iterations/neb0_image01_iter167_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 04:16:46
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 0.465 0.253 0.477- 5 1.64 6 1.64
2 0.556 0.476 0.354- 6 1.64 8 1.65
3 0.325 0.377 0.671- 5 1.63 7 1.65
4 0.267 0.642 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.49 10 1.49 3 1.63 1 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.257 0.514 0.732- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.537 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.326 0.124 0.644- 5 1.49
10 0.211 0.260 0.474- 5 1.49
11 0.667 0.251 0.327- 6 1.48
12 0.684 0.366 0.545- 6 1.49
13 0.111 0.494 0.751- 7 1.48
14 0.328 0.540 0.861- 7 1.49
15 0.399 0.676 0.322- 8 1.49
16 0.637 0.707 0.276- 8 1.49
17 0.558 0.686 0.505- 8 1.50
18 0.355 0.679 0.609- 4 0.97
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)
0.464824290 0.253393430 0.476778640
0.556469230 0.476441630 0.353639390
0.325306760 0.376913850 0.670778280
0.267304780 0.641876860 0.628612450
0.327478660 0.251285130 0.566162600
0.597933500 0.335773910 0.427211420
0.256670570 0.513806980 0.732438400
0.537490370 0.639707040 0.363283470
0.326010820 0.124497900 0.643994670
0.210812800 0.259787180 0.473728500
0.667148930 0.251078280 0.327251180
0.684178870 0.366456500 0.544850770
0.110891770 0.493767130 0.750580410
0.327762280 0.540289070 0.860510200
0.399204710 0.675843940 0.321577730
0.637447570 0.707244730 0.276040840
0.557950020 0.685784330 0.504665190
0.355200020 0.678569970 0.608953770
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)
0.46482429 0.25339343 0.47677864
0.55646923 0.47644163 0.35363939
0.32530676 0.37691385 0.67077828
0.26730478 0.64187686 0.62861245
0.32747866 0.25128513 0.56616260
0.59793350 0.33577391 0.42721142
0.25667057 0.51380698 0.73243840
0.53749037 0.63970704 0.36328347
0.32601082 0.12449790 0.64399467
0.21081280 0.25978718 0.47372850
0.66714893 0.25107828 0.32725118
0.68417887 0.36645650 0.54485077
0.11089177 0.49376713 0.75058041
0.32776228 0.54028907 0.86051020
0.39920471 0.67584394 0.32157773
0.63744757 0.70724473 0.27604084
0.55795002 0.68578433 0.50466519
0.35520002 0.67856997 0.60895377
position of ions in cartesian coordinates (Angst):
4.64824290 2.53393430 4.76778640
5.56469230 4.76441630 3.53639390
3.25306760 3.76913850 6.70778280
2.67304780 6.41876860 6.28612450
3.27478660 2.51285130 5.66162600
5.97933500 3.35773910 4.27211420
2.56670570 5.13806980 7.32438400
5.37490370 6.39707040 3.63283470
3.26010820 1.24497900 6.43994670
2.10812800 2.59787180 4.73728500
6.67148930 2.51078280 3.27251180
6.84178870 3.66456500 5.44850770
1.10891770 4.93767130 7.50580410
3.27762280 5.40289070 8.60510200
3.99204710 6.75843940 3.21577730
6.37447570 7.07244730 2.76040840
5.57950020 6.85784330 5.04665190
3.55200020 6.78569970 6.08953770
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4065 (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) : 0.3657515E+03 (-0.1429880E+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 = 841.04103652
-Hartree energ DENC = -2635.51003534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85539201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00113197
eigenvalues EBANDS = -272.36081498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.75152817 eV
energy without entropy = 365.75039620 energy(sigma->0) = 365.75115085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3625518E+03 (-0.3496633E+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 = 841.04103652
-Hartree energ DENC = -2635.51003534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85539201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00319680
eigenvalues EBANDS = -634.91471303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.19969495 eV
energy without entropy = 3.19649816 energy(sigma->0) = 3.19862935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9878920E+02 (-0.9843966E+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 = 841.04103652
