./iterations/neb0_image02_iter120_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 02:04:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.240 0.481- 5 1.64 6 1.64
2 0.538 0.477 0.374- 6 1.64 8 1.65
3 0.328 0.373 0.669- 5 1.64 7 1.64
4 0.276 0.631 0.600- 18 0.97 7 1.65
5 0.330 0.242 0.569- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.593 0.334 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.717- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.535 0.642 0.375- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.327 0.119 0.653- 5 1.49
10 0.213 0.248 0.477- 5 1.49
11 0.661 0.261 0.321- 6 1.48
12 0.684 0.359 0.547- 6 1.49
13 0.117 0.496 0.738- 7 1.48
14 0.334 0.557 0.841- 7 1.49
15 0.397 0.690 0.348- 8 1.49
16 0.627 0.693 0.270- 8 1.49
17 0.580 0.693 0.508- 8 1.50
18 0.340 0.702 0.611- 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)
0.467920660 0.239987690 0.480595530
0.538109760 0.477200650 0.374097800
0.328169000 0.372655460 0.669266000
0.275642280 0.630639720 0.599795050
0.329750840 0.242465930 0.569194330
0.593323220 0.334070100 0.431648040
0.262537550 0.515463820 0.717199430
0.535123310 0.641838040 0.374974070
0.326984950 0.119125980 0.652532280
0.212597670 0.247696630 0.477340940
0.660681240 0.261138150 0.321422810
0.684074160 0.358751430 0.547328590
0.117222440 0.495653880 0.738234650
0.334012710 0.556672150 0.841262570
0.396804820 0.690329770 0.347604570
0.627482690 0.693193920 0.269637780
0.579966600 0.693351280 0.508412820
0.339682210 0.702283380 0.610510740
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)
0.46792066 0.23998769 0.48059553
0.53810976 0.47720065 0.37409780
0.32816900 0.37265546 0.66926600
0.27564228 0.63063972 0.59979505
0.32975084 0.24246593 0.56919433
0.59332322 0.33407010 0.43164804
0.26253755 0.51546382 0.71719943
0.53512331 0.64183804 0.37497407
0.32698495 0.11912598 0.65253228
0.21259767 0.24769663 0.47734094
0.66068124 0.26113815 0.32142281
0.68407416 0.35875143 0.54732859
0.11722244 0.49565388 0.73823465
0.33401271 0.55667215 0.84126257
0.39680482 0.69032977 0.34760457
0.62748269 0.69319392 0.26963778
0.57996660 0.69335128 0.50841282
0.33968221 0.70228338 0.61051074
position of ions in cartesian coordinates (Angst):
4.67920660 2.39987690 4.80595530
5.38109760 4.77200650 3.74097800
3.28169000 3.72655460 6.69266000
2.75642280 6.30639720 5.99795050
3.29750840 2.42465930 5.69194330
5.93323220 3.34070100 4.31648040
2.62537550 5.15463820 7.17199430
5.35123310 6.41838040 3.74974070
3.26984950 1.19125980 6.52532280
2.12597670 2.47696630 4.77340940
6.60681240 2.61138150 3.21422810
6.84074160 3.58751430 5.47328590
1.17222440 4.95653880 7.38234650
3.34012710 5.56672150 8.41262570
3.96804820 6.90329770 3.47604570
6.27482690 6.93193920 2.69637780
5.79966600 6.93351280 5.08412820
3.39682210 7.02283380 6.10510740
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
Maximum index for augmentation-charges 4069 (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) : 0.3648861E+03 (-0.1432989E+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 = 895.98059146
-Hartree energ DENC = -2689.98657212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90189094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00154443
eigenvalues EBANDS = -273.73617924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.88609346 eV
energy without entropy = 364.88454903 energy(sigma->0) = 364.88557865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3609003E+03 (-0.3463427E+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 = 895.98059146
-Hartree energ DENC = -2689.98657212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90189094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00347960
eigenvalues EBANDS = -634.63844181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.98576606 eV
