./iterations/neb0_image03_iter175_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 04:39:04
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 0.460 0.261 0.494- 6 1.64 5 1.64
2 0.530 0.493 0.373- 6 1.64 8 1.64
3 0.308 0.350 0.701- 7 1.64 5 1.65
4 0.324 0.609 0.618- 18 0.97 7 1.66
5 0.325 0.236 0.582- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.583 0.350 0.432- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.262 0.504 0.731- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.558 0.655 0.364- 17 1.49 16 1.49 15 1.49 2 1.64
9 0.338 0.103 0.648- 5 1.49
10 0.206 0.240 0.492- 5 1.50
11 0.640 0.272 0.320- 6 1.48
12 0.683 0.375 0.539- 6 1.49
13 0.113 0.516 0.728- 7 1.50
14 0.320 0.537 0.865- 7 1.49
15 0.432 0.725 0.326- 8 1.49
16 0.660 0.681 0.259- 8 1.49
17 0.608 0.708 0.494- 8 1.49
18 0.259 0.659 0.566- 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)
0.460142710 0.261312610 0.493504540
0.529638790 0.493390450 0.372903930
0.307880240 0.349850740 0.700505970
0.324300930 0.609184800 0.618342860
0.324921990 0.235639160 0.582331310
0.583323490 0.349906080 0.431867790
0.262380580 0.504275340 0.731341970
0.557751460 0.655087870 0.363815100
0.338379980 0.102841280 0.648488040
0.205868280 0.239709050 0.491968970
0.639721230 0.271679270 0.319516580
0.683479990 0.374893980 0.538946870
0.113033490 0.515695500 0.727948190
0.319719290 0.536835840 0.864824860
0.431888270 0.724999070 0.326176250
0.660476770 0.680847470 0.259326270
0.607864790 0.707709700 0.493616610
0.259313920 0.658659840 0.565631690
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)
0.46014271 0.26131261 0.49350454
0.52963879 0.49339045 0.37290393
0.30788024 0.34985074 0.70050597
0.32430093 0.60918480 0.61834286
0.32492199 0.23563916 0.58233131
0.58332349 0.34990608 0.43186779
0.26238058 0.50427534 0.73134197
0.55775146 0.65508787 0.36381510
0.33837998 0.10284128 0.64848804
0.20586828 0.23970905 0.49196897
0.63972123 0.27167927 0.31951658
0.68347999 0.37489398 0.53894687
0.11303349 0.51569550 0.72794819
0.31971929 0.53683584 0.86482486
0.43188827 0.72499907 0.32617625
0.66047677 0.68084747 0.25932627
0.60786479 0.70770970 0.49361661
0.25931392 0.65865984 0.56563169
position of ions in cartesian coordinates (Angst):
4.60142710 2.61312610 4.93504540
5.29638790 4.93390450 3.72903930
3.07880240 3.49850740 7.00505970
3.24300930 6.09184800 6.18342860
3.24921990 2.35639160 5.82331310
5.83323490 3.49906080 4.31867790
2.62380580 5.04275340 7.31341970
5.57751460 6.55087870 3.63815100
3.38379980 1.02841280 6.48488040
2.05868280 2.39709050 4.91968970
6.39721230 2.71679270 3.19516580
6.83479990 3.74893980 5.38946870
1.13033490 5.15695500 7.27948190
3.19719290 5.36835840 8.64824860
4.31888270 7.24999070 3.26176250
6.60476770 6.80847470 2.59326270
6.07864790 7.07709700 4.93616610
2.59313920 6.58659840 5.65631690
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4066 (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) : 0.3641648E+03 (-0.1432292E+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 = 878.82898976
-Hartree energ DENC = -2673.63087063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80783011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00173892
eigenvalues EBANDS = -273.56420088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.16482742 eV
energy without entropy = 364.16656635 energy(sigma->0) = 364.16540706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3639637E+03 (-0.3538791E+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 = 878.82898976
-Hartree energ DENC = -2673.63087063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80783011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00443014
eigenvalues EBANDS = -637.53406174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.20113562 eV
