iterations/neb0_image05_iter29_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 21:49:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.226 0.483- 5 1.64 6 1.65
2 0.538 0.475 0.399- 6 1.68 8 1.70
3 0.332 0.376 0.661- 7 1.63 5 1.66
4 0.341 0.624 0.572- 18 1.09 7 1.62
5 0.333 0.235 0.574- 10 1.49 9 1.50 1 1.64 3 1.66
6 0.595 0.323 0.438- 12 1.51 11 1.52 1 1.65 2 1.68
7 0.283 0.529 0.689- 14 1.46 13 1.46 4 1.62 3 1.63
8 0.506 0.640 0.421- 17 1.47 16 1.49 2 1.70
9 0.331 0.114 0.663- 5 1.50
10 0.216 0.232 0.481- 5 1.49
11 0.664 0.244 0.328- 6 1.52
12 0.693 0.329 0.553- 6 1.51
13 0.137 0.521 0.702- 7 1.46
14 0.339 0.559 0.821- 7 1.46
15 0.368 0.773 0.424-
16 0.543 0.685 0.284- 8 1.49
17 0.591 0.680 0.533- 8 1.47
18 0.330 0.709 0.505- 4 1.09
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)
0.469456780 0.225735610 0.483450900
0.538063070 0.475315450 0.398688070
0.332428810 0.376128700 0.660580200
0.340713940 0.623714990 0.571872740
0.332552800 0.234571540 0.573977030
0.595322200 0.322627030 0.438370990
0.282873670 0.529149400 0.689494530
0.505669750 0.640391640 0.420851420
0.330797140 0.113663220 0.662827230
0.215903380 0.232392700 0.481116970
0.664140070 0.244221230 0.327889680
0.693419510 0.329245730 0.552708970
0.137366910 0.520582560 0.701905540
0.339143810 0.558832240 0.820730220
0.367556980 0.772831350 0.423887350
0.542903790 0.684623690 0.283819440
0.591290500 0.679621790 0.533475510
0.330483000 0.708869070 0.505411220
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)
0.46945678 0.22573561 0.48345090
0.53806307 0.47531545 0.39868807
0.33242881 0.37612870 0.66058020
0.34071394 0.62371499 0.57187274
0.33255280 0.23457154 0.57397703
0.59532220 0.32262703 0.43837099
0.28287367 0.52914940 0.68949453
0.50566975 0.64039164 0.42085142
0.33079714 0.11366322 0.66282723
0.21590338 0.23239270 0.48111697
0.66414007 0.24422123 0.32788968
0.69341951 0.32924573 0.55270897
0.13736691 0.52058256 0.70190554
0.33914381 0.55883224 0.82073022
0.36755698 0.77283135 0.42388735
0.54290379 0.68462369 0.28381944
0.59129050 0.67962179 0.53347551
0.33048300 0.70886907 0.50541122
position of ions in cartesian coordinates (Angst):
4.69456780 2.25735610 4.83450900
5.38063070 4.75315450 3.98688070
3.32428810 3.76128700 6.60580200
3.40713940 6.23714990 5.71872740
3.32552800 2.34571540 5.73977030
5.95322200 3.22627030 4.38370990
2.82873670 5.29149400 6.89494530
5.05669750 6.40391640 4.20851420
3.30797140 1.13663220 6.62827230
2.15903380 2.32392700 4.81116970
6.64140070 2.44221230 3.27889680
6.93419510 3.29245730 5.52708970
1.37366910 5.20582560 7.01905540
3.39143810 5.58832240 8.20730220
3.67556980 7.72831350 4.23887350
5.42903790 6.84623690 2.83819440
5.91290500 6.79621790 5.33475510
3.30483000 7.08869070 5.05411220
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4060 (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) : 0.3679997E+03 (-0.1429038E+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 = 1049.06460662
-Hartree energ DENC = -2847.44882943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19822852
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00495335
eigenvalues EBANDS = -266.53420750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.99966285 eV
energy without entropy = 368.00461621 energy(sigma->0) = 368.00131397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3635574E+03 (-0.3524434E+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 = 1049.06460662
-Hartree energ DENC = -2847.44882943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19822852
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00370865
eigenvalues EBANDS = -630.10027675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.44225561 eV
energy without entropy = 4.43854696 energy(sigma->0) = 4.44101939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9755904E+02 (-0.9713954E+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 = 1049.06460662
