iterations/neb0_image01_iter155_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 03:43:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.252 0.477- 5 1.64 6 1.64
2 0.556 0.476 0.355- 6 1.63 8 1.65
3 0.326 0.378 0.669- 5 1.64 7 1.65
4 0.267 0.643 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.257 0.514 0.731- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.537 0.639 0.365- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.325 0.125 0.644- 5 1.49
10 0.211 0.260 0.473- 5 1.49
11 0.668 0.252 0.327- 6 1.48
12 0.684 0.366 0.545- 6 1.49
13 0.112 0.493 0.750- 7 1.48
14 0.329 0.540 0.859- 7 1.49
15 0.398 0.674 0.325- 8 1.49
16 0.636 0.707 0.276- 8 1.49
17 0.559 0.687 0.505- 8 1.50
18 0.355 0.680 0.609- 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)
0.465045040 0.251738410 0.476723600
0.555898260 0.476091790 0.354912870
0.325592190 0.377530440 0.669439000
0.267220220 0.642934230 0.628455910
0.327466350 0.251060930 0.565673060
0.597615720 0.335582730 0.427318200
0.257027830 0.514313110 0.731181640
0.537434450 0.639479100 0.364616350
0.325302840 0.124763180 0.643808300
0.211315400 0.259966500 0.473202620
0.667565140 0.252307690 0.326751590
0.683725560 0.366029810 0.544894320
0.111505490 0.493006450 0.750380920
0.329261180 0.540202560 0.858696980
0.398020140 0.673604120 0.324743890
0.635960340 0.707000010 0.275961710
0.559228310 0.686832480 0.505282100
0.354901490 0.680074340 0.609014880
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)
0.46504504 0.25173841 0.47672360
0.55589826 0.47609179 0.35491287
0.32559219 0.37753044 0.66943900
0.26722022 0.64293423 0.62845591
0.32746635 0.25106093 0.56567306
0.59761572 0.33558273 0.42731820
0.25702783 0.51431311 0.73118164
0.53743445 0.63947910 0.36461635
0.32530284 0.12476318 0.64380830
0.21131540 0.25996650 0.47320262
0.66756514 0.25230769 0.32675159
0.68372556 0.36602981 0.54489432
0.11150549 0.49300645 0.75038092
0.32926118 0.54020256 0.85869698
0.39802014 0.67360412 0.32474389
0.63596034 0.70700001 0.27596171
0.55922831 0.68683248 0.50528210
0.35490149 0.68007434 0.60901488
position of ions in cartesian coordinates (Angst):
4.65045040 2.51738410 4.76723600
5.55898260 4.76091790 3.54912870
3.25592190 3.77530440 6.69439000
2.67220220 6.42934230 6.28455910
3.27466350 2.51060930 5.65673060
5.97615720 3.35582730 4.27318200
2.57027830 5.14313110 7.31181640
5.37434450 6.39479100 3.64616350
3.25302840 1.24763180 6.43808300
2.11315400 2.59966500 4.73202620
6.67565140 2.52307690 3.26751590
6.83725560 3.66029810 5.44894320
1.11505490 4.93006450 7.50380920
3.29261180 5.40202560 8.58696980
3.98020140 6.73604120 3.24743890
6.35960340 7.07000010 2.75961710
5.59228310 6.86832480 5.05282100
3.54901490 6.80074340 6.09014880
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3660943E+03 (-0.1430113E+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 = 844.89390082
-Hartree energ DENC = -2638.90597181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88083489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00052414
eigenvalues EBANDS = -272.49979986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.09430618 eV
energy without entropy = 366.09378203 energy(sigma->0) = 366.09413146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628594E+03 (-0.3500001E+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 = 844.89390082
-Hartree energ DENC = -2638.90597181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88083489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00323838
eigenvalues EBANDS = -635.36186727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23495300 eV
energy without entropy = 3.23171462 energy(sigma->0) = 3.23387354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9884119E+02 (-0.9849208E+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 = 844.89390082