-Hartree energ DENC = -2635.51003534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85539201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02158338
eigenvalues EBANDS = -733.72229664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58950207 eV
energy without entropy = -95.61108546 energy(sigma->0) = -95.59669653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4633522E+01 (-0.4622496E+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 = 841.04103652
-Hartree energ DENC = -2635.51003534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85539201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02866735
eigenvalues EBANDS = -738.36290297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22302443 eV
energy without entropy = -100.25169178 energy(sigma->0) = -100.23258021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9339750E-01 (-0.9334574E-01)
number of electron 49.9999902 magnetization
augmentation part 2.6719456 magnetization
Broyden mixing:
rms(total) = 0.22228E+01 rms(broyden)= 0.22218E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2635.51003534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85539201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02824409
eigenvalues EBANDS = -738.45587721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31642193 eV
energy without entropy = -100.34466602 energy(sigma->0) = -100.32583663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8630491E+01 (-0.3101433E+01)
number of electron 49.9999918 magnetization
augmentation part 2.1082129 magnetization
Broyden mixing:
rms(total) = 0.11666E+01 rms(broyden)= 0.11662E+01
rms(prec ) = 0.12989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2738.42158583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62734340
PAW double counting = 3106.77596782 -3045.18934910
entropy T*S EENTRO = 0.02338430
eigenvalues EBANDS = -632.17787947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68593116 eV
energy without entropy = -91.70931546 energy(sigma->0) = -91.69372593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8045366E+00 (-0.1829876E+00)
number of electron 49.9999920 magnetization
augmentation part 2.0218444 magnetization
Broyden mixing:
rms(total) = 0.48407E+00 rms(broyden)= 0.48400E+00
rms(prec ) = 0.58905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
1.1403 1.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2764.48505624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71610019
PAW double counting = 4730.63463009 -4669.15752110
entropy T*S EENTRO = 0.02081388
eigenvalues EBANDS = -607.28654911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88139457 eV
energy without entropy = -90.90220844 energy(sigma->0) = -90.88833253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3757011E+00 (-0.5551603E-01)
number of electron 49.9999919 magnetization
augmentation part 2.0449295 magnetization
Broyden mixing:
rms(total) = 0.16668E+00 rms(broyden)= 0.16666E+00
rms(prec ) = 0.22575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2030 1.1017 1.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2779.36583524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95782859
PAW double counting = 5450.86159016 -5389.38634819
entropy T*S EENTRO = 0.01832225
eigenvalues EBANDS = -593.26743875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50569347 eV
energy without entropy = -90.52401572 energy(sigma->0) = -90.51180089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8191060E-01 (-0.1328920E-01)
number of electron 49.9999919 magnetization
augmentation part 2.0482159 magnetization
Broyden mixing:
rms(total) = 0.42304E-01 rms(broyden)= 0.42282E-01
rms(prec ) = 0.83261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
2.3879 1.1088 1.1088 1.5254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2795.12671098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98049599
PAW double counting = 5757.28502120 -5695.86562114
entropy T*S EENTRO = 0.01724278
eigenvalues EBANDS = -578.39039843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42378287 eV