-Hartree energ DENC = -2847.44882943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19822852
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01234826
eigenvalues EBANDS = -727.66795812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.11678615 eV
energy without entropy = -93.12913441 energy(sigma->0) = -93.12090224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4778023E+01 (-0.4762717E+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 = 1049.06460662
-Hartree energ DENC = -2847.44882943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19822852
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160435
eigenvalues EBANDS = -732.44523763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.89480958 eV
energy without entropy = -97.90641393 energy(sigma->0) = -97.89867770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1003481E+00 (-0.1003036E+00)
number of electron 49.9999997 magnetization
augmentation part 2.6742646 magnetization
Broyden mixing:
rms(total) = 0.21803E+01 rms(broyden)= 0.21794E+01
rms(prec ) = 0.26906E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -2847.44882943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19822852
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160333
eigenvalues EBANDS = -732.54558469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.99515766 eV
energy without entropy = -98.00676099 energy(sigma->0) = -97.99902544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8408875E+01 (-0.3051633E+01)
number of electron 49.9999999 magnetization
augmentation part 2.0940877 magnetization
Broyden mixing:
rms(total) = 0.11251E+01 rms(broyden)= 0.11247E+01
rms(prec ) = 0.12561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -2948.35038641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.76398060
PAW double counting = 3033.41533697 -2971.73753632
entropy T*S EENTRO = 0.01857316
eigenvalues EBANDS = -628.39600892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58628310 eV
energy without entropy = -89.60485626 energy(sigma->0) = -89.59247415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7773424E+00 (-0.1683660E+00)
number of electron 49.9999999 magnetization
augmentation part 2.0148662 magnetization
Broyden mixing:
rms(total) = 0.47543E+00 rms(broyden)= 0.47538E+00
rms(prec ) = 0.58254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
1.1070 1.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -2971.10499226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.60924692
PAW double counting = 4502.87715938 -4441.26540304
entropy T*S EENTRO = 0.02699461
eigenvalues EBANDS = -606.65170406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.80894065 eV
energy without entropy = -88.83593526 energy(sigma->0) = -88.81793885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3727002E+00 (-0.6181745E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0354988 magnetization
Broyden mixing:
rms(total) = 0.16923E+00 rms(broyden)= 0.16919E+00
rms(prec ) = 0.23279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
2.0650 1.0840 1.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -2986.22163629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81611785
PAW double counting = 5175.16782798 -5113.55272362
entropy T*S EENTRO = 0.02732026
eigenvalues EBANDS = -592.37290449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.43624049 eV
energy without entropy = -88.46356075 energy(sigma->0) = -88.44534725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8321937E-01 (-0.1180545E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0367063 magnetization
Broyden mixing:
rms(total) = 0.58488E-01 rms(broyden)= 0.58437E-01
rms(prec ) = 0.10740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
