./iterations/neb0_image02_iter131_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 02:35:30
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 0.468 0.242 0.483- 6 1.64 5 1.64
2 0.536 0.478 0.374- 6 1.64 8 1.65
3 0.327 0.371 0.673- 5 1.64 7 1.64
4 0.274 0.628 0.600- 18 0.97 7 1.65
5 0.329 0.242 0.571- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.592 0.336 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.260 0.514 0.719- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.538 0.643 0.373- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.118 0.653- 5 1.48
10 0.212 0.247 0.480- 5 1.49
11 0.659 0.262 0.320- 6 1.49
12 0.684 0.362 0.546- 6 1.49
13 0.114 0.495 0.739- 7 1.49
14 0.332 0.556 0.843- 7 1.49
15 0.401 0.694 0.343- 8 1.49
16 0.633 0.691 0.269- 8 1.49
17 0.582 0.695 0.507- 8 1.50
18 0.340 0.699 0.608- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467554320 0.241814430 0.482597940
0.536086500 0.478487740 0.373765120
0.326720220 0.370696280 0.672842600
0.274243510 0.628379040 0.600076330
0.329398970 0.241762450 0.571361440
0.592077730 0.335572940 0.431044430
0.260331070 0.513820050 0.718606320
0.537919800 0.643144130 0.372952610
0.328722270 0.118057870 0.653437800
0.212026260 0.246950260 0.480030170
0.658881660 0.261843160 0.320408640
0.683888610 0.361894710 0.545684780
0.114397160 0.494836770 0.739266810
0.331591790 0.556360550 0.842506730
0.401019330 0.693552980 0.343031240
0.633269740 0.690887670 0.268777310
0.581761060 0.695412280 0.506505800
0.340196110 0.699044660 0.608161960
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)
0.46755432 0.24181443 0.48259794
0.53608650 0.47848774 0.37376512
0.32672022 0.37069628 0.67284260
0.27424351 0.62837904 0.60007633
0.32939897 0.24176245 0.57136144
0.59207773 0.33557294 0.43104443
0.26033107 0.51382005 0.71860632
0.53791980 0.64314413 0.37295261
0.32872227 0.11805787 0.65343780
0.21202626 0.24695026 0.48003017
0.65888166 0.26184316 0.32040864
0.68388861 0.36189471 0.54568478
0.11439716 0.49483677 0.73926681
0.33159179 0.55636055 0.84250673
0.40101933 0.69355298 0.34303124
0.63326974 0.69088767 0.26877731
0.58176106 0.69541228 0.50650580
0.34019611 0.69904466 0.60816196
position of ions in cartesian coordinates (Angst):
4.67554320 2.41814430 4.82597940
5.36086500 4.78487740 3.73765120
3.26720220 3.70696280 6.72842600
2.74243510 6.28379040 6.00076330
3.29398970 2.41762450 5.71361440
5.92077730 3.35572940 4.31044430
2.60331070 5.13820050 7.18606320
5.37919800 6.43144130 3.72952610
3.28722270 1.18057870 6.53437800
2.12026260 2.46950260 4.80030170
6.58881660 2.61843160 3.20408640
6.83888610 3.61894710 5.45684780
1.14397160 4.94836770 7.39266810
3.31591790 5.56360550 8.42506730
4.01019330 6.93552980 3.43031240
6.33269740 6.90887670 2.68777310
5.81761060 6.95412280 5.06505800
3.40196110 6.99044660 6.08161960
--------------------------------------------------------------------------------------------------------
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 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 : 632
total energy-change (2. order) : 0.3644927E+03 (-0.1432854E+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 = 888.80305145
-Hartree energ DENC = -2683.19087104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87430476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00036152
eigenvalues EBANDS = -273.71896381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.49270087 eV
energy without entropy = 364.49233936 energy(sigma->0) = 364.49258037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3606123E+03 (-0.3462088E+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 = 888.80305145
-Hartree energ DENC = -2683.19087104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87430476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00279049
