./iterations/neb0_image05_iter15_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:09:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.228 0.483- 6 1.64 5 1.65
2 0.555 0.465 0.385- 6 1.69 8 1.70
3 0.332 0.365 0.668- 5 1.64 7 1.69
4 0.331 0.637 0.571- 18 1.21 7 1.77
5 0.331 0.232 0.573- 9 1.49 10 1.50 3 1.64 1 1.65
6 0.603 0.312 0.439- 11 1.49 12 1.50 1 1.64 2 1.69
7 0.280 0.523 0.696- 14 1.53 13 1.54 3 1.69 4 1.77
8 0.510 0.626 0.414- 17 1.49 16 1.51 2 1.70
9 0.331 0.113 0.663- 5 1.49
10 0.215 0.234 0.479- 5 1.50
11 0.667 0.238 0.327- 6 1.49
12 0.695 0.328 0.555- 6 1.50
13 0.127 0.510 0.707- 7 1.54
14 0.343 0.553 0.832- 7 1.53
15 0.355 0.787 0.394-
16 0.551 0.691 0.284- 8 1.51
17 0.588 0.679 0.530- 8 1.49
18 0.325 0.752 0.531- 4 1.21
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)
0.469406730 0.227652800 0.482945530
0.555409800 0.464882610 0.384827810
0.332310200 0.365459950 0.667587290
0.330661940 0.637209360 0.570678460
0.331433820 0.231632280 0.572613860
0.602654340 0.312375190 0.438981240
0.279818700 0.523460920 0.696263650
0.510379440 0.625589160 0.414493690
0.330580870 0.113246580 0.663055540
0.214857910 0.233939950 0.478763460
0.667056310 0.237598060 0.326922350
0.695313900 0.327988790 0.555405820
0.127172310 0.510327710 0.707497800
0.343329410 0.552732240 0.832264930
0.354897010 0.787296290 0.393984920
0.551068170 0.690727810 0.284175300
0.588257290 0.678838850 0.529872090
0.325478000 0.751559410 0.530724260
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)
0.46940673 0.22765280 0.48294553
0.55540980 0.46488261 0.38482781
0.33231020 0.36545995 0.66758729
0.33066194 0.63720936 0.57067846
0.33143382 0.23163228 0.57261386
0.60265434 0.31237519 0.43898124
0.27981870 0.52346092 0.69626365
0.51037944 0.62558916 0.41449369
0.33058087 0.11324658 0.66305554
0.21485791 0.23393995 0.47876346
0.66705631 0.23759806 0.32692235
0.69531390 0.32798879 0.55540582
0.12717231 0.51032771 0.70749780
0.34332941 0.55273224 0.83226493
0.35489701 0.78729629 0.39398492
0.55106817 0.69072781 0.28417530
0.58825729 0.67883885 0.52987209
0.32547800 0.75155941 0.53072426
position of ions in cartesian coordinates (Angst):
4.69406730 2.27652800 4.82945530
5.55409800 4.64882610 3.84827810
3.32310200 3.65459950 6.67587290
3.30661940 6.37209360 5.70678460
3.31433820 2.31632280 5.72613860
6.02654340 3.12375190 4.38981240
2.79818700 5.23460920 6.96263650
5.10379440 6.25589160 4.14493690
3.30580870 1.13246580 6.63055540
2.14857910 2.33939950 4.78763460
6.67056310 2.37598060 3.26922350
6.95313900 3.27988790 5.55405820
1.27172310 5.10327710 7.07497800
3.43329410 5.52732240 8.32264930
3.54897010 7.87296290 3.93984920
5.51068170 6.90727810 2.84175300
5.88257290 6.78838850 5.29872090
3.25478000 7.51559410 5.30724260
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1347
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3561957E+03 (-0.1420419E+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 = 904.40290576
-Hartree energ DENC = -2720.47483683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.98696285
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01245559
eigenvalues EBANDS = -259.43165261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 356.19574156 eV
energy without entropy = 356.20819715 energy(sigma->0) = 356.19989343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3514350E+03 (-0.3397896E+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 = 904.40290576
-Hartree energ DENC = -2720.47483683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.98696285
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00682818
eigenvalues EBANDS = -610.88598178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.76069616 eV
energy without entropy = 4.75386798 energy(sigma->0) = 4.75842010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9596628E+02 (-0.9539731E+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 = 904.40290576