energy without entropy = -90.44102564 energy(sigma->0) = -90.42953046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4653365E-02 (-0.4691251E-02)
number of electron 49.9999919 magnetization
augmentation part 2.0371250 magnetization
Broyden mixing:
rms(total) = 0.32107E-01 rms(broyden)= 0.32093E-01
rms(prec ) = 0.53594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
2.2879 2.2879 0.9240 1.1287 1.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2803.81986388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35246900
PAW double counting = 5794.72608200 -5733.32179694
entropy T*S EENTRO = 0.01663162
eigenvalues EBANDS = -570.04883902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41912950 eV
energy without entropy = -90.43576112 energy(sigma->0) = -90.42467337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4034425E-02 (-0.7713002E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0405284 magnetization
Broyden mixing:
rms(total) = 0.12179E-01 rms(broyden)= 0.12176E-01
rms(prec ) = 0.30545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
2.6607 1.9481 1.0043 1.2428 1.2254 1.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2804.46969754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28327764
PAW double counting = 5737.66086887 -5676.22144390
entropy T*S EENTRO = 0.01632855
eigenvalues EBANDS = -569.36868526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42316393 eV
energy without entropy = -90.43949248 energy(sigma->0) = -90.42860678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3387934E-02 (-0.6516840E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0443686 magnetization
Broyden mixing:
rms(total) = 0.13108E-01 rms(broyden)= 0.13099E-01
rms(prec ) = 0.22968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.6314 2.5699 0.9489 1.1231 1.1231 1.0814 1.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2806.92698340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36134177
PAW double counting = 5740.14918640 -5678.69937062
entropy T*S EENTRO = 0.01594862
eigenvalues EBANDS = -567.00286235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42655186 eV
energy without entropy = -90.44250048 energy(sigma->0) = -90.43186807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2421444E-02 (-0.1633938E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0424384 magnetization
Broyden mixing:
rms(total) = 0.74659E-02 rms(broyden)= 0.74642E-02
rms(prec ) = 0.14484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6323
3.2391 2.5653 1.9495 0.9281 1.0872 1.0872 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2807.87281107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35800723
PAW double counting = 5725.14521292 -5663.69434309
entropy T*S EENTRO = 0.01588522
eigenvalues EBANDS = -566.05711223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42897330 eV
energy without entropy = -90.44485852 energy(sigma->0) = -90.43426838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3169503E-02 (-0.1443037E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0410550 magnetization
Broyden mixing:
rms(total) = 0.67196E-02 rms(broyden)= 0.67164E-02
rms(prec ) = 0.99520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7066
4.3663 2.4205 2.4205 1.1490 1.1490 1.0578 0.8822 0.9569 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2809.29176821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39187412
PAW double counting = 5733.64739398 -5672.19656391
entropy T*S EENTRO = 0.01571483
eigenvalues EBANDS = -564.67498133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43214281 eV
energy without entropy = -90.44785764 energy(sigma->0) = -90.43738109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1623831E-02 (-0.3074491E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0401921 magnetization
Broyden mixing:
rms(total) = 0.53682E-02 rms(broyden)= 0.53673E-02
rms(prec ) = 0.76445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
