iterations/neb0_image03_iter6_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 20:43:52
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 0.236 0.479- 6 1.63 5 1.63
2 0.561 0.468 0.375- 6 1.67 8 1.70
3 0.332 0.369 0.662- 5 1.62 7 1.70
4 0.305 0.649 0.599- 18 0.86 7 1.80
5 0.330 0.240 0.564- 9 1.48 10 1.48 3 1.62 1 1.63
6 0.603 0.318 0.436- 11 1.48 12 1.49 1 1.63 2 1.67
7 0.272 0.518 0.717- 14 1.46 13 1.48 3 1.70 4 1.80
8 0.514 0.631 0.390- 16 1.48 17 1.50 2 1.70
9 0.324 0.121 0.652- 5 1.48
10 0.215 0.248 0.472- 5 1.48
11 0.671 0.242 0.329- 6 1.48
12 0.691 0.338 0.555- 6 1.49
13 0.125 0.499 0.725- 7 1.48
14 0.343 0.542 0.842- 7 1.46
15 0.373 0.739 0.356-
16 0.584 0.699 0.279- 8 1.48
17 0.574 0.683 0.517- 8 1.50
18 0.323 0.732 0.584- 4 0.86
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)
0.468737070 0.236109510 0.478552880
0.561401680 0.468106930 0.374532270
0.332359840 0.369453440 0.661542720
0.305381360 0.649333000 0.598558970
0.329844960 0.239803930 0.564259750
0.602815350 0.318199110 0.436387030
0.271920670 0.517940680 0.716934620
0.514067910 0.630996450 0.390241350
0.324234790 0.120765300 0.651784600
0.214861470 0.248035950 0.471565750
0.670715260 0.242181550 0.328583350
0.690513450 0.337695910 0.554939560
0.125076750 0.499023760 0.724697200
0.343272680 0.542333720 0.841846610
0.373282320 0.738966250 0.356455350
0.584275210 0.698583860 0.278544210
0.573925710 0.682878780 0.517179750
0.323399680 0.732109840 0.584452040
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)
0.46873707 0.23610951 0.47855288
0.56140168 0.46810693 0.37453227
0.33235984 0.36945344 0.66154272
0.30538136 0.64933300 0.59855897
0.32984496 0.23980393 0.56425975
0.60281535 0.31819911 0.43638703
0.27192067 0.51794068 0.71693462
0.51406791 0.63099645 0.39024135
0.32423479 0.12076530 0.65178460
0.21486147 0.24803595 0.47156575
0.67071526 0.24218155 0.32858335
0.69051345 0.33769591 0.55493956
0.12507675 0.49902376 0.72469720
0.34327268 0.54233372 0.84184661
0.37328232 0.73896625 0.35645535
0.58427521 0.69858386 0.27854421
0.57392571 0.68287878 0.51717975
0.32339968 0.73210984 0.58445204
position of ions in cartesian coordinates (Angst):
4.68737070 2.36109510 4.78552880
5.61401680 4.68106930 3.74532270
3.32359840 3.69453440 6.61542720
3.05381360 6.49333000 5.98558970
3.29844960 2.39803930 5.64259750
6.02815350 3.18199110 4.36387030
2.71920670 5.17940680 7.16934620
5.14067910 6.30996450 3.90241350
3.24234790 1.20765300 6.51784600
2.14861470 2.48035950 4.71565750
6.70715260 2.42181550 3.28583350
6.90513450 3.37695910 5.54939560
1.25076750 4.99023760 7.24697200
3.43272680 5.42333720 8.41846610
3.73282320 7.38966250 3.56455350
5.84275210 6.98583860 2.78544210
5.73925710 6.82878780 5.17179750
3.23399680 7.32109840 5.84452040
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
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) : 0.3655467E+03 (-0.1427057E+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 = 873.82918175
-Hartree energ DENC = -2672.77451299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52543463
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02003808
eigenvalues EBANDS = -267.73814080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.54674250 eV
energy without entropy = 365.56678058 energy(sigma->0) = 365.55342186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3605052E+03 (-0.3480457E+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 = 873.82918175
-Hartree energ DENC = -2672.77451299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52543463
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00427273
eigenvalues EBANDS = -628.26768748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.04150662 eV
energy without entropy = 5.03723390 energy(sigma->0) = 5.04008238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9859511E+02 (-0.9818250E+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 = 873.82918175
