S EENTRO = 0.02611087
eigenvalues EBANDS = -560.19801034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36264352 eV
energy without entropy = -90.38875439 energy(sigma->0) = -90.37134714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1426227E-04 (-0.5681484E-06)
number of electron 49.9999878 magnetization
augmentation part 2.0426116 magnetization
Broyden mixing:
rms(total) = 0.18496E-03 rms(broyden)= 0.18464E-03
rms(prec ) = 0.23085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9174
7.7378 4.7907 2.8883 2.5351 1.9485 1.0362 1.0362 1.3281 1.3281 1.2748
1.0840 1.0840 0.8990 0.8990 0.8959 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2914.24614229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41011679
PAW double counting = 5704.31890378 -5642.86111911
entropy T*S EENTRO = 0.02611086
eigenvalues EBANDS = -560.19801683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36265778 eV
energy without entropy = -90.38876864 energy(sigma->0) = -90.37136140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3651462E-05 (-0.1766272E-06)
number of electron 49.9999878 magnetization
augmentation part 2.0426116 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.55233783
-Hartree energ DENC = -2914.24920415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41015567
PAW double counting = 5704.28576400 -5642.82800205
entropy T*S EENTRO = 0.02611090
eigenvalues EBANDS = -560.19497483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36266143 eV
energy without entropy = -90.38877233 energy(sigma->0) = -90.37136506
--------------------------------------------------------------------------------------------------------
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 -79.6602 2 -79.5260 3 -79.6910 4 -79.6307 5 -93.1291
6 -93.0293 7 -93.0081 8 -92.5937 9 -39.7088 10 -39.6848
11 -39.5870 12 -39.5678 13 -39.5218 14 -39.4946 15 -39.6218
16 -39.4285 17 -39.5189 18 -44.0176
E-fermi : -5.7113 XC(G=0): -2.6487 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2351 2.00000
2 -23.9491 2.00000
3 -23.6170 2.00000
4 -23.2988 2.00000
5 -14.0443 2.00000
6 -13.3151 2.00000
7 -12.4595 2.00000
8 -11.4354 2.00000
9 -10.4379 2.00000
10 -9.9740 2.00000
11 -9.4001 2.00000
12 -9.2786 2.00000
13 -8.9018 2.00000
14 -8.7381 2.00000
15 -8.2795 2.00000
16 -8.0938 2.00000
17 -7.8333 2.00000
18 -7.3468 2.00000
19 -7.2353 2.00000
20 -7.0879 2.00000
21 -6.7310 2.00000
22 -6.3102 2.00019
23 -6.2583 2.00076
24 -5.9717 2.06926
25 -5.8509 1.91828
26 -0.0363 0.00000
27 0.2336 0.00000
28 0.4255 0.00000
29 0.6488 0.00000
30 0.8635 0.00000
31 1.2308 0.00000
32 1.3981 0.00000
33 1.4707 0.00000
34 1.6399 0.00000
35 1.6844 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2356 2.00000
2 -23.9497 2.00000
3 -23.6173 2.00000
4 -23.2993 2.00000
5 -14.0446 2.00000
6 -13.3155 2.00000
7 -12.4600 2.00000
8 -11.4359 2.00000
9 -10.4367 2.00000
10 -9.9750 2.00000
11 -9.4023 2.00000
12 -9.2785 2.00000
13 -8.9009 2.00000
14 -8.7386 2.00000
15 -8.2800 2.00000
16 -8.0944 2.00000
17 -7.8340 2.00000
18 -7.3475 2.00000
19 -7.2362 2.00000
20 -7.0901 2.00000
21 -6.7319 2.00000
22 -6.3104 2.00019
23 -6.2594 2.00074
24 -5.9671 2.07007
25 -5.8577 1.94117
26 0.1120 0.00000
27 0.2471 0.00000
28 0.4572 0.00000
29 0.6248 0.00000
30 0.7959 0.00000
31 0.9660 0.00000
32 1.3545 0.00000
33 1.3982 0.00000
34 1.6444 0.00000
35 1.7714 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2357 2.00000
