iterations/neb0_image05_iter199_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:46:39
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 0.475 0.244 0.489- 6 1.63 5 1.66
2 0.559 0.499 0.498- 6 1.64 8 1.65
3 0.280 0.362 0.640- 5 1.63 7 1.66
4 0.188 0.596 0.525- 18 0.98 7 1.66
5 0.327 0.227 0.563- 9 1.48 10 1.48 3 1.63 1 1.66
6 0.602 0.343 0.468- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.244 0.522 0.663- 13 1.50 14 1.52 3 1.66 4 1.66
8 0.564 0.655 0.443- 17 1.49 15 1.51 16 1.51 2 1.65
9 0.338 0.116 0.661- 5 1.48
10 0.226 0.192 0.459- 5 1.48
11 0.644 0.337 0.326- 6 1.49
12 0.710 0.307 0.564- 6 1.50
13 0.133 0.522 0.764- 7 1.50
14 0.370 0.597 0.704- 7 1.52
15 0.477 0.732 0.539- 8 1.51
16 0.510 0.665 0.302- 8 1.51
17 0.703 0.706 0.441- 8 1.49
18 0.259 0.650 0.483- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474523320 0.244410890 0.489422200
0.559205470 0.498702520 0.498126230
0.280449630 0.362267880 0.640270520
0.188047780 0.596480690 0.524590420
0.326816830 0.226703920 0.562564540
0.601935380 0.343138890 0.467664500
0.244062830 0.522221430 0.662665070
0.563628630 0.654645720 0.443090810
0.338228490 0.116176120 0.660814930
0.225682830 0.192134260 0.459477970
0.644443250 0.336963400 0.325500510
0.710438240 0.306644980 0.564137660
0.133407670 0.522097280 0.763781280
0.369937990 0.597265740 0.704474980
0.477003430 0.732286110 0.538982760
0.509858190 0.664641880 0.301992440
0.703485650 0.705823690 0.440995400
0.258930390 0.649912560 0.482505950
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)
0.47452332 0.24441089 0.48942220
0.55920547 0.49870252 0.49812623
0.28044963 0.36226788 0.64027052
0.18804778 0.59648069 0.52459042
0.32681683 0.22670392 0.56256454
0.60193538 0.34313889 0.46766450
0.24406283 0.52222143 0.66266507
0.56362863 0.65464572 0.44309081
0.33822849 0.11617612 0.66081493
0.22568283 0.19213426 0.45947797
0.64444325 0.33696340 0.32550051
0.71043824 0.30664498 0.56413766
0.13340767 0.52209728 0.76378128
0.36993799 0.59726574 0.70447498
0.47700343 0.73228611 0.53898276
0.50985819 0.66464188 0.30199244
0.70348565 0.70582369 0.44099540
0.25893039 0.64991256 0.48250595
position of ions in cartesian coordinates (Angst):
4.74523320 2.44410890 4.89422200
5.59205470 4.98702520 4.98126230
2.80449630 3.62267880 6.40270520
1.88047780 5.96480690 5.24590420
3.26816830 2.26703920 5.62564540
6.01935380 3.43138890 4.67664500
2.44062830 5.22221430 6.62665070
5.63628630 6.54645720 4.43090810
3.38228490 1.16176120 6.60814930
2.25682830 1.92134260 4.59477970
6.44443250 3.36963400 3.25500510
7.10438240 3.06644980 5.64137660
1.33407670 5.22097280 7.63781280
3.69937990 5.97265740 7.04474980
4.77003430 7.32286110 5.38982760
5.09858190 6.64641880 3.01992440
7.03485650 7.05823690 4.40995400
2.58930390 6.49912560 4.82505950
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
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 : 624
total energy-change (2. order) : 0.3672836E+03 (-0.1429228E+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 = 934.80936030
-Hartree energ DENC = -2731.31798386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87402311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00568503
eigenvalues EBANDS = -268.80093823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.28359427 eV
energy without entropy = 367.28927930 energy(sigma->0) = 367.28548928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3631408E+03 (-0.3492059E+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 = 934.80936030
-Hartree energ DENC = -2731.31798386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87402311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00833655
eigenvalues EBANDS = -631.95571583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.14283826 eV