-Hartree energ DENC = -2720.47483683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.98696285
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01246737
eigenvalues EBANDS = -706.85789937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20558224 eV
energy without entropy = -91.21804961 energy(sigma->0) = -91.20973803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4759304E+01 (-0.4739804E+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 = 904.40290576
-Hartree energ DENC = -2720.47483683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.98696285
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160251
eigenvalues EBANDS = -711.61633829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.96488602 eV
energy without entropy = -95.97648852 energy(sigma->0) = -95.96875352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1093309E+00 (-0.1092713E+00)
number of electron 49.9999986 magnetization
augmentation part 2.6266118 magnetization
Broyden mixing:
rms(total) = 0.20893E+01 rms(broyden)= 0.20883E+01
rms(prec ) = 0.26041E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2720.47483683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.98696285
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160131
eigenvalues EBANDS = -711.72566802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07421695 eV
energy without entropy = -96.08581826 energy(sigma->0) = -96.07808406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8000712E+01 (-0.3086584E+01)
number of electron 49.9999987 magnetization
augmentation part 2.0108575 magnetization
Broyden mixing:
rms(total) = 0.10846E+01 rms(broyden)= 0.10841E+01
rms(prec ) = 0.12133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
1.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2816.96157791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.35072905
PAW double counting = 2909.98869588 -2848.18455169
entropy T*S EENTRO = 0.01164452
eigenvalues EBANDS = -612.31650129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07350447 eV
energy without entropy = -88.08514899 energy(sigma->0) = -88.07738598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6934124E+00 (-0.1597552E+00)
number of electron 49.9999990 magnetization
augmentation part 1.9602175 magnetization
Broyden mixing:
rms(total) = 0.47118E+00 rms(broyden)= 0.47113E+00
rms(prec ) = 0.57526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
1.0428 1.4167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2832.33783905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.75988935
PAW double counting = 4133.92950002 -4072.08698813
entropy T*S EENTRO = 0.01164704
eigenvalues EBANDS = -597.69435822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.38009203 eV
energy without entropy = -87.39173906 energy(sigma->0) = -87.38397437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3358432E+00 (-0.6590116E-01)
number of electron 49.9999990 magnetization
augmentation part 1.9779832 magnetization
Broyden mixing:
rms(total) = 0.16973E+00 rms(broyden)= 0.16971E+00
rms(prec ) = 0.22754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
2.1304 1.0801 1.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2847.08533093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.97086144
PAW double counting = 4762.48565671 -4700.62607387
entropy T*S EENTRO = 0.01164748
eigenvalues EBANDS = -583.83906667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.04424888 eV
energy without entropy = -87.05589636 energy(sigma->0) = -87.04813137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.7417220E-01 (-0.1458596E-01)
number of electron 49.9999989 magnetization
augmentation part 1.9706026 magnetization
Broyden mixing:
rms(total) = 0.52360E-01 rms(broyden)= 0.52333E-01
rms(prec ) = 0.89525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