-Hartree energ DENC = -2638.90597181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88083489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02177841
eigenvalues EBANDS = -734.22159801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60623771 eV
energy without entropy = -95.62801612 energy(sigma->0) = -95.61349718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4629373E+01 (-0.4618088E+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 = 844.89390082
-Hartree energ DENC = -2638.90597181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88083489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02915498
eigenvalues EBANDS = -738.85834771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23561084 eV
energy without entropy = -100.26476582 energy(sigma->0) = -100.24532917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9231832E-01 (-0.9227260E-01)
number of electron 49.9999885 magnetization
augmentation part 2.6721123 magnetization
Broyden mixing:
rms(total) = 0.22260E+01 rms(broyden)= 0.22250E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2638.90597181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88083489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02871563
eigenvalues EBANDS = -738.95022667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32792916 eV
energy without entropy = -100.35664478 energy(sigma->0) = -100.33750103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8639099E+01 (-0.3100220E+01)
number of electron 49.9999903 magnetization
augmentation part 2.1086670 magnetization
Broyden mixing:
rms(total) = 0.11689E+01 rms(broyden)= 0.11685E+01
rms(prec ) = 0.13013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2741.86129252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65652092
PAW double counting = 3111.45604028 -3049.87230490
entropy T*S EENTRO = 0.02336887
eigenvalues EBANDS = -632.62021530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68883065 eV
energy without entropy = -91.71219952 energy(sigma->0) = -91.69662027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8105044E+00 (-0.1826746E+00)
number of electron 49.9999905 magnetization
augmentation part 2.0224259 magnetization
Broyden mixing:
rms(total) = 0.48424E+00 rms(broyden)= 0.48418E+00
rms(prec ) = 0.58927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
1.1385 1.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2768.02065162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75270797
PAW double counting = 4744.14796500 -4682.67559954
entropy T*S EENTRO = 0.02087721
eigenvalues EBANDS = -607.63267724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87832622 eV
energy without entropy = -90.89920342 energy(sigma->0) = -90.88528529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3765456E+00 (-0.5562000E-01)
number of electron 49.9999904 magnetization
augmentation part 2.0453950 magnetization
Broyden mixing:
rms(total) = 0.16652E+00 rms(broyden)= 0.16650E+00
rms(prec ) = 0.22560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2037 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2782.97153062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99846558
PAW double counting = 5469.52590403 -5408.05675813
entropy T*S EENTRO = 0.01856307
eigenvalues EBANDS = -593.54547653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50178058 eV
energy without entropy = -90.52034365 energy(sigma->0) = -90.50796827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8175006E-01 (-0.1331155E-01)
number of electron 49.9999904 magnetization
augmentation part 2.0487527 magnetization
Broyden mixing:
rms(total) = 0.42307E-01 rms(broyden)= 0.42285E-01
rms(prec ) = 0.83336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
