./iterations/neb0_image04_iter30_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:51:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.228 0.484- 5 1.63 6 1.66
2 0.533 0.479 0.395- 6 1.67 8 1.70
3 0.332 0.378 0.659- 7 1.61 5 1.66
4 0.331 0.622 0.579- 18 1.01 7 1.65
5 0.333 0.236 0.572- 10 1.48 9 1.49 1 1.63 3 1.66
6 0.593 0.329 0.436- 12 1.51 11 1.52 1 1.66 2 1.67
7 0.278 0.524 0.700- 14 1.46 13 1.46 3 1.61 4 1.65
8 0.510 0.647 0.404- 17 1.47 15 1.49 16 1.50 2 1.70
9 0.330 0.117 0.662- 5 1.49
10 0.216 0.234 0.481- 5 1.48
11 0.663 0.247 0.329- 6 1.52
12 0.692 0.331 0.551- 6 1.51
13 0.132 0.519 0.705- 7 1.46
14 0.340 0.559 0.826- 7 1.46
15 0.390 0.736 0.400- 8 1.49
16 0.568 0.689 0.272- 8 1.50
17 0.585 0.680 0.527- 8 1.47
18 0.315 0.718 0.550- 4 1.01
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)
0.469493030 0.227915540 0.483503200
0.533154780 0.479013030 0.394653080
0.332483480 0.377590780 0.658913990
0.330990150 0.622044620 0.578876620
0.333040300 0.236208710 0.572095670
0.593005700 0.328988610 0.436238060
0.277828480 0.523658560 0.699538090
0.510077160 0.647338210 0.404198810
0.330234190 0.116937350 0.662085030
0.215989220 0.233740760 0.481035140
0.662906230 0.246983770 0.328591290
0.691506010 0.331448940 0.551223400
0.132149800 0.519293960 0.705413760
0.340120330 0.559148190 0.826377990
0.389628460 0.735595780 0.399811430
0.567675920 0.688732850 0.272253570
0.584503470 0.680148320 0.526558050
0.315299420 0.717729990 0.549690830
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)
0.46949303 0.22791554 0.48350320
0.53315478 0.47901303 0.39465308
0.33248348 0.37759078 0.65891399
0.33099015 0.62204462 0.57887662
0.33304030 0.23620871 0.57209567
0.59300570 0.32898861 0.43623806
0.27782848 0.52365856 0.69953809
0.51007716 0.64733821 0.40419881
0.33023419 0.11693735 0.66208503
0.21598922 0.23374076 0.48103514
0.66290623 0.24698377 0.32859129
0.69150601 0.33144894 0.55122340
0.13214980 0.51929396 0.70541376
0.34012033 0.55914819 0.82637799
0.38962846 0.73559578 0.39981143
0.56767592 0.68873285 0.27225357
0.58450347 0.68014832 0.52655805
0.31529942 0.71772999 0.54969083
position of ions in cartesian coordinates (Angst):
4.69493030 2.27915540 4.83503200
5.33154780 4.79013030 3.94653080
3.32483480 3.77590780 6.58913990
3.30990150 6.22044620 5.78876620
3.33040300 2.36208710 5.72095670
5.93005700 3.28988610 4.36238060
2.77828480 5.23658560 6.99538090
5.10077160 6.47338210 4.04198810
3.30234190 1.16937350 6.62085030
2.15989220 2.33740760 4.81035140
6.62906230 2.46983770 3.28591290
6.91506010 3.31448940 5.51223400
1.32149800 5.19293960 7.05413760
3.40120330 5.59148190 8.26377990
3.89628460 7.35595780 3.99811430
5.67675920 6.88732850 2.72253570
5.84503470 6.80148320 5.26558050
3.15299420 7.17729990 5.49690830
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1339
Maximum index for augmentation-charges 4064 (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) : 0.3683376E+03 (-0.1429971E+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 = 1025.78719820
-Hartree energ DENC = -2822.31579717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10624364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01970101
eigenvalues EBANDS = -267.94513954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.33762211 eV
energy without entropy = 368.35732312 energy(sigma->0) = 368.34418911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3634399E+03 (-0.3516604E+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 = 1025.78719820
-Hartree energ DENC = -2822.31579717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10624364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00623944
eigenvalues EBANDS = -631.41098245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.89771966 eV