-Hartree energ DENC = -2672.77451299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52543463
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01305207
eigenvalues EBANDS = -726.87157301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.55359956 eV
energy without entropy = -93.56665163 energy(sigma->0) = -93.55795025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4656600E+01 (-0.4641589E+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 = 873.82918175
-Hartree energ DENC = -2672.77451299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52543463
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -731.52671668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.21019944 eV
energy without entropy = -98.22179530 energy(sigma->0) = -98.21406473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9792865E-01 (-0.9788393E-01)
number of electron 50.0000046 magnetization
augmentation part 2.7238106 magnetization
Broyden mixing:
rms(total) = 0.21905E+01 rms(broyden)= 0.21893E+01
rms(prec ) = 0.27246E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2672.77451299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.52543463
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -731.62464532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.30812809 eV
energy without entropy = -98.31972395 energy(sigma->0) = -98.31199338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9006905E+01 (-0.3261333E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1316984 magnetization
Broyden mixing:
rms(total) = 0.11375E+01 rms(broyden)= 0.11371E+01
rms(prec ) = 0.12705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
1.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2776.57296649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.32578277
PAW double counting = 2996.76884701 -2935.18627124
entropy T*S EENTRO = 0.01183356
eigenvalues EBANDS = -624.11278124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30122269 eV
energy without entropy = -89.31305625 energy(sigma->0) = -89.30516721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7571373E+00 (-0.1864266E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0476799 magnetization
Broyden mixing:
rms(total) = 0.48440E+00 rms(broyden)= 0.48434E+00
rms(prec ) = 0.59369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
1.1423 1.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2799.15955512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.17430145
PAW double counting = 4420.18694333 -4358.69044956
entropy T*S EENTRO = 0.01169197
eigenvalues EBANDS = -602.53135045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.54408544 eV
energy without entropy = -88.55577740 energy(sigma->0) = -88.54798276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3768060E+00 (-0.5952411E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0699107 magnetization
Broyden mixing:
rms(total) = 0.18017E+00 rms(broyden)= 0.18016E+00
rms(prec ) = 0.24359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
2.1575 1.0938 1.0938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2813.40807210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.34915163
PAW double counting = 5030.11181121 -4968.62618519
entropy T*S EENTRO = 0.01161261
eigenvalues EBANDS = -589.06993058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16727948 eV
energy without entropy = -88.17889209 energy(sigma->0) = -88.17115035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9639201E-01 (-0.1485866E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0680363 magnetization
Broyden mixing:
rms(total) = 0.45309E-01 rms(broyden)= 0.45285E-01
rms(prec ) = 0.87997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.3535 1.0571 1.0571 1.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2829.98509864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40515521