energy without entropy = 4.13450171 energy(sigma->0) = 4.14005941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9954127E+02 (-0.9920480E+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 = 934.80936030
-Hartree energ DENC = -2731.31798386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87402311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02407788
eigenvalues EBANDS = -731.51273207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.39843666 eV
energy without entropy = -95.42251453 energy(sigma->0) = -95.40646262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4498026E+01 (-0.4487380E+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 = 934.80936030
-Hartree energ DENC = -2731.31798386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87402311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02901916
eigenvalues EBANDS = -736.01569912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.89646243 eV
energy without entropy = -99.92548158 energy(sigma->0) = -99.90613548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8987373E-01 (-0.8982907E-01)
number of electron 50.0000079 magnetization
augmentation part 2.6618987 magnetization
Broyden mixing:
rms(total) = 0.22029E+01 rms(broyden)= 0.22019E+01
rms(prec ) = 0.27104E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2731.31798386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87402311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02892286
eigenvalues EBANDS = -736.10547655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98633616 eV
energy without entropy = -100.01525902 energy(sigma->0) = -99.99597711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8471609E+01 (-0.3070741E+01)
number of electron 50.0000067 magnetization
augmentation part 2.0989267 magnetization
Broyden mixing:
rms(total) = 0.11594E+01 rms(broyden)= 0.11591E+01
rms(prec ) = 0.12912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2833.08274644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56182581
PAW double counting = 3084.22203592 -3022.60348676
entropy T*S EENTRO = 0.02695525
eigenvalues EBANDS = -631.08382264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.51472737 eV
energy without entropy = -91.54168262 energy(sigma->0) = -91.52371245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7821974E+00 (-0.1772678E+00)
number of electron 50.0000064 magnetization
augmentation part 2.0143710 magnetization
Broyden mixing:
rms(total) = 0.47986E+00 rms(broyden)= 0.47979E+00
rms(prec ) = 0.58478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
1.1343 1.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2858.33754714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.57924036
PAW double counting = 4664.47273069 -4602.94405920
entropy T*S EENTRO = 0.02378149
eigenvalues EBANDS = -606.97118763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73252993 eV
energy without entropy = -90.75631142 energy(sigma->0) = -90.74045709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3664793E+00 (-0.5215067E-01)
number of electron 50.0000065 magnetization
augmentation part 2.0371217 magnetization
Broyden mixing:
rms(total) = 0.16908E+00 rms(broyden)= 0.16906E+00
rms(prec ) = 0.22965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2146 1.0948 1.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2873.20934408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78856331
PAW double counting = 5358.00598124 -5296.47935350
entropy T*S EENTRO = 0.01990015
eigenvalues EBANDS = -592.93630921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36605060 eV
energy without entropy = -90.38595074 energy(sigma->0) = -90.37268398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8616934E-01 (-0.1370382E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0395444 magnetization
Broyden mixing:
rms(total) = 0.43420E-01 rms(broyden)= 0.43397E-01