eigenvalues EBANDS = -634.33368701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.88040665 eV
energy without entropy = 3.87761616 energy(sigma->0) = 3.87947649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9947549E+02 (-0.9914261E+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 = 888.80305145
-Hartree energ DENC = -2683.19087104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87430476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01977409
eigenvalues EBANDS = -733.82616196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59508470 eV
energy without entropy = -95.61485879 energy(sigma->0) = -95.60167606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4613959E+01 (-0.4602571E+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 = 888.80305145
-Hartree energ DENC = -2683.19087104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87430476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02648824
eigenvalues EBANDS = -738.44683541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20904401 eV
energy without entropy = -100.23553224 energy(sigma->0) = -100.21787342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8865397E-01 (-0.8861357E-01)
number of electron 49.9999995 magnetization
augmentation part 2.6731907 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22219E+01
rms(prec ) = 0.27336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2683.19087104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87430476
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02604526
eigenvalues EBANDS = -738.53504640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29769797 eV
energy without entropy = -100.32374324 energy(sigma->0) = -100.30637973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8622656E+01 (-0.3094357E+01)
number of electron 49.9999999 magnetization
augmentation part 2.1116589 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2786.29593311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62873278
PAW double counting = 3105.98338912 -3044.39915797
entropy T*S EENTRO = 0.02208011
eigenvalues EBANDS = -632.05235594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67504238 eV
energy without entropy = -91.69712249 energy(sigma->0) = -91.68240241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8161457E+00 (-0.1848095E+00)
number of electron 50.0000001 magnetization
augmentation part 2.0233508 magnetization
Broyden mixing:
rms(total) = 0.48347E+00 rms(broyden)= 0.48340E+00
rms(prec ) = 0.59045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
1.1442 1.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2812.64308367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72063827
PAW double counting = 4736.19375481 -4674.72432321
entropy T*S EENTRO = 0.02067791
eigenvalues EBANDS = -606.86476347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85889672 eV
energy without entropy = -90.87957462 energy(sigma->0) = -90.86578935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3831759E+00 (-0.5562610E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0468565 magnetization
Broyden mixing:
rms(total) = 0.16929E+00 rms(broyden)= 0.16928E+00
rms(prec ) = 0.23107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2063 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2827.57797623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94725729
PAW double counting = 5441.84922501 -5380.38116761
entropy T*S EENTRO = 0.01976472
eigenvalues EBANDS = -592.77102666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47572083 eV
energy without entropy = -90.49548556 energy(sigma->0) = -90.48230908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8877653E-01 (-0.1399300E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0502339 magnetization
