iterations/neb0_image05_iter35_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:05:55
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 0.470 0.227 0.484- 6 1.64 5 1.65
2 0.533 0.477 0.403- 6 1.67 8 1.68
3 0.334 0.373 0.657- 5 1.60 7 1.63
4 0.346 0.616 0.569- 18 1.12 7 1.66 8 2.16
5 0.333 0.236 0.574- 10 1.48 9 1.49 3 1.60 1 1.65
6 0.593 0.325 0.439- 12 1.49 11 1.50 1 1.64 2 1.67
7 0.283 0.523 0.692- 14 1.45 13 1.46 3 1.63 4 1.66
8 0.503 0.641 0.424- 17 1.48 16 1.51 2 1.68 4 2.16
9 0.331 0.116 0.663- 5 1.49
10 0.216 0.232 0.482- 5 1.48
11 0.661 0.250 0.329- 6 1.50
12 0.692 0.331 0.551- 6 1.49
13 0.137 0.525 0.699- 7 1.46
14 0.340 0.563 0.820- 7 1.45
15 0.376 0.768 0.426-
16 0.540 0.685 0.284- 8 1.51
17 0.593 0.683 0.534- 8 1.48
18 0.330 0.703 0.501- 4 1.12
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)
0.469795360 0.226605260 0.483547100
0.533473910 0.476621470 0.403214020
0.333643220 0.372555690 0.657220270
0.345598490 0.616453660 0.569449930
0.332619490 0.235875620 0.574000400
0.593020630 0.325286490 0.439329490
0.282523740 0.523466740 0.692276940
0.503386050 0.640592850 0.423892180
0.330815210 0.116040670 0.662620190
0.216208190 0.232460840 0.482171340
0.661369480 0.249790190 0.328555420
0.691580240 0.331196360 0.550993030
0.136904250 0.525175300 0.698980390
0.339991400 0.562668770 0.819916200
0.376018280 0.767584590 0.425924210
0.539961920 0.684597390 0.284180030
0.592831670 0.682508940 0.534119700
0.330344570 0.703037130 0.500667130
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)
0.46979536 0.22660526 0.48354710
0.53347391 0.47662147 0.40321402
0.33364322 0.37255569 0.65722027
0.34559849 0.61645366 0.56944993
0.33261949 0.23587562 0.57400040
0.59302063 0.32528649 0.43932949
0.28252374 0.52346674 0.69227694
0.50338605 0.64059285 0.42389218
0.33081521 0.11604067 0.66262019
0.21620819 0.23246084 0.48217134
0.66136948 0.24979019 0.32855542
0.69158024 0.33119636 0.55099303
0.13690425 0.52517530 0.69898039
0.33999140 0.56266877 0.81991620
0.37601828 0.76758459 0.42592421
0.53996192 0.68459739 0.28418003
0.59283167 0.68250894 0.53411970
0.33034457 0.70303713 0.50066713
position of ions in cartesian coordinates (Angst):
4.69795360 2.26605260 4.83547100
5.33473910 4.76621470 4.03214020
3.33643220 3.72555690 6.57220270
3.45598490 6.16453660 5.69449930
3.32619490 2.35875620 5.74000400
5.93020630 3.25286490 4.39329490
2.82523740 5.23466740 6.92276940
5.03386050 6.40592850 4.23892180
3.30815210 1.16040670 6.62620190
2.16208190 2.32460840 4.82171340
6.61369480 2.49790190 3.28555420
6.91580240 3.31196360 5.50993030
1.36904250 5.25175300 6.98980390
3.39991400 5.62668770 8.19916200
3.76018280 7.67584590 4.25924210
5.39961920 6.84597390 2.84180030
5.92831670 6.82508940 5.34119700
3.30344570 7.03037130 5.00667130
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4069 (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) : 0.3709488E+03 (-0.1430424E+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 = 1098.69492201
-Hartree energ DENC = -2893.45900948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46409920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00376573
eigenvalues EBANDS = -267.47226117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.94880281 eV
energy without entropy = 370.95256855 energy(sigma->0) = 370.95005806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3664898E+03 (-0.3552624E+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 = 1098.69492201
-Hartree energ DENC = -2893.45900948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46409920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00231150
eigenvalues EBANDS = -633.96814021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.45900101 eV