2.2690 1.1094 1.1094 0.8355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3000.59662981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69099792
PAW double counting = 5408.32721545 -5346.76394525
entropy T*S EENTRO = 0.02734156
eigenvalues EBANDS = -578.73775884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35302113 eV
energy without entropy = -88.38036269 energy(sigma->0) = -88.36213498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1415275E-01 (-0.3313743E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0305085 magnetization
Broyden mixing:
rms(total) = 0.35742E-01 rms(broyden)= 0.35725E-01
rms(prec ) = 0.70354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
2.2595 1.4850 0.9673 0.9673 0.7930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3006.46869374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97719063
PAW double counting = 5466.04195528 -5404.49272462
entropy T*S EENTRO = 0.02662361
eigenvalues EBANDS = -573.12297735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.33886838 eV
energy without entropy = -88.36549199 energy(sigma->0) = -88.34774291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1292201E-02 (-0.1276206E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0298645 magnetization
Broyden mixing:
rms(total) = 0.20257E-01 rms(broyden)= 0.20249E-01
rms(prec ) = 0.47494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
2.3127 2.3127 1.0495 1.0495 0.7815 0.7815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3009.96658059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07175155
PAW double counting = 5447.51247278 -5385.95229780
entropy T*S EENTRO = 0.02658157
eigenvalues EBANDS = -569.72926151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.33757618 eV
energy without entropy = -88.36415775 energy(sigma->0) = -88.34643670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.2591413E-02 (-0.4915961E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0314481 magnetization
Broyden mixing:
rms(total) = 0.13675E-01 rms(broyden)= 0.13673E-01
rms(prec ) = 0.30401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
2.5063 2.5063 1.0810 1.0810 0.8672 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3013.63800130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15695008
PAW double counting = 5426.63534091 -5365.05839078
entropy T*S EENTRO = 0.02647153
eigenvalues EBANDS = -566.16229584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34016759 eV
energy without entropy = -88.36663911 energy(sigma->0) = -88.34899143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3659038E-02 (-0.1945986E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0308849 magnetization
Broyden mixing:
rms(total) = 0.81009E-02 rms(broyden)= 0.80978E-02
rms(prec ) = 0.18223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5715
3.4284 2.4824 1.9472 1.0140 1.0140 0.9650 0.8603 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3015.97743611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19926671
PAW double counting = 5419.07709731 -5357.49134556
entropy T*S EENTRO = 0.02646770
eigenvalues EBANDS = -563.87763449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34382663 eV
energy without entropy = -88.37029433 energy(sigma->0) = -88.35264919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4502640E-02 (-0.2124485E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0304984 magnetization
Broyden mixing:
rms(total) = 0.95849E-02 rms(broyden)= 0.95805E-02
rms(prec ) = 0.14135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
3.4056 2.5833 1.7135 1.0508 1.0508 1.0912 1.0912 0.8087 0.8087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3017.65003218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21907009
PAW double counting = 5420.85690914 -5359.26535242
entropy T*S EENTRO = 0.02634916