energy without entropy = 0.19670548 energy(sigma->0) = 0.19965890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9629114E+02 (-0.9598404E+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 = 878.82898976
-Hartree energ DENC = -2673.63087063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80783011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02480671
eigenvalues EBANDS = -733.84557369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.08999976 eV
energy without entropy = -96.11480647 energy(sigma->0) = -96.09826867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4163235E+01 (-0.4152090E+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 = 878.82898976
-Hartree energ DENC = -2673.63087063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80783011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02866339
eigenvalues EBANDS = -738.01266518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25323457 eV
energy without entropy = -100.28189796 energy(sigma->0) = -100.26278904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8134302E-01 (-0.8130526E-01)
number of electron 50.0000134 magnetization
augmentation part 2.6703493 magnetization
Broyden mixing:
rms(total) = 0.22205E+01 rms(broyden)= 0.22195E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2673.63087063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80783011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02832084
eigenvalues EBANDS = -738.09366566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33457759 eV
energy without entropy = -100.36289843 energy(sigma->0) = -100.34401787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8617650E+01 (-0.3095440E+01)
number of electron 50.0000114 magnetization
augmentation part 2.1090977 magnetization
Broyden mixing:
rms(total) = 0.11686E+01 rms(broyden)= 0.11683E+01
rms(prec ) = 0.13041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2776.98341577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55518223
PAW double counting = 3102.34559327 -3040.75697472
entropy T*S EENTRO = 0.03268796
eigenvalues EBANDS = -631.37414128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71692735 eV
energy without entropy = -91.74961531 energy(sigma->0) = -91.72782334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8421130E+00 (-0.1801989E+00)
number of electron 50.0000112 magnetization
augmentation part 2.0226108 magnetization
Broyden mixing:
rms(total) = 0.48432E+00 rms(broyden)= 0.48425E+00
rms(prec ) = 0.59309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
1.1306 1.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2803.72676875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65987765
PAW double counting = 4724.50256572 -4663.02454722
entropy T*S EENTRO = 0.03186861
eigenvalues EBANDS = -605.78195135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87481439 eV
energy without entropy = -90.90668300 energy(sigma->0) = -90.88543726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3976911E+00 (-0.5450173E-01)
number of electron 50.0000112 magnetization
augmentation part 2.0438263 magnetization
Broyden mixing:
rms(total) = 0.16915E+00 rms(broyden)= 0.16913E+00
rms(prec ) = 0.23415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
2.1697 1.1032 1.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2819.31736809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91459335
PAW double counting = 5443.91513571 -5382.44077265
entropy T*S EENTRO = 0.02748940
eigenvalues EBANDS = -591.04034198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47712330 eV
energy without entropy = -90.50461271 energy(sigma->0) = -90.48628644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9637160E-01 (-0.1370089E-01)
number of electron 50.0000112 magnetization
augmentation part 2.0487724 magnetization
Broyden mixing:
rms(total) = 0.44134E-01 rms(broyden)= 0.44106E-01
