iterations/neb0_image03_iter194_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 05:32:37
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 0.459 0.263 0.493- 6 1.64 5 1.64
2 0.531 0.493 0.371- 6 1.64 8 1.66
3 0.307 0.350 0.699- 5 1.63 7 1.64
4 0.323 0.611 0.623- 18 0.98 7 1.66
5 0.324 0.237 0.582- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.583 0.350 0.431- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.261 0.504 0.733- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.560 0.656 0.363- 15 1.49 17 1.49 16 1.50 2 1.66
9 0.339 0.105 0.649- 5 1.48
10 0.206 0.240 0.492- 5 1.49
11 0.641 0.270 0.319- 6 1.49
12 0.684 0.375 0.539- 6 1.50
13 0.112 0.514 0.731- 7 1.49
14 0.318 0.537 0.865- 7 1.48
15 0.433 0.726 0.326- 8 1.49
16 0.661 0.682 0.257- 8 1.50
17 0.609 0.708 0.494- 8 1.49
18 0.259 0.653 0.562- 4 0.98
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)
0.458917250 0.262931770 0.492926210
0.530516760 0.493441780 0.371387880
0.307378910 0.350161350 0.699013110
0.322621920 0.610528210 0.622734240
0.324119820 0.236798250 0.582408830
0.582950110 0.350088670 0.431212060
0.260640370 0.504057280 0.733266460
0.559830660 0.656183070 0.363458810
0.339001790 0.105303270 0.648741860
0.206472660 0.239653100 0.491829830
0.640520220 0.269770190 0.319273560
0.683861360 0.375224140 0.539354520
0.112251480 0.514010730 0.731010500
0.318219550 0.536624680 0.865444540
0.433227830 0.725635640 0.326071960
0.661488520 0.681608620 0.256694020
0.609132630 0.707910090 0.494417450
0.258934370 0.652587200 0.561811930
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)
0.45891725 0.26293177 0.49292621
0.53051676 0.49344178 0.37138788
0.30737891 0.35016135 0.69901311
0.32262192 0.61052821 0.62273424
0.32411982 0.23679825 0.58240883
0.58295011 0.35008867 0.43121206
0.26064037 0.50405728 0.73326646
0.55983066 0.65618307 0.36345881
0.33900179 0.10530327 0.64874186
0.20647266 0.23965310 0.49182983
0.64052022 0.26977019 0.31927356
0.68386136 0.37522414 0.53935452
0.11225148 0.51401073 0.73101050
0.31821955 0.53662468 0.86544454
0.43322783 0.72563564 0.32607196
0.66148852 0.68160862 0.25669402
0.60913263 0.70791009 0.49441745
0.25893437 0.65258720 0.56181193
position of ions in cartesian coordinates (Angst):
4.58917250 2.62931770 4.92926210
5.30516760 4.93441780 3.71387880
3.07378910 3.50161350 6.99013110
3.22621920 6.10528210 6.22734240
3.24119820 2.36798250 5.82408830
5.82950110 3.50088670 4.31212060
2.60640370 5.04057280 7.33266460
5.59830660 6.56183070 3.63458810
3.39001790 1.05303270 6.48741860
2.06472660 2.39653100 4.91829830
6.40520220 2.69770190 3.19273560
6.83861360 3.75224140 5.39354520
1.12251480 5.14010730 7.31010500
3.18219550 5.36624680 8.65444540
4.33227830 7.25635640 3.26071960
6.61488520 6.81608620 2.56694020
6.09132630 7.07910090 4.94417450
2.58934370 6.52587200 5.61811930
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4064 (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) : 0.3640881E+03 (-0.1432326E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2668.61501059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80713522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00125838
eigenvalues EBANDS = -273.77875127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.08805947 eV
energy without entropy = 364.08931785 energy(sigma->0) = 364.08847893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3640473E+03 (-0.3539449E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2668.61501059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80713522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00262476
eigenvalues EBANDS = -637.82992048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.04077339 eV