energy without entropy = 3.98228646 energy(sigma->0) = 3.98460619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9957213E+02 (-0.9923965E+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 = 895.98059146
-Hartree energ DENC = -2689.98657212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90189094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01908613
eigenvalues EBANDS = -734.22617410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58635971 eV
energy without entropy = -95.60544583 energy(sigma->0) = -95.59272175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4621088E+01 (-0.4610023E+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 = 895.98059146
-Hartree energ DENC = -2689.98657212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90189094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02585099
eigenvalues EBANDS = -738.85402689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20744763 eV
energy without entropy = -100.23329862 energy(sigma->0) = -100.21606463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8904041E-01 (-0.8900294E-01)
number of electron 50.0000157 magnetization
augmentation part 2.6736003 magnetization
Broyden mixing:
rms(total) = 0.22244E+01 rms(broyden)= 0.22233E+01
rms(prec ) = 0.27347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2689.98657212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90189094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02537763
eigenvalues EBANDS = -738.94259394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29648804 eV
energy without entropy = -100.32186567 energy(sigma->0) = -100.30494725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8623079E+01 (-0.3092602E+01)
number of electron 50.0000135 magnetization
augmentation part 2.1125249 magnetization
Broyden mixing:
rms(total) = 0.11714E+01 rms(broyden)= 0.11710E+01
rms(prec ) = 0.13050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2793.06962304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65536216
PAW double counting = 3107.86213322 -3046.27886676
entropy T*S EENTRO = 0.02102412
eigenvalues EBANDS = -632.47918095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67340859 eV
energy without entropy = -91.69443271 energy(sigma->0) = -91.68041663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8207128E+00 (-0.1843029E+00)
number of electron 50.0000133 magnetization
augmentation part 2.0241812 magnetization
Broyden mixing:
rms(total) = 0.48323E+00 rms(broyden)= 0.48316E+00
rms(prec ) = 0.59036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
1.1423 1.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2819.48213384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75256783
PAW double counting = 4742.80291578 -4681.33602936
entropy T*S EENTRO = 0.01979735
eigenvalues EBANDS = -607.22555620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85269578 eV
energy without entropy = -90.87249313 energy(sigma->0) = -90.85929490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3840549E+00 (-0.5556624E-01)
number of electron 50.0000133 magnetization
augmentation part 2.0473435 magnetization
Broyden mixing:
rms(total) = 0.16934E+00 rms(broyden)= 0.16933E+00
rms(prec ) = 0.23123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2060 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2834.47167998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98184643
PAW double counting = 5449.36659018 -5387.90211673
entropy T*S EENTRO = 0.01890707
eigenvalues EBANDS = -593.07793049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46864086 eV
energy without entropy = -90.48754793 energy(sigma->0) = -90.47494322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8918073E-01 (-0.1393760E-01)
number of electron 50.0000133 magnetization