2.3885 1.1090 1.1090 1.5317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2798.73456424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02037630
PAW double counting = 5777.36283902 -5715.94968089
entropy T*S EENTRO = 0.01750458
eigenvalues EBANDS = -578.66555730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42003053 eV
energy without entropy = -90.43753510 energy(sigma->0) = -90.42586539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4655715E-02 (-0.4707796E-02)
number of electron 49.9999905 magnetization
augmentation part 2.0376510 magnetization
Broyden mixing:
rms(total) = 0.32098E-01 rms(broyden)= 0.32084E-01
rms(prec ) = 0.53575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.2913 2.2913 0.9200 1.1269 1.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2807.46789347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39307692
PAW double counting = 5814.99709919 -5753.59911448
entropy T*S EENTRO = 0.01686009
eigenvalues EBANDS = -570.28445506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41537481 eV
energy without entropy = -90.43223490 energy(sigma->0) = -90.42099484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3975886E-02 (-0.7631724E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0409047 magnetization
Broyden mixing:
rms(total) = 0.12409E-01 rms(broyden)= 0.12407E-01
rms(prec ) = 0.30690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
2.6628 1.9433 1.0069 1.2345 1.2288 1.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2808.13419372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32540297
PAW double counting = 5758.69639855 -5697.26368581
entropy T*S EENTRO = 0.01658585
eigenvalues EBANDS = -569.58891055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41935070 eV
energy without entropy = -90.43593655 energy(sigma->0) = -90.42487931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3412689E-02 (-0.6586366E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0448875 magnetization
Broyden mixing:
rms(total) = 0.13078E-01 rms(broyden)= 0.13068E-01
rms(prec ) = 0.22969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
2.6375 2.5615 0.9502 1.1224 1.1224 1.0825 1.0825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2810.55543958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40121947
PAW double counting = 5760.63493765 -5699.19142565
entropy T*S EENTRO = 0.01621203
eigenvalues EBANDS = -567.25731931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42276339 eV
energy without entropy = -90.43897542 energy(sigma->0) = -90.42816740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2427236E-02 (-0.1557434E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0431285 magnetization
Broyden mixing:
rms(total) = 0.75486E-02 rms(broyden)= 0.75471E-02
rms(prec ) = 0.14560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
3.2283 2.5668 1.9333 0.9265 1.0858 1.0858 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2811.48940733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39668543
PAW double counting = 5745.01614427 -5683.57132112
entropy T*S EENTRO = 0.01613465
eigenvalues EBANDS = -566.32247853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42519062 eV
energy without entropy = -90.44132527 energy(sigma->0) = -90.43056884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3135911E-02 (-0.1478577E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0416186 magnetization
Broyden mixing:
rms(total) = 0.66710E-02 rms(broyden)= 0.66676E-02
rms(prec ) = 0.99468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
4.3623 2.4176 2.4176 1.1478 1.1478 1.0578 0.8816 0.9588 0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2812.91075364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43083317
PAW double counting = 5753.80192841 -5692.35746907
entropy T*S EENTRO = 0.01595791