4.8494 2.5026 2.5026 1.0625 1.0625 1.1507 1.1087 1.1087 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2809.79113078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40579688
PAW double counting = 5737.00663135 -5675.55791564
entropy T*S EENTRO = 0.01562413
eigenvalues EBANDS = -564.18896030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43376664 eV
energy without entropy = -90.44939077 energy(sigma->0) = -90.43897468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1391302E-02 (-0.1089015E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0424371 magnetization
Broyden mixing:
rms(total) = 0.39401E-02 rms(broyden)= 0.39343E-02
rms(prec ) = 0.54727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8414
5.9229 2.8706 2.5819 1.7821 1.0201 1.0201 1.1110 1.1110 0.9842 0.9842
0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2809.69595474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39035944
PAW double counting = 5730.88532134 -5669.43207486
entropy T*S EENTRO = 0.01561382
eigenvalues EBANDS = -564.27461066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43515794 eV
energy without entropy = -90.45077177 energy(sigma->0) = -90.44036255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.7955708E-03 (-0.1442187E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0423735 magnetization
Broyden mixing:
rms(total) = 0.33637E-02 rms(broyden)= 0.33635E-02
rms(prec ) = 0.42019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8582
6.4157 3.0423 2.3151 2.3151 1.0198 1.0198 1.1313 1.1313 1.0195 1.0195
0.9844 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2809.75149843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38859963
PAW double counting = 5731.76386436 -5670.31142606
entropy T*S EENTRO = 0.01563079
eigenvalues EBANDS = -564.21731152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43595351 eV
energy without entropy = -90.45158430 energy(sigma->0) = -90.44116378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3073044E-03 (-0.8171320E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0422947 magnetization
Broyden mixing:
rms(total) = 0.18606E-02 rms(broyden)= 0.18600E-02
rms(prec ) = 0.23803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9397
6.9724 3.5242 2.4622 2.3615 1.7234 1.0592 1.0592 1.1343 1.1343 1.0089
1.0089 0.8835 0.8835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2809.69898659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38414633
PAW double counting = 5732.21307040 -5670.75984217
entropy T*S EENTRO = 0.01561432
eigenvalues EBANDS = -564.26645083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43626082 eV
energy without entropy = -90.45187514 energy(sigma->0) = -90.44146559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1868164E-03 (-0.9230202E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0415200 magnetization
Broyden mixing:
rms(total) = 0.88429E-03 rms(broyden)= 0.88228E-03
rms(prec ) = 0.11084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9196
7.1960 3.9987 2.6340 2.1567 1.7819 1.0429 1.0429 1.1067 1.1067 1.1015
1.1015 0.9758 0.8471 0.7820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2809.76806968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38907300
PAW double counting = 5736.23325993 -5674.78124527
entropy T*S EENTRO = 0.01560398
eigenvalues EBANDS = -564.20125730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43644763 eV
energy without entropy = -90.45205161 energy(sigma->0) = -90.44164896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3050969E-04 (-0.9471718E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0415254 magnetization
Broyden mixing:
rms(total) = 0.97240E-03 rms(broyden)= 0.97228E-03
rms(prec ) = 0.11755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9043
7.3690 3.9878 2.6281 2.0699 2.0699 1.0859 1.0859 1.1711 1.1711 1.1992
1.1992 0.9936 0.8703 0.8319 0.8319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2809.76074663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38870716
PAW double counting = 5735.78200637 -5674.33002053
entropy T*S EENTRO = 0.01561431
