iterations/neb0_image06_iter282_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 09:40:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.256 0.487- 6 1.64 5 1.65
2 0.588 0.493 0.540- 6 1.66 8 1.67
3 0.247 0.354 0.630- 7 1.64 5 1.65
4 0.330 0.572 0.517- 7 1.64 8 1.76
5 0.323 0.227 0.557- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.608 0.342 0.474- 11 1.49 12 1.49 1 1.64 2 1.66
7 0.272 0.514 0.659- 14 1.48 13 1.49 4 1.64 3 1.64
8 0.494 0.611 0.467- 16 1.47 17 1.52 2 1.67 4 1.76
9 0.343 0.128 0.666- 5 1.48
10 0.239 0.173 0.446- 5 1.49
11 0.637 0.360 0.329- 6 1.49
12 0.719 0.275 0.548- 6 1.49
13 0.146 0.571 0.715- 7 1.49
14 0.379 0.548 0.755- 7 1.48
15 0.408 0.780 0.487-
16 0.471 0.605 0.323- 8 1.47
17 0.597 0.724 0.471- 8 1.52
18 0.342 0.742 0.459-
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)
0.468906440 0.256172060 0.486751920
0.587924070 0.493175280 0.539827700
0.246706720 0.353944120 0.630012930
0.329842000 0.572077940 0.517197540
0.322546400 0.226628020 0.557319290
0.608483180 0.341762860 0.474159180
0.271596160 0.513720020 0.659051420
0.494110730 0.610703420 0.467462630
0.342883110 0.127639390 0.665876880
0.239105030 0.172938780 0.446116190
0.636854750 0.359659970 0.329452670
0.718540700 0.274551210 0.548142370
0.145779140 0.571267510 0.714998830
0.379311890 0.548070520 0.754918570
0.408066610 0.780124400 0.487136720
0.471388500 0.604898170 0.322811350
0.596507920 0.723529750 0.470877030
0.341532770 0.741654760 0.458945180
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)
0.46890644 0.25617206 0.48675192
0.58792407 0.49317528 0.53982770
0.24670672 0.35394412 0.63001293
0.32984200 0.57207794 0.51719754
0.32254640 0.22662802 0.55731929
0.60848318 0.34176286 0.47415918
0.27159616 0.51372002 0.65905142
0.49411073 0.61070342 0.46746263
0.34288311 0.12763939 0.66587688
0.23910503 0.17293878 0.44611619
0.63685475 0.35965997 0.32945267
0.71854070 0.27455121 0.54814237
0.14577914 0.57126751 0.71499883
0.37931189 0.54807052 0.75491857
0.40806661 0.78012440 0.48713672
0.47138850 0.60489817 0.32281135
0.59650792 0.72352975 0.47087703
0.34153277 0.74165476 0.45894518
position of ions in cartesian coordinates (Angst):
4.68906440 2.56172060 4.86751920
5.87924070 4.93175280 5.39827700
2.46706720 3.53944120 6.30012930
3.29842000 5.72077940 5.17197540
3.22546400 2.26628020 5.57319290
6.08483180 3.41762860 4.74159180
2.71596160 5.13720020 6.59051420
4.94110730 6.10703420 4.67462630
3.42883110 1.27639390 6.65876880
2.39105030 1.72938780 4.46116190
6.36854750 3.59659970 3.29452670
7.18540700 2.74551210 5.48142370
1.45779140 5.71267510 7.14998830
3.79311890 5.48070520 7.54918570
4.08066610 7.80124400 4.87136720
4.71388500 6.04898170 3.22811350
5.96507920 7.23529750 4.70877030
3.41532770 7.41654760 4.58945180
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1344
Maximum index for augmentation-charges 4062 (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) : 0.3740598E+03 (-0.1431798E+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 = 1181.86987507
-Hartree energ DENC = -2975.26191942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68266461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00466980
eigenvalues EBANDS = -265.96033189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.05977616 eV
energy without entropy = 374.05510636 energy(sigma->0) = 374.05821956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3681890E+03 (-0.3557012E+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 = 1181.86987507
-Hartree energ DENC = -2975.26191942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68266461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145026
eigenvalues EBANDS = -634.14607352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.87081499 eV