eigenvalues EBANDS = -564.93787533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42832653 eV
energy without entropy = -90.44428444 energy(sigma->0) = -90.43364584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1659313E-02 (-0.3190557E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0407427 magnetization
Broyden mixing:
rms(total) = 0.53581E-02 rms(broyden)= 0.53571E-02
rms(prec ) = 0.76382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7150
4.8320 2.5048 2.5048 1.0578 1.0578 1.1209 1.1209 1.1155 0.9177 0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2813.42017294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44499341
PAW double counting = 5757.31689069 -5695.87449856
entropy T*S EENTRO = 0.01586298
eigenvalues EBANDS = -564.44211344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42998585 eV
energy without entropy = -90.44584883 energy(sigma->0) = -90.43527351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1360846E-02 (-0.1031113E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0429084 magnetization
Broyden mixing:
rms(total) = 0.37588E-02 rms(broyden)= 0.37531E-02
rms(prec ) = 0.52821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8410
5.9267 2.8657 2.5880 1.7750 1.0163 1.0163 1.1076 1.1076 0.9885 0.9885
0.8708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2813.34029929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43063630
PAW double counting = 5751.46228655 -5690.01547210
entropy T*S EENTRO = 0.01585403
eigenvalues EBANDS = -564.51340419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43134669 eV
energy without entropy = -90.44720072 energy(sigma->0) = -90.43663137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8364868E-03 (-0.1416587E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0428871 magnetization
Broyden mixing:
rms(total) = 0.32184E-02 rms(broyden)= 0.32182E-02
rms(prec ) = 0.40311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8625
6.4518 3.0446 2.3185 2.3185 1.0174 1.0174 1.1281 1.1281 1.0313 1.0313
0.9821 0.8814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2813.38967241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42824299
PAW double counting = 5752.11983098 -5690.67368934
entropy T*S EENTRO = 0.01586762
eigenvalues EBANDS = -564.46181503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43218318 eV
energy without entropy = -90.44805080 energy(sigma->0) = -90.43747238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3175336E-03 (-0.8066100E-05)
number of electron 49.9999905 magnetization
augmentation part 2.0428282 magnetization
Broyden mixing:
rms(total) = 0.17746E-02 rms(broyden)= 0.17740E-02
rms(prec ) = 0.22745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9421
6.9666 3.5355 2.4943 2.3384 1.7438 1.0517 1.0517 1.1351 1.1351 1.0113
1.0113 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2813.33468427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42361398
PAW double counting = 5752.55310566 -5691.10616763
entropy T*S EENTRO = 0.01584983
eigenvalues EBANDS = -564.51327029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43250071 eV
energy without entropy = -90.44835054 energy(sigma->0) = -90.43778399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1855679E-03 (-0.8927655E-05)
number of electron 49.9999905 magnetization
augmentation part 2.0420595 magnetization
Broyden mixing:
rms(total) = 0.91007E-03 rms(broyden)= 0.90822E-03
rms(prec ) = 0.11385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
7.2161 4.0236 2.6376 2.1657 1.7924 1.0385 1.0385 1.1125 1.1125 1.0990
1.0990 0.9764 0.8390 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2813.40511523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42865672
PAW double counting = 5756.59616568 -5695.15049401