eigenvalues EBANDS = -564.20822654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43647814 eV
energy without entropy = -90.45209245 energy(sigma->0) = -90.44168291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.3771613E-04 (-0.7392711E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0415669 magnetization
Broyden mixing:
rms(total) = 0.73721E-03 rms(broyden)= 0.73713E-03
rms(prec ) = 0.93194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
7.5388 4.2914 2.7111 2.7111 2.0838 1.0756 1.0756 1.1195 1.1195 1.2476
1.1678 1.1678 0.9125 0.8896 0.8896 0.7886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2809.75623963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38877495
PAW double counting = 5734.60966924 -5673.15780052
entropy T*S EENTRO = 0.01562415
eigenvalues EBANDS = -564.21273176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43651586 eV
energy without entropy = -90.45214001 energy(sigma->0) = -90.44172391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1298142E-04 (-0.5132935E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0416216 magnetization
Broyden mixing:
rms(total) = 0.31377E-03 rms(broyden)= 0.31362E-03
rms(prec ) = 0.39479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9288
7.6499 4.6494 2.7984 2.7083 2.0426 1.7004 1.2041 1.2041 1.0799 1.0799
1.1305 1.1305 0.9540 0.9540 0.8854 0.8854 0.7319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2809.74111259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38796727
PAW double counting = 5734.01595004 -5672.56386680
entropy T*S EENTRO = 0.01561589
eigenvalues EBANDS = -564.22727037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43652884 eV
energy without entropy = -90.45214473 energy(sigma->0) = -90.44173414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3153649E-05 (-0.7190771E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0416216 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.04103652
-Hartree energ DENC = -2809.73279708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38740727
PAW double counting = 5733.88731054 -5672.43503418
entropy T*S EENTRO = 0.01560866
eigenvalues EBANDS = -564.23521492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43653199 eV
energy without entropy = -90.45214065 energy(sigma->0) = -90.44173488
--------------------------------------------------------------------------------------------------------
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 -79.6809 2 -79.7554 3 -79.6631 4 -79.6157 5 -93.0825
6 -93.1295 7 -92.9784 8 -92.9197 9 -39.6092 10 -39.5976
11 -39.6780 12 -39.6569 13 -39.6341 14 -39.5982 15 -39.8263
16 -39.8690 17 -39.9691 18 -43.8826
E-fermi : -5.7957 XC(G=0): -2.6575 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2058 2.00000
2 -24.0194 2.00000
3 -23.6911 2.00000
4 -23.3457 2.00000
5 -14.1172 2.00000
6 -13.4280 2.00000
7 -12.6477 2.00000
8 -11.6189 2.00000
9 -10.6195 2.00000
10 -9.7219 2.00000
11 -9.4650 2.00000
12 -9.2640 2.00000
13 -9.0427 2.00000
14 -8.6142 2.00000
15 -8.4586 2.00000
16 -8.2268 2.00000
17 -7.9382 2.00000
18 -7.7726 2.00000
19 -7.1465 2.00000
20 -6.9126 2.00000
21 -6.7671 2.00000
22 -6.5805 2.00000
23 -6.3272 2.00111
24 -6.2162 2.01131
25 -5.9589 1.98806
26 -0.0305 0.00000
27 0.0412 0.00000
28 0.5339 0.00000
29 0.6489 0.00000
30 0.7203 0.00000
31 1.0843 0.00000
32 1.3628 0.00000
33 1.4909 0.00000
34 1.6326 0.00000
35 1.6494 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2063 2.00000
2 -24.0199 2.00000
3 -23.6915 2.00000
4 -23.3462 2.00000
5 -14.1174 2.00000
6 -13.4283 2.00000
7 -12.6483 2.00000
8 -11.6193 2.00000
9 -10.6191 2.00000
10 -9.7215 2.00000
11 -9.4676 2.00000
12 -9.2644 2.00000
13 -9.0425 2.00000
14 -8.6147 2.00000
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17 -7.9393 2.00000
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19 -7.1488 2.00000
20 -6.9145 2.00000
21 -6.7678 2.00000
22 -6.5814 2.00000
23 -6.3299 2.00104
24 -6.2108 2.01243
25 -5.9639 1.99964
26 -0.0021 0.00000
27 0.1411 0.00000
28 0.5810 0.00000
29 0.6659 0.00000