PAW double counting = 5288.91409482 -5227.49988225
entropy T*S EENTRO = 0.01162827
eigenvalues EBANDS = -573.38111784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07088747 eV
energy without entropy = -88.08251574 energy(sigma->0) = -88.07476356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.7672983E-02 (-0.2972605E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0619069 magnetization
Broyden mixing:
rms(total) = 0.29776E-01 rms(broyden)= 0.29768E-01
rms(prec ) = 0.57208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5436
2.2463 2.2463 0.9757 1.1250 1.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2836.91539939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.70348404
PAW double counting = 5310.15028651 -5248.74291224
entropy T*S EENTRO = 0.01163023
eigenvalues EBANDS = -566.73463657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06321449 eV
energy without entropy = -88.07484472 energy(sigma->0) = -88.06709123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4480232E-02 (-0.1664356E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0685029 magnetization
Broyden mixing:
rms(total) = 0.19671E-01 rms(broyden)= 0.19657E-01
rms(prec ) = 0.37056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
2.4510 2.3671 1.0770 1.0770 0.9360 0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2839.53533006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.70448093
PAW double counting = 5255.67478431 -5194.23125994
entropy T*S EENTRO = 0.01161604
eigenvalues EBANDS = -564.15631895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06769472 eV
energy without entropy = -88.07931076 energy(sigma->0) = -88.07156674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6141828E-03 (-0.3587581E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0653558 magnetization
Broyden mixing:
rms(total) = 0.14124E-01 rms(broyden)= 0.14122E-01
rms(prec ) = 0.27107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
2.5694 2.5694 0.9191 1.1243 1.1243 1.0702 1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2841.56060571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78464199
PAW double counting = 5265.00565490 -5203.56577619
entropy T*S EENTRO = 0.01161804
eigenvalues EBANDS = -562.20817487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06830891 eV
energy without entropy = -88.07992694 energy(sigma->0) = -88.07218158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.4214487E-02 (-0.6978515E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0642248 magnetization
Broyden mixing:
rms(total) = 0.11386E-01 rms(broyden)= 0.11374E-01
rms(prec ) = 0.18947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
2.9470 2.5706 1.6728 1.0956 1.0956 0.9270 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2843.13713972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80568728
PAW double counting = 5258.74233266 -5197.29211000
entropy T*S EENTRO = 0.01161806
eigenvalues EBANDS = -560.66724462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07252339 eV
energy without entropy = -88.08414145 energy(sigma->0) = -88.07639608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1978704E-02 (-0.1145875E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0642714 magnetization
Broyden mixing:
rms(total) = 0.85634E-02 rms(broyden)= 0.85629E-02
rms(prec ) = 0.13243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
3.6187 2.6337 2.0138 1.0760 1.0760 0.9453 0.9453 0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2844.06162229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82064703
PAW double counting = 5257.67703097 -5196.22402373
entropy T*S EENTRO = 0.01161642
eigenvalues EBANDS = -559.76248343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07450210 eV