energy without entropy = 5.86936473 energy(sigma->0) = 5.87033157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1002737E+03 (-0.9985404E+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 = 1181.86987507
-Hartree energ DENC = -2975.26191942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68266461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02741614
eigenvalues EBANDS = -734.44572658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.40287219 eV
energy without entropy = -94.43028833 energy(sigma->0) = -94.41201090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4669530E+01 (-0.4650438E+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 = 1181.86987507
-Hartree energ DENC = -2975.26191942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68266461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02527023
eigenvalues EBANDS = -739.11311104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.07240255 eV
energy without entropy = -99.09767279 energy(sigma->0) = -99.08082596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9524313E-01 (-0.9518766E-01)
number of electron 50.0000017 magnetization
augmentation part 2.6620798 magnetization
Broyden mixing:
rms(total) = 0.22165E+01 rms(broyden)= 0.22156E+01
rms(prec ) = 0.27196E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -2975.26191942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68266461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02526527
eigenvalues EBANDS = -739.20834921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.16764569 eV
energy without entropy = -99.19291096 energy(sigma->0) = -99.17606744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8369332E+01 (-0.2971552E+01)
number of electron 50.0000013 magnetization
augmentation part 2.0825280 magnetization
Broyden mixing:
rms(total) = 0.11548E+01 rms(broyden)= 0.11544E+01
rms(prec ) = 0.12878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
1.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3075.71311415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.27376985
PAW double counting = 3096.23614710 -3034.54110384
entropy T*S EENTRO = 0.01490769
eigenvalues EBANDS = -635.57394634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79831342 eV
energy without entropy = -90.81322112 energy(sigma->0) = -90.80328265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8203417E+00 (-0.1642144E+00)
number of electron 50.0000013 magnetization
augmentation part 2.0041439 magnetization
Broyden mixing:
rms(total) = 0.48105E+00 rms(broyden)= 0.48099E+00
rms(prec ) = 0.58780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
1.1087 1.4511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3100.92668027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23747095
PAW double counting = 4684.46076594 -4622.83178003
entropy T*S EENTRO = 0.01546282
eigenvalues EBANDS = -611.43823744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97797176 eV
energy without entropy = -89.99343459 energy(sigma->0) = -89.98312604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3862981E+00 (-0.5892056E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0277478 magnetization
Broyden mixing:
rms(total) = 0.15783E+00 rms(broyden)= 0.15781E+00
rms(prec ) = 0.22063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
2.1806 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3117.44314500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50239372
PAW double counting = 5440.26461781 -5378.62439351
entropy T*S EENTRO = 0.01629265
eigenvalues EBANDS = -595.81246561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59167367 eV
energy without entropy = -89.60796632 energy(sigma->0) = -89.59710455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8578404E-01 (-0.1217881E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0274333 magnetization
Broyden mixing:
