iterations/neb0_image05_iter224_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:57:05
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 0.474 0.251 0.491- 6 1.64 5 1.65
2 0.570 0.503 0.508- 6 1.65 8 1.65
3 0.273 0.366 0.632- 5 1.63 7 1.64
4 0.172 0.603 0.530- 18 1.03 7 1.67
5 0.326 0.229 0.560- 9 1.48 10 1.49 3 1.63 1 1.65
6 0.606 0.346 0.470- 12 1.48 11 1.49 1 1.64 2 1.65
7 0.237 0.523 0.662- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.572 0.656 0.449- 17 1.50 15 1.51 16 1.51 2 1.65
9 0.338 0.122 0.661- 5 1.48
10 0.230 0.184 0.455- 5 1.49
11 0.647 0.338 0.327- 6 1.49
12 0.713 0.297 0.560- 6 1.48
13 0.136 0.524 0.772- 7 1.49
14 0.364 0.594 0.691- 7 1.48
15 0.496 0.739 0.549- 8 1.51
16 0.498 0.658 0.318- 8 1.51
17 0.712 0.707 0.428- 8 1.50
18 0.248 0.631 0.467- 4 1.03
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)
0.474365800 0.251003050 0.491067930
0.570025870 0.502695680 0.508270590
0.272730160 0.365829460 0.632325260
0.172292520 0.602902170 0.530230080
0.325946540 0.229347500 0.559800590
0.605728250 0.346471660 0.470084590
0.237042620 0.523239220 0.661888940
0.571784320 0.656270910 0.448665390
0.338200780 0.122108750 0.661490700
0.229532230 0.183921810 0.455382850
0.646697380 0.338026510 0.326968170
0.712518770 0.297460170 0.560285190
0.136469580 0.524077260 0.772263650
0.363555800 0.594159740 0.691028430
0.495791510 0.739016450 0.548809400
0.497628030 0.657549740 0.317637340
0.711805980 0.707019490 0.427842140
0.247969870 0.631418460 0.467016970
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)
0.47436580 0.25100305 0.49106793
0.57002587 0.50269568 0.50827059
0.27273016 0.36582946 0.63232526
0.17229252 0.60290217 0.53023008
0.32594654 0.22934750 0.55980059
0.60572825 0.34647166 0.47008459
0.23704262 0.52323922 0.66188894
0.57178432 0.65627091 0.44866539
0.33820078 0.12210875 0.66149070
0.22953223 0.18392181 0.45538285
0.64669738 0.33802651 0.32696817
0.71251877 0.29746017 0.56028519
0.13646958 0.52407726 0.77226365
0.36355580 0.59415974 0.69102843
0.49579151 0.73901645 0.54880940
0.49762803 0.65754974 0.31763734
0.71180598 0.70701949 0.42784214
0.24796987 0.63141846 0.46701697
position of ions in cartesian coordinates (Angst):
4.74365800 2.51003050 4.91067930
5.70025870 5.02695680 5.08270590
2.72730160 3.65829460 6.32325260
1.72292520 6.02902170 5.30230080
3.25946540 2.29347500 5.59800590
6.05728250 3.46471660 4.70084590
2.37042620 5.23239220 6.61888940
5.71784320 6.56270910 4.48665390
3.38200780 1.22108750 6.61490700
2.29532230 1.83921810 4.55382850
6.46697380 3.38026510 3.26968170
7.12518770 2.97460170 5.60285190
1.36469580 5.24077260 7.72263650
3.63555800 5.94159740 6.91028430
4.95791510 7.39016450 5.48809400
4.97628030 6.57549740 3.17637340
7.11805980 7.07019490 4.27842140
2.47969870 6.31418460 4.67016970
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4056 (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) : 0.3662537E+03 (-0.1428654E+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 = 908.55904307
-Hartree energ DENC = -2706.44684303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78445224
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00516526
eigenvalues EBANDS = -268.37294506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.25369047 eV
energy without entropy = 366.24852521 energy(sigma->0) = 366.25196871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3636057E+03 (-0.3502575E+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 = 908.55904307
-Hartree energ DENC = -2706.44684303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78445224
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00237696
eigenvalues EBANDS = -631.97583731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.64800991 eV
energy without entropy = 2.64563296 energy(sigma->0) = 2.64721759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9809034E+02 (-0.9774838E+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 = 908.55904307