rms(prec ) = 0.90825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
2.3341 1.1423 1.1423 1.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2835.31242628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93127284
PAW double counting = 5737.06607787 -5675.64568993
entropy T*S EENTRO = 0.02588771
eigenvalues EBANDS = -575.91001487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38075170 eV
energy without entropy = -90.40663941 energy(sigma->0) = -90.38938094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7690796E-02 (-0.4154487E-02)
number of electron 50.0000111 magnetization
augmentation part 2.0386389 magnetization
Broyden mixing:
rms(total) = 0.33300E-01 rms(broyden)= 0.33287E-01
rms(prec ) = 0.61113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
2.2676 2.2676 0.9699 1.1958 1.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2843.07684544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26356504
PAW double counting = 5770.51869812 -5709.11407801
entropy T*S EENTRO = 0.02617774
eigenvalues EBANDS = -568.45471930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37306091 eV
energy without entropy = -90.39923864 energy(sigma->0) = -90.38178682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5247431E-02 (-0.1454967E-02)
number of electron 50.0000112 magnetization
augmentation part 2.0455630 magnetization
Broyden mixing:
rms(total) = 0.18826E-01 rms(broyden)= 0.18810E-01
rms(prec ) = 0.37602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
2.5168 2.2465 1.0220 1.0220 1.1149 1.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2845.34073879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23409730
PAW double counting = 5709.40577220 -5647.95573948
entropy T*S EENTRO = 0.02672300
eigenvalues EBANDS = -566.21256354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37830834 eV
energy without entropy = -90.40503134 energy(sigma->0) = -90.38721600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8263871E-03 (-0.4483234E-03)
number of electron 50.0000112 magnetization
augmentation part 2.0424868 magnetization
Broyden mixing:
rms(total) = 0.11905E-01 rms(broyden)= 0.11901E-01
rms(prec ) = 0.24992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
2.8059 2.6076 0.9375 1.1884 1.1884 1.0882 1.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2848.14830821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34988725
PAW double counting = 5727.25507882 -5665.81141488
entropy T*S EENTRO = 0.02629833
eigenvalues EBANDS = -563.51481699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37913472 eV
energy without entropy = -90.40543306 energy(sigma->0) = -90.38790084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.4244682E-02 (-0.3700177E-03)
number of electron 50.0000112 magnetization
augmentation part 2.0419672 magnetization
Broyden mixing:
rms(total) = 0.89352E-02 rms(broyden)= 0.89278E-02
rms(prec ) = 0.16365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
3.0205 2.2191 1.9798 1.1658 1.1658 0.9471 0.9610 0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2849.43982575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34609299
PAW double counting = 5709.67128737 -5648.21511920
entropy T*S EENTRO = 0.02604424
eigenvalues EBANDS = -562.23600001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38337941 eV
energy without entropy = -90.40942365 energy(sigma->0) = -90.39206082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3126242E-02 (-0.7019022E-04)
number of electron 50.0000112 magnetization
augmentation part 2.0414628 magnetization
Broyden mixing:
rms(total) = 0.48841E-02 rms(broyden)= 0.48836E-02
rms(prec ) = 0.96167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7218
4.3029 2.5697 2.2896 1.1894 1.1894 1.0253 0.9107 1.0094 1.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2850.55892384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37709604