2.2622 0.9976 0.9976 1.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2862.32075842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.90726568
PAW double counting = 4979.71226405 -4917.90509268
entropy T*S EENTRO = 0.01165456
eigenvalues EBANDS = -569.41346683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97007668 eV
energy without entropy = -86.98173124 energy(sigma->0) = -86.97396153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.7674925E-02 (-0.2163648E-02)
number of electron 49.9999989 magnetization
augmentation part 1.9699081 magnetization
Broyden mixing:
rms(total) = 0.26430E-01 rms(broyden)= 0.26423E-01
rms(prec ) = 0.56298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
2.2914 1.8082 1.0252 1.0252 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2867.20403982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11385056
PAW double counting = 4990.00017093 -4928.19345015
entropy T*S EENTRO = 0.01165791
eigenvalues EBANDS = -564.72864814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.96240175 eV
energy without entropy = -86.97405966 energy(sigma->0) = -86.96628772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.7305781E-03 (-0.9671121E-03)
number of electron 49.9999990 magnetization
augmentation part 1.9695634 magnetization
Broyden mixing:
rms(total) = 0.16889E-01 rms(broyden)= 0.16883E-01
rms(prec ) = 0.39192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
2.4697 2.1010 0.9854 0.9854 1.0097 1.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2870.24000376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19925592
PAW double counting = 4971.73823262 -4909.92269924
entropy T*S EENTRO = 0.01165921
eigenvalues EBANDS = -561.78763405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.96313233 eV
energy without entropy = -86.97479155 energy(sigma->0) = -86.96701874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2734024E-02 (-0.3274771E-03)
number of electron 49.9999989 magnetization
augmentation part 1.9698569 magnetization
Broyden mixing:
rms(total) = 0.97392E-02 rms(broyden)= 0.97361E-02
rms(prec ) = 0.25116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.5892 2.5892 1.0850 1.0986 1.0986 1.0133 1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2872.68165182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25764535
PAW double counting = 4956.32876867 -4894.50111643
entropy T*S EENTRO = 0.01165906
eigenvalues EBANDS = -559.41922814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.96586636 eV
energy without entropy = -86.97752541 energy(sigma->0) = -86.96975271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.4202713E-02 (-0.1760792E-03)
number of electron 49.9999989 magnetization
augmentation part 1.9715448 magnetization
Broyden mixing:
rms(total) = 0.81511E-02 rms(broyden)= 0.81493E-02
rms(prec ) = 0.15287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6270
3.4518 2.5994 1.9565 0.9399 1.0357 1.0357 0.9985 0.9985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2874.61206102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27822116
PAW double counting = 4940.16511437 -4878.32470556
entropy T*S EENTRO = 0.01165893
eigenvalues EBANDS = -557.52635391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97006907 eV
energy without entropy = -86.98172800 energy(sigma->0) = -86.97395538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2968405E-02 (-0.9905210E-04)
number of electron 49.9999989 magnetization
augmentation part 1.9697871 magnetization
Broyden mixing:
rms(total) = 0.35121E-02 rms(broyden)= 0.35104E-02
rms(prec ) = 0.73485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7711
4.6857 2.5791 2.1806 1.4752 0.9361 1.0144 1.0144 1.0272 1.0272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2876.11709572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.31319939
PAW double counting = 4947.70603441 -4885.86689403