entropy T*S EENTRO = 0.01583744
eigenvalues EBANDS = -564.44678890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43268628 eV
energy without entropy = -90.44852372 energy(sigma->0) = -90.43796543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2800133E-04 (-0.8296414E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0420729 magnetization
Broyden mixing:
rms(total) = 0.93227E-03 rms(broyden)= 0.93217E-03
rms(prec ) = 0.11254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9121
7.3925 4.0252 2.6148 2.1181 2.1181 1.0770 1.0770 1.1614 1.1614 1.1911
1.1911 0.9876 0.8859 0.8400 0.8400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2813.39539563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42811696
PAW double counting = 5756.08198021 -5694.63628843
entropy T*S EENTRO = 0.01584718
eigenvalues EBANDS = -564.45602658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43271428 eV
energy without entropy = -90.44856146 energy(sigma->0) = -90.43799668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3814920E-04 (-0.7343988E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0421224 magnetization
Broyden mixing:
rms(total) = 0.69186E-03 rms(broyden)= 0.69177E-03
rms(prec ) = 0.87344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9272
7.5594 4.3220 2.7176 2.7176 2.0764 1.0659 1.0659 1.1112 1.1112 1.3037
1.1528 1.1528 0.8810 0.8810 0.9107 0.8065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2813.38978131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42812156
PAW double counting = 5754.89297593 -5693.44737499
entropy T*S EENTRO = 0.01585663
eigenvalues EBANDS = -564.46160226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43275243 eV
energy without entropy = -90.44860907 energy(sigma->0) = -90.43803798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1198580E-04 (-0.4582750E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0421768 magnetization
Broyden mixing:
rms(total) = 0.29698E-03 rms(broyden)= 0.29684E-03
rms(prec ) = 0.37500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9275
7.6679 4.6652 2.8257 2.7490 2.0568 1.6648 1.1696 1.1696 1.0782 1.0782
1.1245 1.1245 0.9392 0.9392 0.8850 0.8850 0.7444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2813.37564499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42735554
PAW double counting = 5754.28602444 -5692.84023039
entropy T*S EENTRO = 0.01584967
eigenvalues EBANDS = -564.47517070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43276442 eV
energy without entropy = -90.44861409 energy(sigma->0) = -90.43804764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3198442E-05 (-0.6347761E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0421768 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.89390082
-Hartree energ DENC = -2813.36836596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42686928
PAW double counting = 5754.14929604 -5692.70332642
entropy T*S EENTRO = 0.01584299
eigenvalues EBANDS = -564.48213556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43276762 eV
energy without entropy = -90.44861060 energy(sigma->0) = -90.43804861
--------------------------------------------------------------------------------------------------------
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 -79.6720 2 -79.7734 3 -79.6541 4 -79.6333 5 -93.0713
6 -93.1131 7 -92.9675 8 -92.9296 9 -39.6212 10 -39.6090
11 -39.6646 12 -39.6466 13 -39.6313 14 -39.5718 15 -39.8143
16 -39.8970 17 -39.9879 18 -43.9106
E-fermi : -5.7907 XC(G=0): -2.6557 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2136 2.00000
2 -24.0387 2.00000
3 -23.7053 2.00000
4 -23.3436 2.00000
5 -14.1142 2.00000
6 -13.4410 2.00000
7 -12.6557 2.00000
8 -11.6243 2.00000
9 -10.6269 2.00000
10 -9.7232 2.00000
11 -9.4677 2.00000
12 -9.2624 2.00000
13 -9.0489 2.00000