energy without entropy = -88.08611852 energy(sigma->0) = -88.07837424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2160705E-02 (-0.1560734E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0642554 magnetization
Broyden mixing:
rms(total) = 0.32632E-02 rms(broyden)= 0.32532E-02
rms(prec ) = 0.63779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7257
4.9378 2.7062 2.1539 1.4054 1.0656 1.0656 0.9585 0.9585 1.0028 1.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2844.64190671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82831999
PAW double counting = 5258.83626897 -5197.38437207
entropy T*S EENTRO = 0.01161541
eigenvalues EBANDS = -559.19092133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07666280 eV
energy without entropy = -88.08827821 energy(sigma->0) = -88.08053461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2046516E-02 (-0.2762319E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0641297 magnetization
Broyden mixing:
rms(total) = 0.20179E-02 rms(broyden)= 0.20173E-02
rms(prec ) = 0.35293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7410
5.4840 2.5260 2.5260 1.4939 0.9979 0.9979 1.0705 1.0705 1.1271 0.9899
0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2844.88546457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82553712
PAW double counting = 5258.55775077 -5197.10698145
entropy T*S EENTRO = 0.01161579
eigenvalues EBANDS = -558.94549991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07870932 eV
energy without entropy = -88.09032511 energy(sigma->0) = -88.08258125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8763974E-03 (-0.9327647E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0640731 magnetization
Broyden mixing:
rms(total) = 0.11239E-02 rms(broyden)= 0.11233E-02
rms(prec ) = 0.21235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8983
6.6942 3.1043 2.4803 2.0121 0.9920 0.9920 1.0630 1.0630 1.2922 1.1942
0.9463 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2844.98561851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82641191
PAW double counting = 5259.57211396 -5198.12202799
entropy T*S EENTRO = 0.01161572
eigenvalues EBANDS = -558.84641374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07958572 eV
energy without entropy = -88.09120144 energy(sigma->0) = -88.08345762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.6760227E-03 (-0.9152739E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0644106 magnetization
Broyden mixing:
rms(total) = 0.79115E-03 rms(broyden)= 0.79042E-03
rms(prec ) = 0.11734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8526
6.9186 3.2883 2.5901 2.1225 0.9936 0.9936 1.3143 1.0486 1.0486 1.0326
1.0326 0.8499 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2844.89923340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81905953
PAW double counting = 5258.76035057 -5197.30970842
entropy T*S EENTRO = 0.01161545
eigenvalues EBANDS = -558.92667841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08026174 eV
energy without entropy = -88.09187719 energy(sigma->0) = -88.08413356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9930260E-04 (-0.6717430E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0644029 magnetization
Broyden mixing:
rms(total) = 0.60683E-03 rms(broyden)= 0.60677E-03
rms(prec ) = 0.87102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
7.3027 3.6361 2.4712 2.4712 0.9902 0.9902 1.4257 1.4257 1.0433 1.0433
1.1831 1.0301 1.0301 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2844.91229806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81975464
PAW double counting = 5259.09179868 -5197.64130958
entropy T*S EENTRO = 0.01161545
eigenvalues EBANDS = -558.91425512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08036104 eV