energy without entropy = 0.03814863 energy(sigma->0) = 0.03989847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9613375E+02 (-0.9582553E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2668.61501059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80713522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02204606
eigenvalues EBANDS = -733.98308862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09297345 eV
energy without entropy = -96.11501951 energy(sigma->0) = -96.10032214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4182306E+01 (-0.4170917E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2668.61501059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80713522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02602608
eigenvalues EBANDS = -738.16937428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27527909 eV
energy without entropy = -100.30130517 energy(sigma->0) = -100.28395445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8236488E-01 (-0.8232699E-01)
number of electron 50.0000126 magnetization
augmentation part 2.6708756 magnetization
Broyden mixing:
rms(total) = 0.22239E+01 rms(broyden)= 0.22229E+01
rms(prec ) = 0.27358E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2668.61501059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80713522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02564147
eigenvalues EBANDS = -738.25135455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35764397 eV
energy without entropy = -100.38328544 energy(sigma->0) = -100.36619112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8630034E+01 (-0.3100710E+01)
number of electron 50.0000107 magnetization
augmentation part 2.1095807 magnetization
Broyden mixing:
rms(total) = 0.11702E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.13055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2772.15182504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55922432
PAW double counting = 3107.55416667 -3045.96873971
entropy T*S EENTRO = 0.02776772
eigenvalues EBANDS = -631.33448198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72761033 eV
energy without entropy = -91.75537804 energy(sigma->0) = -91.73686623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8432584E+00 (-0.1823029E+00)
number of electron 50.0000106 magnetization
augmentation part 2.0223863 magnetization
Broyden mixing:
rms(total) = 0.48396E+00 rms(broyden)= 0.48389E+00
rms(prec ) = 0.59295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
1.1370 1.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2798.99341468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66868434
PAW double counting = 4738.81238771 -4677.33920363
entropy T*S EENTRO = 0.02722943
eigenvalues EBANDS = -605.64631275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88435189 eV
energy without entropy = -90.91158132 energy(sigma->0) = -90.89342836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3974465E+00 (-0.5642907E-01)
number of electron 50.0000107 magnetization
augmentation part 2.0450340 magnetization
Broyden mixing:
rms(total) = 0.16883E+00 rms(broyden)= 0.16881E+00
rms(prec ) = 0.23389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.1847 1.1032 1.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2814.46705762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91884167
PAW double counting = 5455.95254781 -5394.48295382
entropy T*S EENTRO = 0.02472701
eigenvalues EBANDS = -591.01928814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48690540 eV
energy without entropy = -90.51163241 energy(sigma->0) = -90.49514774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9676671E-01 (-0.1304399E-01)
number of electron 50.0000107 magnetization
augmentation part 2.0484173 magnetization
Broyden mixing:
rms(total) = 0.44435E-01 rms(broyden)= 0.44413E-01