2 -23.9496 2.00000
3 -23.6175 2.00000
4 -23.2993 2.00000
5 -14.0440 2.00000
6 -13.3152 2.00000
7 -12.4618 2.00000
8 -11.4365 2.00000
9 -10.4334 2.00000
10 -9.9747 2.00000
11 -9.4009 2.00000
12 -9.2853 2.00000
13 -8.9013 2.00000
14 -8.7365 2.00000
15 -8.2806 2.00000
16 -8.0956 2.00000
17 -7.8350 2.00000
18 -7.3425 2.00000
19 -7.2349 2.00000
20 -7.0916 2.00000
21 -6.7298 2.00000
22 -6.3118 2.00018
23 -6.2587 2.00075
24 -5.9714 2.06933
25 -5.8501 1.91553
26 0.0058 0.00000
27 0.2509 0.00000
28 0.4213 0.00000
29 0.6504 0.00000
30 0.9386 0.00000
31 1.0298 0.00000
32 1.1678 0.00000
33 1.5834 0.00000
34 1.6437 0.00000
35 1.6834 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2357 2.00000
2 -23.9496 2.00000
3 -23.6174 2.00000
4 -23.2993 2.00000
5 -14.0446 2.00000
6 -13.3153 2.00000
7 -12.4599 2.00000
8 -11.4362 2.00000
9 -10.4376 2.00000
10 -9.9747 2.00000
11 -9.4012 2.00000
12 -9.2787 2.00000
13 -8.9015 2.00000
14 -8.7395 2.00000
15 -8.2784 2.00000
16 -8.0955 2.00000
17 -7.8345 2.00000
18 -7.3469 2.00000
19 -7.2368 2.00000
20 -7.0887 2.00000
21 -6.7305 2.00000
22 -6.3107 2.00019
23 -6.2591 2.00074
24 -5.9727 2.06906
25 -5.8526 1.92426
26 0.0469 0.00000
27 0.2373 0.00000
28 0.4719 0.00000
29 0.6414 0.00000
30 0.7415 0.00000
31 1.1570 0.00000
32 1.3248 0.00000
33 1.5214 0.00000
34 1.5588 0.00000
35 1.6962 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2356 2.00000
2 -23.9497 2.00000
3 -23.6175 2.00000
4 -23.2992 2.00000
5 -14.0440 2.00000
6 -13.3152 2.00000
7 -12.4618 2.00000
8 -11.4365 2.00000
9 -10.4321 2.00000
10 -9.9754 2.00000
11 -9.4026 2.00000
12 -9.2847 2.00000
13 -8.8999 2.00000
14 -8.7364 2.00000
15 -8.2805 2.00000
16 -8.0958 2.00000
17 -7.8352 2.00000
18 -7.3423 2.00000
19 -7.2349 2.00000
20 -7.0931 2.00000
21 -6.7298 2.00000
22 -6.3116 2.00019
23 -6.2589 2.00075
24 -5.9662 2.07021
25 -5.8561 1.93605
26 0.1129 0.00000
27 0.2933 0.00000
28 0.5035 0.00000
29 0.5739 0.00000
30 0.8188 0.00000
31 1.0701 0.00000
32 1.1985 0.00000
33 1.3648 0.00000
34 1.4841 0.00000
35 1.6405 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2354 2.00000
2 -23.9496 2.00000
3 -23.6174 2.00000
4 -23.2994 2.00000
5 -14.0440 2.00000
6 -13.3151 2.00000
7 -12.4619 2.00000
8 -11.4364 2.00000
9 -10.4329 2.00000
10 -9.9749 2.00000
11 -9.4015 2.00000
12 -9.2851 2.00000
13 -8.9003 2.00000
14 -8.7374 2.00000
15 -8.2789 2.00000
16 -8.0969 2.00000
17 -7.8357 2.00000
18 -7.3418 2.00000
19 -7.2353 2.00000
20 -7.0917 2.00000
21 -6.7286 2.00000
22 -6.3118 2.00018
23 -6.2591 2.00075
24 -5.9715 2.06930
25 -5.8508 1.91807
26 0.0481 0.00000
27 0.2681 0.00000
28 0.4419 0.00000
29 0.6738 0.00000
30 0.8706 0.00000
31 1.0727 0.00000
32 1.2777 0.00000
33 1.3896 0.00000
34 1.5406 0.00000
35 1.6339 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2355 2.00000
2 -23.9497 2.00000
3 -23.6174 2.00000
4 -23.2994 2.00000
5 -14.0446 2.00000
6 -13.3154 2.00000
7 -12.4600 2.00000
8 -11.4360 2.00000
9 -10.4362 2.00000
10 -9.9753 2.00000
11 -9.4027 2.00000
12 -9.2784 2.00000
13 -8.9000 2.00000
14 -8.7393 2.00000
15 -8.2783 2.00000
16 -8.0958 2.00000
17 -7.8345 2.00000
18 -7.3467 2.00000
19 -7.2372 2.00000
20 -7.0901 2.00000
21 -6.7308 2.00000
22 -6.3103 2.00019
23 -6.2592 2.00074
24 -5.9671 2.07007
25 -5.8587 1.94427
26 0.1368 0.00000
27 0.2586 0.00000
28 0.5416 0.00000
29 0.6600 0.00000
30 0.8298 0.00000
31 0.9798 0.00000