Broyden mixing:
rms(total) = 0.43351E-01 rms(broyden)= 0.43328E-01
rms(prec ) = 0.86663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
2.3651 1.1080 1.1080 1.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2843.82701484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98897378
PAW double counting = 5755.06988658 -5693.65870532
entropy T*S EENTRO = 0.01951682
eigenvalues EBANDS = -577.41780397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38694430 eV
energy without entropy = -90.40646113 energy(sigma->0) = -90.39344991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5933139E-02 (-0.4815129E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0391816 magnetization
Broyden mixing:
rms(total) = 0.32570E-01 rms(broyden)= 0.32557E-01
rms(prec ) = 0.55184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
2.2484 2.2484 0.8998 1.1094 1.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2852.68550040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35738603
PAW double counting = 5789.04733279 -5727.65019056
entropy T*S EENTRO = 0.01908169
eigenvalues EBANDS = -568.90732336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38101117 eV
energy without entropy = -90.40009286 energy(sigma->0) = -90.38737173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3426742E-02 (-0.6948685E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0409012 magnetization
Broyden mixing:
rms(total) = 0.15595E-01 rms(broyden)= 0.15594E-01
rms(prec ) = 0.34501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
2.6866 1.9585 1.0789 1.0789 1.2179 1.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2853.71822100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31428497
PAW double counting = 5739.80843210 -5678.38034871
entropy T*S EENTRO = 0.01908124
eigenvalues EBANDS = -567.86586916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38443791 eV
energy without entropy = -90.40351915 energy(sigma->0) = -90.39079832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3375420E-02 (-0.8012031E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0458699 magnetization
Broyden mixing:
rms(total) = 0.13465E-01 rms(broyden)= 0.13454E-01
rms(prec ) = 0.24148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
2.6500 2.6500 0.9661 1.1412 1.1412 1.0801 1.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2856.13185969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38004094
PAW double counting = 5735.22315027 -5673.77976331
entropy T*S EENTRO = 0.01907228
eigenvalues EBANDS = -565.53665647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38781333 eV
energy without entropy = -90.40688561 energy(sigma->0) = -90.39417075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2921572E-02 (-0.1751284E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0447028 magnetization
Broyden mixing:
rms(total) = 0.83353E-02 rms(broyden)= 0.83340E-02
rms(prec ) = 0.15388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
3.3599 2.5589 2.0777 0.9303 1.0850 1.0850 1.0662 1.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2857.06637290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36272365
PAW double counting = 5713.07500849 -5651.62805065
entropy T*S EENTRO = 0.01896499
eigenvalues EBANDS = -564.59121113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39073490 eV
energy without entropy = -90.40969989 energy(sigma->0) = -90.39705656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2930298E-02 (-0.1284896E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0433302 magnetization
Broyden mixing:
rms(total) = 0.59105E-02 rms(broyden)= 0.59078E-02
rms(prec ) = 0.94645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