energy without entropy = 4.45668951 energy(sigma->0) = 4.45823051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9763851E+02 (-0.9724191E+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 = 1098.69492201
-Hartree energ DENC = -2893.45900948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46409920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01209206
eigenvalues EBANDS = -731.61642804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.17950626 eV
energy without entropy = -93.19159832 energy(sigma->0) = -93.18353695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5013893E+01 (-0.4997716E+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 = 1098.69492201
-Hartree energ DENC = -2893.45900948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46409920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01168460
eigenvalues EBANDS = -736.62991401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.19339969 eV
energy without entropy = -98.20508430 energy(sigma->0) = -98.19729456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1072062E+00 (-0.1071666E+00)
number of electron 49.9999894 magnetization
augmentation part 2.6751783 magnetization
Broyden mixing:
rms(total) = 0.22026E+01 rms(broyden)= 0.22017E+01
rms(prec ) = 0.27071E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -2893.45900948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46409920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01167434
eigenvalues EBANDS = -736.73710991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.30060585 eV
energy without entropy = -98.31228019 energy(sigma->0) = -98.30449730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8397161E+01 (-0.2999080E+01)
number of electron 49.9999913 magnetization
augmentation part 2.1048105 magnetization
Broyden mixing:
rms(total) = 0.11396E+01 rms(broyden)= 0.11392E+01
rms(prec ) = 0.12722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -2994.80622690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02869596
PAW double counting = 3073.16718812 -3011.51070706
entropy T*S EENTRO = 0.01763012
eigenvalues EBANDS = -632.13009826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90344481 eV
energy without entropy = -89.92107494 energy(sigma->0) = -89.90932152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8173100E+00 (-0.1693006E+00)
number of electron 49.9999915 magnetization
augmentation part 2.0232356 magnetization
Broyden mixing:
rms(total) = 0.47471E+00 rms(broyden)= 0.47465E+00
rms(prec ) = 0.58125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
1.1069 1.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3019.15165641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96828559
PAW double counting = 4618.82447905 -4557.25784655
entropy T*S EENTRO = 0.02431594
eigenvalues EBANDS = -608.82378565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08613484 eV
energy without entropy = -89.11045078 energy(sigma->0) = -89.09424015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3806022E+00 (-0.6023153E-01)
number of electron 49.9999913 magnetization
augmentation part 2.0450766 magnetization
Broyden mixing:
rms(total) = 0.16531E+00 rms(broyden)= 0.16529E+00
rms(prec ) = 0.22810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
2.1279 1.0955 1.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3034.84013778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.20334392
PAW double counting = 5327.41621818 -5265.85000655
entropy T*S EENTRO = 0.02582438
eigenvalues EBANDS = -593.99084800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70553267 eV
energy without entropy = -88.73135705 energy(sigma->0) = -88.71414080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8967455E-01 (-0.1344417E-01)
number of electron 49.9999913 magnetization
augmentation part 2.0435026 magnetization
Broyden mixing:
rms(total) = 0.47167E-01 rms(broyden)= 0.47143E-01