augmentation part 2.0509432 magnetization
Broyden mixing:
rms(total) = 0.43324E-01 rms(broyden)= 0.43301E-01
rms(prec ) = 0.86757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
2.3716 1.1085 1.1085 1.4822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2850.72567381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02308227
PAW double counting = 5762.41967641 -5701.01130207
entropy T*S EENTRO = 0.01870213
eigenvalues EBANDS = -577.71968772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37946013 eV
energy without entropy = -90.39816226 energy(sigma->0) = -90.38569417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6057451E-02 (-0.4872285E-02)
number of electron 50.0000133 magnetization
augmentation part 2.0398405 magnetization
Broyden mixing:
rms(total) = 0.32623E-01 rms(broyden)= 0.32609E-01
rms(prec ) = 0.55165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
2.2647 2.2647 0.9036 1.1135 1.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2859.70317559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39643937
PAW double counting = 5797.25581164 -5735.86196498
entropy T*S EENTRO = 0.01836542
eigenvalues EBANDS = -569.09462120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37340268 eV
energy without entropy = -90.39176810 energy(sigma->0) = -90.37952449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3496962E-02 (-0.7184948E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0417680 magnetization
Broyden mixing:
rms(total) = 0.15136E-01 rms(broyden)= 0.15135E-01
rms(prec ) = 0.33921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5454
2.6852 1.9455 1.0884 1.0884 1.2324 1.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2860.70267390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34866189
PAW double counting = 5746.55056462 -5685.12482828
entropy T*S EENTRO = 0.01830266
eigenvalues EBANDS = -568.08266930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37689964 eV
energy without entropy = -90.39520230 energy(sigma->0) = -90.38300053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3445688E-02 (-0.8120304E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0467164 magnetization
Broyden mixing:
rms(total) = 0.13804E-01 rms(broyden)= 0.13792E-01
rms(prec ) = 0.24240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
2.6365 2.6365 0.9582 1.1358 1.1358 1.0795 1.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2863.12070350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41493550
PAW double counting = 5742.55483931 -5681.11401410
entropy T*S EENTRO = 0.01827108
eigenvalues EBANDS = -565.74941627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38034533 eV
energy without entropy = -90.39861640 energy(sigma->0) = -90.38643569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2670271E-02 (-0.1804206E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0453045 magnetization
Broyden mixing:
rms(total) = 0.80467E-02 rms(broyden)= 0.80453E-02
rms(prec ) = 0.15319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
3.3410 2.5379 2.1153 0.9355 1.0904 1.0904 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2864.00915976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39964488
PAW double counting = 5722.48080304 -5661.03717802
entropy T*S EENTRO = 0.01819665
eigenvalues EBANDS = -564.85106505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38301560 eV
energy without entropy = -90.40121225 energy(sigma->0) = -90.38908115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3066542E-02 (-0.1399640E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0439206 magnetization
Broyden mixing:
rms(total) = 0.61202E-02 rms(broyden)= 0.61174E-02
rms(prec ) = 0.96414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7062