4.3918 2.4158 2.4158 1.1363 1.1363 1.0570 0.9005 0.9854 0.9854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2858.54909405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40230800
PAW double counting = 5725.80852913 -5664.36256109
entropy T*S EENTRO = 0.01887747
eigenvalues EBANDS = -563.14992730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39366520 eV
energy without entropy = -90.41254267 energy(sigma->0) = -90.39995769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2316522E-02 (-0.4246582E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0422704 magnetization
Broyden mixing:
rms(total) = 0.44296E-02 rms(broyden)= 0.44282E-02
rms(prec ) = 0.66012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7748
5.1823 2.6658 2.3091 1.4941 1.0459 1.0459 1.0764 1.0764 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2859.12026680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41756556
PAW double counting = 5731.24855698 -5669.80581264
entropy T*S EENTRO = 0.01888516
eigenvalues EBANDS = -562.59311263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39598172 eV
energy without entropy = -90.41486688 energy(sigma->0) = -90.40227677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1424646E-02 (-0.6253082E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0441042 magnetization
Broyden mixing:
rms(total) = 0.30378E-02 rms(broyden)= 0.30340E-02
rms(prec ) = 0.43640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8811
5.9283 2.9902 2.6558 1.8118 1.0166 1.0166 1.1443 1.1443 1.1754 0.9336
0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2859.02866444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40123555
PAW double counting = 5725.34181458 -5663.89450744
entropy T*S EENTRO = 0.01888948
eigenvalues EBANDS = -562.67437676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39740637 eV
energy without entropy = -90.41629585 energy(sigma->0) = -90.40370286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8561531E-03 (-0.1331981E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0442309 magnetization
Broyden mixing:
rms(total) = 0.22732E-02 rms(broyden)= 0.22729E-02
rms(prec ) = 0.28901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
6.5507 3.1331 2.4713 2.1928 1.0248 1.0248 1.1180 1.1180 1.1173 0.9047
0.9788 0.9788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2859.10001636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40120558
PAW double counting = 5727.48961585 -5666.04239346
entropy T*S EENTRO = 0.01886790
eigenvalues EBANDS = -562.60374467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39826252 eV
energy without entropy = -90.41713042 energy(sigma->0) = -90.40455182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2047714E-03 (-0.6150965E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0439466 magnetization
Broyden mixing:
rms(total) = 0.96883E-03 rms(broyden)= 0.96788E-03
rms(prec ) = 0.13103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8998
6.7383 3.3245 2.3874 2.3874 1.5023 1.0412 1.0412 1.1719 1.1719 1.0700
1.0700 0.8958 0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2859.06384197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39884353
PAW double counting = 5727.55548496 -5666.10827729
entropy T*S EENTRO = 0.01886245
eigenvalues EBANDS = -562.63774162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39846729 eV
energy without entropy = -90.41732974 energy(sigma->0) = -90.40475477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.1646577E-03 (-0.2900422E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0435986 magnetization
Broyden mixing:
rms(total) = 0.39386E-03 rms(broyden)= 0.39290E-03
rms(prec ) = 0.58850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9360
7.3083 4.0271 2.6155 2.3468 1.7374 1.0256 1.0256 1.1113 1.1113 1.0554
1.0554 0.9579 0.8631 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2859.07969517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40032379