eigenvalues EBANDS = -562.23503088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34832927 eV
energy without entropy = -88.37467843 energy(sigma->0) = -88.35711232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1771130E-02 (-0.1079380E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0311137 magnetization
Broyden mixing:
rms(total) = 0.41803E-02 rms(broyden)= 0.41746E-02
rms(prec ) = 0.73640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
4.3240 2.6069 2.1576 1.1896 1.1896 1.0261 1.0261 0.7882 0.7882 0.8252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3017.85202177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21170867
PAW double counting = 5416.03445127 -5354.44148216
entropy T*S EENTRO = 0.02634023
eigenvalues EBANDS = -562.02885445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35010040 eV
energy without entropy = -88.37644063 energy(sigma->0) = -88.35888047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1666992E-02 (-0.5151913E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0307336 magnetization
Broyden mixing:
rms(total) = 0.40701E-02 rms(broyden)= 0.40686E-02
rms(prec ) = 0.60596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6768
5.4492 2.6591 2.3171 1.6086 0.9440 0.9440 1.0356 1.0356 0.8862 0.7829
0.7829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3018.22809744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21825706
PAW double counting = 5419.18460811 -5357.59300756
entropy T*S EENTRO = 0.02629970
eigenvalues EBANDS = -561.65958508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35176739 eV
energy without entropy = -88.37806709 energy(sigma->0) = -88.36053395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.1082326E-02 (-0.1848554E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0303651 magnetization
Broyden mixing:
rms(total) = 0.21796E-02 rms(broyden)= 0.21786E-02
rms(prec ) = 0.33653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6829
5.8848 2.7872 2.3446 1.2845 1.2074 1.1165 1.1165 0.9430 0.7980 0.7980
0.9574 0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3018.37347738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21828708
PAW double counting = 5419.45815150 -5357.86754149
entropy T*S EENTRO = 0.02628586
eigenvalues EBANDS = -561.51431309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35284972 eV
energy without entropy = -88.37913558 energy(sigma->0) = -88.36161167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 729
total energy-change (2. order) :-0.7436954E-03 (-0.1928301E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0305855 magnetization
Broyden mixing:
rms(total) = 0.17891E-02 rms(broyden)= 0.17870E-02
rms(prec ) = 0.25741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7509
6.5991 3.0802 2.3070 2.1817 0.9977 0.9977 1.0779 1.0779 1.1247 0.8241
0.8241 0.8346 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3018.34692576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21445046
PAW double counting = 5419.02512019 -5357.43400296
entropy T*S EENTRO = 0.02628978
eigenvalues EBANDS = -561.53828293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35359341 eV
energy without entropy = -88.37988319 energy(sigma->0) = -88.36235667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.3903319E-03 (-0.4472930E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0307056 magnetization
Broyden mixing:
rms(total) = 0.96943E-03 rms(broyden)= 0.96911E-03
rms(prec ) = 0.13605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8291
7.2878 3.6028 2.4474 2.4474 1.4209 0.9556 0.9556 1.0462 1.0462 0.9719
0.9719 0.8693 0.7920 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3018.31507482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21159280
PAW double counting = 5417.98808808 -5356.39685968
entropy T*S EENTRO = 0.02627626