entropy T*S EENTRO = 0.01165954
eigenvalues EBANDS = -556.05799803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97303747 eV
energy without entropy = -86.98469701 energy(sigma->0) = -86.97692399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2461474E-02 (-0.5144746E-04)
number of electron 49.9999989 magnetization
augmentation part 1.9694750 magnetization
Broyden mixing:
rms(total) = 0.35240E-02 rms(broyden)= 0.35223E-02
rms(prec ) = 0.53108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8030
5.4964 2.7078 2.3361 1.5843 0.9945 0.9945 0.9399 0.9399 1.0183 1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2876.51113431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.31023853
PAW double counting = 4947.62590750 -4885.78775256
entropy T*S EENTRO = 0.01165971
eigenvalues EBANDS = -555.66247477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97549895 eV
energy without entropy = -86.98715866 energy(sigma->0) = -86.97938552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.9512849E-03 (-0.1484889E-04)
number of electron 49.9999989 magnetization
augmentation part 1.9700178 magnetization
Broyden mixing:
rms(total) = 0.24495E-02 rms(broyden)= 0.24486E-02
rms(prec ) = 0.36237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7854
5.8004 2.5743 2.5743 1.5249 1.0983 1.0983 1.0028 1.0028 1.0435 1.0435
0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2876.54698281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30649496
PAW double counting = 4947.25660246 -4885.41786085
entropy T*S EENTRO = 0.01165967
eigenvalues EBANDS = -555.62442061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97645023 eV
energy without entropy = -86.98810990 energy(sigma->0) = -86.98033679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.7040274E-03 (-0.2267850E-04)
number of electron 49.9999989 magnetization
augmentation part 1.9699792 magnetization
Broyden mixing:
rms(total) = 0.24099E-02 rms(broyden)= 0.24085E-02
rms(prec ) = 0.33083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
6.4119 2.7509 2.5358 1.9593 1.2240 0.9482 1.0563 1.0563 1.0021 1.0021
0.9465 0.9465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2876.56409545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30516109
PAW double counting = 4947.16016908 -4885.32123665
entropy T*S EENTRO = 0.01165951
eigenvalues EBANDS = -555.60686880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97715426 eV
energy without entropy = -86.98881377 energy(sigma->0) = -86.98104076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.3303629E-03 (-0.9052365E-05)
number of electron 49.9999989 magnetization
augmentation part 1.9703178 magnetization
Broyden mixing:
rms(total) = 0.15659E-02 rms(broyden)= 0.15650E-02
rms(prec ) = 0.20701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8472
6.9786 3.2610 2.5418 2.1063 1.4618 1.0044 1.0044 1.0177 1.0177 0.9032
0.9032 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2876.47783221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.29938173
PAW double counting = 4945.69195893 -4883.85200358
entropy T*S EENTRO = 0.01165940
eigenvalues EBANDS = -555.68870585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97748462 eV
energy without entropy = -86.98914403 energy(sigma->0) = -86.98137109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.1330303E-03 (-0.2691804E-05)
number of electron 49.9999989 magnetization
augmentation part 1.9702211 magnetization
Broyden mixing:
rms(total) = 0.83288E-03 rms(broyden)= 0.83256E-03
rms(prec ) = 0.11040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8789
7.1762 3.5127 2.4889 2.4889 1.6430 1.0218 1.0218 0.9357 1.0388 1.0388
1.0345 1.0345 0.9344 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2876.51013914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30069451
PAW double counting = 4946.36103007 -4884.52148475