PAW double counting = 5729.04376156 -5667.59704804
entropy T*S EENTRO = 0.01884810
eigenvalues EBANDS = -562.62302483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39863195 eV
energy without entropy = -90.41748004 energy(sigma->0) = -90.40491465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4574726E-04 (-0.3870620E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0435616 magnetization
Broyden mixing:
rms(total) = 0.48763E-03 rms(broyden)= 0.48757E-03
rms(prec ) = 0.61379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9370
7.5019 4.1602 2.6253 2.1125 2.1125 1.1022 1.1022 1.1048 1.1048 1.1654
1.1654 0.9787 0.9263 0.9465 0.9465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2859.07574171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40018828
PAW double counting = 5729.19146584 -5667.74477455
entropy T*S EENTRO = 0.01885010
eigenvalues EBANDS = -562.62686830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39867770 eV
energy without entropy = -90.41752779 energy(sigma->0) = -90.40496106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.3313387E-04 (-0.5464738E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0435320 magnetization
Broyden mixing:
rms(total) = 0.51855E-03 rms(broyden)= 0.51845E-03
rms(prec ) = 0.65293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9606
7.7211 4.3702 2.6663 2.3546 2.3546 1.7340 1.0322 1.0322 1.1047 1.1047
1.0424 1.0424 1.0186 1.0186 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2859.07684027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40052846
PAW double counting = 5728.71537064 -5667.26888771
entropy T*S EENTRO = 0.01885810
eigenvalues EBANDS = -562.62594270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39871083 eV
energy without entropy = -90.41756893 energy(sigma->0) = -90.40499686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1794045E-04 (-0.4172222E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0436083 magnetization
Broyden mixing:
rms(total) = 0.29573E-03 rms(broyden)= 0.29563E-03
rms(prec ) = 0.37218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9501
7.7578 4.6657 2.8274 2.8274 2.2199 1.7824 1.0535 1.0535 1.0514 1.0514
1.1045 1.1045 1.0151 1.0151 0.8921 0.8648 0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2859.05943106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39959387
PAW double counting = 5727.90434760 -5666.45768130
entropy T*S EENTRO = 0.01885789
eigenvalues EBANDS = -562.64261841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39872877 eV
energy without entropy = -90.41758666 energy(sigma->0) = -90.40501473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2948093E-05 (-0.3767062E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0436083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.80305145
-Hartree energ DENC = -2859.05320729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39922465
PAW double counting = 5727.75127197 -5666.30449105
entropy T*S EENTRO = 0.01885476
eigenvalues EBANDS = -562.64858740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39873172 eV
energy without entropy = -90.41758647 energy(sigma->0) = -90.40501664
--------------------------------------------------------------------------------------------------------
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 -79.6609 2 -79.6629 3 -79.6537 4 -79.6454 5 -93.1076
6 -93.0887 7 -92.9888 8 -92.7747 9 -39.6809 10 -39.6571
11 -39.6308 12 -39.6071 13 -39.5536 14 -39.6392 15 -39.6922
16 -39.6925 17 -39.7838 18 -43.9950
E-fermi : -5.7689 XC(G=0): -2.6554 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2118 2.00000
2 -24.0001 2.00000
3 -23.6538 2.00000
4 -23.3300 2.00000
5 -14.0676 2.00000
6 -13.4105 2.00000
7 -12.6043 2.00000