eigenvalues EBANDS = -561.56776420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35398374 eV
energy without entropy = -88.38026000 energy(sigma->0) = -88.36274250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1846310E-03 (-0.3741571E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0307172 magnetization
Broyden mixing:
rms(total) = 0.51684E-03 rms(broyden)= 0.51599E-03
rms(prec ) = 0.70104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8256
7.4943 3.9633 2.6176 2.3090 1.6605 0.9907 0.9907 1.0473 1.0473 0.9337
0.9337 0.9081 0.9081 0.7897 0.7897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3018.30533093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21118924
PAW double counting = 5418.09569165 -5356.50447562
entropy T*S EENTRO = 0.02626555
eigenvalues EBANDS = -561.57726607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35416837 eV
energy without entropy = -88.38043393 energy(sigma->0) = -88.36292356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.6123074E-04 (-0.5292258E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0306109 magnetization
Broyden mixing:
rms(total) = 0.22899E-03 rms(broyden)= 0.22879E-03
rms(prec ) = 0.33669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8933
7.6934 4.4396 2.6118 2.6118 2.0419 1.5008 0.9577 0.9577 0.9815 0.9815
1.0772 1.0772 0.7952 0.7952 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3018.31947584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21240883
PAW double counting = 5418.79294330 -5357.20202014
entropy T*S EENTRO = 0.02626753
eigenvalues EBANDS = -561.56411110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35422960 eV
energy without entropy = -88.38049713 energy(sigma->0) = -88.36298545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.4606912E-04 (-0.6360305E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0305544 magnetization
Broyden mixing:
rms(total) = 0.22394E-03 rms(broyden)= 0.22384E-03
rms(prec ) = 0.29011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8704
7.7678 4.7010 2.8457 2.3873 2.1185 1.4682 0.9742 0.9742 1.1078 1.1078
0.9612 0.9612 0.9754 0.9754 0.8790 0.7959 0.7959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3018.31941115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21261026
PAW double counting = 5418.91535581 -5357.32452644
entropy T*S EENTRO = 0.02626709
eigenvalues EBANDS = -561.56432907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35427567 eV
energy without entropy = -88.38054277 energy(sigma->0) = -88.36303137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6728681E-05 (-0.1051729E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0305544 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06460662
-Hartree energ DENC = -3018.31522441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21239955
PAW double counting = 5418.77564300 -5357.18475159
entropy T*S EENTRO = 0.02626613
eigenvalues EBANDS = -561.56837290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35428240 eV
energy without entropy = -88.38054853 energy(sigma->0) = -88.36303778
--------------------------------------------------------------------------------------------------------
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 -79.5154 2 -79.6490 3 -79.5077 4 -79.9852 5 -93.0657
6 -93.2244 7 -92.9445 8 -93.8105 9 -39.5928 10 -39.5191
11 -39.5742 12 -39.4660 13 -39.6910 14 -39.5711 15 -39.4116
16 -39.8576 17 -40.0859 18 -42.6545
E-fermi : -5.6241 XC(G=0): -2.6097 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2457 2.00000
2 -23.8414 2.00000
3 -23.4608 2.00000
4 -23.1315 2.00000
5 -14.5294 2.00000
6 -13.4578 2.00000
7 -13.1000 2.00000
8 -11.5176 2.00000
9 -10.4636 2.00000
10 -9.9842 2.00000
11 -9.2785 2.00000
12 -9.2288 2.00000
13 -9.0144 2.00000
14 -8.7780 2.00000
15 -8.3877 2.00000
16 -8.1529 2.00000
17 -7.9048 2.00000
18 -7.3205 2.00000