energy without entropy = 4.89148021 energy(sigma->0) = 4.89563984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9954487E+02 (-0.9917406E+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 = 1025.78719820
-Hartree energ DENC = -2822.31579717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10624364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01994403
eigenvalues EBANDS = -730.96955500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.64714831 eV
energy without entropy = -94.66709234 energy(sigma->0) = -94.65379632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4493515E+01 (-0.4482123E+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 = 1025.78719820
-Hartree energ DENC = -2822.31579717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10624364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02635569
eigenvalues EBANDS = -735.46948177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.14066342 eV
energy without entropy = -99.16701911 energy(sigma->0) = -99.14944865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8765798E-01 (-0.8762342E-01)
number of electron 50.0000101 magnetization
augmentation part 2.6691138 magnetization
Broyden mixing:
rms(total) = 0.22042E+01 rms(broyden)= 0.22031E+01
rms(prec ) = 0.27161E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2822.31579717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10624364
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02619831
eigenvalues EBANDS = -735.55698237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.22832140 eV
energy without entropy = -99.25451971 energy(sigma->0) = -99.23705417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8499881E+01 (-0.3003719E+01)
number of electron 50.0000087 magnetization
augmentation part 2.1088281 magnetization
Broyden mixing:
rms(total) = 0.11452E+01 rms(broyden)= 0.11448E+01
rms(prec ) = 0.12828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2924.18966308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71204142
PAW double counting = 3070.76005520 -3009.14735537
entropy T*S EENTRO = 0.02123928
eigenvalues EBANDS = -630.30710697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72844013 eV
energy without entropy = -90.74967941 energy(sigma->0) = -90.73551989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8607609E+00 (-0.1675450E+00)
number of electron 50.0000086 magnetization
augmentation part 2.0254488 magnetization
Broyden mixing:
rms(total) = 0.47974E+00 rms(broyden)= 0.47968E+00
rms(prec ) = 0.59036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
1.1185 1.4250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2949.55162895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72258733
PAW double counting = 4626.77816314 -4565.27668348
entropy T*S EENTRO = 0.01892956
eigenvalues EBANDS = -605.98139622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86767923 eV
energy without entropy = -89.88660879 energy(sigma->0) = -89.87398908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4049711E+00 (-0.6272090E-01)
number of electron 50.0000086 magnetization
augmentation part 2.0475669 magnetization
Broyden mixing:
rms(total) = 0.16193E+00 rms(broyden)= 0.16191E+00
rms(prec ) = 0.22663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
2.1599 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2965.25722903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98545453
PAW double counting = 5335.44506208 -5273.94988699
entropy T*S EENTRO = 0.01889783
eigenvalues EBANDS = -591.12735596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46270815 eV
energy without entropy = -89.48160598 energy(sigma->0) = -89.46900743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8988216E-01 (-0.1302634E-01)
number of electron 50.0000085 magnetization
augmentation part 2.0492759 magnetization
Broyden mixing:
rms(total) = 0.44922E-01 rms(broyden)= 0.44900E-01
rms(prec ) = 0.91879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