rms(prec ) = 0.92232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
2.3129 1.0663 1.0663 1.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3050.75057251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15977422
PAW double counting = 5595.13368483 -5533.62639921
entropy T*S EENTRO = 0.02585219
eigenvalues EBANDS = -578.88827084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.61585812 eV
energy without entropy = -88.64171031 energy(sigma->0) = -88.62447552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1044046E-01 (-0.2280832E-02)
number of electron 49.9999913 magnetization
augmentation part 2.0382571 magnetization
Broyden mixing:
rms(total) = 0.30272E-01 rms(broyden)= 0.30264E-01
rms(prec ) = 0.62698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
2.1517 2.1517 0.9374 1.0935 1.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3057.18374971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43077606
PAW double counting = 5630.72681672 -5569.22591724
entropy T*S EENTRO = 0.02585893
eigenvalues EBANDS = -572.70927563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60541766 eV
energy without entropy = -88.63127660 energy(sigma->0) = -88.61403731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1412535E-02 (-0.1230512E-02)
number of electron 49.9999913 magnetization
augmentation part 2.0397848 magnetization
Broyden mixing:
rms(total) = 0.15302E-01 rms(broyden)= 0.15294E-01
rms(prec ) = 0.38359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4475
2.3530 2.3530 0.9141 0.9141 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3061.08167767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50236801
PAW double counting = 5587.85676979 -5526.33205543
entropy T*S EENTRO = 0.02582023
eigenvalues EBANDS = -568.90812833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60683020 eV
energy without entropy = -88.63265043 energy(sigma->0) = -88.61543694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.2065096E-02 (-0.2068585E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0389449 magnetization
Broyden mixing:
rms(total) = 0.11609E-01 rms(broyden)= 0.11608E-01
rms(prec ) = 0.27462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
2.5498 2.5498 0.9146 1.1603 1.1603 1.0728 1.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3063.54267169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56502499
PAW double counting = 5582.50907553 -5520.97650944
entropy T*S EENTRO = 0.02582098
eigenvalues EBANDS = -566.51970886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.60889529 eV
energy without entropy = -88.63471627 energy(sigma->0) = -88.61750229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4169793E-02 (-0.3265231E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0401339 magnetization
Broyden mixing:
rms(total) = 0.89066E-02 rms(broyden)= 0.89017E-02
rms(prec ) = 0.16954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
3.2715 2.5586 1.7648 0.8883 1.0506 1.0506 1.0059 1.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3065.70541764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59156904
PAW double counting = 5572.07427021 -5510.52830659
entropy T*S EENTRO = 0.02584702
eigenvalues EBANDS = -564.40110032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.61306509 eV
energy without entropy = -88.63891210 energy(sigma->0) = -88.62168076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3251931E-02 (-0.5920698E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0395496 magnetization
Broyden mixing:
rms(total) = 0.48301E-02 rms(broyden)= 0.48291E-02
rms(prec ) = 0.94709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6852
4.2236 2.5778 2.1552 1.0815 1.0815 1.1016 1.1016 0.9713 0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3066.91383498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60439384