rms(prec ) = 0.91650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
2.3870 1.1093 1.1093 1.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2830.68112351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94510159
PAW double counting = 5754.70460940 -5693.28983488
entropy T*S EENTRO = 0.02225484
eigenvalues EBANDS = -575.67742383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39013870 eV
energy without entropy = -90.41239354 energy(sigma->0) = -90.39755698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8213701E-02 (-0.5466450E-02)
number of electron 50.0000106 magnetization
augmentation part 2.0379973 magnetization
Broyden mixing:
rms(total) = 0.35530E-01 rms(broyden)= 0.35513E-01
rms(prec ) = 0.61851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
2.1225 2.1225 0.9400 1.1404 1.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2839.27933181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31059129
PAW double counting = 5793.63138352 -5732.23085703
entropy T*S EENTRO = 0.01976507
eigenvalues EBANDS = -567.41975373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38192499 eV
energy without entropy = -90.40169006 energy(sigma->0) = -90.38851335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4163481E-02 (-0.1301933E-02)
number of electron 50.0000106 magnetization
augmentation part 2.0436156 magnetization
Broyden mixing:
rms(total) = 0.13368E-01 rms(broyden)= 0.13359E-01
rms(prec ) = 0.36394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
2.6076 2.1112 1.0624 1.0624 1.1377 1.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2840.07027108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23155663
PAW double counting = 5731.65443161 -5670.21501972
entropy T*S EENTRO = 0.01977396
eigenvalues EBANDS = -566.59283758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38608848 eV
energy without entropy = -90.40586243 energy(sigma->0) = -90.39267979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2188478E-02 (-0.5865010E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0436792 magnetization
Broyden mixing:
rms(total) = 0.13398E-01 rms(broyden)= 0.13394E-01
rms(prec ) = 0.25703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
2.6936 2.6936 0.9404 1.1713 1.1713 1.0600 1.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2843.52083701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35073465
PAW double counting = 5741.57144482 -5680.12724130
entropy T*S EENTRO = 0.01877017
eigenvalues EBANDS = -563.26742597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38827695 eV
energy without entropy = -90.40704712 energy(sigma->0) = -90.39453368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.3416353E-02 (-0.3116427E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0419336 magnetization
Broyden mixing:
rms(total) = 0.80632E-02 rms(broyden)= 0.80580E-02
rms(prec ) = 0.15698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6117
3.2220 2.3776 2.0276 0.9418 1.1235 1.1235 1.0388 1.0388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2844.89979779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35720172
PAW double counting = 5728.56937311 -5667.11954241
entropy T*S EENTRO = 0.01744467
eigenvalues EBANDS = -561.90265028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39169331 eV
energy without entropy = -90.40913797 energy(sigma->0) = -90.39750820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3858045E-02 (-0.1657063E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0410990 magnetization
Broyden mixing:
rms(total) = 0.71461E-02 rms(broyden)= 0.71433E-02
rms(prec ) = 0.10843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6949
4.2255 2.3850 2.3850 1.1769 1.1769 1.0413 0.9069 0.9783 0.9783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2846.17663749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39012501