19 -7.1286 2.00000
20 -7.0364 2.00000
21 -6.9324 2.00000
22 -6.2470 2.00010
23 -6.0552 2.00937
24 -5.7924 1.99981
25 -5.7809 1.97176
26 -1.2296 -0.00000
27 -0.0049 0.00000
28 0.5126 0.00000
29 0.5740 0.00000
30 0.6441 0.00000
31 1.0733 0.00000
32 1.2923 0.00000
33 1.5148 0.00000
34 1.6085 0.00000
35 1.6611 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2460 2.00000
2 -23.8420 2.00000
3 -23.4612 2.00000
4 -23.1320 2.00000
5 -14.5295 2.00000
6 -13.4581 2.00000
7 -13.1003 2.00000
8 -11.5182 2.00000
9 -10.4623 2.00000
10 -9.9854 2.00000
11 -9.2790 2.00000
12 -9.2300 2.00000
13 -9.0148 2.00000
14 -8.7775 2.00000
15 -8.3880 2.00000
16 -8.1533 2.00000
17 -7.9064 2.00000
18 -7.3213 2.00000
19 -7.1295 2.00000
20 -7.0376 2.00000
21 -6.9336 2.00000
22 -6.2484 2.00009
23 -6.0510 2.01011
24 -5.7989 2.01319
25 -5.7820 1.97451
26 -1.2211 -0.00000
27 0.1061 0.00000
28 0.5188 0.00000
29 0.5933 0.00000
30 0.6670 0.00000
31 0.9686 0.00000
32 1.0706 0.00000
33 1.3890 0.00000
34 1.5458 0.00000
35 1.6793 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2461 2.00000
2 -23.8419 2.00000
3 -23.4613 2.00000
4 -23.1321 2.00000
5 -14.5285 2.00000
6 -13.4597 2.00000
7 -13.1013 2.00000
8 -11.5165 2.00000
9 -10.4585 2.00000
10 -9.9841 2.00000
11 -9.2822 2.00000
12 -9.2389 2.00000
13 -9.0137 2.00000
14 -8.7781 2.00000
15 -8.3887 2.00000
16 -8.1565 2.00000
17 -7.9035 2.00000
18 -7.3206 2.00000
19 -7.1218 2.00000
20 -7.0303 2.00000
21 -6.9296 2.00000
22 -6.2436 2.00011
23 -6.0620 2.00827
24 -5.8018 2.01866
25 -5.7841 1.98013
26 -1.2142 -0.00000
27 0.0079 0.00000
28 0.4377 0.00000
29 0.5874 0.00000
30 0.9827 0.00000
31 1.0468 0.00000
32 1.1296 0.00000
33 1.2681 0.00000
34 1.4453 0.00000
35 1.6190 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2461 2.00000
2 -23.8419 2.00000
3 -23.4613 2.00000
4 -23.1319 2.00000
5 -14.5296 2.00000
6 -13.4580 2.00000
7 -13.1002 2.00000
8 -11.5181 2.00000
9 -10.4634 2.00000
10 -9.9847 2.00000
11 -9.2792 2.00000
12 -9.2290 2.00000
13 -9.0162 2.00000
14 -8.7784 2.00000
15 -8.3869 2.00000
16 -8.1540 2.00000
17 -7.9058 2.00000
18 -7.3211 2.00000
19 -7.1300 2.00000
20 -7.0372 2.00000
21 -6.9326 2.00000
22 -6.2482 2.00009
23 -6.0570 2.00908
24 -5.7940 2.00329
25 -5.7792 1.96703
26 -1.2281 -0.00000
27 0.0691 0.00000
28 0.4929 0.00000
29 0.5858 0.00000
30 0.7847 0.00000
31 0.8984 0.00000
32 1.2394 0.00000
33 1.2971 0.00000
34 1.6267 0.00000
35 1.7218 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2461 2.00000
2 -23.8419 2.00000
3 -23.4612 2.00000
4 -23.1320 2.00000
5 -14.5284 2.00000
6 -13.4597 2.00000
7 -13.1013 2.00000
8 -11.5167 2.00000
9 -10.4570 2.00000
10 -9.9846 2.00000
11 -9.2819 2.00000
12 -9.2400 2.00000
13 -9.0136 2.00000
14 -8.7771 2.00000
15 -8.3886 2.00000
16 -8.1563 2.00000
17 -7.9044 2.00000
18 -7.3204 2.00000
19 -7.1220 2.00000
20 -7.0305 2.00000
21 -6.9300 2.00000
22 -6.2444 2.00010
23 -6.0571 2.00906
24 -5.8049 2.02422
25 -5.7871 1.98761
26 -1.2077 -0.00000
27 0.1112 0.00000
28 0.5089 0.00000
29 0.6417 0.00000
30 0.8336 0.00000
31 0.9623 0.00000
32 1.1576 0.00000
33 1.2575 0.00000
34 1.3682 0.00000
35 1.5187 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2460 2.00000
2 -23.8419 2.00000
3 -23.4613 2.00000
4 -23.1320 2.00000
5 -14.5285 2.00000
6 -13.4596 2.00000
7 -13.1012 2.00000
8 -11.5166 2.00000
9 -10.4581 2.00000
10 -9.9840 2.00000
11 -9.2822 2.00000
12 -9.2388 2.00000
13 -9.0152 2.00000
14 -8.7780 2.00000
15 -8.3874 2.00000
16 -8.1572 2.00000
17 -7.9033 2.00000
18 -7.3204 2.00000
19 -7.1224 2.00000
20 -7.0302 2.00000
21 -6.9287 2.00000
22 -6.2442 2.00011
23 -6.0630 2.00812
24 -5.8000 2.01543
25 -5.7845 1.98101
26 -1.2149 -0.00000
27 0.0512 0.00000
28 0.5494 0.00000
29 0.6197 0.00000
30 0.9362 0.00000
31 0.9447 0.00000
32 1.1406 0.00000
33 1.2650 0.00000
34 1.3644 0.00000
35 1.5832 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2461 2.00000