PAW double counting = 5570.93627416 -5509.38849451
entropy T*S EENTRO = 0.02583763
eigenvalues EBANDS = -563.21056636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.61631702 eV
energy without entropy = -88.64215465 energy(sigma->0) = -88.62492956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2939297E-02 (-0.1037549E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0383555 magnetization
Broyden mixing:
rms(total) = 0.41952E-02 rms(broyden)= 0.41914E-02
rms(prec ) = 0.66004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7725
5.3076 2.6629 2.1912 1.5739 1.0327 1.0327 1.0705 1.0705 0.8913 0.8913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3067.65950963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61854730
PAW double counting = 5575.66683075 -5514.12211339
entropy T*S EENTRO = 0.02583463
eigenvalues EBANDS = -562.47891916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.61925632 eV
energy without entropy = -88.64509094 energy(sigma->0) = -88.62786786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1740596E-02 (-0.2440499E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0389187 magnetization
Broyden mixing:
rms(total) = 0.19899E-02 rms(broyden)= 0.19891E-02
rms(prec ) = 0.34279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7769
5.7231 2.5750 2.5750 1.5369 1.0679 1.0679 1.0415 1.0415 0.8752 1.0210
1.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3067.65562476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60699566
PAW double counting = 5573.32090595 -5511.77509035
entropy T*S EENTRO = 0.02584489
eigenvalues EBANDS = -562.47410150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62099691 eV
energy without entropy = -88.64684180 energy(sigma->0) = -88.62961188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.9637724E-03 (-0.1788507E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0389686 magnetization
Broyden mixing:
rms(total) = 0.17317E-02 rms(broyden)= 0.17304E-02
rms(prec ) = 0.26314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8974
6.9171 3.0947 2.3099 2.2481 1.0414 1.0414 1.1016 1.1016 1.0653 1.0653
0.9334 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3067.73779650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60774292
PAW double counting = 5574.87665844 -5513.33121693
entropy T*S EENTRO = 0.02584297
eigenvalues EBANDS = -562.39326479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62196068 eV
energy without entropy = -88.64780365 energy(sigma->0) = -88.63057501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.5364520E-03 (-0.7148100E-05)
number of electron 49.9999914 magnetization
augmentation part 2.0392224 magnetization
Broyden mixing:
rms(total) = 0.99689E-03 rms(broyden)= 0.99626E-03
rms(prec ) = 0.14681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8932
7.0410 3.3641 2.6188 2.0992 1.4928 1.0650 1.0650 0.8810 0.8715 1.0461
1.0461 1.0103 1.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3067.64668370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60130261
PAW double counting = 5573.08612738 -5511.53998522
entropy T*S EENTRO = 0.02583812
eigenvalues EBANDS = -562.47916953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62249714 eV
energy without entropy = -88.64833525 energy(sigma->0) = -88.63110984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2297477E-03 (-0.2931732E-05)
number of electron 49.9999914 magnetization
augmentation part 2.0390992 magnetization
Broyden mixing:
rms(total) = 0.45462E-03 rms(broyden)= 0.45390E-03
rms(prec ) = 0.71090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9155
7.3965 3.6683 2.6545 2.3345 1.7442 1.0336 1.0336 1.0649 1.0649 1.0543
1.0543 0.9510 0.8814 0.8814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3067.67199659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60309076
PAW double counting = 5574.18750075 -5512.64155890