2.3597 1.0917 1.0917 1.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2981.23942257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96418079
PAW double counting = 5596.49934510 -5535.06106662
entropy T*S EENTRO = 0.01744204
eigenvalues EBANDS = -575.97565413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37282599 eV
energy without entropy = -89.39026803 energy(sigma->0) = -89.37864000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.9825903E-02 (-0.4298842E-02)
number of electron 50.0000085 magnetization
augmentation part 2.0393295 magnetization
Broyden mixing:
rms(total) = 0.32733E-01 rms(broyden)= 0.32720E-01
rms(prec ) = 0.59561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
2.3425 2.3425 0.9447 1.1413 1.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2989.89577784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32393569
PAW double counting = 5631.17181657 -5569.74645985
entropy T*S EENTRO = 0.01589721
eigenvalues EBANDS = -567.65476125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36300009 eV
energy without entropy = -89.37889729 energy(sigma->0) = -89.36829916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4189786E-02 (-0.1249047E-02)
number of electron 50.0000085 magnetization
augmentation part 2.0459860 magnetization
Broyden mixing:
rms(total) = 0.14967E-01 rms(broyden)= 0.14958E-01
rms(prec ) = 0.33897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
2.5340 2.4140 1.0039 1.0039 1.1277 1.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2991.84083804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27088353
PAW double counting = 5558.72236377 -5497.25266425
entropy T*S EENTRO = 0.01534711
eigenvalues EBANDS = -565.70463139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36718987 eV
energy without entropy = -89.38253699 energy(sigma->0) = -89.37230558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1344795E-02 (-0.2986116E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0448730 magnetization
Broyden mixing:
rms(total) = 0.12566E-01 rms(broyden)= 0.12564E-01
rms(prec ) = 0.24610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6171
2.9903 2.5539 0.9293 1.2707 1.2707 1.1523 1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2994.45733137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36362280
PAW double counting = 5570.65571473 -5509.18571143
entropy T*S EENTRO = 0.01498215
eigenvalues EBANDS = -563.18216094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36853467 eV
energy without entropy = -89.38351682 energy(sigma->0) = -89.37352872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) :-0.5011678E-02 (-0.4842819E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0421655 magnetization
Broyden mixing:
rms(total) = 0.98546E-02 rms(broyden)= 0.98478E-02
rms(prec ) = 0.15776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6798
3.5307 2.3832 2.3832 1.1401 1.1401 0.9470 0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2996.56811231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39457896
PAW double counting = 5570.54687174 -5509.07138905
entropy T*S EENTRO = 0.01452272
eigenvalues EBANDS = -561.11236781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37354634 eV
energy without entropy = -89.38806907 energy(sigma->0) = -89.37838725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.2247395E-02 (-0.9337053E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0420698 magnetization
Broyden mixing:
rms(total) = 0.67559E-02 rms(broyden)= 0.67554E-02
rms(prec ) = 0.10469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6595
3.9934 2.4453 2.4453 1.1553 1.1553 0.9734 0.9734 0.9692 0.8253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2997.40781042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41705546
PAW double counting = 5576.50975887 -5515.03357081