4.3596 2.4143 2.4143 1.1372 1.1372 1.0435 0.8876 0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2865.53053285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43906272
PAW double counting = 5734.40820940 -5672.96514354
entropy T*S EENTRO = 0.01810756
eigenvalues EBANDS = -563.37152808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38608214 eV
energy without entropy = -90.40418970 energy(sigma->0) = -90.39211799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2199194E-02 (-0.3752464E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0429622 magnetization
Broyden mixing:
rms(total) = 0.45662E-02 rms(broyden)= 0.45651E-02
rms(prec ) = 0.67983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
5.2038 2.6783 2.3006 1.4940 1.0522 1.0522 1.0832 1.0832 0.9241 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2866.06784333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45306864
PAW double counting = 5739.17310817 -5677.73307227
entropy T*S EENTRO = 0.01811026
eigenvalues EBANDS = -562.84739547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38828133 eV
energy without entropy = -90.40639160 energy(sigma->0) = -90.39431809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1510004E-02 (-0.7478715E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0449209 magnetization
Broyden mixing:
rms(total) = 0.33860E-02 rms(broyden)= 0.33819E-02
rms(prec ) = 0.47570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8731
5.8927 2.9651 2.6274 1.8186 1.0181 1.0181 1.1486 1.1486 1.1702 0.9255
0.8715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2865.96846572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43572273
PAW double counting = 5732.77208872 -5671.32753581
entropy T*S EENTRO = 0.01810785
eigenvalues EBANDS = -562.93545177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38979134 eV
energy without entropy = -90.40789919 energy(sigma->0) = -90.39582729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.8416777E-03 (-0.1384698E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0449477 magnetization
Broyden mixing:
rms(total) = 0.24349E-02 rms(broyden)= 0.24346E-02
rms(prec ) = 0.30826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
6.4487 3.0652 2.4778 2.1455 1.0249 1.0249 1.1406 1.1406 0.9913 0.9913
0.9044 1.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2866.05534601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43656571
PAW double counting = 5735.35980980 -5673.91564817
entropy T*S EENTRO = 0.01808678
eigenvalues EBANDS = -562.84984378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39063302 eV
energy without entropy = -90.40871979 energy(sigma->0) = -90.39666194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2044642E-03 (-0.6899962E-05)
number of electron 50.0000133 magnetization
augmentation part 2.0446516 magnetization
Broyden mixing:
rms(total) = 0.98493E-03 rms(broyden)= 0.98387E-03
rms(prec ) = 0.13386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8960
6.7562 3.3203 2.3834 2.3834 1.4677 1.0449 1.0449 1.1646 1.1646 1.0654
1.0654 0.8935 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2866.02567666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43460415
PAW double counting = 5735.64139912 -5674.19725872
entropy T*S EENTRO = 0.01808326
eigenvalues EBANDS = -562.87773129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39083748 eV
energy without entropy = -90.40892074 energy(sigma->0) = -90.39686523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.1713478E-03 (-0.2704866E-05)
number of electron 50.0000133 magnetization
augmentation part 2.0443416 magnetization
Broyden mixing:
rms(total) = 0.33683E-03 rms(broyden)= 0.33590E-03
rms(prec ) = 0.53834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
7.3533 4.0493 2.6495 2.3112 1.7366 1.0248 1.0248 1.1007 1.1007 1.0637