entropy T*S EENTRO = 0.02584055
eigenvalues EBANDS = -562.45567666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62272688 eV
energy without entropy = -88.64856744 energy(sigma->0) = -88.63134040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1127770E-03 (-0.1404610E-05)
number of electron 49.9999914 magnetization
augmentation part 2.0389895 magnetization
Broyden mixing:
rms(total) = 0.36843E-03 rms(broyden)= 0.36812E-03
rms(prec ) = 0.51019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9325
7.5508 4.3587 2.5738 2.5738 1.7941 0.9896 0.9896 1.0490 1.0490 1.2007
1.0735 1.0735 0.9552 0.8780 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3067.65339842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60256595
PAW double counting = 5574.19508637 -5512.64915976
entropy T*S EENTRO = 0.02584201
eigenvalues EBANDS = -562.47384902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62283966 eV
energy without entropy = -88.64868167 energy(sigma->0) = -88.63145366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3224195E-04 (-0.4011241E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0389895 magnetization
Broyden mixing:
rms(total) = 0.22618E-03 rms(broyden)= 0.22613E-03
rms(prec ) = 0.30934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9004
7.6218 4.4346 2.5962 2.5962 1.8531 1.0201 1.0201 1.3286 1.0938 1.0938
1.0471 1.0471 0.8871 0.8871 0.9402 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3067.64635900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60210244
PAW double counting = 5573.93938791 -5512.39334269
entropy T*S EENTRO = 0.02584075
eigenvalues EBANDS = -562.48057452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62287190 eV
energy without entropy = -88.64871265 energy(sigma->0) = -88.63148549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1684830E-04 (-0.3275906E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0390203 magnetization
Broyden mixing:
rms(total) = 0.19807E-03 rms(broyden)= 0.19790E-03
rms(prec ) = 0.26196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9515
7.8406 4.8642 2.8718 2.5449 2.1622 1.0067 1.0067 1.1535 1.1535 1.3407
1.0952 1.0952 1.1623 1.1623 0.9327 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3067.64528674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60208045
PAW double counting = 5573.77270787 -5512.22666869
entropy T*S EENTRO = 0.02583983
eigenvalues EBANDS = -562.48163468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62288875 eV
energy without entropy = -88.64872858 energy(sigma->0) = -88.63150203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.9821927E-05 (-0.1737924E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0390203 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.69492201
-Hartree energ DENC = -3067.64937074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60237347
PAW double counting = 5573.76094976 -5512.21500679
entropy T*S EENTRO = 0.02584066
eigenvalues EBANDS = -562.47775814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62289857 eV
energy without entropy = -88.64873923 energy(sigma->0) = -88.63151213
--------------------------------------------------------------------------------------------------------
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 -79.4198 2 -79.5875 3 -79.7985 4 -79.8038 5 -92.9021
6 -93.0666 7 -93.1961 8 -93.5920 9 -39.4438 10 -39.4190
11 -39.5250 12 -39.4770 13 -40.0392 14 -39.8970 15 -39.5956
16 -39.5516 17 -39.8026 18 -42.4944
E-fermi : -5.5587 XC(G=0): -2.5963 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3144 2.00000
2 -23.7123 2.00000
3 -23.6264 2.00000
4 -23.1325 2.00000
5 -14.5724 2.00000
6 -13.3377 2.00000
7 -13.2101 2.00000
8 -11.4908 2.00000
9 -10.5108 2.00000
10 -10.0238 2.00000
11 -9.4241 2.00000
12 -9.2897 2.00000
13 -9.0108 2.00000