14 -8.6198 2.00000
15 -8.4668 2.00000
16 -8.2343 2.00000
17 -7.9355 2.00000
18 -7.7770 2.00000
19 -7.1471 2.00000
20 -6.9171 2.00000
21 -6.7812 2.00000
22 -6.5960 2.00000
23 -6.3307 2.00091
24 -6.2055 2.01250
25 -5.9533 1.98659
26 -0.0337 0.00000
27 0.0406 0.00000
28 0.5371 0.00000
29 0.6522 0.00000
30 0.7299 0.00000
31 1.0804 0.00000
32 1.3712 0.00000
33 1.4949 0.00000
34 1.6345 0.00000
35 1.6519 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2141 2.00000
2 -24.0393 2.00000
3 -23.7058 2.00000
4 -23.3441 2.00000
5 -14.1144 2.00000
6 -13.4413 2.00000
7 -12.6563 2.00000
8 -11.6247 2.00000
9 -10.6265 2.00000
10 -9.7228 2.00000
11 -9.4703 2.00000
12 -9.2628 2.00000
13 -9.0487 2.00000
14 -8.6203 2.00000
15 -8.4669 2.00000
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17 -7.9366 2.00000
18 -7.7777 2.00000
19 -7.1493 2.00000
20 -6.9189 2.00000
21 -6.7819 2.00000
22 -6.5970 2.00000
23 -6.3332 2.00085
24 -6.2002 2.01369
25 -5.9584 1.99831
26 -0.0057 0.00000
27 0.1413 0.00000
28 0.5825 0.00000
29 0.6689 0.00000
30 0.7784 0.00000
31 0.9254 0.00000
32 1.2352 0.00000
33 1.4282 0.00000
34 1.6129 0.00000
35 1.6951 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2141 2.00000
2 -24.0392 2.00000
3 -23.7058 2.00000
4 -23.3440 2.00000
5 -14.1141 2.00000
6 -13.4412 2.00000
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8 -11.6249 2.00000
9 -10.6249 2.00000
10 -9.7240 2.00000
11 -9.4683 2.00000
12 -9.2631 2.00000
13 -9.0488 2.00000
14 -8.6187 2.00000
15 -8.4702 2.00000
16 -8.2365 2.00000
17 -7.9397 2.00000
18 -7.7771 2.00000
19 -7.1462 2.00000
20 -6.9191 2.00000
21 -6.7850 2.00000
22 -6.5955 2.00000
23 -6.3271 2.00099
24 -6.2058 2.01244
25 -5.9488 1.97511
26 -0.0165 0.00000
27 0.0618 0.00000
28 0.5073 0.00000
29 0.6647 0.00000
30 0.9556 0.00000
31 0.9704 0.00000
32 1.0813 0.00000
33 1.4120 0.00000
34 1.5677 0.00000
35 1.7064 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2141 2.00000
2 -24.0393 2.00000
3 -23.7058 2.00000
4 -23.3440 2.00000
5 -14.1145 2.00000
6 -13.4410 2.00000
7 -12.6563 2.00000
8 -11.6251 2.00000
9 -10.6267 2.00000
10 -9.7237 2.00000
11 -9.4689 2.00000
12 -9.2643 2.00000
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19 -7.1485 2.00000
20 -6.9160 2.00000
21 -6.7821 2.00000
22 -6.5960 2.00000
23 -6.3325 2.00087
24 -6.2076 2.01206
25 -5.9540 1.98823
26 -0.0106 0.00000
27 0.1597 0.00000
28 0.4769 0.00000
29 0.6792 0.00000
30 0.7816 0.00000
31 0.9970 0.00000
32 1.1826 0.00000
33 1.4088 0.00000
34 1.5748 0.00000
35 1.6612 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2141 2.00000
2 -24.0392 2.00000
3 -23.7058 2.00000
4 -23.3440 2.00000
5 -14.1141 2.00000
6 -13.4411 2.00000
7 -12.6574 2.00000
8 -11.6247 2.00000
9 -10.6243 2.00000
10 -9.7232 2.00000
11 -9.4705 2.00000
12 -9.2632 2.00000
13 -9.0481 2.00000
14 -8.6186 2.00000
15 -8.4700 2.00000
16 -8.2357 2.00000
17 -7.9401 2.00000
18 -7.7771 2.00000
19 -7.1480 2.00000
20 -6.9197 2.00000
21 -6.7846 2.00000
22 -6.5957 2.00000
23 -6.3289 2.00095
24 -6.1998 2.01378
25 -5.9530 1.98572
26 0.0111 0.00000
27 0.1247 0.00000
28 0.5946 0.00000
29 0.7281 0.00000
30 0.8451 0.00000
31 1.0230 0.00000
32 1.1953 0.00000
33 1.2610 0.00000
34 1.4728 0.00000
35 1.5531 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2141 2.00000
2 -24.0392 2.00000
3 -23.7057 2.00000
4 -23.3441 2.00000
5 -14.1142 2.00000
6 -13.4408 2.00000
7 -12.6575 2.00000
8 -11.6250 2.00000
9 -10.6245 2.00000
10 -9.7241 2.00000
11 -9.4690 2.00000
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13 -9.0467 2.00000
14 -8.6171 2.00000
15 -8.4705 2.00000
16 -8.2375 2.00000
17 -7.9403 2.00000
18 -7.7771 2.00000
19 -7.1469 2.00000
20 -6.9169 2.00000
21 -6.7850 2.00000
22 -6.5946 2.00000
23 -6.3284 2.00096
24 -6.2071 2.01216
25 -5.9484 1.97410
26 0.0192 0.00000
27 0.1349 0.00000