entropy T*S EENTRO = 0.01448851
eigenvalues EBANDS = -560.29806475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37579374 eV
energy without entropy = -89.39028225 energy(sigma->0) = -89.38062324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2455094E-02 (-0.1387661E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0429836 magnetization
Broyden mixing:
rms(total) = 0.38800E-02 rms(broyden)= 0.38739E-02
rms(prec ) = 0.63400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7689
5.2137 2.7267 2.1643 1.4296 1.1132 1.1132 0.9252 1.0213 0.9910 0.9910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2997.52053282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40613903
PAW double counting = 5570.47872137 -5509.00190835
entropy T*S EENTRO = 0.01451657
eigenvalues EBANDS = -560.17753404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37824883 eV
energy without entropy = -89.39276541 energy(sigma->0) = -89.38308769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.1329150E-02 (-0.1662961E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0431361 magnetization
Broyden mixing:
rms(total) = 0.26503E-02 rms(broyden)= 0.26500E-02
rms(prec ) = 0.41780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8046
5.7943 2.6765 2.4337 1.6564 1.0101 1.0101 0.9169 1.0487 1.0487 1.1274
1.1274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2997.55528608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39737288
PAW double counting = 5567.65167340 -5506.17418759
entropy T*S EENTRO = 0.01449706
eigenvalues EBANDS = -560.13599705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37957798 eV
energy without entropy = -89.39407505 energy(sigma->0) = -89.38441034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1137304E-02 (-0.1844052E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0429599 magnetization
Broyden mixing:
rms(total) = 0.84713E-03 rms(broyden)= 0.84495E-03
rms(prec ) = 0.16899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9329
6.7526 3.2799 2.4756 2.1653 1.0058 1.0058 1.1097 1.1097 1.2499 1.0575
1.0575 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2997.66733993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39900489
PAW double counting = 5570.68166200 -5509.20506778
entropy T*S EENTRO = 0.01449292
eigenvalues EBANDS = -560.02581679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38071529 eV
energy without entropy = -89.39520821 energy(sigma->0) = -89.38554626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.5165280E-03 (-0.5833962E-05)
number of electron 50.0000085 magnetization
augmentation part 2.0430174 magnetization
Broyden mixing:
rms(total) = 0.83531E-03 rms(broyden)= 0.83487E-03
rms(prec ) = 0.11851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9544
7.1393 3.7317 2.6046 2.1519 1.0138 1.0138 1.3609 1.1334 1.1334 1.1322
1.1322 0.9301 0.9301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2997.61252381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39462947
PAW double counting = 5570.82661122 -5509.35000270
entropy T*S EENTRO = 0.01449910
eigenvalues EBANDS = -560.07679450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38123182 eV
energy without entropy = -89.39573092 energy(sigma->0) = -89.38606485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1391576E-03 (-0.7697160E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0429797 magnetization
Broyden mixing:
rms(total) = 0.47444E-03 rms(broyden)= 0.47440E-03
rms(prec ) = 0.68739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0133
7.4507 4.1861 2.5349 2.5349 1.9173 1.0195 1.0195 1.1350 1.1350 1.1427
1.1427 1.1046 0.9315 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2997.61894237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39499298
PAW double counting = 5571.15976023 -5509.68320795
entropy T*S EENTRO = 0.01449729