14 -8.8191 2.00000
15 -8.4275 2.00000
16 -8.1325 2.00000
17 -7.8804 2.00000
18 -7.2919 2.00000
19 -7.2611 2.00000
20 -6.9698 2.00000
21 -6.8920 2.00000
22 -6.2495 2.00001
23 -6.1526 2.00022
24 -5.7886 2.06898
25 -5.7024 1.93228
26 -0.7822 -0.00000
27 0.0249 0.00000
28 0.4592 0.00000
29 0.6773 0.00000
30 0.7060 0.00000
31 1.0024 0.00000
32 1.3553 0.00000
33 1.5477 0.00000
34 1.6326 0.00000
35 1.6850 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3148 2.00000
2 -23.7129 2.00000
3 -23.6268 2.00000
4 -23.1330 2.00000
5 -14.5726 2.00000
6 -13.3381 2.00000
7 -13.2104 2.00000
8 -11.4915 2.00000
9 -10.5094 2.00000
10 -10.0254 2.00000
11 -9.4240 2.00000
12 -9.2910 2.00000
13 -9.0111 2.00000
14 -8.8186 2.00000
15 -8.4277 2.00000
16 -8.1331 2.00000
17 -7.8819 2.00000
18 -7.2926 2.00000
19 -7.2621 2.00000
20 -6.9718 2.00000
21 -6.8931 2.00000
22 -6.2486 2.00001
23 -6.1522 2.00022
24 -5.7916 2.06971
25 -5.7048 1.94000
26 -0.7671 -0.00000
27 0.1651 0.00000
28 0.4800 0.00000
29 0.6142 0.00000
30 0.6797 0.00000
31 0.9876 0.00000
32 1.0720 0.00000
33 1.4374 0.00000
34 1.6234 0.00000
35 1.7159 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3148 2.00000
2 -23.7128 2.00000
3 -23.6269 2.00000
4 -23.1331 2.00000
5 -14.5717 2.00000
6 -13.3391 2.00000
7 -13.2118 2.00000
8 -11.4892 2.00000
9 -10.5064 2.00000
10 -10.0245 2.00000
11 -9.4278 2.00000
12 -9.2982 2.00000
13 -9.0112 2.00000
14 -8.8191 2.00000
15 -8.4277 2.00000
16 -8.1345 2.00000
17 -7.8803 2.00000
18 -7.2937 2.00000
19 -7.2518 2.00000
20 -6.9660 2.00000
21 -6.8889 2.00000
22 -6.2497 2.00001
23 -6.1507 2.00023
24 -5.8093 2.07068
25 -5.6990 1.92067
26 -0.7565 -0.00000
27 0.0440 0.00000
28 0.3791 0.00000
29 0.6758 0.00000
30 0.9903 0.00000
31 1.0040 0.00000
32 1.1916 0.00000
33 1.3531 0.00000
34 1.4839 0.00000
35 1.6284 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3149 2.00000
2 -23.7128 2.00000
3 -23.6268 2.00000
4 -23.1330 2.00000
5 -14.5726 2.00000
6 -13.3379 2.00000
7 -13.2104 2.00000
8 -11.4913 2.00000
9 -10.5105 2.00000
10 -10.0244 2.00000
11 -9.4247 2.00000
12 -9.2901 2.00000
13 -9.0125 2.00000
14 -8.8193 2.00000
15 -8.4269 2.00000
16 -8.1339 2.00000
17 -7.8813 2.00000
18 -7.2922 2.00000
19 -7.2624 2.00000
20 -6.9707 2.00000
21 -6.8917 2.00000
22 -6.2518 2.00001
23 -6.1534 2.00022
24 -5.7882 2.06887
25 -5.7029 1.93396
26 -0.7791 -0.00000
27 0.1100 0.00000
28 0.4581 0.00000
29 0.5940 0.00000
30 0.8441 0.00000
31 0.9728 0.00000
32 1.1782 0.00000
33 1.3792 0.00000
34 1.6469 0.00000
35 1.7114 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3148 2.00000
2 -23.7128 2.00000
3 -23.6269 2.00000
4 -23.1330 2.00000
5 -14.5717 2.00000
6 -13.3392 2.00000
7 -13.2118 2.00000
8 -11.4893 2.00000
9 -10.5048 2.00000
10 -10.0255 2.00000
11 -9.4272 2.00000
12 -9.2991 2.00000
13 -9.0110 2.00000
14 -8.8183 2.00000
15 -8.4274 2.00000
16 -8.1346 2.00000
17 -7.8811 2.00000
18 -7.2934 2.00000
19 -7.2519 2.00000
20 -6.9672 2.00000
21 -6.8893 2.00000
22 -6.2480 2.00001
23 -6.1496 2.00024
24 -5.8113 2.07048
25 -5.7009 1.92716
26 -0.7449 -0.00000
27 0.1643 0.00000
28 0.4761 0.00000
29 0.6203 0.00000
30 0.8175 0.00000
31 1.0497 0.00000
32 1.1433 0.00000
33 1.3035 0.00000
34 1.4361 0.00000
35 1.5173 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3148 2.00000
2 -23.7129 2.00000
3 -23.6269 2.00000
4 -23.1330 2.00000
5 -14.5717 2.00000
6 -13.3390 2.00000
7 -13.2117 2.00000
8 -11.4892 2.00000
9 -10.5059 2.00000
10 -10.0245 2.00000
11 -9.4280 2.00000
12 -9.2982 2.00000
13 -9.0125 2.00000
14 -8.8189 2.00000
15 -8.4265 2.00000
16 -8.1356 2.00000
17 -7.8802 2.00000
18 -7.2930 2.00000
19 -7.2522 2.00000
20 -6.9662 2.00000
21 -6.8876 2.00000
22 -6.2514 2.00001
23 -6.1508 2.00023
24 -5.8081 2.07077
25 -5.6989 1.92038
26 -0.7602 -0.00000
27 0.0891 0.00000
28 0.5045 0.00000
29 0.6794 0.00000
30 0.9155 0.00000
31 0.9774 0.00000