32 1.2384 0.00000
33 1.3727 0.00000
34 1.5306 0.00000
35 1.6930 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2352 2.00000
2 -23.9492 2.00000
3 -23.6171 2.00000
4 -23.2989 2.00000
5 -14.0439 2.00000
6 -13.3149 2.00000
7 -12.4617 2.00000
8 -11.4360 2.00000
9 -10.4312 2.00000
10 -9.9754 2.00000
11 -9.4028 2.00000
12 -9.2843 2.00000
13 -8.8986 2.00000
14 -8.7369 2.00000
15 -8.2785 2.00000
16 -8.0968 2.00000
17 -7.8354 2.00000
18 -7.3410 2.00000
19 -7.2349 2.00000
20 -7.0925 2.00000
21 -6.7283 2.00000
22 -6.3110 2.00019
23 -6.2586 2.00076
24 -5.9657 2.07027
25 -5.8565 1.93730
26 0.1397 0.00000
27 0.2965 0.00000
28 0.5113 0.00000
29 0.5861 0.00000
30 0.9277 0.00000
31 1.1220 0.00000
32 1.2324 0.00000
33 1.3732 0.00000
34 1.3928 0.00000
35 1.7120 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
13.675 -16.756 -0.042 -0.017 0.009 0.052 0.021 -0.011
-16.756 20.560 0.053 0.022 -0.011 -0.067 -0.027 0.014
-0.042 0.053 -10.248 0.021 -0.044 12.658 -0.028 0.059
-0.017 0.022 0.021 -10.251 0.064 -0.028 12.662 -0.086
0.009 -0.011 -0.044 0.064 -10.329 0.059 -0.086 12.767
0.052 -0.067 12.658 -0.028 0.059 -15.555 0.037 -0.079
0.021 -0.027 -0.028 12.662 -0.086 0.037 -15.560 0.116
-0.011 0.014 0.059 -0.086 12.767 -0.079 0.116 -15.701
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.145 0.058 -0.029 0.058 0.024 -0.012
0.575 0.140 0.135 0.055 -0.028 0.026 0.011 -0.005
0.145 0.135 2.283 -0.042 0.088 0.288 -0.028 0.060
0.058 0.055 -0.042 2.298 -0.130 -0.028 0.293 -0.089
-0.029 -0.028 0.088 -0.130 2.443 0.060 -0.089 0.398
0.058 0.026 0.288 -0.028 0.060 0.041 -0.008 0.017
0.024 0.011 -0.028 0.293 -0.089 -0.008 0.044 -0.025
-0.012 -0.005 0.060 -0.089 0.398 0.017 -0.025 0.073
------------------------ 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 -92.15433 1086.14933 -52.44476 -36.82319 -114.06260 -660.18993
Hartree 689.14290 1471.32257 753.77803 -19.29518 -66.25225 -474.77141
E(xc) -204.35213 -203.32219 -204.41888 -0.08101 -0.14025 -0.40595
Local -1187.29126 -3097.07771 -1297.10749 48.00995 174.24104 1121.60782
n-local 16.13595 16.68307 16.19160 -0.63633 0.00661 0.45911
augment 7.94319 5.72030 8.13176 0.58245 0.29777 0.47199
Kinetic 760.11440 709.84547 765.19235 8.01102 5.77399 12.71199
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9282257 -3.1461130 -3.1443437 -0.2323016 -0.1356829 -0.1163817
in kB -4.6915368 -5.0406309 -5.0377963 -0.3721884 -0.2173881 -0.1864641
external PRESSURE = -4.9233213 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
-----------------------------------------------------------------------------------------------
-.457E+02 0.182E+03 0.574E+02 0.492E+02 -.199E+03 -.643E+02 -.360E+01 0.170E+02 0.694E+01 0.215E-03 0.426E-03 0.162E-03
-.292E+02 -.405E+02 0.133E+03 0.142E+02 0.374E+02 -.141E+03 0.150E+02 0.327E+01 0.856E+01 -.180E-03 0.121E-03 -.152E-04
0.433E+02 0.750E+02 -.165E+03 -.350E+02 -.816E+02 0.180E+03 -.821E+01 0.653E+01 -.152E+02 0.655E-04 -.292E-03 0.328E-03
0.250E+02 -.135E+03 0.219E+02 0.107E+01 0.116E+03 -.420E+02 -.262E+02 0.181E+02 0.203E+02 0.696E-03 0.278E-04 -.461E-03
0.107E+03 0.143E+03 -.212E+01 -.109E+03 -.145E+03 0.174E+01 0.268E+01 0.239E+01 0.425E+00 -.960E-03 0.320E-03 0.106E-02
-.165E+03 0.630E+02 0.371E+02 0.169E+03 -.632E+02 -.371E+02 -.354E+01 0.150E+00 0.326E-01 0.580E-03 0.133E-02 -.599E-03
0.984E+02 -.623E+02 -.142E+03 -.101E+03 0.640E+02 0.145E+03 0.212E+01 -.149E+01 -.253E+01 0.356E-03 -.376E-03 -.362E-03