eigenvalues EBANDS = -560.07082054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38137097 eV
energy without entropy = -89.39586826 energy(sigma->0) = -89.38620340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.1189091E-03 (-0.2680357E-05)
number of electron 50.0000085 magnetization
augmentation part 2.0428918 magnetization
Broyden mixing:
rms(total) = 0.52099E-03 rms(broyden)= 0.52059E-03
rms(prec ) = 0.66905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9642
7.5873 4.3538 2.6822 2.5023 1.9601 1.0213 1.0213 1.0592 1.0592 1.1309
1.1309 1.2051 0.9100 0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2997.60449375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39484204
PAW double counting = 5571.00653987 -5509.53006175
entropy T*S EENTRO = 0.01449898
eigenvalues EBANDS = -560.08516467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38148988 eV
energy without entropy = -89.39598886 energy(sigma->0) = -89.38632288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1034392E-04 (-0.2738534E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0428974 magnetization
Broyden mixing:
rms(total) = 0.33610E-03 rms(broyden)= 0.33603E-03
rms(prec ) = 0.42399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9415
7.6742 4.4569 2.6280 2.6280 2.0109 1.1503 1.1503 1.0167 1.0167 1.2652
1.1083 1.1083 0.9234 0.9234 1.0018 1.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2997.60555689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39492223
PAW double counting = 5571.03350467 -5509.55701270
entropy T*S EENTRO = 0.01450134
eigenvalues EBANDS = -560.08420827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38150023 eV
energy without entropy = -89.39600157 energy(sigma->0) = -89.38633401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.1142647E-04 (-0.3714412E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0429202 magnetization
Broyden mixing:
rms(total) = 0.22635E-03 rms(broyden)= 0.22613E-03
rms(prec ) = 0.29239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9477
7.7743 4.7435 2.8528 2.5772 2.0970 1.6620 1.0607 1.0607 1.0066 1.0066
1.1426 1.1426 1.0901 1.0901 0.9524 0.9524 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2997.60191897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39468862
PAW double counting = 5570.81060416 -5509.33404348
entropy T*S EENTRO = 0.01450399
eigenvalues EBANDS = -560.08769537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38151165 eV
energy without entropy = -89.39601565 energy(sigma->0) = -89.38634632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.6612332E-05 (-0.1177096E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0429202 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.78719820
-Hartree energ DENC = -2997.59854586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39446987
PAW double counting = 5570.60528073 -5509.12862591
entropy T*S EENTRO = 0.01450371
eigenvalues EBANDS = -560.09095020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38151826 eV
energy without entropy = -89.39602198 energy(sigma->0) = -89.38635284
--------------------------------------------------------------------------------------------------------
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 -79.5036 2 -79.3968 3 -79.7158 4 -79.9974 5 -93.1047
6 -93.1360 7 -93.0581 8 -92.7984 9 -39.6826 10 -39.6185
11 -39.4230 12 -39.3551 13 -39.8468 14 -39.7909 15 -39.8390
16 -39.1007 17 -39.5577 18 -43.8748
E-fermi : -5.5143 XC(G=0): -2.6196 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3542 2.00000
2 -23.8821 2.00000
3 -23.4774 2.00000
4 -23.0520 2.00000
5 -14.2546 2.00000
6 -13.3459 2.00000
7 -12.8839 2.00000
8 -11.5156 2.00000
9 -10.4868 2.00000
10 -10.1076 2.00000
11 -9.3871 2.00000
12 -9.2884 2.00000
13 -8.7554 2.00000
14 -8.7202 2.00000
15 -8.3174 2.00000
16 -8.1765 2.00000
17 -7.8842 2.00000
18 -7.2575 2.00000