PAW double counting = 5717.82634039 -5656.37005716
entropy T*S EENTRO = 0.02602619
eigenvalues EBANDS = -561.15112822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38650565 eV
energy without entropy = -90.41253183 energy(sigma->0) = -90.39518104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2615360E-02 (-0.6323160E-04)
number of electron 50.0000112 magnetization
augmentation part 2.0412515 magnetization
Broyden mixing:
rms(total) = 0.23110E-02 rms(broyden)= 0.23082E-02
rms(prec ) = 0.49949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7882
5.2658 2.7192 2.1916 1.4383 1.1671 1.1671 0.9196 1.0304 0.9913 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2851.12893332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37689627
PAW double counting = 5712.99557126 -5651.53853600
entropy T*S EENTRO = 0.02609042
eigenvalues EBANDS = -560.58435060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38912101 eV
energy without entropy = -90.41521143 energy(sigma->0) = -90.39781782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1640709E-02 (-0.1734631E-04)
number of electron 50.0000112 magnetization
augmentation part 2.0416842 magnetization
Broyden mixing:
rms(total) = 0.19672E-02 rms(broyden)= 0.19666E-02
rms(prec ) = 0.35094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8028
5.7069 2.7848 2.3626 1.0238 1.0238 1.3102 1.3102 1.1911 1.1911 0.9413
0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2851.15090695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36851221
PAW double counting = 5712.31357736 -5650.85580449
entropy T*S EENTRO = 0.02615659
eigenvalues EBANDS = -560.55643740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39076172 eV
energy without entropy = -90.41691831 energy(sigma->0) = -90.39948058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.9411440E-03 (-0.1214858E-04)
number of electron 50.0000112 magnetization
augmentation part 2.0414815 magnetization
Broyden mixing:
rms(total) = 0.11611E-02 rms(broyden)= 0.11601E-02
rms(prec ) = 0.19880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8167
6.0859 2.8328 2.2910 1.9252 1.0210 1.0210 1.1750 1.1750 0.9444 1.0356
1.1467 1.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2851.24780509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37031584
PAW double counting = 5714.70264352 -5653.24609729
entropy T*S EENTRO = 0.02608303
eigenvalues EBANDS = -560.46098383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39170286 eV
energy without entropy = -90.41778589 energy(sigma->0) = -90.40039721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.4942667E-03 (-0.6984205E-05)
number of electron 50.0000112 magnetization
augmentation part 2.0413073 magnetization
Broyden mixing:
rms(total) = 0.11321E-02 rms(broyden)= 0.11315E-02
rms(prec ) = 0.15924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9048
6.9602 3.5252 2.5975 2.1581 1.0492 1.0492 1.0960 1.0960 1.1687 1.1687
0.9959 0.9959 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2851.22051824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36754803
PAW double counting = 5714.26796800 -5652.81166327
entropy T*S EENTRO = 0.02606115
eigenvalues EBANDS = -560.48573374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39219713 eV
energy without entropy = -90.41825828 energy(sigma->0) = -90.40088418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1400249E-03 (-0.1717273E-05)
number of electron 50.0000112 magnetization
augmentation part 2.0413526 magnetization
Broyden mixing:
rms(total) = 0.61495E-03 rms(broyden)= 0.61479E-03
rms(prec ) = 0.87331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
7.0893 3.7315 2.4100 2.4100 1.1393 1.1393 1.3693 1.1808 1.1808 1.0748