2 -23.8419 2.00000
3 -23.4613 2.00000
4 -23.1319 2.00000
5 -14.5296 2.00000
6 -13.4581 2.00000
7 -13.1002 2.00000
8 -11.5183 2.00000
9 -10.4619 2.00000
10 -9.9853 2.00000
11 -9.2793 2.00000
12 -9.2298 2.00000
13 -9.0162 2.00000
14 -8.7772 2.00000
15 -8.3868 2.00000
16 -8.1539 2.00000
17 -7.9066 2.00000
18 -7.3210 2.00000
19 -7.1301 2.00000
20 -7.0375 2.00000
21 -6.9330 2.00000
22 -6.2488 2.00009
23 -6.0522 2.00990
24 -5.7998 2.01499
25 -5.7796 1.96807
26 -1.2212 -0.00000
27 0.1436 0.00000
28 0.5423 0.00000
29 0.6016 0.00000
30 0.7898 0.00000
31 0.9765 0.00000
32 1.1863 0.00000
33 1.2890 0.00000
34 1.3970 0.00000
35 1.5648 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2457 2.00000
2 -23.8415 2.00000
3 -23.4609 2.00000
4 -23.1316 2.00000
5 -14.5283 2.00000
6 -13.4595 2.00000
7 -13.1010 2.00000
8 -11.5164 2.00000
9 -10.4564 2.00000
10 -9.9842 2.00000
11 -9.2818 2.00000
12 -9.2395 2.00000
13 -9.0149 2.00000
14 -8.7765 2.00000
15 -8.3871 2.00000
16 -8.1566 2.00000
17 -7.9039 2.00000
18 -7.3196 2.00000
19 -7.1220 2.00000
20 -7.0296 2.00000
21 -6.9288 2.00000
22 -6.2442 2.00011
23 -6.0578 2.00893
24 -5.8031 2.02099
25 -5.7863 1.98568
26 -1.2092 -0.00000
27 0.1376 0.00000
28 0.5529 0.00000
29 0.6644 0.00000
30 0.8953 0.00000
31 1.0256 0.00000
32 1.2076 0.00000
33 1.2489 0.00000
34 1.2982 0.00000
35 1.5789 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
13.650 -16.723 -0.049 -0.022 0.006 0.062 0.028 -0.008
-16.723 20.518 0.063 0.028 -0.008 -0.079 -0.036 0.010
-0.049 0.063 -10.220 0.012 -0.037 12.620 -0.017 0.050
-0.022 0.028 0.012 -10.220 0.062 -0.017 12.619 -0.082
0.006 -0.008 -0.037 0.062 -10.303 0.050 -0.082 12.731
0.062 -0.079 12.620 -0.017 0.050 -15.502 0.022 -0.067
0.028 -0.036 -0.017 12.619 -0.082 0.022 -15.500 0.111
-0.008 0.010 0.050 -0.082 12.731 -0.067 0.111 -15.651
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.170 0.076 -0.023 0.069 0.031 -0.009
0.567 0.140 0.162 0.071 -0.020 0.032 0.014 -0.004
0.170 0.162 2.271 -0.022 0.068 0.286 -0.017 0.051
0.076 0.071 -0.022 2.287 -0.119 -0.016 0.288 -0.084
-0.023 -0.020 0.068 -0.119 2.441 0.050 -0.084 0.401
0.069 0.032 0.286 -0.016 0.050 0.041 -0.005 0.014
0.031 0.014 -0.017 0.288 -0.084 -0.005 0.042 -0.023
-0.009 -0.004 0.051 -0.084 0.401 0.014 -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 -48.91404 1282.46887 -184.49236 -91.41637 -96.17913 -694.02501
Hartree 717.49757 1679.58828 621.21653 -59.76909 -47.26721 -476.84169
E(xc) -203.72809 -202.67839 -203.85655 -0.16993 -0.34865 -0.67704
Local -1252.33238 -3511.61591 -1027.17150 147.82456 134.75929 1153.44985
n-local 13.31456 14.04175 17.78478 -0.28898 0.17036 1.27295
augment 7.87540 6.27847 7.60072 0.43710 0.30645 0.52357
Kinetic 754.73188 716.41696 759.54782 7.58021 6.91010 16.39057
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0220642 -7.9669153 -1.8375099 4.1975056 -1.6487955 0.0931990
in kB -6.4440601 -12.7644110 -2.9440168 6.7251483 -2.6416627 0.1493214
external PRESSURE = -7.3841626 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
-----------------------------------------------------------------------------------------------
-.395E+02 0.195E+03 0.656E+02 0.421E+02 -.215E+03 -.747E+02 -.253E+01 0.204E+02 0.901E+01 0.352E-04 -.435E-03 -.731E-04
-.802E+02 -.360E+02 0.145E+03 0.773E+02 0.357E+02 -.157E+03 0.263E+01 0.293E+00 0.125E+02 -.784E-04 0.705E-03 -.738E-03
0.484E+02 0.646E+02 -.157E+03 -.387E+02 -.681E+02 0.169E+03 -.957E+01 0.246E+01 -.115E+02 0.867E-04 0.827E-04 0.378E-03
0.630E+02 -.138E+03 -.200E+02 -.524E+02 0.140E+03 0.140E+02 -.101E+02 -.125E+01 0.518E+01 0.295E-03 0.561E-03 -.425E-03
0.118E+03 0.139E+03 -.247E+02 -.120E+03 -.141E+03 0.234E+02 0.230E+01 0.269E+01 0.148E+01 0.213E-04 0.170E-03 0.208E-03
-.169E+03 0.558E+02 0.467E+02 0.172E+03 -.592E+02 -.445E+02 -.358E+01 0.346E+01 -.197E+01 -.222E-03 0.752E-03 -.264E-03