19 -7.1499 2.00000
20 -6.9819 2.00000
21 -6.8451 2.00000
22 -6.1675 2.00004
23 -6.1202 2.00016
24 -5.9449 2.00946
25 -5.6791 1.99173
26 -0.3731 -0.00000
27 0.0506 0.00000
28 0.3729 0.00000
29 0.6414 0.00000
30 0.7944 0.00000
31 1.1603 0.00000
32 1.3641 0.00000
33 1.4601 0.00000
34 1.6442 0.00000
35 1.6798 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3546 2.00000
2 -23.8827 2.00000
3 -23.4778 2.00000
4 -23.0525 2.00000
5 -14.2549 2.00000
6 -13.3462 2.00000
7 -12.8843 2.00000
8 -11.5162 2.00000
9 -10.4855 2.00000
10 -10.1085 2.00000
11 -9.3880 2.00000
12 -9.2898 2.00000
13 -8.7557 2.00000
14 -8.7194 2.00000
15 -8.3178 2.00000
16 -8.1770 2.00000
17 -7.8854 2.00000
18 -7.2582 2.00000
19 -7.1511 2.00000
20 -6.9837 2.00000
21 -6.8465 2.00000
22 -6.1675 2.00004
23 -6.1186 2.00017
24 -5.9462 2.00923
25 -5.6827 2.00004
26 -0.3476 -0.00000
27 0.1550 0.00000
28 0.4206 0.00000
29 0.6566 0.00000
30 0.7119 0.00000
31 0.9905 0.00000
32 1.1423 0.00000
33 1.4876 0.00000
34 1.6321 0.00000
35 1.7121 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3547 2.00000
2 -23.8826 2.00000
3 -23.4778 2.00000
4 -23.0525 2.00000
5 -14.2537 2.00000
6 -13.3468 2.00000
7 -12.8866 2.00000
8 -11.5154 2.00000
9 -10.4815 2.00000
10 -10.1081 2.00000
11 -9.3887 2.00000
12 -9.2972 2.00000
13 -8.7561 2.00000
14 -8.7180 2.00000
15 -8.3205 2.00000
16 -8.1780 2.00000
17 -7.8842 2.00000
18 -7.2593 2.00000
19 -7.1423 2.00000
20 -6.9814 2.00000
21 -6.8424 2.00000
22 -6.1679 2.00004
23 -6.1206 2.00016
24 -5.9534 2.00809
25 -5.6744 1.98028
26 -0.3607 -0.00000
27 0.0403 0.00000
28 0.3290 0.00000
29 0.6422 0.00000
30 0.9150 0.00000
31 0.9960 0.00000
32 1.2376 0.00000
33 1.4662 0.00000
34 1.5383 0.00000
35 1.7195 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3547 2.00000
2 -23.8826 2.00000
3 -23.4778 2.00000
4 -23.0525 2.00000
5 -14.2550 2.00000
6 -13.3461 2.00000
7 -12.8843 2.00000
8 -11.5163 2.00000
9 -10.4865 2.00000
10 -10.1082 2.00000
11 -9.3878 2.00000
12 -9.2885 2.00000
13 -8.7567 2.00000
14 -8.7206 2.00000
15 -8.3177 2.00000
16 -8.1765 2.00000
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18 -7.2577 2.00000
19 -7.1510 2.00000
20 -6.9828 2.00000
21 -6.8452 2.00000
22 -6.1702 2.00004
23 -6.1211 2.00015
24 -5.9429 2.00981
25 -5.6805 1.99500
26 -0.3693 -0.00000
27 0.1349 0.00000
28 0.4089 0.00000
29 0.5929 0.00000
30 0.8114 0.00000
31 1.1157 0.00000
32 1.2104 0.00000
33 1.3840 0.00000
34 1.5358 0.00000
35 1.7557 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3546 2.00000
2 -23.8826 2.00000
3 -23.4777 2.00000
4 -23.0525 2.00000
5 -14.2537 2.00000
6 -13.3468 2.00000
7 -12.8866 2.00000
8 -11.5155 2.00000
9 -10.4800 2.00000
10 -10.1083 2.00000
11 -9.3892 2.00000
12 -9.2981 2.00000
13 -8.7558 2.00000
14 -8.7167 2.00000
15 -8.3203 2.00000
16 -8.1781 2.00000
17 -7.8849 2.00000
18 -7.2588 2.00000
19 -7.1425 2.00000
20 -6.9823 2.00000
21 -6.8434 2.00000
22 -6.1671 2.00004
23 -6.1182 2.00017
24 -5.9542 2.00796
25 -5.6776 1.98835
26 -0.3473 -0.00000
27 0.1230 0.00000
28 0.4398 0.00000
29 0.5617 0.00000
30 0.8648 0.00000
31 1.1120 0.00000
32 1.1519 0.00000
33 1.2722 0.00000
34 1.4767 0.00000
35 1.6395 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3545 2.00000
2 -23.8826 2.00000
3 -23.4778 2.00000
4 -23.0525 2.00000
5 -14.2537 2.00000
6 -13.3467 2.00000
7 -12.8866 2.00000
8 -11.5155 2.00000
9 -10.4809 2.00000
10 -10.1081 2.00000
11 -9.3890 2.00000
12 -9.2969 2.00000
13 -8.7569 2.00000
14 -8.7180 2.00000
15 -8.3204 2.00000
16 -8.1776 2.00000
17 -7.8848 2.00000
18 -7.2586 2.00000
19 -7.1426 2.00000
20 -6.9813 2.00000
21 -6.8419 2.00000
22 -6.1699 2.00004
23 -6.1206 2.00016
24 -5.9508 2.00848
25 -5.6751 1.98212
26 -0.3642 -0.00000
27 0.0649 0.00000
28 0.4248 0.00000
29 0.6806 0.00000
30 0.8866 0.00000
31 0.9732 0.00000
32 1.2476 0.00000
33 1.3651 0.00000
34 1.4487 0.00000