entropy T*S EENTRO = 0.01165949
eigenvalues EBANDS = -555.65743480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97761765 eV
energy without entropy = -86.98927714 energy(sigma->0) = -86.98150415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.1420476E-03 (-0.4128687E-05)
number of electron 49.9999989 magnetization
augmentation part 1.9699498 magnetization
Broyden mixing:
rms(total) = 0.63080E-03 rms(broyden)= 0.62990E-03
rms(prec ) = 0.83104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8541
7.3345 3.8734 2.4904 2.4904 1.6034 0.9400 0.9400 1.0355 1.0355 1.2427
1.0305 1.0305 0.9728 0.8962 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2876.51545826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30124281
PAW double counting = 4947.02236458 -4885.18318293
entropy T*S EENTRO = 0.01165958
eigenvalues EBANDS = -555.65244244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97775970 eV
energy without entropy = -86.98941929 energy(sigma->0) = -86.98164623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1853275E-04 (-0.3329703E-06)
number of electron 49.9999989 magnetization
augmentation part 1.9699751 magnetization
Broyden mixing:
rms(total) = 0.41858E-03 rms(broyden)= 0.41854E-03
rms(prec ) = 0.54774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8986
7.5493 4.3449 2.5776 2.5776 1.9359 1.4269 1.0059 1.0059 1.0455 1.0455
0.9946 0.9946 1.0281 1.0281 0.9084 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2876.50739277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30089120
PAW double counting = 4946.89864667 -4885.05933168
entropy T*S EENTRO = 0.01165954
eigenvalues EBANDS = -555.66030815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97777823 eV
energy without entropy = -86.98943777 energy(sigma->0) = -86.98166475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.2347654E-04 (-0.7411465E-06)
number of electron 49.9999989 magnetization
augmentation part 1.9700515 magnetization
Broyden mixing:
rms(total) = 0.22277E-03 rms(broyden)= 0.22229E-03
rms(prec ) = 0.29120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8860
7.7445 4.6228 2.6995 2.5627 1.9571 1.5670 1.0057 1.0057 1.0234 1.0234
1.0124 1.0124 1.0234 1.0234 0.9312 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2876.50411223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30091073
PAW double counting = 4946.76242064 -4884.92304633
entropy T*S EENTRO = 0.01165951
eigenvalues EBANDS = -555.66369098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97780171 eV
energy without entropy = -86.98946122 energy(sigma->0) = -86.98168821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5329897E-05 (-0.1685276E-06)
number of electron 49.9999989 magnetization
augmentation part 1.9700515 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.40290576
-Hartree energ DENC = -2876.50974108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30125284
PAW double counting = 4946.81136292 -4884.97213872
entropy T*S EENTRO = 0.01165953
eigenvalues EBANDS = -555.65825949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.97780704 eV
energy without entropy = -86.98946657 energy(sigma->0) = -86.98169355
--------------------------------------------------------------------------------------------------------
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 -79.7039 2 -79.9093 3 -79.7313 4 -79.6403 5 -93.1611
6 -93.3571 7 -93.5328 8 -93.9441 9 -39.6895 10 -39.6696
11 -39.8529 12 -39.8007 13 -39.6897 14 -39.6361 15 -38.1950
16 -39.7695 17 -39.9922 18 -41.5450
E-fermi : -4.6333 XC(G=0): -2.6795 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1299 2.00000
2 -23.6758 2.00000
3 -23.3759 2.00000
4 -22.7569 2.00000
5 -14.0940 2.00000
6 -13.2627 2.00000
7 -12.5923 2.00000
8 -11.1785 2.00000
9 -10.5067 2.00000
10 -9.8578 2.00000
11 -9.4000 2.00000
12 -9.2043 2.00000
13 -8.9898 2.00000
14 -8.7120 2.00000