8 -11.5689 2.00000
9 -10.5250 2.00000
10 -9.8044 2.00000
11 -9.4356 2.00000
12 -9.3303 2.00000
13 -8.9681 2.00000
14 -8.5897 2.00000
15 -8.4817 2.00000
16 -8.1851 2.00000
17 -7.8737 2.00000
18 -7.6133 2.00000
19 -7.0953 2.00000
20 -6.8839 2.00000
21 -6.7464 2.00000
22 -6.4861 2.00000
23 -6.3860 2.00012
24 -6.1349 2.02662
25 -5.9259 1.97206
26 -0.0098 0.00000
27 0.0704 0.00000
28 0.5659 0.00000
29 0.6276 0.00000
30 0.7124 0.00000
31 1.1584 0.00000
32 1.3813 0.00000
33 1.5215 0.00000
34 1.5841 0.00000
35 1.7570 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2124 2.00000
2 -24.0006 2.00000
3 -23.6541 2.00000
4 -23.3306 2.00000
5 -14.0678 2.00000
6 -13.4108 2.00000
7 -12.6047 2.00000
8 -11.5693 2.00000
9 -10.5245 2.00000
10 -9.8046 2.00000
11 -9.4378 2.00000
12 -9.3309 2.00000
13 -8.9679 2.00000
14 -8.5903 2.00000
15 -8.4814 2.00000
16 -8.1849 2.00000
17 -7.8747 2.00000
18 -7.6137 2.00000
19 -7.0980 2.00000
20 -6.8851 2.00000
21 -6.7474 2.00000
22 -6.4871 2.00000
23 -6.3879 2.00011
24 -6.1293 2.02870
25 -5.9313 1.98604
26 0.0785 0.00000
27 0.1159 0.00000
28 0.5374 0.00000
29 0.6749 0.00000
30 0.7575 0.00000
31 0.9207 0.00000
32 1.3002 0.00000
33 1.4377 0.00000
34 1.6555 0.00000
35 1.7377 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2124 2.00000
2 -24.0006 2.00000
3 -23.6542 2.00000
4 -23.3306 2.00000
5 -14.0672 2.00000
6 -13.4105 2.00000
7 -12.6064 2.00000
8 -11.5697 2.00000
9 -10.5219 2.00000
10 -9.8044 2.00000
11 -9.4357 2.00000
12 -9.3345 2.00000
13 -8.9677 2.00000
14 -8.5894 2.00000
15 -8.4850 2.00000
16 -8.1869 2.00000
17 -7.8760 2.00000
18 -7.6125 2.00000
19 -7.0954 2.00000
20 -6.8836 2.00000
21 -6.7443 2.00000
22 -6.4921 2.00000
23 -6.3844 2.00012
24 -6.1353 2.02649
25 -5.9209 1.95806
26 -0.0015 0.00000
27 0.0996 0.00000
28 0.5090 0.00000
29 0.6407 0.00000
30 0.9492 0.00000
31 1.0065 0.00000
32 1.0898 0.00000
33 1.5198 0.00000
34 1.5873 0.00000
35 1.6801 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2124 2.00000
2 -24.0006 2.00000
3 -23.6541 2.00000
4 -23.3305 2.00000
5 -14.0679 2.00000
6 -13.4106 2.00000
7 -12.6048 2.00000
8 -11.5696 2.00000
9 -10.5249 2.00000
10 -9.8051 2.00000
11 -9.4370 2.00000
12 -9.3306 2.00000
13 -8.9680 2.00000
14 -8.5896 2.00000
15 -8.4821 2.00000
16 -8.1857 2.00000
17 -7.8747 2.00000
18 -7.6142 2.00000
19 -7.0976 2.00000
20 -6.8819 2.00000
21 -6.7472 2.00000
22 -6.4872 2.00000
23 -6.3874 2.00011
24 -6.1355 2.02639
25 -5.9272 1.97551
26 0.0792 0.00000
27 0.1136 0.00000
28 0.5038 0.00000
29 0.6673 0.00000
30 0.7261 0.00000
31 1.0452 0.00000
32 1.2228 0.00000
33 1.4786 0.00000
34 1.6285 0.00000
35 1.6620 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2123 2.00000
2 -24.0006 2.00000
3 -23.6542 2.00000
4 -23.3305 2.00000
5 -14.0673 2.00000
6 -13.4105 2.00000
7 -12.6065 2.00000
8 -11.5694 2.00000
9 -10.5211 2.00000
10 -9.8041 2.00000
11 -9.4375 2.00000
12 -9.3345 2.00000
13 -8.9671 2.00000
14 -8.5894 2.00000
15 -8.4843 2.00000
16 -8.1863 2.00000
17 -7.8763 2.00000
18 -7.6121 2.00000
19 -7.0971 2.00000
20 -6.8843 2.00000
21 -6.7443 2.00000
22 -6.4925 2.00000
23 -6.3857 2.00012
24 -6.1288 2.02890
25 -5.9256 1.97130
26 0.0542 0.00000
27 0.1409 0.00000
28 0.5733 0.00000
29 0.6806 0.00000
30 0.8256 0.00000
31 1.0353 0.00000
32 1.1751 0.00000
33 1.3181 0.00000
34 1.5208 0.00000
35 1.6136 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2122 2.00000
2 -24.0006 2.00000
3 -23.6541 2.00000
4 -23.3307 2.00000
5 -14.0673 2.00000
6 -13.4103 2.00000
7 -12.6066 2.00000
8 -11.5698 2.00000
9 -10.5214 2.00000
10 -9.8048 2.00000
11 -9.4365 2.00000
12 -9.3343 2.00000
13 -8.9671 2.00000
14 -8.5888 2.00000
15 -8.4849 2.00000
16 -8.1869 2.00000
17 -7.8763 2.00000
18 -7.6125 2.00000
19 -7.0967 2.00000
20 -6.8812 2.00000
21 -6.7439 2.00000
22 -6.4928 2.00000
23 -6.3853 2.00012