rms(prec ) = 0.85435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
2.3484 1.0996 1.0996 1.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2889.29323946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81681361
PAW double counting = 5674.17053898 -5612.70323981
entropy T*S EENTRO = 0.01836508
eigenvalues EBANDS = -577.73363115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27988126 eV
energy without entropy = -90.29824634 energy(sigma->0) = -90.28600295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.6225535E-02 (-0.4199707E-02)
number of electron 50.0000065 magnetization
augmentation part 2.0292713 magnetization
Broyden mixing:
rms(total) = 0.30811E-01 rms(broyden)= 0.30797E-01
rms(prec ) = 0.54171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
2.2336 2.2336 0.9215 1.1161 1.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2897.58107206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15436087
PAW double counting = 5700.05031978 -5638.59419786
entropy T*S EENTRO = 0.01844348
eigenvalues EBANDS = -569.76602143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27365572 eV
energy without entropy = -90.29209920 energy(sigma->0) = -90.27980355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3029671E-02 (-0.6487697E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0314461 magnetization
Broyden mixing:
rms(total) = 0.14273E-01 rms(broyden)= 0.14271E-01
rms(prec ) = 0.34167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
2.6425 1.9969 1.0717 1.0717 1.2063 1.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2898.83617784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12409616
PAW double counting = 5654.31711726 -5592.83059884
entropy T*S EENTRO = 0.01864450
eigenvalues EBANDS = -568.51427814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27668539 eV
energy without entropy = -90.29532989 energy(sigma->0) = -90.28290023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2591449E-02 (-0.6189378E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0349783 magnetization
Broyden mixing:
rms(total) = 0.11469E-01 rms(broyden)= 0.11459E-01
rms(prec ) = 0.23419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
2.6550 2.6550 0.9679 1.1410 1.1410 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2901.40631075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19871694
PAW double counting = 5651.29159099 -5589.79337850
entropy T*S EENTRO = 0.01846754
eigenvalues EBANDS = -566.03287456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27927684 eV
energy without entropy = -90.29774438 energy(sigma->0) = -90.28543269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.2906045E-02 (-0.1267194E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0344915 magnetization
Broyden mixing:
rms(total) = 0.79495E-02 rms(broyden)= 0.79487E-02
rms(prec ) = 0.15118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6947
3.6539 2.5909 1.9999 0.9130 1.0777 1.0777 1.1221 1.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2902.60692993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18883282
PAW double counting = 5628.98882349 -5567.48508728
entropy T*S EENTRO = 0.01871164
eigenvalues EBANDS = -564.83104512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28218289 eV
energy without entropy = -90.30089452 energy(sigma->0) = -90.28842010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3193939E-02 (-0.1573017E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0329889 magnetization
Broyden mixing:
rms(total) = 0.61112E-02 rms(broyden)= 0.61079E-02
rms(prec ) = 0.95323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7266
4.4145 2.5887 2.2915 1.1337 1.1337 1.0172 0.9143 1.0228 1.0228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2904.13726483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22463950
PAW double counting = 5641.63165732 -5580.12906794