-Hartree energ DENC = -2706.44684303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78445224
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01691669
eigenvalues EBANDS = -730.08071725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44233029 eV
energy without entropy = -95.45924698 energy(sigma->0) = -95.44796919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4418837E+01 (-0.4408759E+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 = 908.55904307
-Hartree energ DENC = -2706.44684303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78445224
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02255127
eigenvalues EBANDS = -734.50518932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.86116778 eV
energy without entropy = -99.88371905 energy(sigma->0) = -99.86868487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8815637E-01 (-0.8811506E-01)
number of electron 50.0000065 magnetization
augmentation part 2.6516481 magnetization
Broyden mixing:
rms(total) = 0.22030E+01 rms(broyden)= 0.22019E+01
rms(prec ) = 0.27107E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2706.44684303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78445224
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02218330
eigenvalues EBANDS = -734.59297772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.94932415 eV
energy without entropy = -99.97150745 energy(sigma->0) = -99.95671858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8460290E+01 (-0.3064504E+01)
number of electron 50.0000054 magnetization
augmentation part 2.0856811 magnetization
Broyden mixing:
rms(total) = 0.11610E+01 rms(broyden)= 0.11606E+01
rms(prec ) = 0.12939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
1.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2808.00693113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.46577512
PAW double counting = 3086.86884418 -3025.24493299
entropy T*S EENTRO = 0.03082968
eigenvalues EBANDS = -629.79681331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.48903418 eV
energy without entropy = -91.51986387 energy(sigma->0) = -91.49931075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8075062E+00 (-0.1714582E+00)
number of electron 50.0000053 magnetization
augmentation part 2.0053813 magnetization
Broyden mixing:
rms(total) = 0.48221E+00 rms(broyden)= 0.48215E+00
rms(prec ) = 0.58782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
1.1257 1.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2833.06338962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.47477109
PAW double counting = 4665.40405054 -4603.85989314
entropy T*S EENTRO = 0.02743705
eigenvalues EBANDS = -605.85869815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68152796 eV
energy without entropy = -90.70896501 energy(sigma->0) = -90.69067364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3762858E+00 (-0.5512543E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0274496 magnetization
Broyden mixing:
rms(total) = 0.16456E+00 rms(broyden)= 0.16454E+00
rms(prec ) = 0.22514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1994 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2848.26107447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71848211
PAW double counting = 5388.65064721 -5327.11071447
entropy T*S EENTRO = 0.02328028
eigenvalues EBANDS = -591.52005705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30524214 eV
energy without entropy = -90.32852241 energy(sigma->0) = -90.31300223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8329805E-01 (-0.1312174E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0306218 magnetization
Broyden mixing:
rms(total) = 0.43204E-01 rms(broyden)= 0.43179E-01
rms(prec ) = 0.86090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