1.0637 0.9596 0.8609 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2866.03920361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43584369
PAW double counting = 5737.19384546 -5675.75014801
entropy T*S EENTRO = 0.01807187
eigenvalues EBANDS = -562.86516088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39100883 eV
energy without entropy = -90.40908070 energy(sigma->0) = -90.39703278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5312960E-04 (-0.5988489E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0442658 magnetization
Broyden mixing:
rms(total) = 0.53598E-03 rms(broyden)= 0.53587E-03
rms(prec ) = 0.67001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9377
7.5220 4.1193 2.6286 2.0634 2.0634 1.0668 1.0668 1.1860 1.1860 1.1914
1.1914 1.0210 0.9078 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2866.03858186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43593908
PAW double counting = 5737.44291928 -5675.99930833
entropy T*S EENTRO = 0.01807204
eigenvalues EBANDS = -562.86584483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39106196 eV
energy without entropy = -90.40913400 energy(sigma->0) = -90.39708597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.3739720E-04 (-0.5315263E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0442423 magnetization
Broyden mixing:
rms(total) = 0.48835E-03 rms(broyden)= 0.48828E-03
rms(prec ) = 0.61968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9807
7.7436 4.4865 2.6645 2.6645 2.2694 1.6961 1.0342 1.0342 1.1249 1.1249
1.0764 1.0764 0.9577 0.9577 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2866.03691810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43616037
PAW double counting = 5736.71101770 -5675.26757049
entropy T*S EENTRO = 0.01807874
eigenvalues EBANDS = -562.86761023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39109936 eV
energy without entropy = -90.40917810 energy(sigma->0) = -90.39712560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1778849E-04 (-0.4487612E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0443119 magnetization
Broyden mixing:
rms(total) = 0.29453E-03 rms(broyden)= 0.29444E-03
rms(prec ) = 0.36788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9418
7.7482 4.5749 2.8070 2.8070 2.1034 1.8726 1.0704 1.0704 1.0611 1.0611
1.1124 1.1124 1.0059 1.0059 0.8862 0.8862 0.8252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2866.01781038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43514378
PAW double counting = 5735.95497675 -5674.51131736
entropy T*S EENTRO = 0.01807857
eigenvalues EBANDS = -562.88593116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39111714 eV
energy without entropy = -90.40919572 energy(sigma->0) = -90.39714333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1729965E-05 (-0.3898575E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0443119 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.98059146
-Hartree energ DENC = -2866.01196554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43475481
PAW double counting = 5735.87360177 -5674.42983098
entropy T*S EENTRO = 0.01807485
eigenvalues EBANDS = -562.89149643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39111887 eV
energy without entropy = -90.40919372 energy(sigma->0) = -90.39714382
--------------------------------------------------------------------------------------------------------
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 -79.6583 2 -79.6599 3 -79.6551 4 -79.6824 5 -93.1117
6 -93.0795 7 -92.9878 8 -92.7602 9 -39.6590 10 -39.6381
11 -39.6313 12 -39.6218 13 -39.5598 14 -39.6712 15 -39.6632
16 -39.6583 17 -39.7677 18 -44.0643
E-fermi : -5.7609 XC(G=0): -2.6522 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2473 2.00000
2 -24.0250 2.00000
3 -23.6545 2.00000
4 -23.3309 2.00000
5 -14.0633 2.00000
6 -13.4232 2.00000