entropy T*S EENTRO = 0.01892151
eigenvalues EBANDS = -563.33877386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28537683 eV
energy without entropy = -90.30429833 energy(sigma->0) = -90.29168400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2479213E-02 (-0.5472952E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0321596 magnetization
Broyden mixing:
rms(total) = 0.36473E-02 rms(broyden)= 0.36453E-02
rms(prec ) = 0.56971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8102
5.2908 2.7243 2.3034 1.5274 1.0848 1.0848 0.9577 0.9577 1.0856 1.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2904.62192269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23517853
PAW double counting = 5645.04973394 -5583.54976599
entropy T*S EENTRO = 0.01900225
eigenvalues EBANDS = -562.86459358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28785604 eV
energy without entropy = -90.30685830 energy(sigma->0) = -90.29419013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1670899E-02 (-0.7046183E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0338759 magnetization
Broyden mixing:
rms(total) = 0.42486E-02 rms(broyden)= 0.42453E-02
rms(prec ) = 0.56731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8811
6.1971 3.0784 2.5122 1.7780 1.0037 1.0037 1.1080 1.1080 1.0110 1.0110
0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2904.53255395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21875984
PAW double counting = 5639.90765063 -5578.40298599
entropy T*S EENTRO = 0.01917272
eigenvalues EBANDS = -562.94408168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28952694 eV
energy without entropy = -90.30869966 energy(sigma->0) = -90.29591785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.6016700E-03 (-0.1901847E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0335620 magnetization
Broyden mixing:
rms(total) = 0.20793E-02 rms(broyden)= 0.20784E-02
rms(prec ) = 0.27014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7834
6.3537 2.9792 2.4454 1.8632 0.9571 0.9571 1.0889 1.0889 1.0369 1.0369
0.9177 0.6754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2904.62749173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22089602
PAW double counting = 5642.37697024 -5580.87338561
entropy T*S EENTRO = 0.01932430
eigenvalues EBANDS = -562.85095334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29012861 eV
energy without entropy = -90.30945291 energy(sigma->0) = -90.29657004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.8122291E-04 (-0.4325229E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0334102 magnetization
Broyden mixing:
rms(total) = 0.11547E-02 rms(broyden)= 0.11541E-02
rms(prec ) = 0.17053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8116
6.6720 3.1579 2.5156 2.0107 1.1087 1.1087 0.9426 1.0599 1.0599 1.0453
1.0453 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2904.61522304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22034950
PAW double counting = 5642.39520360 -5580.89173366
entropy T*S EENTRO = 0.01931570
eigenvalues EBANDS = -562.86263342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29020983 eV
energy without entropy = -90.30952554 energy(sigma->0) = -90.29664840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.3253900E-03 (-0.5353553E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0331396 magnetization
Broyden mixing:
rms(total) = 0.85213E-03 rms(broyden)= 0.85124E-03
rms(prec ) = 0.11937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8937
7.5280 3.7780 2.5776 2.3321 1.5671 0.9267 0.9267 1.0403 1.0403 1.0483
1.0483 0.9282 0.9282 0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2904.62233329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22047958
PAW double counting = 5643.28797536 -5581.78478251
entropy T*S EENTRO = 0.01935636