energy without entropy = -88.09197649 energy(sigma->0) = -88.08423286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 531
total energy-change (2. order) :-0.1342851E-03 (-0.3019402E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0642224 magnetization
Broyden mixing:
rms(total) = 0.64573E-03 rms(broyden)= 0.64525E-03
rms(prec ) = 0.84712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9035
7.3720 4.1371 2.5349 2.5349 1.7700 1.0805 1.0805 1.0849 1.0849 0.9212
0.9212 0.9938 0.9938 1.0213 1.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2844.91293055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82001385
PAW double counting = 5259.40601171 -5197.95558710
entropy T*S EENTRO = 0.01161553
eigenvalues EBANDS = -558.91395171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08049533 eV
energy without entropy = -88.09211085 energy(sigma->0) = -88.08436717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1262619E-04 (-0.3310268E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0642304 magnetization
Broyden mixing:
rms(total) = 0.31000E-03 rms(broyden)= 0.30995E-03
rms(prec ) = 0.41691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9183
7.6303 4.3739 2.6630 2.4203 1.9476 1.1666 1.1666 0.9921 0.9921 1.2931
1.0610 1.0610 1.0643 1.0643 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2844.90878003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82003434
PAW double counting = 5259.46253856 -5198.01202836
entropy T*S EENTRO = 0.01161554
eigenvalues EBANDS = -558.91822093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08050795 eV
energy without entropy = -88.09212349 energy(sigma->0) = -88.08437980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 386
total energy-change (2. order) :-0.2234826E-04 (-0.7472383E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0642489 magnetization
Broyden mixing:
rms(total) = 0.26220E-03 rms(broyden)= 0.26181E-03
rms(prec ) = 0.33948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9235
7.7817 4.6364 2.7674 2.5518 1.8870 1.8870 1.0356 1.0356 0.9925 0.9925
1.1209 1.1209 1.0603 1.0603 0.9095 0.9301 0.9301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2844.90921378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82022180
PAW double counting = 5259.39949914 -5197.94900206
entropy T*S EENTRO = 0.01161557
eigenvalues EBANDS = -558.91798390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08053030 eV
energy without entropy = -88.09214587 energy(sigma->0) = -88.08440216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.9807679E-05 (-0.1606822E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0642489 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82918175
-Hartree energ DENC = -2844.90505287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81998579
PAW double counting = 5259.19392342 -5197.74341536
entropy T*S EENTRO = 0.01161556
eigenvalues EBANDS = -558.92192958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08054011 eV
energy without entropy = -88.09215567 energy(sigma->0) = -88.08441196
--------------------------------------------------------------------------------------------------------
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 -79.7341 2 -79.5486 3 -79.7915 4 -79.4280 5 -93.1123
6 -93.1423 7 -93.7599 8 -93.0019 9 -39.7417 10 -39.7509
11 -39.7095 12 -39.6710 13 -40.1340 14 -40.2772 15 -38.9032
16 -39.0062 17 -39.5460 18 -45.9087
E-fermi : -5.2145 XC(G=0): -2.6678 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2058 2.00000
2 -23.9892 2.00000
3 -23.5724 2.00000
4 -23.1870 2.00000
5 -14.2551 2.00000
6 -13.5427 2.00000
7 -12.6618 2.00000
8 -11.6695 2.00000
9 -10.4270 2.00000
10 -9.9431 2.00000
11 -9.4739 2.00000
12 -9.2887 2.00000
13 -8.8793 2.00000
14 -8.6402 2.00000
15 -8.4709 2.00000
16 -7.9194 2.00000
17 -7.6433 2.00000
18 -7.3772 2.00000
19 -7.0182 2.00000
20 -6.8193 2.00000
21 -6.7779 2.00000