0.9673 0.9303 1.0067 1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2851.20681211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36642828
PAW double counting = 5714.34476801 -5652.88828692
entropy T*S EENTRO = 0.02609345
eigenvalues EBANDS = -560.49866882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39233715 eV
energy without entropy = -90.41843060 energy(sigma->0) = -90.40103497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.9680712E-04 (-0.1920131E-05)
number of electron 50.0000112 magnetization
augmentation part 2.0414633 magnetization
Broyden mixing:
rms(total) = 0.27600E-03 rms(broyden)= 0.27510E-03
rms(prec ) = 0.41807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9967
7.5971 4.5642 2.7400 2.4421 1.8815 1.1388 1.1388 0.9989 0.9989 1.1793
1.1793 1.1110 1.1110 0.9345 0.9345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2851.18356151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36533128
PAW double counting = 5713.70903833 -5652.25220379
entropy T*S EENTRO = 0.02611478
eigenvalues EBANDS = -560.52129399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39243396 eV
energy without entropy = -90.41854874 energy(sigma->0) = -90.40113889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5227116E-04 (-0.6590169E-06)
number of electron 50.0000112 magnetization
augmentation part 2.0414535 magnetization
Broyden mixing:
rms(total) = 0.28871E-03 rms(broyden)= 0.28865E-03
rms(prec ) = 0.37418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9665
7.6839 4.5980 2.7632 2.5049 2.0256 1.1258 1.1258 1.0064 1.0064 1.1703
1.1703 1.2982 1.0391 1.0391 0.9534 0.9534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2851.18377067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36564554
PAW double counting = 5713.72068913 -5652.26382638
entropy T*S EENTRO = 0.02611289
eigenvalues EBANDS = -560.52147769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39248623 eV
energy without entropy = -90.41859912 energy(sigma->0) = -90.40119053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1325164E-04 (-0.1878529E-06)
number of electron 50.0000112 magnetization
augmentation part 2.0414583 magnetization
Broyden mixing:
rms(total) = 0.16600E-03 rms(broyden)= 0.16596E-03
rms(prec ) = 0.21781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9848
7.7122 4.9010 2.8706 2.6201 2.1318 1.2164 1.2164 1.4129 1.4129 1.0103
1.0103 1.2006 1.2006 0.9960 0.9960 0.9169 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2851.18411295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36571238
PAW double counting = 5713.73051107 -5652.27364145
entropy T*S EENTRO = 0.02610876
eigenvalues EBANDS = -560.52121824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39249948 eV
energy without entropy = -90.41860824 energy(sigma->0) = -90.40120240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4996096E-05 (-0.2327152E-06)
number of electron 50.0000112 magnetization
augmentation part 2.0414583 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.82898976
-Hartree energ DENC = -2851.18724321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36589406
PAW double counting = 5713.81482194 -5652.35805788
entropy T*S EENTRO = 0.02610326
eigenvalues EBANDS = -560.51816360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39250448 eV
energy without entropy = -90.41860774 energy(sigma->0) = -90.40120557
--------------------------------------------------------------------------------------------------------
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 -79.7083 2 -79.6071 3 -79.5788 4 -79.6185 5 -93.1407
6 -93.0899 7 -92.9308 8 -92.6232 9 -39.6726 10 -39.6570
11 -39.6381 12 -39.6867 13 -39.4921 14 -39.4604 15 -39.6737
16 -39.5660 17 -39.5568 18 -43.9711
E-fermi : -5.7850 XC(G=0): -2.6657 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1840 2.00000
2 -23.9702 2.00000
3 -23.6147 2.00000