35 1.5947 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3547 2.00000
2 -23.8826 2.00000
3 -23.4778 2.00000
4 -23.0525 2.00000
5 -14.2549 2.00000
6 -13.3461 2.00000
7 -12.8843 2.00000
8 -11.5164 2.00000
9 -10.4851 2.00000
10 -10.1085 2.00000
11 -9.3883 2.00000
12 -9.2895 2.00000
13 -8.7566 2.00000
14 -8.7190 2.00000
15 -8.3177 2.00000
16 -8.1766 2.00000
17 -7.8861 2.00000
18 -7.2576 2.00000
19 -7.1512 2.00000
20 -6.9837 2.00000
21 -6.8461 2.00000
22 -6.1693 2.00004
23 -6.1187 2.00017
24 -5.9438 2.00965
25 -5.6835 2.00169
26 -0.3493 -0.00000
27 0.1970 0.00000
28 0.4779 0.00000
29 0.6211 0.00000
30 0.8640 0.00000
31 0.9603 0.00000
32 1.1827 0.00000
33 1.3276 0.00000
34 1.5295 0.00000
35 1.6525 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3543 2.00000
2 -23.8822 2.00000
3 -23.4774 2.00000
4 -23.0521 2.00000
5 -14.2535 2.00000
6 -13.3465 2.00000
7 -12.8863 2.00000
8 -11.5153 2.00000
9 -10.4793 2.00000
10 -10.1080 2.00000
11 -9.3891 2.00000
12 -9.2976 2.00000
13 -8.7565 2.00000
14 -8.7161 2.00000
15 -8.3199 2.00000
16 -8.1773 2.00000
17 -7.8850 2.00000
18 -7.2578 2.00000
19 -7.1420 2.00000
20 -6.9816 2.00000
21 -6.8424 2.00000
22 -6.1685 2.00004
23 -6.1177 2.00017
24 -5.9514 2.00839
25 -5.6775 1.98810
26 -0.3508 -0.00000
27 0.1348 0.00000
28 0.4815 0.00000
29 0.5870 0.00000
30 0.9878 0.00000
31 1.0945 0.00000
32 1.2354 0.00000
33 1.2750 0.00000
34 1.4049 0.00000
35 1.6248 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
13.648 -16.720 -0.050 -0.022 0.012 0.062 0.028 -0.016
-16.720 20.514 0.063 0.028 -0.016 -0.080 -0.036 0.020
-0.050 0.063 -10.220 0.013 -0.037 12.620 -0.018 0.049
-0.022 0.028 0.013 -10.218 0.062 -0.018 12.616 -0.083
0.012 -0.016 -0.037 0.062 -10.299 0.049 -0.083 12.724
0.062 -0.080 12.620 -0.018 0.049 -15.501 0.024 -0.066
0.028 -0.036 -0.018 12.616 -0.083 0.024 -15.496 0.112
-0.016 0.020 0.049 -0.083 12.724 -0.066 0.112 -15.641
total augmentation occupancy for first ion, spin component: 1
3.001 0.567 0.170 0.079 -0.046 0.069 0.032 -0.018
0.567 0.140 0.162 0.071 -0.038 0.032 0.014 -0.008
0.170 0.162 2.271 -0.022 0.065 0.289 -0.018 0.050
0.079 0.071 -0.022 2.288 -0.121 -0.018 0.289 -0.085
-0.046 -0.038 0.065 -0.121 2.441 0.050 -0.085 0.398
0.069 0.032 0.289 -0.018 0.050 0.041 -0.005 0.014
0.032 0.014 -0.018 0.289 -0.085 -0.005 0.042 -0.024
-0.018 -0.008 0.050 -0.085 0.398 0.014 -0.024 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -69.89576 1265.32371 -169.64287 -106.01940 -83.65525 -683.36103
Hartree 708.26956 1635.97959 653.35967 -59.34756 -45.53338 -481.39294
E(xc) -204.24461 -203.01627 -204.22953 -0.04815 -0.22603 -0.57723
Local -1228.18985 -3441.09635 -1079.41592 160.29974 122.68299 1150.14990
n-local 15.69785 15.13705 15.83093 -3.12525 0.21170 1.22381
augment 8.04100 5.83136 8.20387 0.70427 0.34516 0.47235
Kinetic 761.72835 705.29052 767.07104 10.42938 6.70807 12.09765
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0604050 -9.0173375 -1.2897551 2.8930183 0.5332594 -1.3874878
in kB -1.6989569 -14.4473737 -2.0664164 4.6351283 0.8543761 -2.2230015
external PRESSURE = -6.0709157 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
-----------------------------------------------------------------------------------------------
-.455E+02 0.195E+03 0.649E+02 0.506E+02 -.216E+03 -.741E+02 -.474E+01 0.205E+02 0.892E+01 0.423E-03 -.338E-03 -.252E-03
-.674E+02 -.373E+02 0.140E+03 0.621E+02 0.365E+02 -.150E+03 0.508E+01 0.419E+00 0.991E+01 0.477E-03 -.100E-03 0.345E-03
0.421E+02 0.662E+02 -.150E+03 -.304E+02 -.702E+02 0.157E+03 -.114E+02 0.268E+01 -.799E+01 -.222E-03 -.224E-04 -.239E-03
0.591E+02 -.138E+03 -.242E+01 -.437E+02 0.123E+03 -.111E+02 -.157E+02 0.169E+02 0.129E+02 0.316E-03 0.307E-03 -.204E-03
0.118E+03 0.139E+03 -.236E+02 -.120E+03 -.142E+03 0.219E+02 0.181E+01 0.300E+01 0.194E+01 -.932E-04 -.490E-03 -.243E-03