2.3565 1.1115 1.1115 1.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2863.92218253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.71841819
PAW double counting = 5687.59482439 -5626.11206870
entropy T*S EENTRO = 0.02423163
eigenvalues EBANDS = -576.71936132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22194409 eV
energy without entropy = -90.24617571 energy(sigma->0) = -90.23002130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7488126E-02 (-0.4054754E-02)
number of electron 50.0000053 magnetization
augmentation part 2.0203107 magnetization
Broyden mixing:
rms(total) = 0.31585E-01 rms(broyden)= 0.31564E-01
rms(prec ) = 0.56826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
2.2637 2.2637 0.9418 1.1415 1.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2872.09801460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06125519
PAW double counting = 5722.55106498 -5661.08252493
entropy T*S EENTRO = 0.02693464
eigenvalues EBANDS = -568.86736550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21445596 eV
energy without entropy = -90.24139060 energy(sigma->0) = -90.22343417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2738672E-02 (-0.7889250E-03)
number of electron 50.0000053 magnetization
augmentation part 2.0241106 magnetization
Broyden mixing:
rms(total) = 0.13589E-01 rms(broyden)= 0.13576E-01
rms(prec ) = 0.33545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
2.5333 2.1600 1.0306 1.0306 1.1400 1.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2873.46913948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01945754
PAW double counting = 5669.45040056 -5607.94727804
entropy T*S EENTRO = 0.02660158
eigenvalues EBANDS = -567.49143104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21719463 eV
energy without entropy = -90.24379621 energy(sigma->0) = -90.22606183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1723117E-02 (-0.4494999E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0250579 magnetization
Broyden mixing:
rms(total) = 0.10971E-01 rms(broyden)= 0.10965E-01
rms(prec ) = 0.24553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
2.6425 2.6425 0.9499 1.1445 1.1445 1.0905 1.0905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2875.77223552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09828680
PAW double counting = 5675.39120456 -5613.88478368
entropy T*S EENTRO = 0.02633932
eigenvalues EBANDS = -565.27192350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21891775 eV
energy without entropy = -90.24525707 energy(sigma->0) = -90.22769752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.3210415E-02 (-0.1602043E-03)
number of electron 50.0000053 magnetization
augmentation part 2.0248791 magnetization
Broyden mixing:
rms(total) = 0.81641E-02 rms(broyden)= 0.81622E-02
rms(prec ) = 0.16070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
2.9609 2.5595 1.8417 0.9218 1.0963 1.0963 1.0683 1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2877.26240798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10463018
PAW double counting = 5656.99116501 -5595.47682943
entropy T*S EENTRO = 0.02632981
eigenvalues EBANDS = -563.79921002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22212816 eV
energy without entropy = -90.24845797 energy(sigma->0) = -90.23090477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3209812E-02 (-0.5921928E-04)
number of electron 50.0000053 magnetization
augmentation part 2.0243561 magnetization
Broyden mixing:
rms(total) = 0.49253E-02 rms(broyden)= 0.49247E-02
rms(prec ) = 0.96287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7379
4.2701 2.4751 2.4751 1.1833 1.1833 1.0533 0.9080 1.0464 1.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2878.38603140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12667493