4 -23.3116 2.00000
5 -14.0775 2.00000
6 -13.2761 2.00000
7 -12.4946 2.00000
8 -11.4796 2.00000
9 -10.4654 2.00000
10 -9.8947 2.00000
11 -9.4286 2.00000
12 -9.1849 2.00000
13 -8.9885 2.00000
14 -8.7656 2.00000
15 -8.2346 2.00000
16 -8.0556 2.00000
17 -7.8461 2.00000
18 -7.5168 2.00000
19 -7.2166 2.00000
20 -6.8974 2.00000
21 -6.6617 2.00000
22 -6.4058 2.00010
23 -6.2841 2.00236
24 -6.0629 2.06430
25 -5.9263 1.92419
26 -0.0765 0.00000
27 0.2058 0.00000
28 0.5746 0.00000
29 0.6223 0.00000
30 0.7457 0.00000
31 1.1456 0.00000
32 1.4438 0.00000
33 1.5230 0.00000
34 1.6462 0.00000
35 1.6812 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1845 2.00000
2 -23.9708 2.00000
3 -23.6152 2.00000
4 -23.3121 2.00000
5 -14.0777 2.00000
6 -13.2765 2.00000
7 -12.4951 2.00000
8 -11.4801 2.00000
9 -10.4643 2.00000
10 -9.8958 2.00000
11 -9.4306 2.00000
12 -9.1846 2.00000
13 -8.9877 2.00000
14 -8.7665 2.00000
15 -8.2353 2.00000
16 -8.0560 2.00000
17 -7.8468 2.00000
18 -7.5168 2.00000
19 -7.2183 2.00000
20 -6.8991 2.00000
21 -6.6623 2.00000
22 -6.4070 2.00010
23 -6.2854 2.00230
24 -6.0578 2.06602
25 -5.9332 1.94663
26 0.0621 0.00000
27 0.2773 0.00000
28 0.5090 0.00000
29 0.6070 0.00000
30 0.7358 0.00000
31 0.9603 0.00000
32 1.2787 0.00000
33 1.4464 0.00000
34 1.6673 0.00000
35 1.7336 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1845 2.00000
2 -23.9708 2.00000
3 -23.6152 2.00000
4 -23.3121 2.00000
5 -14.0773 2.00000
6 -13.2763 2.00000
7 -12.4960 2.00000
8 -11.4803 2.00000
9 -10.4625 2.00000
10 -9.8960 2.00000
11 -9.4315 2.00000
12 -9.1869 2.00000
13 -8.9875 2.00000
14 -8.7627 2.00000
15 -8.2354 2.00000
16 -8.0590 2.00000
17 -7.8479 2.00000
18 -7.5190 2.00000
19 -7.2162 2.00000
20 -6.9014 2.00000
21 -6.6609 2.00000
22 -6.4072 2.00010
23 -6.2793 2.00263
24 -6.0648 2.06362
25 -5.9249 1.91948
26 -0.0348 0.00000
27 0.2598 0.00000
28 0.4924 0.00000
29 0.6502 0.00000
30 0.9287 0.00000
31 1.0312 0.00000
32 1.1252 0.00000
33 1.5745 0.00000
34 1.6117 0.00000
35 1.7018 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1846 2.00000
2 -23.9708 2.00000
3 -23.6152 2.00000
4 -23.3120 2.00000
5 -14.0778 2.00000
6 -13.2762 2.00000
7 -12.4952 2.00000
8 -11.4802 2.00000
9 -10.4653 2.00000
10 -9.8951 2.00000
11 -9.4294 2.00000
12 -9.1862 2.00000
13 -8.9871 2.00000
14 -8.7676 2.00000
15 -8.2330 2.00000
16 -8.0578 2.00000
17 -7.8463 2.00000
18 -7.5177 2.00000
19 -7.2191 2.00000
20 -6.8974 2.00000
21 -6.6610 2.00000
22 -6.4065 2.00010
23 -6.2852 2.00231
24 -6.0641 2.06387
25 -5.9270 1.92667
26 -0.0281 0.00000
27 0.2251 0.00000
28 0.5189 0.00000
29 0.6738 0.00000
30 0.7630 0.00000
31 1.1010 0.00000
32 1.2609 0.00000
33 1.5174 0.00000
34 1.5333 0.00000
35 1.7543 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1845 2.00000
2 -23.9707 2.00000
3 -23.6151 2.00000
4 -23.3121 2.00000
5 -14.0774 2.00000
6 -13.2763 2.00000
7 -12.4960 2.00000
8 -11.4805 2.00000
9 -10.4611 2.00000
10 -9.8967 2.00000
11 -9.4330 2.00000
12 -9.1861 2.00000
13 -8.9863 2.00000
14 -8.7631 2.00000
15 -8.2356 2.00000
16 -8.0589 2.00000
17 -7.8481 2.00000
18 -7.5183 2.00000
19 -7.2171 2.00000
20 -6.9022 2.00000
21 -6.6606 2.00000
22 -6.4074 2.00010
23 -6.2798 2.00260
24 -6.0589 2.06566
25 -5.9310 1.93971
26 0.0872 0.00000
27 0.3054 0.00000
28 0.5232 0.00000
29 0.6377 0.00000
30 0.8058 0.00000
31 1.0177 0.00000
32 1.1975 0.00000
33 1.3476 0.00000
34 1.4427 0.00000
35 1.6653 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1844 2.00000
2 -23.9706 2.00000
3 -23.6152 2.00000
4 -23.3121 2.00000
5 -14.0774 2.00000
6 -13.2761 2.00000
7 -12.4963 2.00000
8 -11.4803 2.00000
9 -10.4621 2.00000
10 -9.8961 2.00000
11 -9.4319 2.00000
12 -9.1878 2.00000
13 -8.9853 2.00000
14 -8.7641 2.00000
15 -8.2332 2.00000
16 -8.0606 2.00000
17 -7.8474 2.00000
18 -7.5191 2.00000
19 -7.2180 2.00000
20 -6.9006 2.00000
21 -6.6595 2.00000
22 -6.4073 2.00010