32 1.1655 0.00000
33 1.3386 0.00000
34 1.3866 0.00000
35 1.6366 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3148 2.00000
2 -23.7128 2.00000
3 -23.6269 2.00000
4 -23.1330 2.00000
5 -14.5727 2.00000
6 -13.3380 2.00000
7 -13.2104 2.00000
8 -11.4915 2.00000
9 -10.5089 2.00000
10 -10.0254 2.00000
11 -9.4242 2.00000
12 -9.2910 2.00000
13 -9.0125 2.00000
14 -8.8182 2.00000
15 -8.4266 2.00000
16 -8.1340 2.00000
17 -7.8822 2.00000
18 -7.2920 2.00000
19 -7.2625 2.00000
20 -6.9717 2.00000
21 -6.8918 2.00000
22 -6.2504 2.00001
23 -6.1521 2.00022
24 -5.7906 2.06949
25 -5.7044 1.93883
26 -0.7698 -0.00000
27 0.2170 0.00000
28 0.4931 0.00000
29 0.6457 0.00000
30 0.7759 0.00000
31 0.9662 0.00000
32 1.1994 0.00000
33 1.3299 0.00000
34 1.4459 0.00000
35 1.6277 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3144 2.00000
2 -23.7124 2.00000
3 -23.6265 2.00000
4 -23.1326 2.00000
5 -14.5716 2.00000
6 -13.3389 2.00000
7 -13.2115 2.00000
8 -11.4890 2.00000
9 -10.5041 2.00000
10 -10.0252 2.00000
11 -9.4272 2.00000
12 -9.2987 2.00000
13 -9.0122 2.00000
14 -8.8176 2.00000
15 -8.4260 2.00000
16 -8.1352 2.00000
17 -7.8807 2.00000
18 -7.2923 2.00000
19 -7.2516 2.00000
20 -6.9664 2.00000
21 -6.8876 2.00000
22 -6.2491 2.00001
23 -6.1491 2.00024
24 -5.8096 2.07065
25 -5.7003 1.92517
26 -0.7519 -0.00000
27 0.1925 0.00000
28 0.5639 0.00000
29 0.6207 0.00000
30 0.8992 0.00000
31 1.0771 0.00000
32 1.1993 0.00000
33 1.2688 0.00000
34 1.3479 0.00000
35 1.5833 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
13.634 -16.703 -0.051 -0.022 0.006 0.065 0.027 -0.008
-16.703 20.491 0.065 0.027 -0.008 -0.082 -0.035 0.010
-0.051 0.065 -10.202 0.014 -0.038 12.594 -0.018 0.051
-0.022 0.027 0.014 -10.198 0.061 -0.018 12.589 -0.081
0.006 -0.008 -0.038 0.061 -10.282 0.051 -0.081 12.701
0.065 -0.082 12.594 -0.018 0.051 -15.464 0.025 -0.068
0.027 -0.035 -0.018 12.589 -0.081 0.025 -15.458 0.109
-0.008 0.010 0.051 -0.081 12.701 -0.068 0.109 -15.608
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.180 0.073 -0.019 0.073 0.030 -0.008
0.572 0.142 0.167 0.069 -0.020 0.034 0.014 -0.004
0.180 0.167 2.282 -0.019 0.074 0.291 -0.017 0.052
0.073 0.069 -0.019 2.294 -0.120 -0.017 0.290 -0.083
-0.019 -0.020 0.074 -0.120 2.446 0.052 -0.083 0.402
0.073 0.034 0.291 -0.017 0.052 0.042 -0.005 0.015
0.030 0.014 -0.017 0.290 -0.083 -0.005 0.043 -0.023
-0.008 -0.004 0.052 -0.083 0.402 0.015 -0.023 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 -28.86059 1305.39755 -177.84418 -92.14080 -77.13441 -710.70055
Hartree 732.82399 1702.79119 632.03165 -56.85649 -45.68777 -488.27482
E(xc) -204.14235 -203.19045 -204.24309 -0.12416 -0.40975 -0.72031
Local -1287.23651 -3558.36415 -1045.49822 144.81312 116.72118 1181.81024
n-local 13.90697 14.89323 16.83456 -0.94017 1.95304 1.65482
augment 7.83338 6.40822 7.70578 0.48220 0.13694 0.50159
Kinetic 755.06253 720.22355 761.30159 7.97002 5.09491 16.32972
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0795282 -4.3078052 -2.1788458 3.2037275 0.6741422 0.6006965
in kB -4.9339502 -6.9018679 -3.4908973 5.1329396 1.0800954 0.9624224
external PRESSURE = -5.1089051 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.203E+03 0.683E+02 0.448E+02 -.224E+03 -.772E+02 -.258E+01 0.210E+02 0.884E+01 0.209E-03 -.761E-03 -.157E-03
-.827E+02 -.359E+02 0.148E+03 0.785E+02 0.352E+02 -.159E+03 0.401E+01 0.497E+00 0.111E+02 0.203E-03 0.224E-03 -.131E-03
0.525E+02 0.595E+02 -.164E+03 -.419E+02 -.603E+02 0.174E+03 -.107E+02 0.131E+01 -.937E+01 -.208E-03 -.663E-04 0.283E-03
0.672E+02 -.139E+03 -.272E+02 -.573E+02 0.140E+03 0.229E+02 -.101E+02 -.538E+00 0.399E+01 -.435E-04 0.693E-03 -.333E-04
0.119E+03 0.150E+03 -.188E+02 -.121E+03 -.152E+03 0.182E+02 0.253E+01 0.551E+00 -.209E+00 0.870E-04 -.179E-03 -.577E-04
-.173E+03 0.554E+02 0.497E+02 0.176E+03 -.588E+02 -.477E+02 -.344E+01 0.355E+01 -.198E+01 0.541E-04 -.543E-03 0.721E-04