22 -6.2559 2.00000
23 -6.1832 2.00000
24 -5.8671 2.00004
25 -5.3830 2.00014
26 -1.0395 -0.00000
27 0.0837 -0.00000
28 0.3607 0.00000
29 0.4049 0.00000
30 0.5712 0.00000
31 0.9257 0.00000
32 1.2820 0.00000
33 1.4219 0.00000
34 1.5378 0.00000
35 1.5756 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2063 2.00000
2 -23.9898 2.00000
3 -23.5730 2.00000
4 -23.1876 2.00000
5 -14.2553 2.00000
6 -13.5431 2.00000
7 -12.6620 2.00000
8 -11.6700 2.00000
9 -10.4254 2.00000
10 -9.9448 2.00000
11 -9.4751 2.00000
12 -9.2899 2.00000
13 -8.8780 2.00000
14 -8.6404 2.00000
15 -8.4713 2.00000
16 -7.9203 2.00000
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19 -7.0207 2.00000
20 -6.8203 2.00000
21 -6.7787 2.00000
22 -6.2574 2.00000
23 -6.1794 2.00000
24 -5.8713 2.00003
25 -5.3839 2.00220
26 -1.0343 -0.00000
27 0.2215 0.00000
28 0.3783 0.00000
29 0.4672 0.00000
30 0.5962 0.00000
31 0.7949 0.00000
32 1.0384 0.00000
33 1.4077 0.00000
34 1.4627 0.00000
35 1.5703 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2063 2.00000
2 -23.9899 2.00000
3 -23.5729 2.00000
4 -23.1876 2.00000
5 -14.2542 2.00000
6 -13.5438 2.00000
7 -12.6644 2.00000
8 -11.6696 2.00000
9 -10.4211 2.00000
10 -9.9432 2.00000
11 -9.4739 2.00000
12 -9.2972 2.00000
13 -8.8777 2.00000
14 -8.6421 2.00000
15 -8.4727 2.00000
16 -7.9218 2.00000
17 -7.6450 2.00000
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19 -7.0179 2.00000
20 -6.8168 2.00000
21 -6.7742 2.00000
22 -6.2595 2.00000
23 -6.1845 2.00000
24 -5.8668 2.00004
25 -5.3820 1.99807
26 -1.0023 -0.00000
27 0.0556 -0.00000
28 0.2358 0.00000
29 0.4814 0.00000
30 0.6201 0.00000
31 0.9091 0.00000
32 1.1555 0.00000
33 1.3077 0.00000
34 1.4509 0.00000
35 1.6671 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2065 2.00000
2 -23.9898 2.00000
3 -23.5729 2.00000
4 -23.1875 2.00000
5 -14.2554 2.00000
6 -13.5429 2.00000
7 -12.6621 2.00000
8 -11.6701 2.00000
9 -10.4266 2.00000
10 -9.9438 2.00000
11 -9.4752 2.00000
12 -9.2888 2.00000
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20 -6.8207 2.00000
21 -6.7778 2.00000
22 -6.2564 2.00000
23 -6.1848 2.00000
24 -5.8690 2.00004
25 -5.3835 2.00126
26 -1.0386 -0.00000
27 0.1651 0.00000
28 0.3204 0.00000
29 0.4627 0.00000
30 0.6869 0.00000
31 0.8437 0.00000
32 1.0821 0.00000
33 1.4216 0.00000
34 1.4955 0.00000
35 1.5540 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2064 2.00000
2 -23.9898 2.00000
3 -23.5729 2.00000
4 -23.1875 2.00000
5 -14.2541 2.00000
6 -13.5439 2.00000
7 -12.6643 2.00000
8 -11.6696 2.00000
9 -10.4192 2.00000
10 -9.9444 2.00000
11 -9.4747 2.00000
12 -9.2980 2.00000
13 -8.8760 2.00000
14 -8.6420 2.00000
15 -8.4726 2.00000
16 -7.9219 2.00000
17 -7.6457 2.00000
18 -7.3759 2.00000
19 -7.0195 2.00000
20 -6.8171 2.00000
21 -6.7742 2.00000
22 -6.2602 2.00000
23 -6.1796 2.00000
24 -5.8705 2.00004
25 -5.3825 1.99905
26 -1.0004 -0.00000
27 0.1058 -0.00000
28 0.3250 0.00000
29 0.5507 0.00000
30 0.7171 0.00000
31 0.8252 0.00000
32 1.0486 0.00000
33 1.2828 0.00000
34 1.3970 0.00000
35 1.5090 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2063 2.00000
2 -23.9898 2.00000
3 -23.5729 2.00000
4 -23.1876 2.00000
5 -14.2541 2.00000
6 -13.5437 2.00000
7 -12.6644 2.00000
8 -11.6697 2.00000
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12 -9.2969 2.00000
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14 -8.6428 2.00000
15 -8.4714 2.00000
16 -7.9234 2.00000
17 -7.6446 2.00000
18 -7.3766 2.00000
19 -7.0162 2.00000
20 -6.8174 2.00000
21 -6.7734 2.00000
22 -6.2592 2.00000
23 -6.1851 2.00000
24 -5.8678 2.00004
25 -5.3822 1.99838
26 -1.0014 -0.00000
27 0.0503 -0.00000
28 0.2891 0.00000
29 0.5691 0.00000
30 0.7914 0.00000
31 0.8817 0.00000
32 0.9296 0.00000
33 1.1987 0.00000
34 1.4702 0.00000
35 1.5318 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2062 2.00000
2 -23.9897 2.00000