28 0.5239 0.00000
29 0.6964 0.00000
30 0.8239 0.00000
31 1.0219 0.00000
32 1.1024 0.00000
33 1.2861 0.00000
34 1.4616 0.00000
35 1.7531 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2139 2.00000
2 -24.0392 2.00000
3 -23.7057 2.00000
4 -23.3441 2.00000
5 -14.1145 2.00000
6 -13.4411 2.00000
7 -12.6564 2.00000
8 -11.6248 2.00000
9 -10.6261 2.00000
10 -9.7229 2.00000
11 -9.4708 2.00000
12 -9.2644 2.00000
13 -9.0466 2.00000
14 -8.6186 2.00000
15 -8.4672 2.00000
16 -8.2349 2.00000
17 -7.9373 2.00000
18 -7.7777 2.00000
19 -7.1501 2.00000
20 -6.9169 2.00000
21 -6.7818 2.00000
22 -6.5962 2.00000
23 -6.3344 2.00083
24 -6.2015 2.01340
25 -5.9580 1.99745
26 0.0064 0.00000
27 0.2372 0.00000
28 0.6226 0.00000
29 0.6786 0.00000
30 0.8042 0.00000
31 0.9835 0.00000
32 1.1904 0.00000
33 1.2668 0.00000
34 1.3925 0.00000
35 1.5609 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2137 2.00000
2 -24.0388 2.00000
3 -23.7053 2.00000
4 -23.3437 2.00000
5 -14.1140 2.00000
6 -13.4406 2.00000
7 -12.6573 2.00000
8 -11.6244 2.00000
9 -10.6236 2.00000
10 -9.7230 2.00000
11 -9.4707 2.00000
12 -9.2644 2.00000
13 -9.0457 2.00000
14 -8.6165 2.00000
15 -8.4699 2.00000
16 -8.2362 2.00000
17 -7.9403 2.00000
18 -7.7767 2.00000
19 -7.1481 2.00000
20 -6.9170 2.00000
21 -6.7843 2.00000
22 -6.5945 2.00000
23 -6.3296 2.00093
24 -6.2005 2.01362
25 -5.9521 1.98358
26 0.0432 0.00000
27 0.1911 0.00000
28 0.5910 0.00000
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30 0.9466 0.00000
31 1.0849 0.00000
32 1.1376 0.00000
33 1.2816 0.00000
34 1.4198 0.00000
35 1.5469 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
13.677 -16.759 -0.040 -0.020 0.003 0.050 0.025 -0.004
-16.759 20.564 0.051 0.025 -0.004 -0.064 -0.031 0.005
-0.040 0.051 -10.242 0.014 -0.038 12.651 -0.019 0.050
-0.020 0.025 0.014 -10.251 0.064 -0.019 12.662 -0.086
0.003 -0.004 -0.038 0.064 -10.341 0.050 -0.086 12.783
0.050 -0.064 12.651 -0.019 0.050 -15.546 0.026 -0.068
0.025 -0.031 -0.019 12.662 -0.086 0.026 -15.560 0.115
-0.004 0.005 0.050 -0.086 12.783 -0.068 0.115 -15.723
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.138 0.068 -0.013 0.056 0.027 -0.005
0.576 0.140 0.129 0.063 -0.010 0.025 0.012 -0.002
0.138 0.129 2.264 -0.027 0.075 0.277 -0.019 0.052
0.068 0.063 -0.027 2.296 -0.129 -0.019 0.291 -0.088
-0.013 -0.010 0.075 -0.129 2.465 0.052 -0.088 0.413
0.056 0.025 0.277 -0.019 0.052 0.038 -0.006 0.015
0.027 0.012 -0.019 0.291 -0.088 -0.006 0.043 -0.025
-0.005 -0.002 0.052 -0.088 0.413 0.015 -0.025 0.077
------------------------ 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 0.84866 897.17032 -53.12711 -54.49787 -56.62539 -602.26751
Hartree 727.05324 1342.59948 743.73457 -53.41834 -27.31952 -425.87300
E(xc) -204.15999 -203.63228 -204.47453 0.04288 -0.05315 -0.37981
Local -1301.55024 -2797.63024 -1285.05883 113.75826 79.63909 1011.58160
n-local 17.11194 16.58132 16.13690 0.54950 -0.74498 -0.27314
augment 6.83985 6.72476 8.16246 -0.47984 0.31770 0.70629
Kinetic 743.37131 727.94409 764.47668 -6.09598 4.64805 16.48630
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9521707 -2.7094900 -2.6168072 -0.1413883 -0.1382022 -0.0192623
in kB -4.7299010 -4.3410834 -4.1925891 -0.2265291 -0.2214244 -0.0308617
external PRESSURE = -4.4211912 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
-----------------------------------------------------------------------------------------------
-.298E+02 0.172E+03 0.570E+02 0.311E+02 -.188E+03 -.650E+02 -.119E+01 0.164E+02 0.793E+01 -.184E-03 -.635E-04 0.554E-03
-.548E+02 -.382E+02 0.141E+03 0.502E+02 0.335E+02 -.158E+03 0.455E+01 0.489E+01 0.167E+02 0.358E-03 0.243E-03 0.645E-04
0.139E+02 0.515E+02 -.127E+03 -.121E+01 -.527E+02 0.137E+03 -.127E+02 0.134E+01 -.913E+01 -.318E-04 -.221E-03 0.155E-03