rms(total) = 0.43623E-01 rms(broyden)= 0.43603E-01
rms(prec ) = 0.88537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
2.3792 1.0797 1.0797 1.5436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3133.79348781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47220584
PAW double counting = 5718.13984112 -5656.55194818
entropy T*S EENTRO = 0.01631077
eigenvalues EBANDS = -580.29383763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.50588963 eV
energy without entropy = -89.52220041 energy(sigma->0) = -89.51132656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1004941E-01 (-0.4072999E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0177188 magnetization
Broyden mixing:
rms(total) = 0.30661E-01 rms(broyden)= 0.30650E-01
rms(prec ) = 0.56169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
2.4933 2.4933 0.9613 1.1523 1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3142.85563195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82459988
PAW double counting = 5736.31092504 -5674.73400147
entropy T*S EENTRO = 0.01612966
eigenvalues EBANDS = -571.56288764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.49584022 eV
energy without entropy = -89.51196988 energy(sigma->0) = -89.50121678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4062019E-02 (-0.1236767E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0254099 magnetization
Broyden mixing:
rms(total) = 0.17573E-01 rms(broyden)= 0.17563E-01
rms(prec ) = 0.33519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
2.6509 2.2025 1.0559 1.0916 1.1235 1.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3145.18891575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77434166
PAW double counting = 5651.21004072 -5589.58907560
entropy T*S EENTRO = 0.01630222
eigenvalues EBANDS = -569.22762176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.49990224 eV
energy without entropy = -89.51620447 energy(sigma->0) = -89.50533632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1103004E-02 (-0.3045463E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0224411 magnetization
Broyden mixing:
rms(total) = 0.97544E-02 rms(broyden)= 0.97520E-02
rms(prec ) = 0.22658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
3.0820 2.5487 1.6433 0.9463 1.1480 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3147.55497222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87269318
PAW double counting = 5676.22611461 -5614.61168027
entropy T*S EENTRO = 0.01627897
eigenvalues EBANDS = -566.95446578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.50100525 eV
energy without entropy = -89.51728421 energy(sigma->0) = -89.50643157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4779673E-02 (-0.3229956E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0223034 magnetization
Broyden mixing:
rms(total) = 0.85954E-02 rms(broyden)= 0.85901E-02
rms(prec ) = 0.14188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6387
3.2426 2.3255 2.3255 0.9437 1.1374 1.1374 0.9988 0.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3149.62684882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88358929
PAW double counting = 5665.07430077 -5603.44692748
entropy T*S EENTRO = 0.01634302
eigenvalues EBANDS = -564.91126797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.50578492 eV
energy without entropy = -89.52212794 energy(sigma->0) = -89.51123259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1775663E-02 (-0.5716810E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0225414 magnetization
Broyden mixing:
rms(total) = 0.40414E-02 rms(broyden)= 0.40399E-02
rms(prec ) = 0.85092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7701
4.6098 2.5554 2.2957 0.9179 1.0471 1.1595 1.1595 1.0932 1.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3150.22282436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89752106