0.111E+03 -.663E+02 -.144E+03 -.113E+03 0.656E+02 0.148E+03 0.181E+01 -.404E+00 -.316E+01 0.108E-03 -.236E-03 0.616E-05
-.315E+02 -.138E+03 0.602E+02 0.438E+02 0.142E+03 -.629E+02 -.124E+02 -.401E+01 0.264E+01 0.184E-03 -.533E-03 -.351E-03
0.103E+02 0.403E+02 -.292E+02 -.103E+02 -.425E+02 0.310E+02 0.272E-01 0.254E+01 -.181E+01 -.310E-04 -.862E-04 0.948E-05
0.455E+02 0.162E+02 0.262E+02 -.479E+02 -.162E+02 -.282E+02 0.244E+01 0.600E-01 0.197E+01 -.454E-04 -.306E-04 0.103E-06
-.320E+02 0.247E+02 0.350E+02 0.330E+02 -.257E+02 -.371E+02 -.138E+01 0.165E+01 0.211E+01 0.347E-04 -.347E-04 -.424E-04
-.449E+02 0.602E+01 -.277E+02 0.467E+02 -.569E+01 0.298E+02 -.199E+01 -.634E-01 -.231E+01 0.582E-04 0.323E-04 0.327E-04
0.516E+02 -.561E+01 -.169E+02 -.555E+02 0.569E+01 0.170E+02 0.326E+01 0.302E+00 -.353E+00 -.645E-04 -.270E-04 0.627E-04
-.622E+01 -.161E+02 -.516E+02 0.779E+01 0.171E+02 0.551E+02 -.127E+01 -.585E+00 -.303E+01 0.102E-05 0.114E-04 0.493E-04
0.121E+02 -.391E+02 0.255E+02 -.114E+02 0.400E+02 -.271E+02 0.400E+00 -.161E+01 0.919E+00 0.665E-04 0.320E-04 0.610E-06
-.143E+02 -.250E+02 0.421E+02 0.150E+02 0.261E+02 -.450E+02 -.786E+00 -.896E+00 0.291E+01 0.216E-04 -.334E-04 0.502E-04
-.387E+02 -.279E+02 -.238E+02 0.407E+02 0.291E+02 0.264E+02 -.191E+01 -.799E+00 -.258E+01 -.321E-04 -.796E-05 -.729E-04
0.283E+02 -.698E+02 0.354E+02 -.294E+02 0.727E+02 -.370E+02 0.865E+00 -.298E+01 0.193E+01 0.691E-04 0.564E-04 -.134E-04
-----------------------------------------------------------------------------------------------
0.319E+02 -.213E+02 -.140E+02 -.284E-13 -.142E-12 0.114E-12 -.319E+02 0.212E+02 0.139E+02 0.509E-03 0.979E-03 -.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69457 2.25736 4.83451 0.121230 0.174283 -0.053151
5.38063 4.75315 3.98688 -0.276608 0.018379 0.253176
3.32429 3.76129 6.60580 0.199426 -1.072653 -0.363127
3.40714 6.23715 5.71873 0.447084 0.031623 -0.791941
3.32553 2.34572 5.73977 -0.050007 0.314434 0.116790
5.95322 3.22627 4.38371 -0.127175 0.095815 0.166444
2.82874 5.29149 6.89495 -0.214515 -1.186303 0.747945
5.05670 6.40392 4.20851 -0.154225 -0.296411 -0.039868
3.30797 1.13663 6.62827 0.004576 0.320331 0.017912
2.15903 2.32393 4.81117 -0.036533 0.030822 0.053336
6.64140 2.44221 3.27890 -0.357312 0.663480 0.064274
6.93420 3.29246 5.52709 -0.224039 0.266320 -0.176169
1.37367 5.20583 7.01906 -0.589716 0.385668 -0.227865
3.39144 5.58832 8.20730 0.292981 0.437166 0.413695
3.67557 7.72831 4.23887 1.095257 -0.673588 -0.602127
5.42904 6.84624 2.83819 -0.037964 0.161313 -0.012032
5.91290 6.79622 5.33476 0.146721 0.438335 0.035339
3.30483 7.08869 5.05411 -0.239182 -0.109014 0.397369
-----------------------------------------------------------------------------------
total drift: 0.000142 -0.009197 -0.024058
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.3542824022 eV
energy without entropy= -88.3805485291 energy(sigma->0) = -88.36303778
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.966 0.005 4.210
2 1.233 2.941 0.004 4.177
3 1.233 2.978 0.004 4.215
4 1.249 2.949 0.006 4.204
5 0.670 0.945 0.298 1.912
6 0.665 0.922 0.283 1.870
7 0.679 0.991 0.326 1.996
8 0.678 0.839 0.195 1.712
9 0.150 0.001 0.000 0.151
10 0.152 0.001 0.000 0.153
11 0.148 0.001 0.000 0.148
12 0.150 0.001 0.000 0.151
13 0.156 0.001 0.000 0.156
14 0.156 0.001 0.000 0.157
15 0.139 0.000 0.000 0.140
16 0.150 0.001 0.000 0.151
17 0.152 0.001 0.000 0.153
18 0.122 0.005 0.000 0.128
--------------------------------------------------
tot 9.12 15.54 1.12 25.78
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.149
User time (sec): 157.277
System time (sec): 0.872
Elapsed time (sec): 158.339
Maximum memory used (kb): 884952.
Average memory used (kb): N/A
Minor page faults: 191555
Major page faults: 0
Voluntary context switches: 3628