PAW double counting = 5738.29385409 -5676.84095422
entropy T*S EENTRO = 0.01663222
eigenvalues EBANDS = -560.66484866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39555135 eV
energy without entropy = -90.41218357 energy(sigma->0) = -90.40109543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1731041E-02 (-0.2610465E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0412253 magnetization
Broyden mixing:
rms(total) = 0.43466E-02 rms(broyden)= 0.43463E-02
rms(prec ) = 0.70526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7895
5.1000 2.6889 2.3881 1.1215 1.1215 1.1963 1.1963 0.9304 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2846.51663800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39070336
PAW double counting = 5734.00819212 -5672.55581237
entropy T*S EENTRO = 0.01650437
eigenvalues EBANDS = -560.32650956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39728239 eV
energy without entropy = -90.41378676 energy(sigma->0) = -90.40278385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2001192E-02 (-0.7546353E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0421286 magnetization
Broyden mixing:
rms(total) = 0.31359E-02 rms(broyden)= 0.31320E-02
rms(prec ) = 0.46118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8060
5.8702 2.7921 2.4037 1.1003 1.1003 1.2016 1.2016 1.3497 1.0885 0.9409
0.8169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2846.51067306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37899869
PAW double counting = 5732.89065687 -5671.43748436
entropy T*S EENTRO = 0.01659659
eigenvalues EBANDS = -560.32365600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39928358 eV
energy without entropy = -90.41588018 energy(sigma->0) = -90.40481578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5837775E-03 (-0.6853493E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0421259 magnetization
Broyden mixing:
rms(total) = 0.26111E-02 rms(broyden)= 0.26109E-02
rms(prec ) = 0.36335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8065
6.0680 2.7812 2.4490 1.1949 1.1949 1.2914 1.2914 1.3157 1.3157 0.9542
0.9107 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2846.51695036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37737704
PAW double counting = 5733.11811482 -5671.66530782
entropy T*S EENTRO = 0.01646380
eigenvalues EBANDS = -560.31584253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39986736 eV
energy without entropy = -90.41633116 energy(sigma->0) = -90.40535529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.6446785E-03 (-0.3144434E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0417307 magnetization
Broyden mixing:
rms(total) = 0.18274E-02 rms(broyden)= 0.18244E-02
rms(prec ) = 0.24695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8535
6.6666 3.3070 2.4687 2.1350 1.1620 1.1620 1.1319 1.1319 1.0221 1.0221
0.9200 0.9829 0.9829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2846.52174203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37582931
PAW double counting = 5734.11286277 -5672.66029673
entropy T*S EENTRO = 0.01620635
eigenvalues EBANDS = -560.30964939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40051204 eV
energy without entropy = -90.41671839 energy(sigma->0) = -90.40591416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1485264E-03 (-0.4850518E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0417913 magnetization
Broyden mixing:
rms(total) = 0.86697E-03 rms(broyden)= 0.86680E-03
rms(prec ) = 0.12054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9078
7.2725 3.8298 2.5883 2.3508 1.1046 1.1046 1.3782 1.0209 1.0209 1.1299
1.1299 0.9855 0.9287 0.8645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2846.49028005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37379089