PAW double counting = 5669.95337796 -5608.32766362
entropy T*S EENTRO = 0.01636393
eigenvalues EBANDS = -564.32936181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.50756058 eV
energy without entropy = -89.52392451 energy(sigma->0) = -89.51301522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3206291E-02 (-0.7681992E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0215178 magnetization
Broyden mixing:
rms(total) = 0.33194E-02 rms(broyden)= 0.33156E-02
rms(prec ) = 0.55248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8151
5.5139 2.7433 2.1812 1.6114 1.1070 1.1070 0.9253 0.9253 1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3150.84172580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90128970
PAW double counting = 5672.09586527 -5610.47259225
entropy T*S EENTRO = 0.01631898
eigenvalues EBANDS = -563.71494903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51076687 eV
energy without entropy = -89.52708585 energy(sigma->0) = -89.51620653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1620105E-02 (-0.1347476E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0218631 magnetization
Broyden mixing:
rms(total) = 0.20421E-02 rms(broyden)= 0.20419E-02
rms(prec ) = 0.33619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9386
6.4838 2.9657 2.5002 1.9472 1.1012 1.1012 1.1290 1.1290 1.0812 0.9432
0.9432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3150.86512277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89350330
PAW double counting = 5671.60738316 -5609.98325900
entropy T*S EENTRO = 0.01634993
eigenvalues EBANDS = -563.68626786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51238698 eV
energy without entropy = -89.52873690 energy(sigma->0) = -89.51783695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.1248476E-02 (-0.2744393E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0223443 magnetization
Broyden mixing:
rms(total) = 0.18034E-02 rms(broyden)= 0.18016E-02
rms(prec ) = 0.24569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8996
6.7075 3.0938 2.3764 2.1625 1.0591 1.0591 0.9153 1.0843 1.1062 1.1062
1.0623 1.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3150.87778177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89042888
PAW double counting = 5672.05798722 -5610.43341112
entropy T*S EENTRO = 0.01637031
eigenvalues EBANDS = -563.67225523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51363545 eV
energy without entropy = -89.53000576 energy(sigma->0) = -89.51909222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2953979E-03 (-0.4864273E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0220186 magnetization
Broyden mixing:
rms(total) = 0.12100E-02 rms(broyden)= 0.12096E-02
rms(prec ) = 0.15854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9568
7.2773 3.7438 2.5915 2.1743 1.5995 1.0724 1.0724 1.0656 1.0656 1.0052
1.0052 0.8675 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3150.85722202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88966749
PAW double counting = 5671.93675805 -5610.31250486
entropy T*S EENTRO = 0.01633174
eigenvalues EBANDS = -563.69198752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51393085 eV
energy without entropy = -89.53026259 energy(sigma->0) = -89.51937477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1261103E-03 (-0.2486273E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0219767 magnetization
Broyden mixing:
rms(total) = 0.64420E-03 rms(broyden)= 0.64374E-03
rms(prec ) = 0.87066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9532
7.4789 4.0776 2.6469 2.1531 1.8086 1.1264 1.1264 0.9608 0.9608 0.9469
1.0431 1.0431 0.9857 0.9857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3150.85016875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88930294