15 -8.3692 2.00000
16 -8.1102 2.00000
17 -7.9132 2.00000
18 -7.4403 2.00000
19 -7.1739 2.00000
20 -6.9695 2.00000
21 -6.9267 2.00000
22 -6.3343 2.00000
23 -6.1482 2.00000
24 -5.8988 2.00000
25 -4.7941 1.98237
26 -1.9430 -0.00000
27 -0.1172 -0.00000
28 0.2298 -0.00000
29 0.4281 -0.00000
30 0.5242 -0.00000
31 0.6278 -0.00000
32 1.1974 0.00000
33 1.3630 0.00000
34 1.4467 0.00000
35 1.6118 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1303 2.00000
2 -23.6764 2.00000
3 -23.3765 2.00000
4 -22.7574 2.00000
5 -14.0942 2.00000
6 -13.2630 2.00000
7 -12.5928 2.00000
8 -11.1790 2.00000
9 -10.5053 2.00000
10 -9.8590 2.00000
11 -9.4025 2.00000
12 -9.2045 2.00000
13 -8.9893 2.00000
14 -8.7117 2.00000
15 -8.3696 2.00000
16 -8.1110 2.00000
17 -7.9149 2.00000
18 -7.4415 2.00000
19 -7.1744 2.00000
20 -6.9715 2.00000
21 -6.9276 2.00000
22 -6.3318 2.00000
23 -6.1469 2.00000
24 -5.9055 2.00000
25 -4.7949 1.98435
26 -1.9400 -0.00000
27 -0.0775 -0.00000
28 0.3642 -0.00000
29 0.4202 -0.00000
30 0.5612 -0.00000
31 0.6391 -0.00000
32 0.8853 0.00000
33 1.3129 0.00000
34 1.4296 0.00000
35 1.5787 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1304 2.00000
2 -23.6763 2.00000
3 -23.3765 2.00000
4 -22.7575 2.00000
5 -14.0931 2.00000
6 -13.2625 2.00000
7 -12.5964 2.00000
8 -11.1792 2.00000
9 -10.5023 2.00000
10 -9.8518 2.00000
11 -9.4008 2.00000
12 -9.2128 2.00000
13 -8.9897 2.00000
14 -8.7208 2.00000
15 -8.3694 2.00000
16 -8.1160 2.00000
17 -7.9117 2.00000
18 -7.4407 2.00000
19 -7.1596 2.00000
20 -6.9733 2.00000
21 -6.9222 2.00000
22 -6.3346 2.00000
23 -6.1453 2.00000
24 -5.8995 2.00000
25 -4.8100 2.01704
26 -1.9335 -0.00000
27 -0.1738 -0.00000
28 0.2321 -0.00000
29 0.4104 -0.00000
30 0.5414 -0.00000
31 0.9409 0.00000
32 1.0835 0.00000
33 1.1576 0.00000
34 1.4570 0.00000
35 1.4919 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1304 2.00000
2 -23.6763 2.00000
3 -23.3764 2.00000
4 -22.7574 2.00000
5 -14.0942 2.00000
6 -13.2628 2.00000
7 -12.5927 2.00000
8 -11.1791 2.00000
9 -10.5066 2.00000
10 -9.8581 2.00000
11 -9.4007 2.00000
12 -9.2052 2.00000
13 -8.9897 2.00000
14 -8.7130 2.00000
15 -8.3680 2.00000
16 -8.1128 2.00000
17 -7.9141 2.00000
18 -7.4419 2.00000
19 -7.1741 2.00000
20 -6.9702 2.00000
21 -6.9261 2.00000
22 -6.3347 2.00000
23 -6.1494 2.00000
24 -5.9012 2.00000
25 -4.7943 1.98274
26 -1.9434 -0.00000
27 -0.1009 -0.00000
28 0.3621 -0.00000
29 0.4654 -0.00000
30 0.5280 -0.00000
31 0.7397 0.00000
32 0.8190 0.00000
33 1.2567 0.00000
34 1.4915 0.00000
35 1.5108 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1303 2.00000
2 -23.6763 2.00000
3 -23.3764 2.00000
4 -22.7574 2.00000
5 -14.0932 2.00000
6 -13.2625 2.00000
7 -12.5966 2.00000
8 -11.1791 2.00000
9 -10.5007 2.00000
10 -9.8523 2.00000
11 -9.4028 2.00000
12 -9.2125 2.00000
13 -8.9886 2.00000
14 -8.7200 2.00000
15 -8.3692 2.00000
16 -8.1160 2.00000
17 -7.9129 2.00000
18 -7.4407 2.00000
19 -7.1595 2.00000
20 -6.9744 2.00000
21 -6.9225 2.00000
22 -6.3312 2.00000
23 -6.1435 2.00000
24 -5.9054 2.00000
25 -4.8103 2.01758
26 -1.9310 -0.00000
27 -0.1482 -0.00000
28 0.3590 -0.00000
29 0.4569 -0.00000
30 0.6383 -0.00000
31 0.8121 0.00000
32 0.9820 0.00000
33 1.1654 0.00000
34 1.3219 0.00000
35 1.4198 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1302 2.00000
2 -23.6763 2.00000
3 -23.3765 2.00000
4 -22.7575 2.00000
5 -14.0932 2.00000
6 -13.2624 2.00000
7 -12.5966 2.00000
8 -11.1793 2.00000
9 -10.5020 2.00000
10 -9.8516 2.00000
11 -9.4011 2.00000
12 -9.2132 2.00000
13 -8.9890 2.00000
14 -8.7214 2.00000
15 -8.3675 2.00000
16 -8.1181 2.00000
17 -7.9118 2.00000
18 -7.4414 2.00000
19 -7.1591 2.00000
20 -6.9732 2.00000
21 -6.9209 2.00000
22 -6.3343 2.00000
23 -6.1454 2.00000
24 -5.9012 2.00000
25 -4.8095 2.01593
26 -1.9342 -0.00000
27 -0.1770 -0.00000
28 0.3314 -0.00000
29 0.5167 -0.00000
30 0.6154 -0.00000
31 0.8633 0.00000
32 0.9276 0.00000
33 1.1900 0.00000