7 -12.6043 2.00000
8 -11.5728 2.00000
9 -10.5197 2.00000
10 -9.8238 2.00000
11 -9.4351 2.00000
12 -9.3453 2.00000
13 -8.9586 2.00000
14 -8.5952 2.00000
15 -8.4821 2.00000
16 -8.1934 2.00000
17 -7.8615 2.00000
18 -7.6140 2.00000
19 -7.1109 2.00000
20 -6.8988 2.00000
21 -6.7863 2.00000
22 -6.4665 2.00001
23 -6.3646 2.00017
24 -6.1374 2.02293
25 -5.9196 1.97669
26 -0.0072 0.00000
27 0.0712 0.00000
28 0.5775 0.00000
29 0.6300 0.00000
30 0.7140 0.00000
31 1.1732 0.00000
32 1.3750 0.00000
33 1.5299 0.00000
34 1.5859 0.00000
35 1.7668 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2479 2.00000
2 -24.0255 2.00000
3 -23.6549 2.00000
4 -23.3314 2.00000
5 -14.0635 2.00000
6 -13.4235 2.00000
7 -12.6047 2.00000
8 -11.5733 2.00000
9 -10.5192 2.00000
10 -9.8240 2.00000
11 -9.4372 2.00000
12 -9.3459 2.00000
13 -8.9585 2.00000
14 -8.5957 2.00000
15 -8.4817 2.00000
16 -8.1933 2.00000
17 -7.8625 2.00000
18 -7.6144 2.00000
19 -7.1135 2.00000
20 -6.9000 2.00000
21 -6.7875 2.00000
22 -6.4676 2.00001
23 -6.3665 2.00016
24 -6.1322 2.02472
25 -5.9247 1.98939
26 0.0703 0.00000
27 0.1324 0.00000
28 0.5342 0.00000
29 0.6834 0.00000
30 0.7595 0.00000
31 0.9352 0.00000
32 1.3085 0.00000
33 1.4458 0.00000
34 1.6550 0.00000
35 1.7447 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2479 2.00000
2 -24.0255 2.00000
3 -23.6549 2.00000
4 -23.3314 2.00000
5 -14.0629 2.00000
6 -13.4232 2.00000
7 -12.6065 2.00000
8 -11.5736 2.00000
9 -10.5165 2.00000
10 -9.8236 2.00000
11 -9.4349 2.00000
12 -9.3499 2.00000
13 -8.9582 2.00000
14 -8.5950 2.00000
15 -8.4856 2.00000
16 -8.1951 2.00000
17 -7.8639 2.00000
18 -7.6133 2.00000
19 -7.1113 2.00000
20 -6.8981 2.00000
21 -6.7837 2.00000
22 -6.4725 2.00001
23 -6.3634 2.00017
24 -6.1378 2.02281
25 -5.9142 1.96200
26 -0.0044 0.00000
27 0.1043 0.00000
28 0.5115 0.00000
29 0.6427 0.00000
30 0.9612 0.00000
31 1.0087 0.00000
32 1.0962 0.00000
33 1.5332 0.00000
34 1.5899 0.00000
35 1.6825 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2480 2.00000
2 -24.0255 2.00000
3 -23.6548 2.00000
4 -23.3313 2.00000
5 -14.0636 2.00000
6 -13.4233 2.00000
7 -12.6048 2.00000
8 -11.5735 2.00000
9 -10.5195 2.00000
10 -9.8245 2.00000
11 -9.4366 2.00000
12 -9.3453 2.00000
13 -8.9586 2.00000
14 -8.5951 2.00000
15 -8.4825 2.00000
16 -8.1938 2.00000
17 -7.8625 2.00000
18 -7.6149 2.00000
19 -7.1134 2.00000
20 -6.8967 2.00000
21 -6.7873 2.00000
22 -6.4678 2.00001
23 -6.3658 2.00016
24 -6.1380 2.02273
25 -5.9209 1.98014
26 0.0738 0.00000
27 0.1282 0.00000
28 0.5078 0.00000
29 0.6759 0.00000
30 0.7185 0.00000
31 1.0570 0.00000
32 1.2354 0.00000
33 1.4844 0.00000
34 1.6296 0.00000
35 1.6730 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2478 2.00000
2 -24.0255 2.00000
3 -23.6550 2.00000
4 -23.3313 2.00000
5 -14.0629 2.00000
6 -13.4232 2.00000
7 -12.6066 2.00000
8 -11.5734 2.00000
9 -10.5157 2.00000
10 -9.8233 2.00000
11 -9.4366 2.00000
12 -9.3500 2.00000
13 -8.9576 2.00000
14 -8.5950 2.00000
15 -8.4849 2.00000
16 -8.1945 2.00000
17 -7.8643 2.00000
18 -7.6130 2.00000
19 -7.1128 2.00000
20 -6.8989 2.00000
21 -6.7839 2.00000
22 -6.4729 2.00001
23 -6.3646 2.00017
24 -6.1316 2.02492
25 -5.9186 1.97421
26 0.0449 0.00000
27 0.1549 0.00000
28 0.5771 0.00000
29 0.6780 0.00000
30 0.8304 0.00000
31 1.0482 0.00000
32 1.1793 0.00000
33 1.3310 0.00000
34 1.5209 0.00000
35 1.6153 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2478 2.00000
2 -24.0255 2.00000
3 -23.6548 2.00000
4 -23.3315 2.00000
5 -14.0630 2.00000
6 -13.4230 2.00000
7 -12.6067 2.00000
8 -11.5738 2.00000
9 -10.5160 2.00000
10 -9.8240 2.00000
11 -9.4359 2.00000
12 -9.3495 2.00000
13 -8.9576 2.00000
14 -8.5944 2.00000
15 -8.4856 2.00000
16 -8.1949 2.00000
17 -7.8642 2.00000
18 -7.6134 2.00000
19 -7.1128 2.00000
20 -6.8956 2.00000
21 -6.7835 2.00000
22 -6.4733 2.00001
23 -6.3641 2.00017