PAW double counting = 5671.79900970 -5610.17459427
entropy T*S EENTRO = 0.01632871
eigenvalues EBANDS = -563.69896155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51405696 eV
energy without entropy = -89.53038567 energy(sigma->0) = -89.51949987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6754781E-04 (-0.1202401E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0219722 magnetization
Broyden mixing:
rms(total) = 0.30161E-03 rms(broyden)= 0.30115E-03
rms(prec ) = 0.43360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9883
7.7564 4.4813 2.6880 2.5203 1.7837 1.0898 1.0898 1.0500 1.0500 1.1462
1.1462 1.2361 0.8975 0.9444 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3150.84548213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88948690
PAW double counting = 5671.71632056 -5610.09205802
entropy T*S EENTRO = 0.01634047
eigenvalues EBANDS = -563.70375855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51412451 eV
energy without entropy = -89.53046498 energy(sigma->0) = -89.51957133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.4683256E-04 (-0.7419249E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0219528 magnetization
Broyden mixing:
rms(total) = 0.25591E-03 rms(broyden)= 0.25575E-03
rms(prec ) = 0.33801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9759
7.8356 4.6350 2.7153 2.7153 1.7594 1.7594 1.0384 1.0384 1.0576 1.0576
1.1193 1.1193 0.9204 0.9204 0.9617 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3150.83306327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88886580
PAW double counting = 5671.18705970 -5609.56262564
entropy T*S EENTRO = 0.01634993
eigenvalues EBANDS = -563.71578412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51417134 eV
energy without entropy = -89.53052127 energy(sigma->0) = -89.51962132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1394653E-04 (-0.3018027E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0220103 magnetization
Broyden mixing:
rms(total) = 0.23719E-03 rms(broyden)= 0.23712E-03
rms(prec ) = 0.30165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9622
7.8867 4.7641 2.7486 2.7486 2.0848 1.7255 1.1163 1.1163 1.1283 1.1283
1.0931 1.0931 1.0196 1.0196 0.8983 0.8983 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3150.82579241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88840996
PAW double counting = 5671.05119369 -5609.42650700
entropy T*S EENTRO = 0.01634705
eigenvalues EBANDS = -563.72286283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51418529 eV
energy without entropy = -89.53053234 energy(sigma->0) = -89.51963431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.4303569E-05 (-0.1198280E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0220103 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1181.86987507
-Hartree energ DENC = -3150.83275845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88880692
PAW double counting = 5671.21555586 -5609.59089864
entropy T*S EENTRO = 0.01634009
eigenvalues EBANDS = -563.71626163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51418959 eV
energy without entropy = -89.53052968 energy(sigma->0) = -89.51963629
--------------------------------------------------------------------------------------------------------
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 -79.7065 2 -79.5879 3 -79.7059 4 -79.4251 5 -93.1358
6 -93.1204 7 -93.0397 8 -93.4219 9 -39.5638 10 -39.6050
11 -39.6841 12 -39.7769 13 -39.8323 14 -39.5300 15 -41.2613
16 -39.6431 17 -39.6254 18 -41.4816
E-fermi : -5.6070 XC(G=0): -2.5517 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2484 2.00000
2 -23.7692 2.00000
3 -23.6017 2.00000
4 -23.0763 2.00000
5 -14.1404 2.00000
6 -13.3016 2.00000
7 -12.7985 2.00000
8 -11.3395 2.00000
9 -10.6024 2.00000
10 -10.0935 2.00000
11 -9.7718 2.00000