34 1.3068 0.00000
35 1.3997 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1303 2.00000
2 -23.6763 2.00000
3 -23.3765 2.00000
4 -22.7574 2.00000
5 -14.0942 2.00000
6 -13.2629 2.00000
7 -12.5929 2.00000
8 -11.1789 2.00000
9 -10.5050 2.00000
10 -9.8587 2.00000
11 -9.4027 2.00000
12 -9.2050 2.00000
13 -8.9886 2.00000
14 -8.7122 2.00000
15 -8.3678 2.00000
16 -8.1129 2.00000
17 -7.9148 2.00000
18 -7.4424 2.00000
19 -7.1738 2.00000
20 -6.9713 2.00000
21 -6.9263 2.00000
22 -6.3312 2.00000
23 -6.1472 2.00000
24 -5.9074 2.00000
25 -4.7947 1.98381
26 -1.9404 -0.00000
27 -0.0714 -0.00000
28 0.4023 -0.00000
29 0.5116 -0.00000
30 0.5758 -0.00000
31 0.7220 0.00000
32 1.0229 0.00000
33 1.2016 0.00000
34 1.2532 0.00000
35 1.4009 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1299 2.00000
2 -23.6760 2.00000
3 -23.3761 2.00000
4 -22.7570 2.00000
5 -14.0930 2.00000
6 -13.2622 2.00000
7 -12.5964 2.00000
8 -11.1788 2.00000
9 -10.5003 2.00000
10 -9.8518 2.00000
11 -9.4027 2.00000
12 -9.2127 2.00000
13 -8.9876 2.00000
14 -8.7202 2.00000
15 -8.3671 2.00000
16 -8.1178 2.00000
17 -7.9124 2.00000
18 -7.4411 2.00000
19 -7.1584 2.00000
20 -6.9736 2.00000
21 -6.9206 2.00000
22 -6.3301 2.00000
23 -6.1430 2.00000
24 -5.9066 2.00000
25 -4.8096 2.01617
26 -1.9315 -0.00000
27 -0.1473 -0.00000
28 0.4336 -0.00000
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30 0.6525 -0.00000
31 0.9392 0.00000
32 1.0573 0.00000
33 1.1848 0.00000
34 1.2471 0.00000
35 1.4014 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
13.682 -16.765 -0.042 -0.022 0.001 0.053 0.027 -0.001
-16.765 20.571 0.054 0.028 -0.001 -0.068 -0.035 0.001
-0.042 0.054 -10.250 0.012 -0.037 12.662 -0.016 0.050
-0.022 0.028 0.012 -10.255 0.062 -0.016 12.668 -0.083
0.001 -0.001 -0.037 0.062 -10.350 0.050 -0.083 12.796
0.053 -0.068 12.662 -0.016 0.050 -15.561 0.021 -0.067
0.027 -0.035 -0.016 12.668 -0.083 0.021 -15.569 0.111
-0.001 0.001 0.050 -0.083 12.796 -0.067 0.111 -15.741
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.149 0.073 -0.003 0.060 0.030 -0.001
0.574 0.140 0.138 0.069 -0.002 0.028 0.014 -0.000
0.149 0.138 2.265 -0.023 0.072 0.278 -0.016 0.051
0.073 0.069 -0.023 2.294 -0.123 -0.016 0.288 -0.085
-0.003 -0.002 0.072 -0.123 2.462 0.051 -0.085 0.415
0.060 0.028 0.278 -0.016 0.051 0.038 -0.005 0.014
0.030 0.014 -0.016 0.288 -0.085 -0.005 0.042 -0.024
-0.001 -0.000 0.051 -0.085 0.415 0.014 -0.024 0.078
------------------------ 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 -64.60500 1178.36479 -209.35899 -96.80522 -64.48995 -643.06996
Hartree 692.26279 1585.96595 598.27725 -60.49923 -43.80173 -447.04007
E(xc) -201.64126 -200.59278 -201.76479 -0.22553 -0.29183 -0.62582
Local -1210.28654 -3311.89410 -981.65417 152.91205 106.17679 1073.40280
n-local 13.71551 16.55056 18.49428 0.07555 0.79897 1.42504
augment 7.59434 5.54840 7.41350 0.45954 0.08687 0.61398
Kinetic 747.18807 703.21679 752.10676 7.38401 3.80550 16.70777
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.2390299 -15.3073305 -8.9531043 3.3011741 2.2846029 1.4137390
in kB -13.2003870 -24.5250579 -14.3444607 5.2890663 3.6603390 2.2650605
external PRESSURE = -17.3566352 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
-----------------------------------------------------------------------------------------------
-.302E+02 0.180E+03 0.633E+02 0.305E+02 -.198E+03 -.721E+02 -.225E+00 0.173E+02 0.888E+01 0.189E-04 -.279E-03 0.303E-04
-.820E+02 -.426E+02 0.144E+03 0.837E+02 0.421E+02 -.161E+03 -.250E+01 0.113E+01 0.175E+02 -.208E-04 0.231E-03 -.166E-03
0.422E+02 0.430E+02 -.157E+03 -.329E+02 -.455E+02 0.172E+03 -.952E+01 0.379E+01 -.153E+02 -.115E-03 -.202E-04 -.388E-03
0.671E+02 -.122E+03 -.807E+01 -.617E+02 0.122E+03 -.461E+01 -.532E+01 -.915E-01 0.130E+02 0.371E-03 0.235E-03 -.128E-03
0.118E+03 0.135E+03 -.115E+02 -.120E+03 -.137E+03 0.117E+02 0.247E+01 0.176E+01 -.283E+00 -.101E-03 -.426E-03 -.113E-03