24 -6.1377 2.02285
25 -5.9144 1.96252
26 0.0611 0.00000
27 0.1445 0.00000
28 0.5057 0.00000
29 0.6894 0.00000
30 0.8231 0.00000
31 1.0391 0.00000
32 1.1828 0.00000
33 1.3759 0.00000
34 1.5236 0.00000
35 1.6868 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2479 2.00000
2 -24.0254 2.00000
3 -23.6548 2.00000
4 -23.3315 2.00000
5 -14.0636 2.00000
6 -13.4234 2.00000
7 -12.6049 2.00000
8 -11.5734 2.00000
9 -10.5187 2.00000
10 -9.8243 2.00000
11 -9.4380 2.00000
12 -9.3455 2.00000
13 -8.9580 2.00000
14 -8.5950 2.00000
15 -8.4816 2.00000
16 -8.1933 2.00000
17 -7.8630 2.00000
18 -7.6148 2.00000
19 -7.1153 2.00000
20 -6.8974 2.00000
21 -6.7874 2.00000
22 -6.4684 2.00001
23 -6.3669 2.00016
24 -6.1319 2.02481
25 -5.9249 1.98995
26 0.0869 0.00000
27 0.2130 0.00000
28 0.5903 0.00000
29 0.6584 0.00000
30 0.8255 0.00000
31 0.9712 0.00000
32 1.2317 0.00000
33 1.3251 0.00000
34 1.4671 0.00000
35 1.6529 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2476 2.00000
2 -24.0250 2.00000
3 -23.6544 2.00000
4 -23.3311 2.00000
5 -14.0628 2.00000
6 -13.4229 2.00000
7 -12.6065 2.00000
8 -11.5732 2.00000
9 -10.5150 2.00000
10 -9.8235 2.00000
11 -9.4371 2.00000
12 -9.3494 2.00000
13 -8.9567 2.00000
14 -8.5939 2.00000
15 -8.4844 2.00000
16 -8.1940 2.00000
17 -7.8644 2.00000
18 -7.6126 2.00000
19 -7.1141 2.00000
20 -6.8959 2.00000
21 -6.7830 2.00000
22 -6.4736 2.00001
23 -6.3645 2.00017
24 -6.1310 2.02514
25 -5.9181 1.97281
26 0.0983 0.00000
27 0.1899 0.00000
28 0.5750 0.00000
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30 0.9303 0.00000
31 1.1196 0.00000
32 1.1694 0.00000
33 1.3252 0.00000
34 1.4849 0.00000
35 1.6177 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
13.674 -16.754 -0.046 -0.019 0.006 0.057 0.024 -0.008
-16.754 20.558 0.058 0.025 -0.008 -0.073 -0.031 0.010
-0.046 0.058 -10.246 0.015 -0.039 12.656 -0.020 0.052
-0.019 0.025 0.015 -10.248 0.063 -0.020 12.658 -0.084
0.006 -0.008 -0.039 0.063 -10.334 0.052 -0.084 12.774
0.057 -0.073 12.656 -0.020 0.052 -15.552 0.027 -0.070
0.024 -0.031 -0.020 12.658 -0.084 0.027 -15.555 0.113
-0.008 0.010 0.052 -0.084 12.774 -0.070 0.113 -15.710
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.159 0.066 -0.022 0.064 0.027 -0.009
0.573 0.140 0.148 0.062 -0.021 0.029 0.012 -0.004
0.159 0.148 2.277 -0.030 0.077 0.285 -0.020 0.053
0.066 0.062 -0.030 2.293 -0.126 -0.020 0.289 -0.086
-0.022 -0.021 0.077 -0.126 2.450 0.053 -0.087 0.405
0.064 0.029 0.285 -0.020 0.053 0.040 -0.006 0.015
0.027 0.012 -0.020 0.289 -0.087 -0.006 0.042 -0.024
-0.009 -0.004 0.053 -0.086 0.405 0.015 -0.024 0.075
------------------------ 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 -28.87243 1039.68888 -114.83793 -44.53833 -72.85046 -589.28864
Hartree 730.00801 1438.64779 697.38090 -56.52271 -46.36878 -433.08462
E(xc) -204.32644 -203.42830 -204.47312 0.12615 -0.02734 -0.25937
Local -1284.96008 -3024.56086 -1178.20033 111.33898 118.23217 1013.42273
n-local 16.99269 16.47731 15.86686 0.22342 -0.48510 -0.26853
augment 7.46134 6.10419 8.23217 -0.70192 0.07607 0.26896
Kinetic 753.42806 716.62168 765.65834 -9.62992 1.25561 8.82730
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7358005 -2.9162444 -2.8400564 0.2956681 -0.1678402 -0.3821718
in kB -4.3832376 -4.6723407 -4.5502740 0.4737128 -0.2689098 -0.6123069
external PRESSURE = -4.5352841 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
-----------------------------------------------------------------------------------------------
-.392E+02 0.185E+03 0.576E+02 0.419E+02 -.204E+03 -.655E+02 -.266E+01 0.187E+02 0.790E+01 -.110E-03 -.261E-03 0.343E-03
-.409E+02 -.416E+02 0.133E+03 0.306E+02 0.371E+02 -.145E+03 0.103E+02 0.450E+01 0.119E+02 0.716E-03 0.424E-03 0.274E-03
0.183E+02 0.552E+02 -.144E+03 -.594E+01 -.576E+02 0.154E+03 -.123E+02 0.230E+01 -.106E+02 -.379E-03 -.347E-03 0.739E-04