eigenvalues EBANDS = -562.85574222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29053522 eV
energy without entropy = -90.30989159 energy(sigma->0) = -90.29698734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1138886E-03 (-0.1180905E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0331745 magnetization
Broyden mixing:
rms(total) = 0.65034E-03 rms(broyden)= 0.65023E-03
rms(prec ) = 0.88170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8639
7.5417 4.0487 2.6389 2.3725 1.7111 0.9200 0.9200 1.0343 1.0343 1.0579
1.0579 0.9472 0.9472 0.9143 0.8127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2904.58375574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21839004
PAW double counting = 5642.73332440 -5581.22968233
entropy T*S EENTRO = 0.01939718
eigenvalues EBANDS = -562.89283416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29064911 eV
energy without entropy = -90.31004629 energy(sigma->0) = -90.29711484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3059670E-04 (-0.1147594E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0333268 magnetization
Broyden mixing:
rms(total) = 0.32998E-03 rms(broyden)= 0.32938E-03
rms(prec ) = 0.48853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8931
7.7016 4.4082 2.6664 2.4716 1.5818 0.9876 0.9876 1.2330 1.2330 1.1132
1.1132 1.0469 0.9439 0.8951 0.9536 0.9536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2904.56550138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21760989
PAW double counting = 5642.39454970 -5580.89065757
entropy T*S EENTRO = 0.01944379
eigenvalues EBANDS = -562.91063564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29067971 eV
energy without entropy = -90.31012350 energy(sigma->0) = -90.29716097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.2376171E-04 (-0.6967229E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0332582 magnetization
Broyden mixing:
rms(total) = 0.29474E-03 rms(broyden)= 0.29439E-03
rms(prec ) = 0.41196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8925
7.9344 4.5860 2.8788 2.5407 1.9503 1.1396 1.1396 1.0058 1.0058 1.1421
1.1421 1.1059 1.0375 0.9344 0.8859 0.8719 0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2904.57854559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21841083
PAW double counting = 5642.60916489 -5581.10575237
entropy T*S EENTRO = 0.01952832
eigenvalues EBANDS = -562.89802105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29070347 eV
energy without entropy = -90.31023179 energy(sigma->0) = -90.29721291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3557421E-05 (-0.1926420E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0332582 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.80936030
-Hartree energ DENC = -2904.57468024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21828864
PAW double counting = 5642.49452329 -5580.99106361
entropy T*S EENTRO = 0.01954573
eigenvalues EBANDS = -562.90183234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29070703 eV
energy without entropy = -90.31025275 energy(sigma->0) = -90.29722227
--------------------------------------------------------------------------------------------------------
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 -79.7416 2 -79.7328 3 -79.5983 4 -79.5781 5 -93.1179
6 -93.1296 7 -92.9939 8 -92.9731 9 -39.6502 10 -39.6393
11 -39.7044 12 -39.6489 13 -39.5054 14 -39.4163 15 -39.9660
16 -39.8160 17 -39.8967 18 -43.7748
E-fermi : -5.7501 XC(G=0): -2.6368 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1937 2.00000
2 -23.9914 2.00000
3 -23.6471 2.00000
4 -23.3356 2.00000
5 -14.0647 2.00000
6 -13.4171 2.00000
7 -12.4601 2.00000
8 -11.4585 2.00000
9 -10.5824 2.00000
10 -9.7542 2.00000
11 -9.6630 2.00000
12 -9.2687 2.00000
13 -8.8598 2.00000
14 -8.7819 2.00000
15 -8.4282 2.00000
16 -8.0335 2.00000
17 -7.8996 2.00000