23 -6.2796 2.00261
24 -6.0653 2.06345
25 -5.9249 1.91919
26 -0.0236 0.00000
27 0.2663 0.00000
28 0.5741 0.00000
29 0.6634 0.00000
30 0.8530 0.00000
31 1.0461 0.00000
32 1.2709 0.00000
33 1.3747 0.00000
34 1.5457 0.00000
35 1.6345 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1845 2.00000
2 -23.9708 2.00000
3 -23.6151 2.00000
4 -23.3121 2.00000
5 -14.0778 2.00000
6 -13.2762 2.00000
7 -12.4954 2.00000
8 -11.4801 2.00000
9 -10.4640 2.00000
10 -9.8957 2.00000
11 -9.4308 2.00000
12 -9.1854 2.00000
13 -8.9859 2.00000
14 -8.7678 2.00000
15 -8.2332 2.00000
16 -8.0577 2.00000
17 -7.8464 2.00000
18 -7.5168 2.00000
19 -7.2200 2.00000
20 -6.8982 2.00000
21 -6.6611 2.00000
22 -6.4071 2.00010
23 -6.2857 2.00228
24 -6.0579 2.06597
25 -5.9333 1.94705
26 0.0662 0.00000
27 0.2913 0.00000
28 0.5576 0.00000
29 0.6392 0.00000
30 0.8000 0.00000
31 1.0338 0.00000
32 1.2403 0.00000
33 1.3653 0.00000
34 1.4750 0.00000
35 1.6627 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1840 2.00000
2 -23.9703 2.00000
3 -23.6148 2.00000
4 -23.3116 2.00000
5 -14.0773 2.00000
6 -13.2758 2.00000
7 -12.4960 2.00000
8 -11.4800 2.00000
9 -10.4605 2.00000
10 -9.8964 2.00000
11 -9.4330 2.00000
12 -9.1867 2.00000
13 -8.9840 2.00000
14 -8.7640 2.00000
15 -8.2330 2.00000
16 -8.0601 2.00000
17 -7.8473 2.00000
18 -7.5176 2.00000
19 -7.2184 2.00000
20 -6.9009 2.00000
21 -6.6588 2.00000
22 -6.4072 2.00010
23 -6.2796 2.00261
24 -6.0587 2.06572
25 -5.9304 1.93795
26 0.0829 0.00000
27 0.3093 0.00000
28 0.5410 0.00000
29 0.6716 0.00000
30 0.8958 0.00000
31 1.0941 0.00000
32 1.2239 0.00000
33 1.3464 0.00000
34 1.3929 0.00000
35 1.6830 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
13.685 -16.769 -0.031 -0.013 0.006 0.039 0.017 -0.008
-16.769 20.577 0.040 0.017 -0.008 -0.050 -0.021 0.010
-0.031 0.040 -10.253 0.027 -0.049 12.665 -0.036 0.066
-0.013 0.017 0.027 -10.262 0.067 -0.036 12.677 -0.089
0.006 -0.008 -0.049 0.067 -10.338 0.066 -0.089 12.779
0.039 -0.050 12.665 -0.036 0.066 -15.565 0.048 -0.088
0.017 -0.021 -0.036 12.677 -0.089 0.048 -15.580 0.120
-0.008 0.010 0.066 -0.089 12.779 -0.088 0.120 -15.717
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.107 0.046 -0.020 0.043 0.019 -0.008
0.581 0.139 0.100 0.043 -0.020 0.019 0.008 -0.004
0.107 0.100 2.281 -0.052 0.099 0.285 -0.036 0.067
0.046 0.043 -0.052 2.305 -0.138 -0.036 0.297 -0.092
-0.020 -0.020 0.099 -0.138 2.450 0.067 -0.092 0.399
0.043 0.019 0.285 -0.036 0.067 0.040 -0.010 0.019
0.019 0.008 -0.036 0.297 -0.092 -0.010 0.045 -0.026
-0.008 -0.004 0.067 -0.092 0.399 0.019 -0.026 0.074
------------------------ 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 -86.85135 931.86745 33.81082 24.95224 -157.42482 -615.04934
Hartree 672.05192 1372.91990 806.22149 15.09776 -77.29888 -457.92864
E(xc) -204.18331 -203.54129 -204.31370 -0.01008 -0.26232 -0.25419
Local -1167.38398 -2860.68714 -1427.77437 -44.10762 221.17016 1067.50424
n-local 15.54478 16.92197 16.92614 -0.52468 -0.36342 0.74756
augment 7.53597 6.60537 7.62018 0.40079 0.74565 -0.08988
Kinetic 752.59325 725.37460 756.82333 4.20151 13.53480 4.79118
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1596706 -3.0060973 -3.1530591 0.0099074 0.1011566 -0.2790632
in kB -5.0623526 -4.8163009 -5.0517598 0.0158735 0.1620709 -0.4471087
external PRESSURE = -4.9768044 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
-----------------------------------------------------------------------------------------------
-.418E+02 0.159E+03 0.521E+02 0.443E+02 -.172E+03 -.575E+02 -.257E+01 0.127E+02 0.541E+01 0.114E-03 -.611E-03 -.353E-03
-.151E+02 -.395E+02 0.129E+03 -.925E+00 0.355E+02 -.139E+03 0.161E+02 0.368E+01 0.987E+01 0.242E-04 -.465E-04 -.150E-03
0.486E+02 0.850E+02 -.161E+03 -.424E+02 -.934E+02 0.178E+03 -.602E+01 0.810E+01 -.172E+02 -.164E-03 -.198E-03 -.503E-03