0.105E+03 -.142E+03 0.455E+02 -.130E+03 0.135E+03 -.730E+02 0.249E+02 0.697E+01 0.275E+02 -.467E-03 0.490E-03 0.505E-04
0.111E+03 0.137E+03 -.586E+01 -.114E+03 -.139E+03 0.560E+01 0.270E+01 0.222E+01 0.330E+00 -.670E-03 -.628E-03 0.174E-03
-.164E+03 0.607E+02 0.269E+02 0.168E+03 -.615E+02 -.266E+02 -.358E+01 0.853E+00 -.268E+00 0.104E-02 -.911E-03 0.378E-03
0.834E+02 -.400E+02 -.147E+03 -.854E+02 0.416E+02 0.150E+03 0.188E+01 -.170E+01 -.267E+01 -.328E-03 0.819E-03 -.806E-04
-.338E+02 -.144E+03 0.475E+02 0.338E+02 0.148E+03 -.477E+02 0.954E-02 -.354E+01 0.194E+00 -.579E-05 0.153E-02 0.434E-04
0.975E+01 0.428E+02 -.260E+02 -.979E+01 -.454E+02 0.278E+02 0.623E-01 0.262E+01 -.178E+01 -.621E-04 -.586E-04 0.329E-05
0.446E+02 0.146E+02 0.273E+02 -.470E+02 -.145E+02 -.293E+02 0.248E+01 -.106E+00 0.195E+01 -.293E-04 -.606E-04 0.724E-04
-.325E+02 0.262E+02 0.351E+02 0.340E+02 -.278E+02 -.376E+02 -.145E+01 0.158E+01 0.239E+01 0.717E-04 -.848E-04 -.959E-05
-.434E+02 0.102E+01 -.298E+02 0.453E+02 -.498E+00 0.322E+02 -.191E+01 -.509E+00 -.244E+01 0.824E-04 -.368E-04 0.445E-04
0.488E+02 0.691E+00 -.201E+02 -.520E+02 -.114E+01 0.205E+02 0.315E+01 0.408E+00 -.448E+00 -.225E-04 0.200E-04 0.155E-04
-.112E+02 -.160E+02 -.465E+02 0.127E+02 0.169E+02 0.491E+02 -.150E+01 -.843E+00 -.264E+01 -.225E-04 0.524E-04 0.354E-04
0.270E+02 -.268E+02 0.232E+02 -.299E+02 0.278E+02 -.238E+02 0.293E+01 -.100E+01 0.565E+00 0.403E-04 0.844E-04 0.218E-04
-.261E+02 -.238E+02 0.303E+02 0.280E+02 0.249E+02 -.325E+02 -.192E+01 -.107E+01 0.220E+01 -.177E-04 0.811E-04 0.759E-05
-.239E+02 -.286E+02 -.245E+02 0.249E+02 0.296E+02 0.272E+02 -.950E+00 -.104E+01 -.267E+01 -.222E-04 0.756E-04 -.131E-04
-.495E+02 -.848E+02 -.134E+02 0.551E+02 0.912E+02 0.142E+02 -.547E+01 -.635E+01 -.725E+00 -.313E-03 -.243E-03 -.272E-04
-----------------------------------------------------------------------------------------------
-.167E+02 -.240E+02 -.307E+02 -.711E-14 0.171E-12 -.178E-14 0.167E+02 0.240E+02 0.306E+02 -.497E-03 0.945E-03 0.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67921 2.39988 4.80596 -0.033382 -0.011107 0.015703
5.38110 4.77201 3.74098 -0.004572 0.025477 -0.029419
3.28169 3.72655 6.69266 0.051684 -0.046470 -0.007705
2.75642 6.30640 5.99795 -0.075343 0.031091 -0.025752
3.29751 2.42466 5.69194 -0.042463 0.023689 0.064803
5.93323 3.34070 4.31648 -0.026288 0.019421 -0.015686
2.62538 5.15464 7.17199 -0.065352 -0.098780 0.074032
5.35123 6.41838 3.74974 0.013894 0.021746 -0.045684
3.26985 1.19126 6.52532 0.021526 0.014833 -0.014774
2.12598 2.47697 4.77341 0.007541 0.006027 -0.020254
6.60681 2.61138 3.21423 0.035761 -0.008158 -0.011234
6.84074 3.58751 5.47329 0.015894 0.011534 -0.008632
1.17222 4.95654 7.38235 -0.080107 -0.040205 0.045090
3.34013 5.56672 8.41263 -0.000406 0.027178 -0.019759
3.96805 6.90330 3.47605 0.053565 -0.041943 -0.021132
6.27483 6.93194 2.69638 0.017149 0.002124 0.019526
5.79967 6.93351 5.08413 -0.020237 0.004698 -0.010915
3.39682 7.02283 6.10511 0.131134 0.058845 0.011793
-----------------------------------------------------------------------------------
total drift: 0.029580 0.007985 -0.003583
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3911188741 eV
energy without entropy= -90.4091937211 energy(sigma->0) = -90.39714382
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.215
2 1.232 2.978 0.005 4.215
3 1.235 2.978 0.005 4.217
4 1.244 2.951 0.010 4.206
5 0.671 0.957 0.307 1.935
6 0.671 0.959 0.309 1.939
7 0.674 0.965 0.303 1.942
8 0.686 0.976 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 160.605
User time (sec): 159.765
System time (sec): 0.840
Elapsed time (sec): 160.742
Maximum memory used (kb): 889608.
Average memory used (kb): N/A
Minor page faults: 113746
Major page faults: 0
Voluntary context switches: 2750