24 -6.1353 2.02649
25 -5.9211 1.95855
26 0.0612 0.00000
27 0.1368 0.00000
28 0.5095 0.00000
29 0.6880 0.00000
30 0.8189 0.00000
31 1.0385 0.00000
32 1.1735 0.00000
33 1.3512 0.00000
34 1.5234 0.00000
35 1.6804 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2123 2.00000
2 -24.0005 2.00000
3 -23.6540 2.00000
4 -23.3307 2.00000
5 -14.0678 2.00000
6 -13.4107 2.00000
7 -12.6049 2.00000
8 -11.5694 2.00000
9 -10.5240 2.00000
10 -9.8049 2.00000
11 -9.4386 2.00000
12 -9.3306 2.00000
13 -8.9673 2.00000
14 -8.5895 2.00000
15 -8.4812 2.00000
16 -8.1851 2.00000
17 -7.8751 2.00000
18 -7.6141 2.00000
19 -7.0997 2.00000
20 -6.8826 2.00000
21 -6.7472 2.00000
22 -6.4878 2.00000
23 -6.3886 2.00011
24 -6.1292 2.02877
25 -5.9314 1.98630
26 0.0909 0.00000
27 0.1967 0.00000
28 0.5919 0.00000
29 0.6543 0.00000
30 0.8144 0.00000
31 0.9698 0.00000
32 1.2348 0.00000
33 1.3219 0.00000
34 1.4616 0.00000
35 1.6459 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2120 2.00000
2 -24.0002 2.00000
3 -23.6537 2.00000
4 -23.3302 2.00000
5 -14.0671 2.00000
6 -13.4102 2.00000
7 -12.6064 2.00000
8 -11.5692 2.00000
9 -10.5203 2.00000
10 -9.8043 2.00000
11 -9.4379 2.00000
12 -9.3340 2.00000
13 -8.9661 2.00000
14 -8.5883 2.00000
15 -8.4838 2.00000
16 -8.1860 2.00000
17 -7.8764 2.00000
18 -7.6117 2.00000
19 -7.0982 2.00000
20 -6.8814 2.00000
21 -6.7433 2.00000
22 -6.4930 2.00000
23 -6.3858 2.00012
24 -6.1282 2.02913
25 -5.9250 1.96973
26 0.1084 0.00000
27 0.1716 0.00000
28 0.5676 0.00000
29 0.6368 0.00000
30 0.9248 0.00000
31 1.1115 0.00000
32 1.1644 0.00000
33 1.3159 0.00000
34 1.4725 0.00000
35 1.6121 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
13.675 -16.755 -0.044 -0.018 0.007 0.056 0.022 -0.008
-16.755 20.559 0.057 0.023 -0.009 -0.071 -0.029 0.011
-0.044 0.057 -10.246 0.017 -0.040 12.656 -0.022 0.053
-0.018 0.023 0.017 -10.249 0.064 -0.022 12.660 -0.085
0.007 -0.009 -0.040 0.064 -10.334 0.053 -0.085 12.773
0.056 -0.071 12.656 -0.022 0.053 -15.552 0.030 -0.071
0.022 -0.029 -0.022 12.660 -0.085 0.030 -15.557 0.114
-0.008 0.011 0.053 -0.085 12.773 -0.071 0.114 -15.709
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.155 0.061 -0.022 0.063 0.025 -0.009
0.574 0.140 0.144 0.057 -0.022 0.028 0.011 -0.004
0.155 0.144 2.277 -0.032 0.079 0.285 -0.023 0.054
0.061 0.057 -0.032 2.295 -0.128 -0.022 0.291 -0.088
-0.022 -0.022 0.079 -0.128 2.449 0.054 -0.088 0.404
0.063 0.028 0.285 -0.022 0.054 0.040 -0.007 0.016
0.025 0.011 -0.023 0.291 -0.088 -0.007 0.043 -0.025
-0.009 -0.004 0.054 -0.088 0.404 0.016 -0.025 0.075
------------------------ 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 -28.86511 1022.85157 -105.18550 -38.74755 -84.89493 -591.28475
Hartree 728.64398 1425.57342 704.85902 -54.03511 -53.05425 -432.92883
E(xc) -204.27752 -203.40688 -204.43072 0.13783 -0.04804 -0.26703
Local -1283.00498 -2995.48555 -1195.13361 103.42676 135.95106 1014.65731
n-local 16.99224 16.55649 15.79899 0.24667 -0.42130 -0.28761
augment 7.42998 6.14127 8.23674 -0.72219 0.12214 0.30310
Kinetic 752.53291 717.25512 765.34410 -10.22379 2.23608 9.58560
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0154460 -2.9815037 -2.9779247 0.0826347 -0.1092367 -0.2222159
in kB -4.8312793 -4.7768976 -4.7711634 0.1323954 -0.1750165 -0.3560292
external PRESSURE = -4.7931134 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
-----------------------------------------------------------------------------------------------
-.406E+02 0.183E+03 0.558E+02 0.434E+02 -.201E+03 -.631E+02 -.278E+01 0.182E+02 0.727E+01 -.108E-03 -.113E-03 0.356E-03
-.359E+02 -.412E+02 0.132E+03 0.244E+02 0.367E+02 -.143E+03 0.115E+02 0.449E+01 0.114E+02 0.686E-03 0.336E-03 0.167E-03
0.179E+02 0.562E+02 -.146E+03 -.543E+01 -.588E+02 0.157E+03 -.124E+02 0.258E+01 -.113E+02 -.428E-03 -.303E-03 0.451E-04