-.166E+03 0.617E+02 0.317E+02 0.169E+03 -.641E+02 -.306E+02 -.330E+01 0.302E+01 -.126E+01 -.280E-04 0.453E-03 -.203E-03
0.913E+02 -.668E+02 -.120E+03 -.942E+02 0.662E+02 0.126E+03 0.307E+01 0.675E+00 -.581E+01 0.461E-04 0.614E-03 -.185E-03
-.957E+01 -.126E+03 0.482E+02 0.224E+02 0.131E+03 -.504E+02 -.127E+02 -.431E+01 0.197E+01 0.137E-03 -.339E-03 -.383E-04
0.995E+01 0.406E+02 -.291E+02 -.998E+01 -.431E+02 0.310E+02 0.486E-02 0.252E+01 -.194E+01 -.157E-04 -.759E-04 -.219E-04
0.447E+02 0.141E+02 0.267E+02 -.470E+02 -.141E+02 -.286E+02 0.242E+01 -.376E-01 0.197E+01 0.836E-05 -.484E-04 0.311E-04
-.314E+02 0.260E+02 0.353E+02 0.327E+02 -.274E+02 -.376E+02 -.136E+01 0.163E+01 0.238E+01 -.124E-05 -.503E-04 -.259E-04
-.433E+02 0.423E+01 -.295E+02 0.452E+02 -.387E+01 0.319E+02 -.194E+01 -.308E+00 -.244E+01 0.642E-05 0.118E-04 0.274E-04
0.476E+02 -.418E+01 -.152E+02 -.498E+02 0.425E+01 0.153E+02 0.288E+01 0.318E+00 -.241E+00 -.387E-04 0.119E-04 0.324E-04
-.747E+01 -.147E+02 -.469E+02 0.843E+01 0.154E+02 0.488E+02 -.124E+01 -.494E+00 -.265E+01 0.205E-04 0.752E-04 0.153E-04
0.115E+02 -.256E+02 0.250E+02 -.112E+02 0.252E+02 -.247E+02 0.276E+00 -.533E+00 0.697E+00 0.663E-04 0.181E-04 0.215E-04
-.141E+02 -.268E+02 0.377E+02 0.147E+02 0.278E+02 -.400E+02 -.781E+00 -.137E+01 0.257E+01 0.382E-04 0.207E-04 0.446E-05
-.344E+02 -.279E+02 -.229E+02 0.360E+02 0.290E+02 0.253E+02 -.162E+01 -.116E+01 -.246E+01 -.323E-04 0.158E-04 -.193E-04
0.159E+02 -.694E+02 0.114E+02 -.158E+02 0.695E+02 -.125E+02 0.190E+00 -.261E+01 0.639E+00 0.524E-04 -.208E-03 0.153E-03
-----------------------------------------------------------------------------------------------
0.292E+02 -.212E+02 -.171E+02 0.124E-13 -.284E-13 0.551E-13 -.292E+02 0.212E+02 0.171E+02 0.413E-03 0.240E-03 -.974E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69407 2.27653 4.82946 0.037425 -0.074773 0.005007
5.55410 4.64883 3.84828 -0.747705 0.628271 0.599999
3.32310 3.65460 6.67587 -0.209271 1.348751 -0.098176
3.30662 6.37209 5.70678 0.048905 -0.242038 0.298846
3.31434 2.31632 5.72614 0.058361 -0.046922 -0.123919
6.02654 3.12375 4.38981 -0.417992 0.540938 -0.085984
2.79819 5.23461 6.96264 0.206836 0.022830 -0.295300
5.10379 6.25589 4.14494 0.117476 0.826077 -0.163407
3.30581 1.13247 6.63056 -0.024939 0.042810 -0.081007
2.14858 2.33940 4.78763 0.081058 -0.018777 0.105292
6.67056 2.37598 3.26922 -0.073857 0.236872 0.055934
6.95314 3.27989 5.55406 -0.075756 0.051714 -0.099370
1.27172 5.10328 7.07498 0.686856 0.382796 -0.195220
3.43329 5.52732 8.32265 -0.270641 0.156122 -0.671516
3.54897 7.87296 3.93985 0.595757 -0.869330 1.010587
5.51068 6.90728 2.84175 -0.184754 -0.377355 0.236740
5.88257 6.78839 5.29872 -0.054822 -0.091771 -0.101054
3.25478 7.51559 5.30724 0.227063 -2.516214 -0.397452
-----------------------------------------------------------------------------------
total drift: 0.009994 0.010894 -0.025797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.9778070399 eV
energy without entropy= -86.9894665724 energy(sigma->0) = -86.98169355
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.238 2.928 0.004 4.170
3 1.237 2.954 0.005 4.196
4 1.262 2.820 0.004 4.086
5 0.672 0.953 0.304 1.929
6 0.671 0.934 0.287 1.892
7 0.668 0.870 0.232 1.769
8 0.682 0.811 0.173 1.665
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.145 0.001 0.000 0.146
14 0.146 0.001 0.000 0.147
15 0.120 0.000 0.000 0.121
16 0.146 0.001 0.000 0.147
17 0.149 0.001 0.000 0.150
18 0.098 0.002 0.000 0.101
--------------------------------------------------
tot 9.07 15.25 1.01 25.34
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 161.478
User time (sec): 160.686
System time (sec): 0.792
Elapsed time (sec): 161.632
Maximum memory used (kb): 882540.
Average memory used (kb): N/A
Minor page faults: 127125
Major page faults: 0
Voluntary context switches: 2333