PAW double counting = 5663.81185001 -5602.29603308
entropy T*S EENTRO = 0.02631201
eigenvalues EBANDS = -562.70230471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22533798 eV
energy without entropy = -90.25164999 energy(sigma->0) = -90.23410865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2798531E-02 (-0.6358729E-04)
number of electron 50.0000053 magnetization
augmentation part 2.0234276 magnetization
Broyden mixing:
rms(total) = 0.29224E-02 rms(broyden)= 0.29202E-02
rms(prec ) = 0.52216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7738
5.0018 2.6452 2.1953 1.5615 1.0576 1.0576 0.9738 0.9845 1.1303 1.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2879.29406104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14445091
PAW double counting = 5666.05709453 -5604.54345693
entropy T*S EENTRO = 0.02639271
eigenvalues EBANDS = -561.81275095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22813651 eV
energy without entropy = -90.25452922 energy(sigma->0) = -90.23693408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1603399E-02 (-0.2271945E-04)
number of electron 50.0000053 magnetization
augmentation part 2.0242001 magnetization
Broyden mixing:
rms(total) = 0.18545E-02 rms(broyden)= 0.18525E-02
rms(prec ) = 0.33160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8215
5.8047 2.8202 2.3805 1.5841 1.0468 1.0468 1.1598 1.1598 0.9459 1.0438
1.0438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2879.25674325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13008004
PAW double counting = 5661.89149185 -5600.37538744
entropy T*S EENTRO = 0.02627873
eigenvalues EBANDS = -561.83965409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22973991 eV
energy without entropy = -90.25601864 energy(sigma->0) = -90.23849948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.7395144E-03 (-0.6189279E-05)
number of electron 50.0000053 magnetization
augmentation part 2.0241364 magnetization
Broyden mixing:
rms(total) = 0.11249E-02 rms(broyden)= 0.11240E-02
rms(prec ) = 0.18918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
6.3532 2.9685 2.5054 1.6756 1.6756 1.0696 1.0696 1.1449 1.1449 0.9542
0.9175 0.7783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2879.29717900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12970755
PAW double counting = 5663.41240066 -5601.89702999
entropy T*S EENTRO = 0.02638215
eigenvalues EBANDS = -561.79895506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23047942 eV
energy without entropy = -90.25686157 energy(sigma->0) = -90.23927347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.4119764E-03 (-0.7925909E-05)
number of electron 50.0000053 magnetization
augmentation part 2.0238109 magnetization
Broyden mixing:
rms(total) = 0.14372E-02 rms(broyden)= 0.14363E-02
rms(prec ) = 0.19504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8740
6.9084 3.2231 2.4622 2.1252 1.5207 1.0384 1.0384 1.0839 1.0839 1.0296
1.0296 0.9431 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2879.35026872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13157108
PAW double counting = 5665.16541725 -5603.65039542
entropy T*S EENTRO = 0.02640981
eigenvalues EBANDS = -561.74781968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23089140 eV
energy without entropy = -90.25730121 energy(sigma->0) = -90.23969467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1594073E-03 (-0.2878259E-05)
number of electron 50.0000053 magnetization
augmentation part 2.0239521 magnetization
Broyden mixing:
rms(total) = 0.76345E-03 rms(broyden)= 0.76294E-03
rms(prec ) = 0.10668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8688
7.3303 3.4716 2.5802 2.1866 1.1260 1.1260 1.1077 1.1077 1.1225 1.1225
1.1322 0.9421 0.9421 0.8649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2879.31073531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12853701