0.105E+03 -.165E+03 0.193E+02 -.140E+03 0.175E+03 -.317E+02 0.346E+02 -.101E+02 0.123E+02 -.631E-03 0.664E-03 0.139E-03
0.110E+03 0.134E+03 -.244E+00 -.113E+03 -.136E+03 -.441E-01 0.277E+01 0.215E+01 0.262E+00 -.367E-03 -.120E-03 0.490E-03
-.157E+03 0.666E+02 0.152E+02 0.160E+03 -.674E+02 -.147E+02 -.386E+01 0.584E+00 -.418E+00 0.748E-03 -.107E-02 0.654E-03
0.813E+02 -.265E+02 -.144E+03 -.829E+02 0.278E+02 0.146E+03 0.159E+01 -.147E+01 -.272E+01 -.110E-03 0.552E-03 -.196E-03
-.205E+02 -.144E+03 0.401E+02 0.197E+02 0.147E+03 -.401E+02 0.657E+00 -.323E+01 0.756E-02 -.143E-03 0.164E-02 0.521E-04
0.958E+01 0.438E+02 -.239E+02 -.963E+01 -.465E+02 0.256E+02 0.466E-01 0.272E+01 -.168E+01 -.494E-04 -.714E-04 0.646E-04
0.442E+02 0.131E+02 0.280E+02 -.467E+02 -.129E+02 -.300E+02 0.247E+01 -.186E+00 0.198E+01 -.498E-04 -.253E-04 0.758E-04
-.327E+02 0.295E+02 0.315E+02 0.342E+02 -.314E+02 -.337E+02 -.152E+01 0.181E+01 0.220E+01 0.803E-04 -.108E-03 -.369E-04
-.418E+02 -.132E+00 -.310E+02 0.436E+02 0.762E+00 0.336E+02 -.183E+01 -.634E+00 -.249E+01 0.753E-04 -.232E-04 0.103E-03
0.481E+02 0.244E+01 -.192E+02 -.513E+02 -.287E+01 0.197E+02 0.315E+01 0.450E+00 -.415E+00 -.283E-04 0.362E-04 0.206E-04
-.113E+02 -.114E+02 -.463E+02 0.129E+02 0.120E+02 0.490E+02 -.153E+01 -.536E+00 -.271E+01 -.562E-05 0.525E-04 0.304E-04
0.298E+02 -.233E+02 0.229E+02 -.327E+02 0.240E+02 -.238E+02 0.296E+01 -.702E+00 0.839E+00 0.257E-05 0.102E-03 0.784E-06
-.266E+02 -.270E+02 0.258E+02 0.287E+02 0.285E+02 -.277E+02 -.209E+01 -.143E+01 0.188E+01 -.781E-05 0.100E-03 -.367E-04
-.185E+02 -.286E+02 -.248E+02 0.191E+02 0.295E+02 0.276E+02 -.516E+00 -.967E+00 -.278E+01 -.234E-04 0.100E-03 0.445E-04
-.703E+02 -.559E+02 0.124E+02 0.776E+02 0.593E+02 -.142E+02 -.732E+01 -.333E+01 0.181E+01 -.464E-03 -.936E-04 0.137E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.766E+01 -.236E+02 0.426E-13 -.497E-13 -.213E-13 0.202E+02 0.767E+01 0.236E+02 -.831E-03 0.169E-02 0.232E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65045 2.51738 4.76724 0.189684 0.085367 -0.094617
5.55898 4.76092 3.54913 -0.033692 0.225783 -0.067209
3.25592 3.77530 6.69439 -0.008233 0.162268 0.105948
2.67220 6.42934 6.28456 0.027877 0.021394 -0.056938
3.27466 2.51061 5.65673 -0.072114 -0.070318 -0.025629
5.97616 3.35583 4.27318 -0.033980 -0.211616 0.107602
2.57028 5.14313 7.31182 0.044623 -0.164372 0.014767
5.37434 6.39479 3.64616 -0.101722 -0.071860 -0.027338
3.25303 1.24763 6.43808 0.000736 -0.021363 0.025426
2.11315 2.59966 4.73203 -0.044124 -0.002316 -0.034096
6.67565 2.52308 3.26752 0.012589 -0.052585 -0.020984
6.83726 3.66030 5.44894 0.013014 -0.004316 0.047650
1.11505 4.93006 7.50381 -0.040578 0.014675 0.009230
3.29261 5.40203 8.58697 -0.004314 0.030111 0.015897
3.98020 6.73604 3.24744 0.021950 0.040300 -0.034365
6.35960 7.07000 2.75962 0.020099 0.009275 -0.022122
5.59228 6.86832 5.05282 0.000144 -0.016479 0.037034
3.54901 6.80074 6.09015 0.008039 0.026051 0.019744
-----------------------------------------------------------------------------------
total drift: 0.009261 0.004998 0.006808
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4327676155 eV
energy without entropy= -90.4486106006 energy(sigma->0) = -90.43804861
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.234 2.978 0.005 4.216
3 1.235 2.978 0.004 4.217
4 1.246 2.945 0.011 4.201
5 0.671 0.962 0.312 1.945
6 0.671 0.960 0.310 1.942
7 0.675 0.961 0.300 1.936
8 0.687 0.978 0.204 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
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 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.560
User time (sec): 160.704
System time (sec): 0.856
Elapsed time (sec): 161.666
Maximum memory used (kb): 891484.
Average memory used (kb): N/A
Minor page faults: 173827
Major page faults: 0
Voluntary context switches: 3220