18 -7.8014 2.00000
19 -7.2033 2.00000
20 -6.9456 2.00000
21 -6.6981 2.00000
22 -6.6022 2.00000
23 -6.3355 2.00028
24 -6.1060 2.03047
25 -5.9057 1.96836
26 -0.1505 0.00000
27 0.0810 0.00000
28 0.3419 0.00000
29 0.6242 0.00000
30 0.6910 0.00000
31 1.3282 0.00000
32 1.3617 0.00000
33 1.5125 0.00000
34 1.5582 0.00000
35 1.8252 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1942 2.00000
2 -23.9919 2.00000
3 -23.6475 2.00000
4 -23.3362 2.00000
5 -14.0649 2.00000
6 -13.4175 2.00000
7 -12.4608 2.00000
8 -11.4582 2.00000
9 -10.5833 2.00000
10 -9.7535 2.00000
11 -9.6622 2.00000
12 -9.2696 2.00000
13 -8.8627 2.00000
14 -8.7830 2.00000
15 -8.4287 2.00000
16 -8.0365 2.00000
17 -7.8971 2.00000
18 -7.7992 2.00000
19 -7.2057 2.00000
20 -6.9480 2.00000
21 -6.7003 2.00000
22 -6.6019 2.00000
23 -6.3365 2.00027
24 -6.1060 2.03048
25 -5.9088 1.97679
26 -0.0656 0.00000
27 0.2765 0.00000
28 0.3308 0.00000
29 0.5552 0.00000
30 0.7973 0.00000
31 0.9560 0.00000
32 1.2237 0.00000
33 1.3822 0.00000
34 1.5652 0.00000
35 1.6849 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1942 2.00000
2 -23.9919 2.00000
3 -23.6476 2.00000
4 -23.3360 2.00000
5 -14.0644 2.00000
6 -13.4177 2.00000
7 -12.4619 2.00000
8 -11.4591 2.00000
9 -10.5782 2.00000
10 -9.7525 2.00000
11 -9.6711 2.00000
12 -9.2684 2.00000
13 -8.8566 2.00000
14 -8.7829 2.00000
15 -8.4314 2.00000
16 -8.0415 2.00000
17 -7.8945 2.00000
18 -7.8029 2.00000
19 -7.2040 2.00000
20 -6.9423 2.00000
21 -6.6997 2.00000
22 -6.6037 2.00000
23 -6.3371 2.00027
24 -6.1053 2.03077
25 -5.9034 1.96195
26 -0.1125 0.00000
27 0.1221 0.00000
28 0.5562 0.00000
29 0.5667 0.00000
30 0.6080 0.00000
31 1.0343 0.00000
32 1.3375 0.00000
33 1.3985 0.00000
34 1.5042 0.00000
35 1.7468 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1943 2.00000
2 -23.9919 2.00000
3 -23.6477 2.00000
4 -23.3360 2.00000
5 -14.0650 2.00000
6 -13.4174 2.00000
7 -12.4605 2.00000
8 -11.4590 2.00000
9 -10.5826 2.00000
10 -9.7547 2.00000
11 -9.6633 2.00000
12 -9.2693 2.00000
13 -8.8603 2.00000
14 -8.7824 2.00000
15 -8.4288 2.00000
16 -8.0340 2.00000
17 -7.9003 2.00000
18 -7.8020 2.00000
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20 -6.9468 2.00000
21 -6.6985 2.00000
22 -6.6028 2.00000
23 -6.3367 2.00027
24 -6.1062 2.03040
25 -5.9069 1.97151
26 -0.1551 0.00000
27 0.1052 0.00000
28 0.5425 0.00000
29 0.6059 0.00000
30 0.7307 0.00000
31 0.9466 0.00000
32 1.3368 0.00000
33 1.4995 0.00000
34 1.6034 0.00000
35 1.6776 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1941 2.00000
2 -23.9919 2.00000
3 -23.6476 2.00000
4 -23.3361 2.00000
5 -14.0643 2.00000
6 -13.4177 2.00000
7 -12.4622 2.00000
8 -11.4581 2.00000
9 -10.5786 2.00000
10 -9.7514 2.00000
11 -9.6699 2.00000
12 -9.2688 2.00000
13 -8.8591 2.00000
14 -8.7834 2.00000
15 -8.4312 2.00000
16 -8.0440 2.00000
17 -7.8911 2.00000
18 -7.8003 2.00000
19 -7.2058 2.00000
20 -6.9437 2.00000
21 -6.7013 2.00000
22 -6.6024 2.00000
23 -6.3377 2.00026
24 -6.1044 2.03111
25 -5.9054 1.96757
26 -0.0106 0.00000
27 0.2501 0.00000
28 0.4616 0.00000
29 0.6231 0.00000
30 0.7191 0.00000
31 0.9792 0.00000
32 1.2031 0.00000
33 1.2772 0.00000
34 1.4308 0.00000
35 1.4684 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1942 2.00000
2 -23.9918 2.00000
3 -23.6477 2.00000
4 -23.3360 2.00000
5 -14.0643 2.00000
6 -13.4176 2.00000
7 -12.4619 2.00000
8 -11.4590 2.00000
9 -10.5780 2.00000
10 -9.7526 2.00000
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14 -8.7828 2.00000
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17 -7.8943 2.00000
18 -7.8029 2.00000
19 -7.2036 2.00000
20 -6.9426 2.00000
21 -6.6993 2.00000
22 -6.6037 2.00000
23 -6.3376 2.00026
24 -6.1047 2.03098
25 -5.9035 1.96217
26 -0.1179 0.00000
27 0.1252 0.00000
28 0.5682 0.00000
29 0.7116 0.00000
30 0.8161 0.00000
31 1.0073 0.00000
32 1.0851 0.00000
33 1.3077 0.00000
34 1.4291 0.00000