PAW double counting = 5663.78733458 -5602.27187646
entropy T*S EENTRO = 0.02637303
eigenvalues EBANDS = -561.78487791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23105080 eV
energy without entropy = -90.25742383 energy(sigma->0) = -90.23984181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4632650E-04 (-0.1789794E-05)
number of electron 50.0000053 magnetization
augmentation part 2.0240157 magnetization
Broyden mixing:
rms(total) = 0.59105E-03 rms(broyden)= 0.59030E-03
rms(prec ) = 0.81745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
7.5546 3.7717 2.5650 2.5650 1.3742 1.3742 1.0090 1.0090 1.0712 1.0712
1.1685 1.1685 0.9511 0.8587 0.8587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2879.30888793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12844116
PAW double counting = 5663.62416523 -5602.10870333
entropy T*S EENTRO = 0.02635003
eigenvalues EBANDS = -561.78665654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23109713 eV
energy without entropy = -90.25744716 energy(sigma->0) = -90.23988047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.6569261E-04 (-0.1209501E-05)
number of electron 50.0000053 magnetization
augmentation part 2.0240270 magnetization
Broyden mixing:
rms(total) = 0.37856E-03 rms(broyden)= 0.37831E-03
rms(prec ) = 0.50191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8966
7.8004 4.1864 2.6041 2.4740 1.6600 1.4822 1.0411 1.0411 1.0371 1.0371
1.1617 1.1617 0.9653 0.9653 0.9564 0.7716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2879.29160691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12789171
PAW double counting = 5663.54498790 -5602.02953712
entropy T*S EENTRO = 0.02636851
eigenvalues EBANDS = -561.80346117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23116282 eV
energy without entropy = -90.25753134 energy(sigma->0) = -90.23995233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1495972E-04 (-0.5371928E-06)
number of electron 50.0000053 magnetization
augmentation part 2.0239548 magnetization
Broyden mixing:
rms(total) = 0.25193E-03 rms(broyden)= 0.25167E-03
rms(prec ) = 0.33190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8852
7.8178 4.5153 2.7336 2.3203 1.8395 1.5655 1.0345 1.0345 1.0652 1.0652
1.1758 1.1758 1.0563 1.0563 0.8983 0.8983 0.7961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2879.30429925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12888179
PAW double counting = 5664.07769138 -5602.56244496
entropy T*S EENTRO = 0.02638327
eigenvalues EBANDS = -561.79158428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23117778 eV
energy without entropy = -90.25756106 energy(sigma->0) = -90.23997221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.4743362E-05 (-0.1415390E-06)
number of electron 50.0000053 magnetization
augmentation part 2.0239548 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.55904307
-Hartree energ DENC = -2879.30455711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12882698
PAW double counting = 5663.92615169 -5602.41090390
entropy T*S EENTRO = 0.02638042
eigenvalues EBANDS = -561.79127487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23118253 eV
energy without entropy = -90.25756295 energy(sigma->0) = -90.23997600
--------------------------------------------------------------------------------------------------------
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 -79.7990 2 -79.8082 3 -79.6126 4 -79.3963 5 -93.1723
6 -93.2271 7 -92.8034 8 -92.9372 9 -39.6809 10 -39.7184
11 -39.7850 12 -39.7945 13 -39.5048 14 -39.2823 15 -39.8028
16 -39.8314 17 -39.8866 18 -43.2295
E-fermi : -5.8015 XC(G=0): -2.6413 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2046 2.00000
2 -23.8410 2.00000
3 -23.5913 2.00000
4 -23.2805 2.00000
5 -14.1157 2.00000
6 -13.3985 2.00000
7 -12.3841 2.00000
8 -11.3213 2.00000
9 -10.5700 2.00000
10 -9.7073 2.00000