0.113E+03 -.694E+02 -.148E+03 -.115E+03 0.695E+02 0.152E+03 0.228E+01 -.295E+00 -.386E+01 0.694E-04 0.211E-03 -.128E-03
-.390E+02 -.144E+03 0.642E+02 0.506E+02 0.147E+03 -.667E+02 -.116E+02 -.371E+01 0.257E+01 -.152E-03 0.467E-03 0.108E-03
0.105E+02 0.415E+02 -.296E+02 -.106E+02 -.439E+02 0.315E+02 0.302E-01 0.257E+01 -.185E+01 -.257E-04 -.568E-04 -.156E-04
0.463E+02 0.171E+02 0.265E+02 -.489E+02 -.171E+02 -.286E+02 0.248E+01 0.985E-01 0.199E+01 -.301E-04 -.462E-04 0.653E-05
-.327E+02 0.245E+02 0.361E+02 0.339E+02 -.256E+02 -.384E+02 -.142E+01 0.165E+01 0.219E+01 0.338E-04 -.689E-04 -.106E-04
-.463E+02 0.622E+01 -.275E+02 0.484E+02 -.588E+01 0.299E+02 -.208E+01 -.485E-01 -.233E+01 0.550E-04 -.381E-04 0.112E-04
0.515E+02 -.772E+01 -.159E+02 -.555E+02 0.790E+01 0.159E+02 0.334E+01 0.362E-02 -.191E+00 -.249E-04 -.572E-06 0.311E-04
-.617E+01 -.178E+02 -.509E+02 0.778E+01 0.189E+02 0.544E+02 -.135E+01 -.902E+00 -.298E+01 -.847E-05 0.295E-04 0.220E-04
0.117E+02 -.421E+02 0.248E+02 -.114E+02 0.435E+02 -.263E+02 0.415E+00 -.189E+01 0.880E+00 0.172E-04 0.327E-04 0.416E-04
-.142E+02 -.249E+02 0.425E+02 0.148E+02 0.258E+02 -.450E+02 -.719E+00 -.853E+00 0.278E+01 0.132E-04 0.728E-04 -.115E-04
-.393E+02 -.287E+02 -.233E+02 0.413E+02 0.299E+02 0.255E+02 -.192E+01 -.838E+00 -.244E+01 -.385E-04 0.591E-04 -.250E-05
0.335E+02 -.670E+02 0.344E+02 -.348E+02 0.691E+02 -.351E+02 0.115E+01 -.245E+01 0.157E+01 0.429E-04 -.132E-03 0.188E-03
-----------------------------------------------------------------------------------------------
0.297E+02 -.197E+02 -.107E+02 -.711E-14 -.142E-13 0.156E-12 -.297E+02 0.197E+02 0.107E+02 0.254E-03 -.103E-03 0.216E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69795 2.26605 4.83547 -0.127715 -0.028546 0.026424
5.33474 4.76621 4.03214 -0.127005 -0.189635 0.055002
3.33643 3.72556 6.57220 -0.067956 0.588389 0.955183
3.45598 6.16454 5.69450 -0.158998 -0.068041 -0.329335
3.32619 2.35876 5.74000 0.062658 -1.230866 -0.758129
5.93021 3.25286 4.39329 -0.097489 0.116730 0.020140
2.82524 5.23467 6.92277 0.545907 -0.143549 -0.689071
5.03386 6.40593 4.23892 0.029232 0.054099 0.058873
3.30815 1.16041 6.62620 0.015665 0.133662 0.086917
2.16208 2.32461 4.82171 -0.140422 0.040299 -0.062585
6.61369 2.49790 3.28555 -0.234989 0.548914 -0.124293
6.91580 3.31196 5.50993 -0.033642 0.293457 0.079491
1.36904 5.25175 6.98980 -0.589816 0.176634 -0.135607
3.39991 5.62669 8.19916 0.264123 0.205692 0.511757
3.76018 7.67585 4.25924 0.768267 -0.519095 -0.583122
5.39962 6.84597 2.84180 -0.048503 0.005016 0.244233
5.92832 6.82509 5.34120 0.078645 0.367426 -0.150871
3.30345 7.03037 5.00667 -0.137964 -0.350586 0.794994
-----------------------------------------------------------------------------------
total drift: -0.016049 0.000657 -0.026838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.6228985737 eV
energy without entropy= -88.6487392338 energy(sigma->0) = -88.63151213
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.971 0.006 4.216
2 1.233 2.953 0.004 4.190
3 1.233 3.006 0.005 4.243
4 1.249 2.926 0.005 4.180
5 0.674 0.979 0.327 1.980
6 0.667 0.941 0.297 1.906
7 0.679 0.973 0.304 1.956
8 0.669 0.851 0.211 1.731
9 0.152 0.001 0.000 0.153
10 0.154 0.001 0.000 0.154
11 0.150 0.001 0.000 0.150
12 0.152 0.001 0.000 0.153
13 0.156 0.001 0.000 0.156
14 0.156 0.001 0.000 0.157
15 0.144 0.001 0.000 0.145
16 0.148 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.119 0.005 0.000 0.124
--------------------------------------------------
tot 9.12 15.61 1.16 25.89
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 160.803
User time (sec): 160.067
System time (sec): 0.736
Elapsed time (sec): 160.972
Maximum memory used (kb): 882308.
Average memory used (kb): N/A
Minor page faults: 158126
Major page faults: 0
Voluntary context switches: 2808