35 1.5557 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1941 2.00000
2 -23.9919 2.00000
3 -23.6475 2.00000
4 -23.3362 2.00000
5 -14.0649 2.00000
6 -13.4174 2.00000
7 -12.4608 2.00000
8 -11.4581 2.00000
9 -10.5831 2.00000
10 -9.7536 2.00000
11 -9.6623 2.00000
12 -9.2696 2.00000
13 -8.8627 2.00000
14 -8.7830 2.00000
15 -8.4288 2.00000
16 -8.0364 2.00000
17 -7.8969 2.00000
18 -7.7992 2.00000
19 -7.2051 2.00000
20 -6.9486 2.00000
21 -6.7002 2.00000
22 -6.6017 2.00000
23 -6.3372 2.00027
24 -6.1052 2.03080
25 -5.9087 1.97634
26 -0.0676 0.00000
27 0.2409 0.00000
28 0.4913 0.00000
29 0.5807 0.00000
30 0.8868 0.00000
31 0.9972 0.00000
32 1.0932 0.00000
33 1.2769 0.00000
34 1.4990 0.00000
35 1.5956 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1938 2.00000
2 -23.9914 2.00000
3 -23.6472 2.00000
4 -23.3357 2.00000
5 -14.0642 2.00000
6 -13.4175 2.00000
7 -12.4620 2.00000
8 -11.4576 2.00000
9 -10.5783 2.00000
10 -9.7513 2.00000
11 -9.6696 2.00000
12 -9.2686 2.00000
13 -8.8588 2.00000
14 -8.7830 2.00000
15 -8.4310 2.00000
16 -8.0437 2.00000
17 -7.8906 2.00000
18 -7.7997 2.00000
19 -7.2048 2.00000
20 -6.9435 2.00000
21 -6.7004 2.00000
22 -6.6016 2.00000
23 -6.3377 2.00026
24 -6.1031 2.03162
25 -5.9051 1.96654
26 -0.0092 0.00000
27 0.2210 0.00000
28 0.4912 0.00000
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30 0.9007 0.00000
31 1.0274 0.00000
32 1.1095 0.00000
33 1.2259 0.00000
34 1.2772 0.00000
35 1.5727 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
13.688 -16.772 -0.040 -0.023 0.005 0.051 0.028 -0.006
-16.772 20.581 0.051 0.029 -0.006 -0.065 -0.036 0.007
-0.040 0.051 -10.269 0.010 -0.053 12.687 -0.014 0.070
-0.023 0.029 0.010 -10.249 0.046 -0.014 12.660 -0.061
0.005 -0.006 -0.053 0.046 -10.361 0.070 -0.061 12.810
0.051 -0.065 12.687 -0.014 0.070 -15.596 0.018 -0.094
0.028 -0.036 -0.014 12.660 -0.061 0.018 -15.559 0.082
-0.006 0.007 0.070 -0.061 12.810 -0.094 0.082 -15.761
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.145 0.077 -0.012 0.058 0.032 -0.006
0.574 0.140 0.130 0.074 -0.017 0.026 0.015 -0.003
0.145 0.130 2.291 -0.027 0.109 0.293 -0.015 0.072
0.077 0.074 -0.027 2.259 -0.087 -0.015 0.267 -0.063
-0.012 -0.017 0.109 -0.087 2.471 0.072 -0.063 0.419
0.058 0.026 0.293 -0.015 0.072 0.042 -0.005 0.020
0.032 0.015 -0.015 0.267 -0.063 -0.005 0.036 -0.017
-0.006 -0.003 0.072 -0.063 0.419 0.020 -0.017 0.079
------------------------ 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 570.09367 1043.52698 -678.81334 -36.88935 -99.08282 -425.58661
Hartree 1249.35258 1456.88012 198.34186 -40.80475 -55.43318 -292.46058
E(xc) -203.86793 -203.22125 -204.24327 0.07295 -0.11105 -0.34074
Local -2399.01631 -3052.71588 -113.50231 83.93809 147.18352 703.19892
n-local 16.63271 16.14958 16.79074 0.94216 -1.58819 -0.40922
augment 7.22535 6.47877 7.89990 -0.52359 0.60565 0.70605
Kinetic 747.73996 721.78965 762.30951 -6.93158 8.59100 14.86982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3069221 -3.5789827 -3.6838390 -0.1960695 0.1649309 -0.0223453
in kB -6.9004529 -5.7341649 -5.9021634 -0.3141380 0.2642485 -0.0358011
external PRESSURE = -6.1789271 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
-----------------------------------------------------------------------------------------------
-.505E+02 0.179E+03 0.780E+02 0.523E+02 -.195E+03 -.872E+02 -.236E+01 0.163E+02 0.938E+01 0.308E-03 -.209E-02 -.676E-03
-.832E+02 -.726E+02 -.226E+02 0.744E+02 0.727E+02 0.395E+02 0.878E+01 0.238E+00 -.170E+02 0.107E-02 -.248E-02 -.459E-03
0.890E+02 0.645E+02 -.135E+03 -.920E+02 -.674E+02 0.147E+03 0.299E+01 0.328E+01 -.118E+02 0.819E-03 -.400E-02 -.792E-03
0.166E+03 -.105E+03 0.887E+02 -.205E+03 0.985E+02 -.979E+02 0.388E+02 0.646E+01 0.916E+01 -.489E-03 -.343E-03 -.193E-02
0.829E+02 0.156E+03 -.317E+01 -.856E+02 -.159E+03 0.346E+01 0.290E+01 0.300E+01 -.400E+00 -.209E-03 -.118E-02 -.783E-04