11 -9.6549 2.00000
12 -9.3014 2.00000
13 -8.9270 2.00000
14 -8.7794 2.00000
15 -8.4344 2.00000
16 -8.0888 2.00000
17 -7.8502 2.00000
18 -7.8066 2.00000
19 -7.2316 2.00000
20 -6.8819 2.00000
21 -6.6996 2.00000
22 -6.5715 2.00000
23 -6.2795 2.00373
24 -6.0151 2.06161
25 -5.9462 1.93560
26 -0.1915 0.00000
27 0.0680 0.00000
28 0.3216 0.00000
29 0.5373 0.00000
30 0.6986 0.00000
31 1.2947 0.00000
32 1.3880 0.00000
33 1.5571 0.00000
34 1.6388 0.00000
35 1.8779 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2051 2.00000
2 -23.8415 2.00000
3 -23.5917 2.00000
4 -23.2810 2.00000
5 -14.1159 2.00000
6 -13.3989 2.00000
7 -12.3848 2.00000
8 -11.3208 2.00000
9 -10.5713 2.00000
10 -9.7063 2.00000
11 -9.6538 2.00000
12 -9.3016 2.00000
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14 -8.7804 2.00000
15 -8.4359 2.00000
16 -8.0929 2.00000
17 -7.8466 2.00000
18 -7.8038 2.00000
19 -7.2344 2.00000
20 -6.8842 2.00000
21 -6.7009 2.00000
22 -6.5730 2.00000
23 -6.2800 2.00369
24 -6.0153 2.06176
25 -5.9482 1.94221
26 -0.0747 0.00000
27 0.1733 0.00000
28 0.3056 0.00000
29 0.5438 0.00000
30 0.8014 0.00000
31 0.9387 0.00000
32 1.2083 0.00000
33 1.4770 0.00000
34 1.6224 0.00000
35 1.7083 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2051 2.00000
2 -23.8415 2.00000
3 -23.5919 2.00000
4 -23.2810 2.00000
5 -14.1155 2.00000
6 -13.3991 2.00000
7 -12.3855 2.00000
8 -11.3215 2.00000
9 -10.5665 2.00000
10 -9.7156 2.00000
11 -9.6526 2.00000
12 -9.3011 2.00000
13 -8.9245 2.00000
14 -8.7809 2.00000
15 -8.4368 2.00000
16 -8.0954 2.00000
17 -7.8524 2.00000
18 -7.8016 2.00000
19 -7.2319 2.00000
20 -6.8783 2.00000
21 -6.7047 2.00000
22 -6.5709 2.00000
23 -6.2820 2.00354
24 -6.0132 2.06038
25 -5.9444 1.92952
26 -0.1671 0.00000
27 0.0981 0.00000
28 0.5048 0.00000
29 0.5760 0.00000
30 0.6082 0.00000
31 1.0586 0.00000
32 1.3143 0.00000
33 1.4234 0.00000
34 1.5391 0.00000
35 1.7619 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2051 2.00000
2 -23.8415 2.00000
3 -23.5917 2.00000
4 -23.2810 2.00000
5 -14.1160 2.00000
6 -13.3987 2.00000
7 -12.3846 2.00000
8 -11.3219 2.00000
9 -10.5703 2.00000
10 -9.7076 2.00000
11 -9.6554 2.00000
12 -9.3019 2.00000
13 -8.9275 2.00000
14 -8.7799 2.00000
15 -8.4350 2.00000
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20 -6.8828 2.00000
21 -6.7001 2.00000
22 -6.5721 2.00000
23 -6.2805 2.00365
24 -6.0156 2.06199
25 -5.9472 1.93887
26 -0.2001 0.00000
27 0.0650 0.00000
28 0.4803 0.00000
29 0.6425 0.00000
30 0.7352 0.00000
31 0.9131 0.00000
32 1.3461 0.00000
33 1.5072 0.00000
34 1.6496 0.00000
35 1.7294 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2050 2.00000
2 -23.8414 2.00000
3 -23.5918 2.00000
4 -23.2810 2.00000
5 -14.1155 2.00000
6 -13.3992 2.00000
7 -12.3857 2.00000
8 -11.3204 2.00000
9 -10.5674 2.00000
10 -9.7142 2.00000
11 -9.6510 2.00000
12 -9.3007 2.00000
13 -8.9276 2.00000
14 -8.7813 2.00000
15 -8.4375 2.00000
16 -8.0992 2.00000
17 -7.8484 2.00000
18 -7.7982 2.00000
19 -7.2340 2.00000
20 -6.8794 2.00000
21 -6.7050 2.00000
22 -6.5719 2.00000
23 -6.2819 2.00355
24 -6.0123 2.05972
25 -5.9458 1.93429
26 -0.0375 0.00000
27 0.1505 0.00000
28 0.4351 0.00000
29 0.6451 0.00000
30 0.7457 0.00000
31 1.0009 0.00000
32 1.2086 0.00000
33 1.2657 0.00000
34 1.4106 0.00000
35 1.4921 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2050 2.00000
2 -23.8414 2.00000
3 -23.5918 2.00000
4 -23.2810 2.00000
5 -14.1155 2.00000
6 -13.3991 2.00000
7 -12.3855 2.00000
8 -11.3215 2.00000
9 -10.5663 2.00000
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13 -8.9245 2.00000
14 -8.7807 2.00000
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17 -7.8524 2.00000
18 -7.8016 2.00000
19 -7.2318 2.00000
20 -6.8784 2.00000
21 -6.7044 2.00000
22 -6.5707 2.00000
23 -6.2823 2.00352
24 -6.0130 2.06023
25 -5.9444 1.92975
26 -0.1802 0.00000
27 0.1006 0.00000
28 0.5146 0.00000
29 0.7388 0.00000