0.105E+03 -.141E+03 0.457E+02 -.130E+03 0.135E+03 -.722E+02 0.255E+02 0.666E+01 0.265E+02 -.463E-03 0.414E-03 0.156E-03
0.110E+03 0.138E+03 -.475E+01 -.112E+03 -.140E+03 0.460E+01 0.276E+01 0.226E+01 0.184E+00 -.752E-03 -.634E-03 0.208E-03
-.164E+03 0.610E+02 0.290E+02 0.167E+03 -.617E+02 -.286E+02 -.355E+01 0.652E+00 -.347E+00 0.104E-02 -.640E-03 0.250E-03
0.848E+02 -.415E+02 -.145E+03 -.866E+02 0.431E+02 0.148E+03 0.169E+01 -.154E+01 -.276E+01 -.354E-03 0.802E-03 -.444E-04
-.362E+02 -.144E+03 0.473E+02 0.362E+02 0.148E+03 -.476E+02 -.268E-01 -.346E+01 0.289E+00 0.258E-04 0.128E-02 0.200E-04
0.908E+01 0.432E+02 -.257E+02 -.909E+01 -.459E+02 0.275E+02 0.147E-01 0.265E+01 -.177E+01 -.700E-04 -.597E-04 0.612E-05
0.445E+02 0.148E+02 0.272E+02 -.470E+02 -.147E+02 -.292E+02 0.249E+01 -.108E+00 0.195E+01 -.310E-04 -.593E-04 0.766E-04
-.321E+02 0.263E+02 0.351E+02 0.335E+02 -.278E+02 -.375E+02 -.142E+01 0.158E+01 0.238E+01 0.683E-04 -.629E-04 -.664E-05
-.436E+02 0.591E+00 -.294E+02 0.455E+02 -.589E-01 0.318E+02 -.192E+01 -.546E+00 -.242E+01 0.768E-04 -.264E-04 0.278E-04
0.486E+02 0.458E+00 -.197E+02 -.517E+02 -.878E+00 0.202E+02 0.314E+01 0.383E+00 -.439E+00 -.952E-05 0.232E-04 0.135E-04
-.110E+02 -.165E+02 -.463E+02 0.125E+02 0.174E+02 0.489E+02 -.150E+01 -.871E+00 -.262E+01 -.306E-04 0.508E-04 0.260E-04
0.267E+02 -.272E+02 0.230E+02 -.296E+02 0.282E+02 -.236E+02 0.291E+01 -.104E+01 0.625E+00 0.482E-04 0.721E-04 0.200E-04
-.269E+02 -.231E+02 0.301E+02 0.289E+02 0.241E+02 -.322E+02 -.199E+01 -.997E+00 0.218E+01 -.253E-04 0.656E-04 0.141E-04
-.235E+02 -.286E+02 -.245E+02 0.244E+02 0.296E+02 0.272E+02 -.930E+00 -.105E+01 -.267E+01 -.222E-04 0.676E-04 -.194E-04
-.507E+02 -.835E+02 -.109E+02 0.563E+02 0.895E+02 0.114E+02 -.555E+01 -.617E+01 -.483E+00 -.295E-03 -.210E-03 -.464E-05
-----------------------------------------------------------------------------------------------
-.179E+02 -.236E+02 -.279E+02 0.000E+00 0.426E-13 0.101E-12 0.179E+02 0.236E+02 0.279E+02 -.639E-03 0.101E-02 0.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67554 2.41814 4.82598 -0.044059 -0.023255 -0.016792
5.36087 4.78488 3.73765 0.006563 0.018182 -0.045301
3.26720 3.70696 6.72843 0.023643 -0.020547 0.003790
2.74244 6.28379 6.00076 -0.021193 0.057936 0.029174
3.29399 2.41762 5.71361 0.024253 0.065471 0.032516
5.92078 3.35573 4.31044 0.015145 -0.001019 0.012880
2.60331 5.13820 7.18606 -0.047170 0.066471 0.033109
5.37920 6.43144 3.72953 0.002034 -0.023002 -0.020250
3.28722 1.18058 6.53438 0.010586 -0.048929 0.014373
2.12026 2.46950 4.80030 -0.009405 -0.004001 -0.040708
6.58882 2.61843 3.20409 -0.009000 0.026366 0.042330
6.83889 3.61895 5.45685 0.017765 -0.014641 -0.026345
1.14397 4.94837 7.39267 0.004204 -0.038042 0.015973
3.31592 5.56361 8.42507 -0.024862 0.014202 -0.031065
4.01019 6.93553 3.43031 0.025498 -0.005393 -0.022799
6.33270 6.90888 2.68777 0.020189 0.018917 0.002239
5.81761 6.95412 5.06506 -0.023562 -0.008812 -0.015566
3.40196 6.99045 6.08162 0.029369 -0.079904 0.032441
-----------------------------------------------------------------------------------
total drift: 0.010479 0.020800 -0.001025
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3987317177 eV
energy without entropy= -90.4175864739 energy(sigma->0) = -90.40501664
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.216
2 1.232 2.978 0.005 4.215
3 1.235 2.978 0.005 4.217
4 1.244 2.948 0.010 4.202
5 0.671 0.958 0.308 1.937
6 0.671 0.957 0.309 1.937
7 0.673 0.961 0.301 1.935
8 0.686 0.977 0.204 1.868
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 160.739
User time (sec): 159.875
System time (sec): 0.864
Elapsed time (sec): 160.948
Maximum memory used (kb): 896516.
Average memory used (kb): N/A
Minor page faults: 161424
Major page faults: 0
Voluntary context switches: 3254