12 -9.3520 2.00000
13 -9.0670 2.00000
14 -8.6827 2.00000
15 -8.4981 2.00000
16 -8.3168 2.00000
17 -7.9496 2.00000
18 -7.7119 2.00000
19 -7.3237 2.00000
20 -7.0100 2.00000
21 -6.7275 2.00000
22 -6.4161 2.00000
23 -6.2747 2.00002
24 -6.0040 2.01678
25 -5.7654 1.97603
26 -0.2674 0.00000
27 0.0500 0.00000
28 0.4136 0.00000
29 0.5005 0.00000
30 0.7113 0.00000
31 1.0148 0.00000
32 1.3806 0.00000
33 1.5552 0.00000
34 1.6815 0.00000
35 1.7613 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2490 2.00000
2 -23.7695 2.00000
3 -23.6021 2.00000
4 -23.0768 2.00000
5 -14.1406 2.00000
6 -13.3019 2.00000
7 -12.7989 2.00000
8 -11.3396 2.00000
9 -10.6026 2.00000
10 -10.0937 2.00000
11 -9.7721 2.00000
12 -9.3507 2.00000
13 -9.0721 2.00000
14 -8.6838 2.00000
15 -8.4990 2.00000
16 -8.3143 2.00000
17 -7.9502 2.00000
18 -7.7127 2.00000
19 -7.3240 2.00000
20 -7.0116 2.00000
21 -6.7281 2.00000
22 -6.4172 2.00000
23 -6.2754 2.00002
24 -6.0045 2.01663
25 -5.7674 1.98101
26 -0.2573 0.00000
27 0.1042 0.00000
28 0.3876 0.00000
29 0.6491 0.00000
30 0.7183 0.00000
31 0.9732 0.00000
32 1.2151 0.00000
33 1.5924 0.00000
34 1.6915 0.00000
35 1.7252 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2489 2.00000
2 -23.7697 2.00000
3 -23.6022 2.00000
4 -23.0767 2.00000
5 -14.1382 2.00000
6 -13.3070 2.00000
7 -12.7994 2.00000
8 -11.3315 2.00000
9 -10.5978 2.00000
10 -10.1042 2.00000
11 -9.7726 2.00000
12 -9.3645 2.00000
13 -9.0659 2.00000
14 -8.6866 2.00000
15 -8.4875 2.00000
16 -8.3045 2.00000
17 -7.9545 2.00000
18 -7.7127 2.00000
19 -7.3262 2.00000
20 -7.0125 2.00000
21 -6.7250 2.00000
22 -6.4159 2.00000
23 -6.2824 2.00002
24 -6.0050 2.01651
25 -5.7690 1.98514
26 -0.2373 0.00000
27 0.1862 0.00000
28 0.4070 0.00000
29 0.5614 0.00000
30 0.8573 0.00000
31 0.9570 0.00000
32 1.0661 0.00000
33 1.2895 0.00000
34 1.7153 0.00000
35 1.8223 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2489 2.00000
2 -23.7696 2.00000
3 -23.6022 2.00000
4 -23.0768 2.00000
5 -14.1407 2.00000
6 -13.3018 2.00000
7 -12.7989 2.00000
8 -11.3399 2.00000
9 -10.6028 2.00000
10 -10.0937 2.00000
11 -9.7725 2.00000
12 -9.3524 2.00000
13 -9.0673 2.00000
14 -8.6835 2.00000
15 -8.4986 2.00000
16 -8.3171 2.00000
17 -7.9504 2.00000
18 -7.7127 2.00000
19 -7.3244 2.00000
20 -7.0111 2.00000
21 -6.7281 2.00000
22 -6.4153 2.00000
23 -6.2766 2.00002
24 -6.0050 2.01652
25 -5.7671 1.98043
26 -0.2663 0.00000
27 0.0922 0.00000
28 0.5105 0.00000
29 0.5252 0.00000
30 0.6703 0.00000
31 0.8718 0.00000
32 1.3333 0.00000
33 1.4904 0.00000
34 1.6335 0.00000
35 1.8382 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2488 2.00000
2 -23.7696 2.00000
3 -23.6023 2.00000
4 -23.0767 2.00000
5 -14.1381 2.00000
6 -13.3070 2.00000
7 -12.7993 2.00000
8 -11.3313 2.00000
9 -10.5977 2.00000
10 -10.1040 2.00000
11 -9.7725 2.00000
12 -9.3628 2.00000
13 -9.0705 2.00000
14 -8.6871 2.00000
15 -8.4877 2.00000
16 -8.3018 2.00000
17 -7.9545 2.00000
18 -7.7125 2.00000
19 -7.3257 2.00000
20 -7.0128 2.00000
21 -6.7249 2.00000
22 -6.4164 2.00000
23 -6.2827 2.00002
24 -6.0050 2.01650
25 -5.7699 1.98729
26 -0.2367 0.00000
27 0.3032 0.00000
28 0.3688 0.00000
29 0.6810 0.00000
30 0.7838 0.00000
31 1.0147 0.00000
32 1.2073 0.00000
33 1.3200 0.00000
34 1.4198 0.00000
35 1.6751 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2487 2.00000
2 -23.7697 2.00000
3 -23.6022 2.00000
4 -23.0767 2.00000
5 -14.1382 2.00000
6 -13.3069 2.00000
7 -12.7993 2.00000
8 -11.3315 2.00000
9 -10.5979 2.00000
10 -10.1041 2.00000
11 -9.7728 2.00000
12 -9.3645 2.00000
13 -9.0658 2.00000
14 -8.6866 2.00000
15 -8.4875 2.00000
16 -8.3042 2.00000
17 -7.9545 2.00000
18 -7.7125 2.00000
19 -7.3261 2.00000
20 -7.0125 2.00000
21 -6.7249 2.00000
22 -6.4146 2.00000
23 -6.2836 2.00002
24 -6.0055 2.01638
25 -5.7697 1.98677
26 -0.2515 0.00000
27 0.2325 0.00000
28 0.5387 0.00000
29 0.5678 0.00000