30 0.8256 0.00000
31 1.0015 0.00000
32 1.1059 0.00000
33 1.3124 0.00000
34 1.4116 0.00000
35 1.6025 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2050 2.00000
2 -23.8414 2.00000
3 -23.5918 2.00000
4 -23.2810 2.00000
5 -14.1159 2.00000
6 -13.3989 2.00000
7 -12.3847 2.00000
8 -11.3208 2.00000
9 -10.5713 2.00000
10 -9.7063 2.00000
11 -9.6539 2.00000
12 -9.3016 2.00000
13 -8.9306 2.00000
14 -8.7803 2.00000
15 -8.4358 2.00000
16 -8.0930 2.00000
17 -7.8467 2.00000
18 -7.8036 2.00000
19 -7.2342 2.00000
20 -6.8845 2.00000
21 -6.7007 2.00000
22 -6.5729 2.00000
23 -6.2803 2.00367
24 -6.0148 2.06146
25 -5.9482 1.94202
26 -0.0829 0.00000
27 0.1307 0.00000
28 0.4434 0.00000
29 0.5943 0.00000
30 0.9142 0.00000
31 1.0064 0.00000
32 1.0794 0.00000
33 1.3077 0.00000
34 1.5181 0.00000
35 1.6498 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2047 2.00000
2 -23.8409 2.00000
3 -23.5914 2.00000
4 -23.2807 2.00000
5 -14.1153 2.00000
6 -13.3990 2.00000
7 -12.3855 2.00000
8 -11.3200 2.00000
9 -10.5670 2.00000
10 -9.7138 2.00000
11 -9.6508 2.00000
12 -9.3005 2.00000
13 -8.9274 2.00000
14 -8.7808 2.00000
15 -8.4373 2.00000
16 -8.0988 2.00000
17 -7.8478 2.00000
18 -7.7976 2.00000
19 -7.2333 2.00000
20 -6.8793 2.00000
21 -6.7042 2.00000
22 -6.5712 2.00000
23 -6.2814 2.00359
24 -6.0115 2.05914
25 -5.9452 1.93249
26 -0.0476 0.00000
27 0.1323 0.00000
28 0.4638 0.00000
29 0.7763 0.00000
30 0.9303 0.00000
31 1.0323 0.00000
32 1.1129 0.00000
33 1.2577 0.00000
34 1.2617 0.00000
35 1.5248 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
13.698 -16.785 -0.036 -0.022 0.006 0.046 0.027 -0.008
-16.785 20.598 0.046 0.027 -0.008 -0.058 -0.035 0.010
-0.036 0.046 -10.278 0.011 -0.053 12.701 -0.014 0.071
-0.022 0.027 0.011 -10.259 0.043 -0.014 12.675 -0.058
0.006 -0.008 -0.053 0.043 -10.376 0.071 -0.058 12.831
0.046 -0.058 12.701 -0.014 0.071 -15.615 0.019 -0.095
0.027 -0.035 -0.014 12.675 -0.058 0.019 -15.580 0.078
-0.008 0.010 0.071 -0.058 12.831 -0.095 0.078 -15.790
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.127 0.076 -0.020 0.051 0.031 -0.008
0.573 0.139 0.117 0.070 -0.021 0.023 0.014 -0.004
0.127 0.117 2.281 -0.024 0.109 0.289 -0.015 0.073
0.076 0.070 -0.024 2.250 -0.088 -0.015 0.263 -0.060
-0.020 -0.021 0.109 -0.088 2.479 0.073 -0.061 0.423
0.051 0.023 0.289 -0.015 0.073 0.041 -0.005 0.021
0.031 0.014 -0.015 0.263 -0.061 -0.005 0.036 -0.017
-0.008 -0.004 0.073 -0.060 0.423 0.021 -0.017 0.080
------------------------ 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 644.28834 988.56514 -724.29645 -59.22182 -71.63025 -402.34607
Hartree 1309.83896 1421.22219 148.24197 -44.73317 -40.00486 -269.48832
E(xc) -203.79281 -203.25529 -204.11941 -0.01686 -0.07707 -0.39125
Local -2533.08460 -2967.92975 -13.94538 104.42396 106.25398 654.78741
n-local 17.34484 16.80219 17.18179 0.82043 -1.21893 -0.73397
augment 7.10117 6.74913 7.55773 -0.16750 0.45218 0.94386
Kinetic 746.07410 727.01262 757.74202 -1.61602 6.21776 18.78621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6969509 -3.3007230 -4.1046662 -0.5109748 -0.0071869 1.5578701
in kB -7.5253483 -5.2883435 -6.5764031 -0.8186722 -0.0115146 2.4959841
external PRESSURE = -6.4633650 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
-----------------------------------------------------------------------------------------------
-.495E+02 0.170E+03 0.766E+02 0.521E+02 -.185E+03 -.854E+02 -.280E+01 0.148E+02 0.880E+01 -.185E-03 0.643E-04 0.369E-03
-.860E+02 -.706E+02 -.410E+02 0.788E+02 0.708E+02 0.605E+02 0.747E+01 -.397E+00 -.195E+02 0.206E-03 -.497E-03 0.176E-03
0.934E+02 0.662E+02 -.117E+03 -.972E+02 -.695E+02 0.126E+03 0.378E+01 0.291E+01 -.929E+01 0.214E-03 -.130E-02 0.358E-03
0.160E+03 -.121E+03 0.747E+02 -.198E+03 0.127E+03 -.774E+02 0.395E+02 -.506E+01 0.156E+01 -.252E-03 0.686E-04 -.123E-03