-.167E+03 0.530E+02 0.454E+02 0.170E+03 -.562E+02 -.436E+02 -.399E+01 0.319E+01 -.167E+01 0.467E-03 -.807E-03 0.131E-03
0.109E+03 -.628E+02 -.153E+03 -.111E+03 0.628E+02 0.156E+03 0.203E+01 0.226E+00 -.319E+01 -.563E-04 0.660E-03 -.150E-03
-.345E+02 -.132E+03 0.622E+02 0.399E+02 0.139E+03 -.632E+02 -.430E+01 -.796E+01 0.466E+00 -.113E-03 0.102E-02 0.101E-03
0.104E+02 0.407E+02 -.292E+02 -.104E+02 -.431E+02 0.312E+02 0.470E-01 0.252E+01 -.186E+01 -.256E-04 -.760E-04 -.511E-04
0.457E+02 0.166E+02 0.263E+02 -.483E+02 -.166E+02 -.283E+02 0.250E+01 0.637E-01 0.198E+01 -.178E-04 -.557E-04 -.328E-05
-.323E+02 0.252E+02 0.343E+02 0.333E+02 -.262E+02 -.363E+02 -.139E+01 0.170E+01 0.202E+01 0.182E-04 -.484E-04 0.446E-04
-.448E+02 0.616E+01 -.274E+02 0.465E+02 -.580E+01 0.295E+02 -.196E+01 0.483E-01 -.227E+01 0.184E-04 -.339E-04 -.679E-04
0.517E+02 -.541E+01 -.160E+02 -.557E+02 0.541E+01 0.162E+02 0.332E+01 0.145E+00 -.120E+00 -.504E-04 0.296E-04 0.111E-04
-.799E+01 -.164E+02 -.504E+02 0.961E+01 0.174E+02 0.539E+02 -.147E+01 -.786E+00 -.291E+01 -.188E-05 0.790E-04 0.390E-04
0.195E+02 -.370E+02 0.250E+02 -.221E+02 0.387E+02 -.257E+02 0.226E+01 -.185E+01 0.276E+00 0.582E-04 0.431E-04 0.259E-04
-.186E+02 -.234E+02 0.392E+02 0.200E+02 0.243E+02 -.417E+02 -.111E+01 -.822E+00 0.271E+01 0.101E-05 0.111E-03 0.917E-05
-.358E+02 -.276E+02 -.249E+02 0.377E+02 0.287E+02 0.277E+02 -.161E+01 -.621E+00 -.274E+01 -.580E-04 0.788E-04 -.368E-04
0.271E+02 -.948E+02 0.183E+02 -.281E+02 0.997E+02 -.196E+02 0.953E+00 -.668E+01 0.224E+01 0.809E-04 -.204E-03 0.730E-04
-----------------------------------------------------------------------------------------------
0.297E+02 -.327E+02 -.207E+02 -.355E-13 0.142E-13 -.711E-13 -.297E+02 0.327E+02 0.207E+02 0.122E-02 0.150E-03 -.469E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69493 2.27916 4.83503 0.354133 0.298491 -0.244708
5.33155 4.79013 3.94653 -0.244159 -0.329649 0.102047
3.32483 3.77591 6.58914 0.208345 -1.259064 -0.222276
3.30990 6.22045 5.78877 -0.229888 1.460395 -0.524966
3.33040 2.36209 5.72096 -0.149857 0.303307 0.239342
5.93006 3.28989 4.36238 -0.110149 -0.021407 0.123266
2.77828 5.23659 6.99538 0.020213 0.194683 -0.125116
5.10077 6.47338 4.04199 1.107724 -0.901880 -0.529440
3.30234 1.16937 6.62085 0.011572 0.194981 0.069880
2.15989 2.33741 4.81035 -0.136893 0.040642 -0.039543
6.62906 2.46984 3.28591 -0.385270 0.717536 0.007720
6.91506 3.31449 5.51223 -0.290297 0.410974 -0.215724
1.32150 5.19294 7.05414 -0.610802 0.143840 0.076464
3.40120 5.59148 8.26378 0.146572 0.219533 0.528463
3.89628 7.35596 3.99811 -0.278879 -0.190079 -0.339029
5.67676 6.88733 2.72254 0.322751 0.037003 0.136522
5.84503 6.80148 5.26558 0.309258 0.468527 0.079587
3.15299 7.17730 5.49691 -0.044373 -1.787832 0.877511
-----------------------------------------------------------------------------------
total drift: -0.005938 -0.002239 0.001610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3815182649 eV
energy without entropy= -89.3960219785 energy(sigma->0) = -89.38635284
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.966 0.006 4.211
2 1.229 2.948 0.004 4.180
3 1.232 2.988 0.004 4.225
4 1.240 2.953 0.007 4.201
5 0.671 0.956 0.306 1.933
6 0.662 0.916 0.282 1.860
7 0.678 0.989 0.324 1.991
8 0.680 0.933 0.197 1.810
9 0.152 0.001 0.000 0.152
10 0.153 0.001 0.000 0.154
11 0.148 0.001 0.000 0.148
12 0.149 0.001 0.000 0.150
13 0.156 0.001 0.000 0.157
14 0.156 0.001 0.000 0.157
15 0.155 0.001 0.000 0.155
16 0.152 0.001 0.000 0.152
17 0.154 0.001 0.000 0.154
18 0.138 0.005 0.000 0.143
--------------------------------------------------
tot 9.14 15.66 1.13 25.93
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 160.790
User time (sec): 159.886
System time (sec): 0.904
Elapsed time (sec): 161.328
Maximum memory used (kb): 892804.
Average memory used (kb): N/A
Minor page faults: 176273
Major page faults: 0
Voluntary context switches: 5089