3 -23.5730 2.00000
4 -23.1875 2.00000
5 -14.2553 2.00000
6 -13.5430 2.00000
7 -12.6620 2.00000
8 -11.6701 2.00000
9 -10.4248 2.00000
10 -9.9451 2.00000
11 -9.4760 2.00000
12 -9.2896 2.00000
13 -8.8772 2.00000
14 -8.6410 2.00000
15 -8.4702 2.00000
16 -7.9218 2.00000
17 -7.6444 2.00000
18 -7.3787 2.00000
19 -7.0191 2.00000
20 -6.8210 2.00000
21 -6.7776 2.00000
22 -6.2569 2.00000
23 -6.1802 2.00000
24 -5.8725 2.00003
25 -5.3838 2.00207
26 -1.0334 -0.00000
27 0.2219 0.00000
28 0.3608 0.00000
29 0.5882 0.00000
30 0.7144 0.00000
31 0.8441 0.00000
32 1.0187 0.00000
33 1.2394 0.00000
34 1.4353 0.00000
35 1.5629 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2058 2.00000
2 -23.9893 2.00000
3 -23.5726 2.00000
4 -23.1871 2.00000
5 -14.2540 2.00000
6 -13.5435 2.00000
7 -12.6640 2.00000
8 -11.6694 2.00000
9 -10.4184 2.00000
10 -9.9445 2.00000
11 -9.4752 2.00000
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13 -8.8747 2.00000
14 -8.6422 2.00000
15 -8.4710 2.00000
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18 -7.3760 2.00000
19 -7.0175 2.00000
20 -6.8172 2.00000
21 -6.7726 2.00000
22 -6.2592 2.00000
23 -6.1799 2.00000
24 -5.8710 2.00004
25 -5.3822 1.99853
26 -0.9989 -0.00000
27 0.0972 -0.00000
28 0.3518 0.00000
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30 0.7922 0.00000
31 0.9370 0.00000
32 1.1979 0.00000
33 1.2290 0.00000
34 1.3576 0.00000
35 1.5006 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
13.686 -16.770 -0.041 -0.021 0.002 0.051 0.026 -0.002
-16.770 20.578 0.052 0.027 -0.002 -0.066 -0.034 0.003
-0.041 0.052 -10.252 0.012 -0.038 12.664 -0.015 0.050
-0.021 0.027 0.012 -10.256 0.061 -0.015 12.670 -0.082
0.002 -0.002 -0.038 0.061 -10.360 0.050 -0.082 12.808
0.051 -0.066 12.664 -0.015 0.050 -15.563 0.021 -0.067
0.026 -0.034 -0.015 12.670 -0.082 0.021 -15.570 0.110
-0.002 0.003 0.050 -0.082 12.808 -0.067 0.110 -15.756
total augmentation occupancy for first ion, spin component: 1
3.035 0.586 0.148 0.073 -0.005 0.060 0.030 -0.002
0.586 0.144 0.131 0.067 -0.006 0.027 0.013 -0.001
0.148 0.131 2.275 -0.022 0.074 0.279 -0.015 0.051
0.073 0.067 -0.022 2.302 -0.127 -0.015 0.288 -0.084
-0.005 -0.006 0.074 -0.127 2.491 0.051 -0.084 0.425
0.060 0.027 0.279 -0.015 0.051 0.039 -0.005 0.014
0.030 0.013 -0.015 0.288 -0.084 -0.005 0.042 -0.024
-0.002 -0.001 0.051 -0.084 0.425 0.014 -0.024 0.081
------------------------ 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 -65.94660 1105.97726 -166.20357 -74.85943 -40.82985 -613.56066
Hartree 700.48265 1494.45754 649.96805 -55.65902 -26.08881 -440.84441
E(xc) -203.54874 -202.29864 -203.67755 -0.12225 -0.20722 -0.45795
Local -1223.42271 -3134.05430 -1078.97888 135.09605 62.63920 1040.42660
n-local 13.90562 11.27360 14.74311 -0.37985 1.26785 1.55815
augment 8.23249 5.83859 8.45945 -0.02381 0.27276 0.46442
Kinetic 758.30363 703.69175 764.33251 1.74199 5.74868 11.40345
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4606050 -7.5811488 -3.8238281 5.7936822 2.8026097 -1.0104111
in kB -7.1466803 -12.1463447 -6.1264506 9.2825063 4.4902778 -1.6188577
external PRESSURE = -8.4731585 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
-----------------------------------------------------------------------------------------------
-.294E+02 0.178E+03 0.639E+02 0.301E+02 -.195E+03 -.725E+02 -.772E+00 0.164E+02 0.854E+01 0.322E-04 -.143E-03 -.541E-04
-.771E+02 -.478E+02 0.136E+03 0.808E+02 0.473E+02 -.151E+03 -.462E+01 0.122E+01 0.156E+02 0.339E-03 0.972E-04 -.475E-03
0.324E+02 0.366E+02 -.139E+03 -.212E+02 -.369E+02 0.150E+03 -.117E+02 0.242E+01 -.105E+02 -.491E-03 -.628E-06 -.407E-03
0.725E+02 -.103E+03 -.479E+01 -.798E+02 0.701E+02 -.629E+01 0.473E+01 0.213E+02 0.140E+02 0.106E-03 0.917E-04 -.149E-03
0.120E+03 0.135E+03 -.137E+01 -.123E+03 -.137E+03 0.168E+01 0.251E+01 0.120E+01 -.418E+00 -.585E-03 -.943E-03 -.323E-03