-.474E+02 -.144E+03 0.533E+02 0.486E+02 0.148E+03 -.539E+02 -.107E+01 -.389E+01 0.690E+00 -.123E-03 -.702E-03 0.114E-03
0.772E+01 0.443E+02 -.241E+02 -.761E+01 -.471E+02 0.257E+02 -.949E-01 0.273E+01 -.166E+01 -.677E-04 -.649E-04 0.675E-04
0.451E+02 0.154E+02 0.270E+02 -.476E+02 -.153E+02 -.290E+02 0.251E+01 -.104E+00 0.192E+01 -.116E-03 -.866E-05 0.319E-04
-.311E+02 0.255E+02 0.371E+02 0.324E+02 -.270E+02 -.396E+02 -.131E+01 0.151E+01 0.246E+01 0.924E-04 -.182E-04 -.527E-04
-.454E+02 0.140E+01 -.279E+02 0.474E+02 -.937E+00 0.302E+02 -.201E+01 -.510E+00 -.233E+01 0.671E-04 0.314E-04 -.136E-04
0.495E+02 -.742E+01 -.151E+02 -.526E+02 0.753E+01 0.152E+02 0.312E+01 -.102E+00 -.129E+00 -.371E-04 -.411E-04 -.539E-05
-.753E+01 -.172E+02 -.471E+02 0.881E+01 0.180E+02 0.498E+02 -.130E+01 -.855E+00 -.276E+01 0.339E-04 -.343E-05 0.161E-04
0.250E+02 -.306E+02 0.232E+02 -.278E+02 0.319E+02 -.239E+02 0.277E+01 -.133E+01 0.634E+00 0.223E-04 0.143E-04 0.434E-04
-.281E+02 -.202E+02 0.322E+02 0.300E+02 0.209E+02 -.345E+02 -.196E+01 -.630E+00 0.228E+01 0.732E-05 0.311E-04 -.493E-05
-.270E+02 -.292E+02 -.232E+02 0.281E+02 0.303E+02 0.258E+02 -.113E+01 -.112E+01 -.263E+01 -.459E-04 0.107E-04 -.150E-04
0.447E+02 -.970E+02 0.665E+01 -.479E+02 0.105E+03 -.752E+01 0.323E+01 -.757E+01 0.827E+00 0.164E-03 -.200E-03 -.230E-05
-----------------------------------------------------------------------------------------------
0.190E+02 -.340E+02 -.178E+02 0.355E-13 0.426E-13 0.497E-13 -.190E+02 0.340E+02 0.178E+02 0.770E-03 0.608E-03 0.290E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65099 2.44364 4.87756 -0.077599 -0.022656 0.022784
5.26266 4.84847 3.83423 -0.030326 0.132466 -0.099903
3.18406 3.57822 6.85776 0.062822 -0.059912 -0.041131
3.23666 6.07259 5.93140 -0.099407 -0.118577 0.238789
3.27889 2.34915 5.77078 0.039459 0.080809 0.042100
5.85876 3.41201 4.32982 0.040507 -0.018284 0.030475
2.68631 5.10439 7.17496 -0.009417 0.204105 -0.060094
5.42100 6.49230 3.76816 0.159687 -0.118469 0.047625
3.31962 1.07708 6.53540 0.019902 -0.035206 0.013465
2.09619 2.39724 4.86961 -0.017805 -0.001281 -0.061828
6.48093 2.70319 3.17691 -0.000070 0.032978 0.050895
6.82732 3.65373 5.44057 0.018889 -0.047231 -0.028109
1.19552 5.16059 7.23586 0.015911 0.001318 0.007754
3.29438 5.50937 8.47365 -0.019018 -0.038514 -0.029809
4.11254 7.12609 3.47049 -0.073753 -0.003835 -0.037271
6.37434 6.80239 2.66068 0.003610 0.053835 -0.016459
5.98026 7.03902 5.04354 -0.026715 -0.038153 -0.044708
2.84041 6.95572 5.85920 -0.006676 -0.003394 -0.034573
-----------------------------------------------------------------------------------
total drift: 0.018548 0.006452 -0.025200
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3626614313 eV
energy without entropy= -90.3887723296 energy(sigma->0) = -90.37136506
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.216
2 1.233 2.976 0.005 4.214
3 1.234 2.978 0.005 4.218
4 1.245 2.944 0.010 4.199
5 0.671 0.958 0.308 1.936
6 0.670 0.959 0.311 1.941
7 0.673 0.958 0.297 1.928
8 0.686 0.973 0.202 1.861
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.673
User time (sec): 159.813
System time (sec): 0.860
Elapsed time (sec): 160.799
Maximum memory used (kb): 893592.
Average memory used (kb): N/A
Minor page faults: 158915
Major page faults: 0
Voluntary context switches: 2856