-.161E+03 0.638E+02 0.547E+02 0.164E+03 -.641E+02 -.560E+02 -.251E+01 0.517E+00 0.133E+01 0.452E-03 -.495E-03 -.155E-03
0.416E+02 -.746E+02 -.143E+03 -.417E+02 0.777E+02 0.145E+03 0.279E+00 -.318E+01 -.185E+01 0.129E-03 -.175E-02 -.801E-03
-.442E+02 -.144E+03 0.601E+02 0.447E+02 0.147E+03 -.612E+02 -.653E+00 -.272E+01 0.105E+01 0.434E-03 -.605E-03 -.264E-03
0.423E+01 0.413E+02 -.314E+02 -.395E+01 -.437E+02 0.336E+02 -.235E+00 0.239E+01 -.212E+01 0.695E-04 -.329E-04 -.916E-04
0.363E+02 0.251E+02 0.311E+02 -.385E+02 -.259E+02 -.334E+02 0.219E+01 0.742E+00 0.220E+01 0.114E-03 -.160E-03 -.218E-04
-.255E+02 0.103E+02 0.480E+02 0.265E+02 -.106E+02 -.511E+02 -.895E+00 0.111E+00 0.305E+01 0.288E-04 -.264E-03 -.142E-05
-.424E+02 0.174E+02 -.237E+02 0.445E+02 -.182E+02 0.256E+02 -.226E+01 0.744E+00 -.203E+01 -.111E-04 -.211E-03 -.872E-04
0.342E+02 -.730E+01 -.410E+02 -.363E+02 0.737E+01 0.429E+02 0.231E+01 0.247E-01 -.211E+01 -.289E-03 -.233E-03 0.187E-03
-.215E+02 -.294E+02 -.362E+02 0.235E+02 0.305E+02 0.370E+02 -.246E+01 -.146E+01 -.793E+00 0.370E-03 0.111E-03 0.656E-04
0.477E+01 -.369E+02 -.166E+02 -.629E+01 0.385E+02 0.183E+02 0.168E+01 -.154E+01 -.198E+01 0.508E-04 0.416E-03 -.667E-04
0.501E+01 -.169E+02 0.435E+02 -.603E+01 0.171E+02 -.460E+02 0.102E+01 -.206E+00 0.280E+01 0.354E-04 0.633E-04 -.160E-03
-.360E+02 -.246E+02 0.643E+01 0.389E+02 0.257E+02 -.640E+01 -.296E+01 -.107E+01 0.629E-01 0.834E-04 0.102E-03 -.100E-03
-.412E+02 -.644E+02 0.499E+02 0.463E+02 0.687E+02 -.534E+02 -.555E+01 -.441E+01 0.355E+01 0.491E-04 0.159E-03 -.289E-03
-----------------------------------------------------------------------------------------------
-.411E+02 -.192E+02 0.747E+01 0.000E+00 0.114E-12 0.639E-13 0.410E+02 0.192E+02 -.744E+01 0.301E-02 -.130E-01 -.572E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74523 2.44411 4.89422 -0.539758 -0.195952 0.150476
5.59205 4.98703 4.98126 -0.041070 0.325496 -0.040470
2.80450 3.62268 6.40271 -0.045581 0.339785 0.056100
1.88048 5.96481 5.24590 0.471323 0.121837 -0.010803
3.26817 2.26704 5.62565 0.186126 0.019140 -0.109070
6.01935 3.43139 4.67664 0.349890 0.220651 0.031814
2.44063 5.22221 6.62665 0.227650 -0.107639 0.229319
5.63629 6.54646 4.43091 -0.115969 -0.110786 -0.071851
3.38228 1.16176 6.60815 0.048554 -0.015576 0.102892
2.25683 1.92134 4.59478 0.027544 0.022571 -0.130142
6.44443 3.36963 3.25501 0.083715 -0.176220 -0.065418
7.10438 3.06645 5.64138 -0.091538 -0.033472 -0.148696
1.33408 5.22097 7.63781 0.206585 0.101116 -0.189662
3.69938 5.97266 7.04475 -0.512378 -0.365570 0.033278
4.77003 7.32286 5.38983 0.166367 0.010569 -0.280060
5.09858 6.64642 3.01992 0.008256 -0.046451 0.307794
7.03486 7.05824 4.40995 0.000037 0.064454 0.094023
2.58930 6.49913 4.82506 -0.429751 -0.173954 0.040475
-----------------------------------------------------------------------------------
total drift: -0.009492 0.010417 0.018276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2907070280 eV
energy without entropy= -90.3102527536 energy(sigma->0) = -90.29722227
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.235 2.972 0.005 4.212
3 1.232 2.980 0.004 4.217
4 1.250 2.926 0.011 4.187
5 0.670 0.954 0.307 1.932
6 0.673 0.964 0.315 1.951
7 0.671 0.940 0.286 1.898
8 0.686 0.969 0.198 1.853
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.148 0.001 0.000 0.149
15 0.149 0.001 0.000 0.149
16 0.148 0.001 0.000 0.149
17 0.150 0.001 0.000 0.151
18 0.151 0.005 0.000 0.157
--------------------------------------------------
tot 9.16 15.69 1.13 25.98
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.585
User time (sec): 158.725
System time (sec): 0.860
Elapsed time (sec): 159.712
Maximum memory used (kb): 885476.
Average memory used (kb): N/A
Minor page faults: 163400
Major page faults: 0
Voluntary context switches: 2990