30 0.8180 0.00000
31 0.9144 0.00000
32 1.0908 0.00000
33 1.2551 0.00000
34 1.5778 0.00000
35 1.6356 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2489 2.00000
2 -23.7695 2.00000
3 -23.6021 2.00000
4 -23.0768 2.00000
5 -14.1406 2.00000
6 -13.3019 2.00000
7 -12.7988 2.00000
8 -11.3396 2.00000
9 -10.6025 2.00000
10 -10.0935 2.00000
11 -9.7724 2.00000
12 -9.3507 2.00000
13 -9.0721 2.00000
14 -8.6838 2.00000
15 -8.4990 2.00000
16 -8.3143 2.00000
17 -7.9501 2.00000
18 -7.7124 2.00000
19 -7.3239 2.00000
20 -7.0115 2.00000
21 -6.7281 2.00000
22 -6.4157 2.00000
23 -6.2764 2.00002
24 -6.0051 2.01648
25 -5.7681 1.98283
26 -0.2704 0.00000
27 0.1270 0.00000
28 0.4636 0.00000
29 0.6756 0.00000
30 0.7724 0.00000
31 0.9305 0.00000
32 1.2933 0.00000
33 1.4113 0.00000
34 1.5353 0.00000
35 1.6658 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2485 2.00000
2 -23.7692 2.00000
3 -23.6018 2.00000
4 -23.0764 2.00000
5 -14.1379 2.00000
6 -13.3068 2.00000
7 -12.7992 2.00000
8 -11.3309 2.00000
9 -10.5972 2.00000
10 -10.1036 2.00000
11 -9.7724 2.00000
12 -9.3624 2.00000
13 -9.0703 2.00000
14 -8.6867 2.00000
15 -8.4874 2.00000
16 -8.3010 2.00000
17 -7.9540 2.00000
18 -7.7118 2.00000
19 -7.3251 2.00000
20 -7.0123 2.00000
21 -6.7244 2.00000
22 -6.4145 2.00000
23 -6.2828 2.00002
24 -6.0048 2.01657
25 -5.7701 1.98795
26 -0.2572 0.00000
27 0.3212 0.00000
28 0.4466 0.00000
29 0.6986 0.00000
30 0.8602 0.00000
31 0.9874 0.00000
32 1.2609 0.00000
33 1.3650 0.00000
34 1.4583 0.00000
35 1.4880 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
13.684 -16.767 -0.028 -0.028 0.001 0.035 0.036 -0.001
-16.767 20.574 0.035 0.036 -0.001 -0.045 -0.046 0.002
-0.028 0.035 -10.255 0.007 -0.051 12.668 -0.009 0.068
-0.028 0.036 0.007 -10.240 0.043 -0.009 12.648 -0.058
0.001 -0.001 -0.051 0.043 -10.362 0.068 -0.058 12.812
0.035 -0.045 12.668 -0.009 0.068 -15.569 0.012 -0.092
0.036 -0.046 -0.009 12.648 -0.058 0.012 -15.542 0.077
-0.001 0.002 0.068 -0.058 12.812 -0.092 0.077 -15.763
total augmentation occupancy for first ion, spin component: 1
3.009 0.573 0.096 0.093 -0.004 0.039 0.038 -0.002
0.573 0.139 0.091 0.092 -0.005 0.018 0.017 -0.001
0.096 0.091 2.270 -0.029 0.115 0.281 -0.012 0.072
0.093 0.092 -0.029 2.254 -0.071 -0.013 0.264 -0.056
-0.004 -0.005 0.115 -0.071 2.483 0.073 -0.056 0.430
0.039 0.018 0.281 -0.013 0.073 0.040 -0.004 0.021
0.038 0.017 -0.012 0.264 -0.056 -0.004 0.036 -0.016
-0.002 -0.001 0.072 -0.056 0.430 0.021 -0.016 0.082
------------------------ 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 680.52957 1122.71295 -621.37481 41.65334 -33.03681 -486.14442
Hartree 1269.17399 1607.21159 274.46037 20.93987 -32.25897 -317.22468
E(xc) -203.96516 -203.72635 -204.94247 0.00901 0.01728 -0.37922
Local -2519.47237 -3293.76646 -246.76068 -61.32629 69.23569 790.82986
n-local 16.18058 13.49148 17.21018 0.99896 -0.57776 0.16892
augment 6.72452 7.20096 7.63443 -0.15721 -0.18529 0.38069
Kinetic 736.28675 741.28674 763.98826 -3.43213 -4.82075 13.14965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0090528 1.9439736 -2.2516703 -1.3144503 -1.6266207 0.7807941
in kB -11.2297456 3.1145904 -3.6075751 -2.1059825 -2.6061348 1.2509707
external PRESSURE = -3.9075768 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.179E+03 0.911E+02 0.473E+02 -.190E+03 -.103E+03 -.577E+00 0.115E+02 0.119E+02 0.158E-04 -.139E-03 0.963E-04
-.202E+03 -.715E+02 -.949E+02 0.216E+03 0.786E+02 0.119E+03 -.145E+02 -.744E+01 -.246E+02 -.174E-03 0.135E-05 -.484E-03
0.188E+03 0.853E+02 -.115E+03 -.207E+03 -.921E+02 0.123E+03 0.196E+02 0.656E+01 -.760E+01 0.345E-03 -.823E-04 0.166E-03
0.134E+03 -.126E+03 0.879E+02 -.146E+03 0.130E+03 -.109E+03 0.133E+02 -.378E+01 0.209E+02 0.490E-03 0.186E-03 0.376E-03
0.783E+02 0.162E+03 -.376E+01 -.797E+02 -.166E+03 0.419E+01 0.149E+01 0.406E+01 -.508E+00 -.407E-04 -.365E-03 0.596E-04