PAW double counting = 5733.95355922 -5672.50104197
entropy T*S EENTRO = 0.01628264
eigenvalues EBANDS = -560.33924898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40066057 eV
energy without entropy = -90.41694320 energy(sigma->0) = -90.40608811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.1118159E-03 (-0.2599265E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0418185 magnetization
Broyden mixing:
rms(total) = 0.31736E-03 rms(broyden)= 0.31668E-03
rms(prec ) = 0.52512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9018
7.4640 4.2109 2.6176 2.3417 1.6100 1.1117 1.1117 0.9962 0.9962 1.1668
1.1668 1.0386 0.8927 0.8927 0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2846.48877837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37373742
PAW double counting = 5734.29252241 -5672.83990099
entropy T*S EENTRO = 0.01628216
eigenvalues EBANDS = -560.34091269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40077238 eV
energy without entropy = -90.41705454 energy(sigma->0) = -90.40619977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.5079787E-04 (-0.6782333E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0418200 magnetization
Broyden mixing:
rms(total) = 0.22853E-03 rms(broyden)= 0.22828E-03
rms(prec ) = 0.36708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9655
7.8212 4.6136 2.6621 2.4978 2.1258 1.1072 1.1072 1.3783 1.0389 1.0389
1.1427 1.1427 0.9863 0.9863 0.8993 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2846.48642006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37390464
PAW double counting = 5734.17514548 -5672.72254706
entropy T*S EENTRO = 0.01627703
eigenvalues EBANDS = -560.34346089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40082318 eV
energy without entropy = -90.41710021 energy(sigma->0) = -90.40624886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3619304E-04 (-0.5993579E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0418429 magnetization
Broyden mixing:
rms(total) = 0.18715E-03 rms(broyden)= 0.18705E-03
rms(prec ) = 0.27088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9560
7.9654 4.8861 2.8849 2.4118 2.3121 1.1199 1.1199 1.3985 1.0378 1.0378
1.1621 1.1621 1.0120 1.0120 0.8854 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2846.47735426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37369420
PAW double counting = 5733.88797585 -5672.43530345
entropy T*S EENTRO = 0.01624586
eigenvalues EBANDS = -560.35239527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40085937 eV
energy without entropy = -90.41710523 energy(sigma->0) = -90.40627466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6184767E-05 (-0.2276308E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0418429 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.95112649
-Hartree energ DENC = -2846.47714024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37376926
PAW double counting = 5733.91522975 -5672.46256347
entropy T*S EENTRO = 0.01622899
eigenvalues EBANDS = -560.35266754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40086556 eV
energy without entropy = -90.41709454 energy(sigma->0) = -90.40627522
--------------------------------------------------------------------------------------------------------
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 -79.6043 2 -79.5460 3 -79.6339 4 -79.7032 5 -93.0313
6 -93.0313 7 -93.0036 8 -92.6692 9 -39.5985 10 -39.5991
11 -39.5136 12 -39.5269 13 -39.7047 14 -39.6401 15 -39.6679
16 -39.5622 17 -39.5930 18 -43.9880
E-fermi : -5.7117 XC(G=0): -2.6628 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2343 2.00000
2 -23.9336 2.00000
3 -23.6099 2.00000
4 -23.2703 2.00000
5 -14.0488 2.00000
6 -13.3045 2.00000
7 -12.4926 2.00000
8 -11.5184 2.00000