0.808E+02 0.155E+03 -.211E+01 -.828E+02 -.159E+03 0.267E+01 0.212E+01 0.352E+01 -.503E+00 -.473E-03 -.182E-03 0.619E-03
-.153E+03 0.637E+02 0.572E+02 0.157E+03 -.649E+02 -.584E+02 -.339E+01 0.119E+01 0.114E+01 0.341E-03 0.770E-03 0.111E-03
0.390E+02 -.724E+02 -.142E+03 -.373E+02 0.758E+02 0.144E+03 -.166E+01 -.321E+01 -.198E+01 -.626E-04 -.624E-03 0.988E-04
-.428E+02 -.145E+03 0.604E+02 0.421E+02 0.148E+03 -.615E+02 0.542E+00 -.218E+01 0.103E+01 -.180E-05 -.620E-03 0.145E-03
0.373E+01 0.408E+02 -.323E+02 -.342E+01 -.432E+02 0.346E+02 -.250E+00 0.233E+01 -.218E+01 -.170E-04 -.974E-05 0.795E-04
0.339E+02 0.269E+02 0.311E+02 -.359E+02 -.277E+02 -.333E+02 0.205E+01 0.988E+00 0.218E+01 0.775E-04 -.214E-05 0.838E-04
-.244E+02 0.105E+02 0.479E+02 0.252E+02 -.107E+02 -.509E+02 -.866E+00 0.201E+00 0.302E+01 -.173E-05 0.972E-05 -.285E-05
-.416E+02 0.207E+02 -.221E+02 0.440E+02 -.218E+02 0.241E+02 -.232E+01 0.108E+01 -.196E+01 -.300E-04 0.864E-04 0.228E-04
0.308E+02 -.705E+01 -.434E+02 -.329E+02 0.714E+01 0.455E+02 0.212E+01 -.412E-02 -.235E+01 -.954E-04 -.603E-04 0.119E-03
-.225E+02 -.302E+02 -.336E+02 0.253E+02 0.317E+02 0.345E+02 -.275E+01 -.155E+01 -.587E+00 0.140E-03 0.546E-04 0.760E-04
0.427E+01 -.363E+02 -.185E+02 -.560E+01 0.380E+02 0.203E+02 0.154E+01 -.165E+01 -.207E+01 -.140E-04 0.684E-04 0.264E-04
0.946E+01 -.164E+02 0.429E+02 -.108E+02 0.165E+02 -.454E+02 0.146E+01 -.236E-01 0.263E+01 0.213E-05 -.127E-04 -.342E-04
-.343E+02 -.240E+02 0.110E+02 0.369E+02 0.249E+02 -.114E+02 -.286E+01 -.104E+01 0.428E+00 -.386E-04 -.618E-04 -.252E-04
-.400E+02 -.405E+02 0.648E+02 0.431E+02 0.420E+02 -.679E+02 -.481E+01 -.199E+01 0.431E+01 0.653E-04 0.284E-04 -.680E-04
-----------------------------------------------------------------------------------------------
-.388E+02 -.992E+01 0.153E+02 -.924E-13 0.355E-13 0.128E-12 0.388E+02 0.991E+01 -.153E+02 -.123E-03 -.222E-02 0.203E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74366 2.51003 4.91068 -0.260213 0.006550 -0.002345
5.70026 5.02696 5.08271 0.188441 -0.294256 -0.025748
2.72730 3.65829 6.32325 -0.040611 -0.372232 -0.160127
1.72293 6.02902 5.30230 1.539580 0.289216 -1.184943
3.25947 2.29348 5.59801 0.028463 0.114600 0.060500
6.05728 3.46472 4.70085 -0.045652 0.045022 -0.047921
2.37043 5.23239 6.61889 -0.009461 0.265083 -0.043728
5.71784 6.56271 4.48665 -0.156277 0.233826 -0.006784
3.38201 1.22109 6.61491 0.062000 -0.015340 0.140043
2.29532 1.83922 4.55383 0.070593 0.155067 -0.071172
6.46697 3.38027 3.26968 -0.009627 0.003504 -0.000231
7.12519 2.97460 5.60285 0.093543 0.015785 0.075752
1.36470 5.24077 7.72264 0.057551 0.083679 -0.216027
3.63556 5.94160 6.91028 0.086437 -0.057267 0.322084
4.95792 7.39016 5.48809 0.223931 0.000972 -0.232376
4.97628 6.57550 3.17637 0.094920 0.062740 0.094876
7.11806 7.07019 4.27842 -0.217931 -0.065667 0.064893
2.47970 6.31418 4.67017 -1.705686 -0.471282 1.233254
-----------------------------------------------------------------------------------
total drift: -0.003714 -0.013987 -0.000201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2311825259 eV
energy without entropy= -90.2575629468 energy(sigma->0) = -90.23997600
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.214
2 1.236 2.969 0.005 4.210
3 1.231 2.986 0.004 4.221
4 1.252 2.899 0.010 4.161
5 0.669 0.952 0.308 1.929
6 0.672 0.959 0.307 1.938
7 0.675 0.959 0.296 1.931
8 0.687 0.972 0.200 1.859
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.149 0.001 0.000 0.149
16 0.150 0.001 0.000 0.150
17 0.148 0.001 0.000 0.149
18 0.140 0.004 0.000 0.145
--------------------------------------------------
tot 9.16 15.68 1.14 25.97
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.100
User time (sec): 159.184
System time (sec): 0.916
Elapsed time (sec): 160.299
Maximum memory used (kb): 887056.
Average memory used (kb): N/A
Minor page faults: 166457
Major page faults: 0
Voluntary context switches: 4612