-.164E+03 0.623E+02 0.235E+02 0.167E+03 -.640E+02 -.226E+02 -.313E+01 0.273E+01 -.126E+01 0.428E-03 0.806E-03 -.553E-03
0.816E+02 -.514E+02 -.125E+03 -.846E+02 0.499E+02 0.132E+03 0.395E+01 0.253E+01 -.964E+01 -.265E-03 0.123E-02 -.265E-04
0.667E+01 -.119E+03 0.471E+02 0.177E+01 0.128E+03 -.480E+02 -.843E+01 -.701E+01 0.511E-01 0.273E-03 -.495E-03 -.134E-03
0.113E+02 0.419E+02 -.274E+02 -.114E+02 -.447E+02 0.293E+02 0.113E+00 0.257E+01 -.194E+01 -.511E-04 -.105E-03 -.342E-04
0.449E+02 0.127E+02 0.281E+02 -.475E+02 -.125E+02 -.302E+02 0.250E+01 -.189E+00 0.202E+01 -.261E-04 -.748E-04 0.194E-04
-.324E+02 0.271E+02 0.338E+02 0.338E+02 -.287E+02 -.362E+02 -.147E+01 0.166E+01 0.235E+01 0.312E-04 -.130E-06 -.504E-04
-.424E+02 0.294E+01 -.310E+02 0.443E+02 -.251E+01 0.336E+02 -.187E+01 -.422E+00 -.252E+01 0.461E-04 0.249E-04 -.309E-04
0.485E+02 -.790E+00 -.162E+02 -.517E+02 0.562E+00 0.164E+02 0.321E+01 0.450E+00 -.138E+00 -.409E-04 0.371E-04 0.260E-04
-.110E+02 -.122E+02 -.470E+02 0.128E+02 0.130E+02 0.502E+02 -.170E+01 -.535E+00 -.288E+01 -.248E-06 0.922E-04 0.414E-04
0.184E+02 -.257E+02 0.228E+02 -.183E+02 0.246E+02 -.226E+02 0.119E+01 -.112E+01 0.404E+00 0.506E-04 0.374E-04 0.280E-04
-.199E+02 -.274E+02 0.329E+02 0.218E+02 0.286E+02 -.354E+02 -.140E+01 -.151E+01 0.234E+01 0.291E-04 -.199E-05 -.694E-05
-.283E+02 -.281E+02 -.232E+02 0.293E+02 0.290E+02 0.258E+02 -.127E+01 -.109E+01 -.255E+01 -.278E-04 0.118E-04 -.388E-04
-.110E+02 -.111E+03 0.117E+02 0.153E+02 0.131E+03 -.148E+02 -.257E+01 -.119E+02 0.237E+01 -.998E-04 -.522E-03 0.110E-03
-----------------------------------------------------------------------------------------------
0.207E+02 -.287E+02 -.158E+02 0.995E-13 0.000E+00 0.888E-14 -.207E+02 0.287E+02 0.159E+02 -.250E-03 0.142E-03 -.206E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68737 2.36110 4.78553 -0.083998 -0.390866 -0.081753
5.61402 4.68107 3.74532 -0.979300 0.639492 0.312115
3.32360 3.69453 6.61543 -0.471311 2.162346 0.786143
3.05381 6.49333 5.98559 -2.504965 -11.204394 2.949457
3.29845 2.39804 5.64260 0.008180 -0.214659 -0.109302
6.02815 3.18199 4.36387 -0.131590 1.002380 -0.360982
2.71921 5.17941 7.16935 0.926139 1.017016 -2.717481
5.14068 6.30996 3.90241 0.017605 1.406933 -0.760031
3.24235 1.20765 6.51785 -0.017566 -0.200957 -0.002641
2.14861 2.48036 4.71566 -0.127602 -0.054133 -0.140137
6.70715 2.42182 3.28583 0.002937 0.034362 -0.019887
6.90513 3.37696 5.54940 0.022117 0.010416 0.032898
1.25077 4.99024 7.24697 -0.011560 0.221813 0.055999
3.43273 5.42334 8.41847 0.103375 0.206530 0.372572
3.73282 7.38966 3.56455 1.273509 -2.189018 0.621325
5.84275 6.98584 2.78544 0.445729 -0.234380 -0.208582
5.73926 6.82879 5.17180 -0.206590 -0.169589 0.019274
3.23400 7.32110 5.84452 1.734890 7.956708 -0.748984
-----------------------------------------------------------------------------------
total drift: -0.012141 0.004503 0.012601
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.0805401077 eV
energy without entropy= -88.0921556655 energy(sigma->0) = -88.08441196
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.987 0.005 4.227
2 1.234 2.935 0.004 4.173
3 1.234 2.965 0.004 4.204
4 1.227 3.004 0.010 4.240
5 0.675 0.975 0.323 1.973
6 0.672 0.947 0.300 1.919
7 0.666 0.871 0.234 1.771
8 0.672 0.884 0.170 1.726
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.154 0.001 0.000 0.154
15 0.124 0.000 0.000 0.124
16 0.153 0.001 0.000 0.154
17 0.149 0.001 0.000 0.150
18 0.191 0.010 0.001 0.202
--------------------------------------------------
tot 9.15 15.58 1.05 25.78
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 164.010
User time (sec): 163.066
System time (sec): 0.944
Elapsed time (sec): 164.222
Maximum memory used (kb): 885936.
Average memory used (kb): N/A
Minor page faults: 187075
Major page faults: 0
Voluntary context switches: 5478