-.169E+03 0.776E+02 0.660E+02 0.172E+03 -.775E+02 -.676E+02 -.243E+01 0.853E-01 0.178E+01 0.273E-03 -.132E-03 -.184E-03
0.934E+02 -.892E+02 -.160E+03 -.911E+02 0.913E+02 0.162E+03 -.205E+01 -.222E+01 -.199E+01 -.634E-04 0.488E-04 0.647E-03
-.569E+02 -.146E+03 0.821E+02 0.628E+02 0.145E+03 -.898E+02 -.625E+01 0.565E+00 0.763E+01 0.278E-03 0.319E-03 -.311E-03
0.163E+01 0.410E+02 -.350E+02 -.117E+01 -.433E+02 0.374E+02 -.430E+00 0.211E+01 -.235E+01 -.810E-06 -.348E-04 -.517E-05
0.331E+02 0.293E+02 0.334E+02 -.349E+02 -.304E+02 -.356E+02 0.174E+01 0.115E+01 0.239E+01 0.320E-04 -.403E-04 0.586E-05
-.256E+02 0.521E+01 0.513E+02 0.262E+02 -.494E+01 -.544E+02 -.591E+00 -.399E+00 0.311E+01 0.178E-04 -.808E-05 -.184E-04
-.432E+02 0.258E+02 -.161E+02 0.455E+02 -.273E+02 0.177E+02 -.238E+01 0.144E+01 -.160E+01 0.199E-05 0.122E-04 -.146E-04
0.407E+02 -.233E+02 -.281E+02 -.434E+02 0.245E+02 0.290E+02 0.263E+01 -.120E+01 -.129E+01 0.189E-04 0.378E-05 0.683E-04
-.169E+02 -.187E+02 -.526E+02 0.193E+02 0.191E+02 0.550E+02 -.231E+01 -.794E+00 -.201E+01 -.112E-04 0.171E-04 0.489E-04
-.942E+01 -.472E+02 -.186E+01 0.113E+02 0.502E+02 0.264E+01 -.307E+01 -.249E+01 -.156E+01 0.434E-04 0.585E-04 -.241E-04
-.178E+01 -.140E+02 0.572E+02 0.129E+01 0.136E+02 -.609E+02 0.525E+00 0.516E-01 0.324E+01 0.476E-04 0.414E-04 -.156E-04
-.341E+02 -.404E+02 0.693E+01 0.356E+02 0.424E+02 -.630E+01 -.208E+01 -.205E+01 0.116E+00 -.770E-04 0.132E-04 -.504E-04
0.303E+02 -.372E+02 0.228E+02 -.331E+02 0.368E+02 -.239E+02 0.382E+01 0.182E+01 0.137E+01 0.785E-04 0.132E-03 -.415E-04
-----------------------------------------------------------------------------------------------
-.636E+01 -.898E+01 -.894E+01 0.497E-13 0.000E+00 0.711E-14 0.637E+01 0.894E+01 0.894E+01 0.128E-02 0.312E-04 0.321E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68906 2.56172 4.86752 -0.169945 0.111681 0.235219
5.87924 4.93175 5.39828 -0.210579 -0.342662 -0.416394
2.46707 3.53944 6.30013 0.127768 -0.216983 0.126480
3.29842 5.72078 5.17198 1.092564 -0.005886 -0.013336
3.22546 2.26628 5.57319 0.069066 -0.289584 -0.079658
6.08483 3.41763 4.74159 -0.084851 0.126898 0.198074
2.71596 5.13720 6.59051 0.313215 -0.133502 0.170046
4.94111 6.10703 4.67463 -0.395059 -0.332099 -0.078883
3.42883 1.27639 6.65877 0.025560 -0.140915 0.022611
2.39105 1.72939 4.46116 -0.113773 0.098585 0.135028
6.36855 3.59660 3.29453 0.079375 -0.124910 -0.067070
7.18541 2.74551 5.48142 -0.039316 -0.007457 -0.011871
1.45779 5.71268 7.14999 -0.057158 -0.006584 -0.441610
3.79312 5.48071 7.54919 0.088524 -0.318401 0.394365
4.08067 7.80124 4.87137 -1.169836 0.556215 -0.782656
4.71389 6.04898 3.22811 0.036517 -0.342764 -0.459846
5.96508 7.23530 4.70877 -0.611331 -0.029276 0.742088
3.41533 7.41655 4.58945 1.019258 1.397644 0.327416
-----------------------------------------------------------------------------------
total drift: 0.006580 -0.034611 0.000046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.5141895931 eV
energy without entropy= -89.5305296801 energy(sigma->0) = -89.51963629
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.973 0.005 4.213
2 1.249 2.937 0.007 4.192
3 1.239 2.965 0.005 4.210
4 1.249 2.932 0.006 4.188
5 0.671 0.947 0.301 1.920
6 0.676 0.956 0.300 1.932
7 0.674 0.971 0.307 1.952
8 0.666 0.909 0.273 1.848
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.154 0.001 0.000 0.155
16 0.155 0.001 0.000 0.156
17 0.147 0.001 0.000 0.148
18 0.141 0.002 0.000 0.143
--------------------------------------------------
tot 9.17 15.60 1.20 25.97
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 160.599
User time (sec): 159.631
System time (sec): 0.968
Elapsed time (sec): 160.799
Maximum memory used (kb): 885724.
Average memory used (kb): N/A
Minor page faults: 180522
Major page faults: 0
Voluntary context switches: 3179