9 -10.4378 2.00000
10 -9.9220 2.00000
11 -9.3782 2.00000
12 -9.1777 2.00000
13 -8.9973 2.00000
14 -8.7368 2.00000
15 -8.1995 2.00000
16 -8.0577 2.00000
17 -7.8087 2.00000
18 -7.5617 2.00000
19 -7.2392 2.00000
20 -6.8793 2.00000
21 -6.6670 2.00000
22 -6.3715 2.00003
23 -6.3318 2.00011
24 -6.1129 2.01570
25 -5.8723 1.98154
26 -0.1080 0.00000
27 0.2025 0.00000
28 0.5849 0.00000
29 0.6637 0.00000
30 0.7144 0.00000
31 1.1357 0.00000
32 1.4598 0.00000
33 1.5278 0.00000
34 1.6565 0.00000
35 1.6693 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2348 2.00000
2 -23.9341 2.00000
3 -23.6104 2.00000
4 -23.2707 2.00000
5 -14.0491 2.00000
6 -13.3049 2.00000
7 -12.4931 2.00000
8 -11.5190 2.00000
9 -10.4365 2.00000
10 -9.9234 2.00000
11 -9.3801 2.00000
12 -9.1776 2.00000
13 -8.9965 2.00000
14 -8.7377 2.00000
15 -8.2002 2.00000
16 -8.0580 2.00000
17 -7.8094 2.00000
18 -7.5618 2.00000
19 -7.2409 2.00000
20 -6.8806 2.00000
21 -6.6678 2.00000
22 -6.3736 2.00003
23 -6.3330 2.00010
24 -6.1092 2.01666
25 -5.8772 1.99338
26 0.0217 0.00000
27 0.2752 0.00000
28 0.5195 0.00000
29 0.6192 0.00000
30 0.7429 0.00000
31 0.9618 0.00000
32 1.2742 0.00000
33 1.4485 0.00000
34 1.6707 0.00000
35 1.7621 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2349 2.00000
2 -23.9342 2.00000
3 -23.6104 2.00000
4 -23.2707 2.00000
5 -14.0487 2.00000
6 -13.3048 2.00000
7 -12.4940 2.00000
8 -11.5190 2.00000
9 -10.4350 2.00000
10 -9.9232 2.00000
11 -9.3812 2.00000
12 -9.1801 2.00000
13 -8.9955 2.00000
14 -8.7347 2.00000
15 -8.2002 2.00000
16 -8.0613 2.00000
17 -7.8111 2.00000
18 -7.5638 2.00000
19 -7.2385 2.00000
20 -6.8825 2.00000
21 -6.6655 2.00000
22 -6.3726 2.00003
23 -6.3279 2.00012
24 -6.1158 2.01496
25 -5.8700 1.97547
26 -0.0778 0.00000
27 0.2650 0.00000
28 0.5069 0.00000
29 0.6768 0.00000
30 0.9176 0.00000
31 1.0483 0.00000
32 1.1138 0.00000
33 1.5735 0.00000
34 1.6086 0.00000
35 1.6897 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2349 2.00000
2 -23.9341 2.00000
3 -23.6103 2.00000
4 -23.2706 2.00000
5 -14.0491 2.00000
6 -13.3046 2.00000
7 -12.4933 2.00000
8 -11.5190 2.00000
9 -10.4377 2.00000
10 -9.9225 2.00000
11 -9.3792 2.00000
12 -9.1790 2.00000
13 -8.9959 2.00000
14 -8.7389 2.00000
15 -8.1976 2.00000
16 -8.0597 2.00000
17 -7.8090 2.00000
18 -7.5629 2.00000
19 -7.2416 2.00000
20 -6.8795 2.00000
21 -6.6662 2.00000
22 -6.3723 2.00003
23 -6.3329 2.00010
24 -6.1140 2.01542
25 -5.8730 1.98330
26 -0.0718 0.00000
27 0.2230 0.00000
28 0.5348 0.00000
29 0.7048 0.00000
30 0.7670 0.00000
31 1.0876 0.00000
32 1.2885 0.00000
33 1.4963 0.00000
34 1.5187 0.00000
35 1.7528 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2348 2.00000
2 -23.9341 2.00000
3 -23.6103 2.00000
4 -23.2707 2.00000
5 -14.0487 2.00000
6 -13.3048 2.00000
7 -12.4940 2.00000
8 -11.5193 2.00000
9 -10.4334 2.00000
10 -9.9241 2.00000
11 -9.3826 2.00000
12 -9.1794 2.00000
13 -8.9941 2.00000
14 -8.7352 2.00000
15 -8.2004 2.00000
16 -8.0612 2.00000
17 -7.8113 2.00000
18 -7.5631 2.00000
19 -7.2394 2.00000
20 -6.8830 2.00000
21 -6.6653 2.00000
22 -6.3734 2.00003
23 -6.3289 2.00011
24 -6.1113 2.01611
25 -5.8741 1.98591
26 0.0378 0.00000
27 0.3087 0.00000
28 0.5462 0.00000
29 0.6415 0.00000
30 0.8214 0.00000
31 1.0202 0.00000
32 1.1797 0.00000
33 1.3544 0.00000
34 1.4637 0.00000
35 1.6765 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2348 2.00000
2 -23.9340 2.00000
3 -23.6104 2.00000
4 -23.2707 2.00000
5 -14.0488 2.00000
6 -13.3045 2.00000
7 -12.4942 2.00000
8 -11.5190 2.00000
9 -10.4346 2.00000
10 -9.9233 2.00000
11 -9.3816 2.00000
12 -9.1809 2.00000
13 -8.9933 2.00000
14 -8.7363 2.00000
15 -8.1977 2.00000
16 -8.0629 2.00000
17 -7.8108 2.00000
18 -7.5642 2.00000
19 -7.2401 2.00000
20 -6.8819 2.00000
21 -6.6639 2.00000
22 -6.3728 2.00003
23 -6.3286 2.00012
24 -6.1161 2.01489