-.111E+02 -.157E+03 -.560E+01 0.493E+02 0.157E+03 0.613E+01 -.383E+02 -.163E+00 -.535E+00 0.808E-03 0.371E-03 -.204E-03
0.988E+02 0.144E+03 0.486E+01 -.101E+03 -.147E+03 -.534E+01 0.242E+01 0.269E+01 0.672E+00 0.346E-03 -.993E-03 -.118E-02
-.157E+03 0.632E+02 0.333E+02 0.161E+03 -.640E+02 -.336E+02 -.412E+01 0.857E+00 0.304E+00 -.673E-05 -.545E-03 0.937E-04
0.973E+02 -.573E+02 -.135E+03 -.995E+02 0.589E+02 0.137E+03 0.210E+01 -.149E+01 -.194E+01 -.259E-04 0.150E-02 -.288E-03
-.486E+02 -.143E+03 0.492E+02 0.499E+02 0.146E+03 -.492E+02 -.130E+01 -.323E+01 0.712E-01 0.211E-04 0.394E-03 0.146E-04
0.453E+01 0.455E+02 -.203E+02 -.424E+01 -.482E+02 0.217E+02 -.295E+00 0.283E+01 -.141E+01 0.309E-05 -.925E-04 -.801E-04
0.440E+02 0.154E+02 0.272E+02 -.465E+02 -.153E+02 -.290E+02 0.248E+01 -.784E-01 0.188E+01 -.721E-05 -.717E-04 -.585E-04
-.294E+02 0.282E+02 0.363E+02 0.307E+02 -.300E+02 -.389E+02 -.121E+01 0.170E+01 0.245E+01 0.126E-04 -.731E-04 0.343E-04
-.451E+02 0.116E+01 -.268E+02 0.473E+02 -.627E+00 0.292E+02 -.212E+01 -.522E+00 -.228E+01 0.288E-04 -.597E-04 -.240E-04
0.495E+02 -.841E+01 -.124E+02 -.525E+02 0.861E+01 0.124E+02 0.307E+01 -.222E+00 0.522E-01 -.854E-04 0.428E-04 -.163E-04
-.648E+01 -.150E+02 -.471E+02 0.768E+01 0.157E+02 0.499E+02 -.123E+01 -.688E+00 -.286E+01 0.254E-04 0.913E-04 0.589E-04
0.239E+02 -.303E+02 0.211E+02 -.266E+02 0.317E+02 -.219E+02 0.262E+01 -.148E+01 0.800E+00 0.264E-04 0.672E-04 0.193E-04
-.298E+02 -.186E+02 0.301E+02 0.320E+02 0.192E+02 -.324E+02 -.215E+01 -.544E+00 0.219E+01 -.139E-04 0.576E-04 0.151E-04
-.244E+02 -.285E+02 -.238E+02 0.254E+02 0.297E+02 0.266E+02 -.103E+01 -.111E+01 -.275E+01 -.230E-04 0.623E-04 -.305E-04
0.679E+02 -.635E+02 0.498E+02 -.732E+02 0.678E+02 -.543E+02 0.533E+01 -.432E+01 0.458E+01 0.406E-03 -.198E-03 0.255E-03
-----------------------------------------------------------------------------------------------
0.262E+02 -.187E+02 0.712E+00 0.284E-13 -.284E-13 0.782E-13 -.262E+02 0.187E+02 -.710E+00 0.149E-02 -.302E-03 -.240E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60143 2.61313 4.93505 -0.045805 0.002406 -0.013600
5.29639 4.93390 3.72904 -0.010305 -0.297809 0.020389
3.07880 3.49851 7.00506 0.104106 -0.343415 -0.302632
3.24301 6.09185 6.18343 -0.053512 0.060236 -0.005293
3.24922 2.35639 5.82331 -0.043902 0.203073 0.196258
5.83323 3.49906 4.31868 -0.155393 0.058364 -0.043385
2.62381 5.04275 7.31342 -0.171322 0.186206 0.153165
5.57751 6.55088 3.63815 0.025860 0.165016 0.061103
3.38380 1.02841 6.48488 -0.004981 0.078889 -0.011394
2.05868 2.39709 4.91969 0.074684 0.000590 0.011593
6.39721 2.71679 3.19517 0.074130 -0.056313 -0.063068
6.83480 3.74894 5.38947 0.052733 0.010797 0.057631
1.13033 5.15695 7.27948 0.086432 -0.027502 0.037493
3.19719 5.36836 8.64825 -0.035777 0.010861 -0.092553
4.31888 7.24999 3.26176 -0.069491 -0.022443 -0.002374
6.60477 6.80847 2.59326 0.059402 0.027750 -0.102301
6.07865 7.07710 4.93617 0.024309 0.027062 0.072354
2.59314 6.58660 5.65632 0.088832 -0.083769 0.026613
-----------------------------------------------------------------------------------
total drift: 0.008725 0.007138 -0.000840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3925044791 eV
energy without entropy= -90.4186077440 energy(sigma->0) = -90.40120557
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.234 2.974 0.005 4.214
3 1.237 2.971 0.005 4.213
4 1.245 2.944 0.010 4.199
5 0.669 0.950 0.303 1.923
6 0.670 0.959 0.310 1.940
7 0.674 0.960 0.299 1.933
8 0.688 0.983 0.206 1.877
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
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): 160.699
User time (sec): 159.867
System time (sec): 0.832
Elapsed time (sec): 160.863
Maximum memory used (kb): 888320.
Average memory used (kb): N/A
Minor page faults: 153993
Major page faults: 0
Voluntary context switches: 2725