25 -5.8698 1.97508
26 -0.0718 0.00000
27 0.2716 0.00000
28 0.5868 0.00000
29 0.7048 0.00000
30 0.8408 0.00000
31 1.0560 0.00000
32 1.2671 0.00000
33 1.3766 0.00000
34 1.5422 0.00000
35 1.6506 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2348 2.00000
2 -23.9341 2.00000
3 -23.6103 2.00000
4 -23.2707 2.00000
5 -14.0492 2.00000
6 -13.3046 2.00000
7 -12.4933 2.00000
8 -11.5190 2.00000
9 -10.4362 2.00000
10 -9.9234 2.00000
11 -9.3805 2.00000
12 -9.1783 2.00000
13 -8.9946 2.00000
14 -8.7392 2.00000
15 -8.1977 2.00000
16 -8.0596 2.00000
17 -7.8091 2.00000
18 -7.5621 2.00000
19 -7.2425 2.00000
20 -6.8799 2.00000
21 -6.6663 2.00000
22 -6.3737 2.00003
23 -6.3336 2.00010
24 -6.1093 2.01663
25 -5.8772 1.99337
26 0.0212 0.00000
27 0.2833 0.00000
28 0.5807 0.00000
29 0.6551 0.00000
30 0.8091 0.00000
31 1.0316 0.00000
32 1.2393 0.00000
33 1.3738 0.00000
34 1.4769 0.00000
35 1.6913 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2344 2.00000
2 -23.9337 2.00000
3 -23.6100 2.00000
4 -23.2703 2.00000
5 -14.0487 2.00000
6 -13.3043 2.00000
7 -12.4940 2.00000
8 -11.5187 2.00000
9 -10.4328 2.00000
10 -9.9239 2.00000
11 -9.3827 2.00000
12 -9.1799 2.00000
13 -8.9919 2.00000
14 -8.7362 2.00000
15 -8.1974 2.00000
16 -8.0623 2.00000
17 -7.8107 2.00000
18 -7.5628 2.00000
19 -7.2406 2.00000
20 -6.8818 2.00000
21 -6.6633 2.00000
22 -6.3732 2.00003
23 -6.3289 2.00011
24 -6.1110 2.01618
25 -5.8734 1.98430
26 0.0301 0.00000
27 0.3098 0.00000
28 0.5752 0.00000
29 0.6739 0.00000
30 0.9162 0.00000
31 1.0879 0.00000
32 1.2087 0.00000
33 1.3639 0.00000
34 1.4089 0.00000
35 1.6781 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
13.669 -16.748 -0.030 -0.013 0.005 0.038 0.017 -0.006
-16.748 20.549 0.038 0.017 -0.007 -0.049 -0.021 0.008
-0.030 0.038 -10.231 0.026 -0.049 12.635 -0.035 0.066
-0.013 0.017 0.026 -10.240 0.068 -0.035 12.647 -0.090
0.005 -0.007 -0.049 0.068 -10.316 0.066 -0.090 12.748
0.038 -0.049 12.635 -0.035 0.066 -15.522 0.047 -0.088
0.017 -0.021 -0.035 12.647 -0.090 0.047 -15.538 0.121
-0.006 0.008 0.066 -0.090 12.748 -0.088 0.121 -15.674
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.104 0.046 -0.017 0.042 0.019 -0.007
0.582 0.140 0.097 0.043 -0.016 0.018 0.008 -0.003
0.104 0.097 2.280 -0.054 0.098 0.284 -0.036 0.067
0.046 0.043 -0.054 2.310 -0.136 -0.036 0.299 -0.093
-0.017 -0.016 0.098 -0.136 2.453 0.067 -0.093 0.400
0.042 0.018 0.284 -0.036 0.067 0.040 -0.010 0.019
0.019 0.008 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.067 -0.093 0.400 0.019 -0.026 0.074
------------------------ 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 -87.05451 914.79527 46.20829 34.42928 -148.11617 -610.68237
Hartree 672.60382 1364.63076 809.24543 18.66140 -72.75432 -456.10905
E(xc) -204.20890 -203.57605 -204.29639 0.01661 -0.25153 -0.23759
Local -1168.04629 -2837.48043 -1440.83970 -55.28979 208.11655 1062.34752
n-local 15.67658 16.71922 17.15701 -0.48529 -0.27393 0.74011
augment 7.53245 6.73724 7.49656 0.27655 0.69565 -0.15389
Kinetic 752.86329 727.61614 754.49348 2.44183 12.67703 3.94012
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1005066 -3.0248001 -3.0022654 0.0505920 0.0932873 -0.1551478
in kB -4.9675613 -4.8462662 -4.8101616 0.0810573 0.1494628 -0.2485743
external PRESSURE = -4.8746630 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
-----------------------------------------------------------------------------------------------
-.408E+02 0.158E+03 0.532E+02 0.429E+02 -.170E+03 -.587E+02 -.210E+01 0.124E+02 0.543E+01 -.347E-03 -.554E-04 0.358E-03
-.151E+02 -.415E+02 0.130E+03 -.925E+00 0.382E+02 -.140E+03 0.160E+02 0.339E+01 0.104E+02 -.209E-03 0.410E-03 0.376E-03
0.484E+02 0.826E+02 -.160E+03 -.422E+02 -.900E+02 0.177E+03 -.628E+01 0.752E+01 -.165E+02 -.554E-03 0.456E-03 0.832E-03
-.124E+02 -.163E+03 -.953E+01 0.500E+02 0.167E+03 0.132E+02 -.378E+02 -.378E+01 -.394E+01 -.715E-03 0.505E-03 0.992E-03
0.980E+02 0.146E+03 0.665E+01 -.101E+03 -.149E+03 -.699E+01 0.264E+01 0.245E+01 0.178E+00 -.777E-04 -.161E-03 0.376E-04
-.157E+03 0.641E+02 0.330E+02 0.161E+03 -.648E+02 -.332E+02 -.367E+01 0.666E+00 0.215E+00 -.374E-03 -.467E-03 0.484E-03
0.982E+02 -.536E+02 -.136E+03 -.100E+03 0.555E+02 0.138E+03 0.214E+01 -.202E+01 -.198E+01 -.524E-03 0.652E-03 0.523E-03
-.495E+02 -.141E+03 0.471E+02 0.506E+02 0.145E+03 -.472E+02 -.103E+01 -.350E+01 0.652E-01 -.312E-03 0.575E-03 0.111E-03
0.411E+01 0.460E+02 -.206E+02 -.377E+01 -.489E+02 0.221E+02 -.338E+00 0.287E+01 -.145E+01 -.980E-04 -.938E-04 0.895E-04
0.442E+02 0.157E+02 0.275E+02 -.468E+02 -.156E+02 -.295E+02 0.250E+01 -.491E-01 0.194E+01 -.562E-04 0.281E-04 0.610E-04
-.293E+02 0.283E+02 0.357E+02 0.305E+02 -.300E+02 -.379E+02 -.120E+01 0.170E+01 0.236E+01 -.428E-04 0.395E-05 0.167E-04
-.446E+02 0.122E+01 -.267E+02 0.466E+02 -.728E+00 0.289E+02 -.207E+01 -.504E+00 -.223E+01 0.331E-04 0.305E-04 0.127E-03
0.497E+02 -.804E+01 -.128E+02 -.529E+02 0.822E+01 0.128E+02 0.314E+01 -.205E+00 0.275E-01 0.641E-04 0.684E-04 0.626E-04
-.660E+01 -.148E+02 -.474E+02 0.790E+01 0.155E+02 0.504E+02 -.128E+01 -.718E+00 -.291E+01 -.109E-03 0.592E-04 -.188E-04
0.239E+02 -.301E+02 0.207E+02 -.265E+02 0.315E+02 -.214E+02 0.261E+01 -.145E+01 0.794E+00 -.104E-03 0.214E-04 0.241E-04
-.293E+02 -.184E+02 0.302E+02 0.313E+02 0.189E+02 -.323E+02 -.208E+01 -.520E+00 0.220E+01 -.579E-04 0.237E-05 -.423E-04
-.240E+02 -.281E+02 -.239E+02 0.250E+02 0.292E+02 0.267E+02 -.993E+00 -.108E+01 -.275E+01 -.104E-03 0.174E-04 0.735E-04
0.665E+02 -.569E+02 0.567E+02 -.714E+02 0.604E+02 -.617E+02 0.511E+01 -.364E+01 0.516E+01 -.101E-03 0.302E-04 0.137E-03
-----------------------------------------------------------------------------------------------
0.247E+02 -.135E+02 0.305E+01 0.426E-13 -.995E-13 0.135E-12 -.247E+02 0.135E+02 -.306E+01 -.369E-02 0.208E-02 0.424E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58917 2.62932 4.92926 -0.004314 0.016127 -0.039564
5.30517 4.93442 3.71388 0.027231 0.080892 -0.009666
3.07379 3.50161 6.99013 -0.073623 0.172287 0.173542
3.22622 6.10528 6.22734 -0.206679 0.260494 -0.257670
3.24120 2.36798 5.82409 0.172361 -0.060495 -0.164211
5.82950 3.50089 4.31212 0.094871 -0.074276 0.030747
2.60640 5.04057 7.33266 0.052767 -0.090616 -0.010518
5.59831 6.56183 3.63459 -0.020054 -0.122007 -0.032872
3.39002 1.05303 6.48742 -0.006984 -0.075604 0.051915
2.06473 2.39653 4.91830 -0.084375 0.011758 -0.061616
6.40520 2.69770 3.19274 -0.025592 0.065396 0.086073
6.83861 3.75224 5.39355 -0.088389 -0.015756 -0.098317
1.12251 5.14011 7.31010 -0.105575 -0.031382 0.021478
3.18220 5.36625 8.65445 0.031309 0.016692 0.089057
4.33228 7.25636 3.26072 -0.020042 -0.028103 0.025892
6.61489 6.81609 2.56694 -0.012444 0.024338 0.050964
6.09133 7.07910 4.94417 0.030253 -0.001244 -0.024255
2.58934 6.52587 5.61812 0.239279 -0.148501 0.169019
-----------------------------------------------------------------------------------
total drift: 0.016798 -0.015932 -0.006873
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4008655576 eV
energy without entropy= -90.4170945443 energy(sigma->0) = -90.40627522
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.234 2.970 0.005 4.210
3 1.237 2.977 0.005 4.218
4 1.245 2.942 0.010 4.198
5 0.671 0.963 0.313 1.947
6 0.668 0.954 0.310 1.932
7 0.676 0.966 0.301 1.942
8 0.687 0.973 0.200 1.860
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 162.340
User time (sec): 161.504
System time (sec): 0.836
Elapsed time (sec): 162.373
Maximum memory used (kb): 891740.
Average memory used (kb): N/A
Minor page faults: 152789
Major page faults: 0
Voluntary context switches: 2507