30 0.7721 0.00000
31 0.9222 0.00000
32 1.2354 0.00000
33 1.4223 0.00000
34 1.6087 0.00000
35 1.6902 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2063 2.00000
2 -24.0199 2.00000
3 -23.6915 2.00000
4 -23.3462 2.00000
5 -14.1171 2.00000
6 -13.4281 2.00000
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8 -11.6195 2.00000
9 -10.6175 2.00000
10 -9.7227 2.00000
11 -9.4656 2.00000
12 -9.2648 2.00000
13 -9.0425 2.00000
14 -8.6131 2.00000
15 -8.4620 2.00000
16 -8.2289 2.00000
17 -7.9424 2.00000
18 -7.7727 2.00000
19 -7.1456 2.00000
20 -6.9147 2.00000
21 -6.7711 2.00000
22 -6.5800 2.00000
23 -6.3237 2.00121
24 -6.2167 2.01122
25 -5.9540 1.97584
26 -0.0123 0.00000
27 0.0673 0.00000
28 0.5018 0.00000
29 0.6571 0.00000
30 0.9505 0.00000
31 0.9724 0.00000
32 1.0715 0.00000
33 1.4015 0.00000
34 1.5620 0.00000
35 1.7064 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2063 2.00000
2 -24.0200 2.00000
3 -23.6915 2.00000
4 -23.3462 2.00000
5 -14.1175 2.00000
6 -13.4280 2.00000
7 -12.6482 2.00000
8 -11.6197 2.00000
9 -10.6193 2.00000
10 -9.7225 2.00000
11 -9.4662 2.00000
12 -9.2658 2.00000
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20 -6.9114 2.00000
21 -6.7682 2.00000
22 -6.5804 2.00000
23 -6.3292 2.00106
24 -6.2183 2.01091
25 -5.9595 1.98963
26 -0.0072 0.00000
27 0.1595 0.00000
28 0.4735 0.00000
29 0.6745 0.00000
30 0.7726 0.00000
31 1.0047 0.00000
32 1.1734 0.00000
33 1.3986 0.00000
34 1.5745 0.00000
35 1.6649 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2063 2.00000
2 -24.0199 2.00000
3 -23.6916 2.00000
4 -23.3461 2.00000
5 -14.1171 2.00000
6 -13.4281 2.00000
7 -12.6493 2.00000
8 -11.6193 2.00000
9 -10.6169 2.00000
10 -9.7219 2.00000
11 -9.4678 2.00000
12 -9.2648 2.00000
13 -9.0418 2.00000
14 -8.6130 2.00000
15 -8.4618 2.00000
16 -8.2282 2.00000
17 -7.9428 2.00000
18 -7.7727 2.00000
19 -7.1475 2.00000
20 -6.9153 2.00000
21 -6.7707 2.00000
22 -6.5802 2.00000
23 -6.3257 2.00115
24 -6.2106 2.01247
25 -5.9582 1.98633
26 0.0176 0.00000
27 0.1270 0.00000
28 0.5900 0.00000
29 0.7191 0.00000
30 0.8436 0.00000
31 1.0189 0.00000
32 1.1969 0.00000
33 1.2610 0.00000
34 1.4647 0.00000
35 1.5391 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2063 2.00000
2 -24.0198 2.00000
3 -23.6915 2.00000
4 -23.3462 2.00000
5 -14.1172 2.00000
6 -13.4277 2.00000
7 -12.6494 2.00000
8 -11.6196 2.00000
9 -10.6171 2.00000
10 -9.7229 2.00000
11 -9.4663 2.00000
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14 -8.6114 2.00000
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16 -8.2300 2.00000
17 -7.9430 2.00000
18 -7.7727 2.00000
19 -7.1464 2.00000
20 -6.9122 2.00000
21 -6.7712 2.00000
22 -6.5791 2.00000
23 -6.3252 2.00117
24 -6.2180 2.01097
25 -5.9536 1.97483
26 0.0232 0.00000
27 0.1397 0.00000
28 0.5230 0.00000
29 0.6853 0.00000
30 0.8186 0.00000
31 1.0131 0.00000
32 1.1062 0.00000
33 1.2781 0.00000
34 1.4562 0.00000
35 1.7555 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2061 2.00000
2 -24.0199 2.00000
3 -23.6915 2.00000
4 -23.3463 2.00000
5 -14.1175 2.00000
6 -13.4280 2.00000
7 -12.6484 2.00000
8 -11.6194 2.00000
9 -10.6186 2.00000
10 -9.7217 2.00000
11 -9.4682 2.00000
12 -9.2659 2.00000
13 -9.0404 2.00000
14 -8.6129 2.00000
15 -8.4590 2.00000
16 -8.2275 2.00000
17 -7.9400 2.00000
18 -7.7734 2.00000
19 -7.1497 2.00000
20 -6.9122 2.00000
21 -6.7678 2.00000
22 -6.5807 2.00000
23 -6.3313 2.00101
24 -6.2120 2.01217
25 -5.9635 1.99874
26 0.0097 0.00000
27 0.2367 0.00000
28 0.6203 0.00000
29 0.6694 0.00000
30 0.8069 0.00000
31 0.9818 0.00000
32 1.1841 0.00000
33 1.2633 0.00000
34 1.3919 0.00000
35 1.5559 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2059 2.00000
2 -24.0195 2.00000
3 -23.6910 2.00000
4 -23.3458 2.00000
5 -14.1170 2.00000
6 -13.4276 2.00000
7 -12.6492 2.00000
8 -11.6190 2.00000
9 -10.6162 2.00000
10 -9.7218 2.00000
11 -9.4681 2.00000
12 -9.2660 2.00000
13 -9.0394 2.00000
14 -8.6108 2.00000
15 -8.4617 2.00000
16 -8.2287 2.00000
17 -7.9430 2.00000
18 -7.7723 2.00000
19 -7.1476 2.00000
20 -6.9125 2.00000
21 -6.7705 2.00000
22 -6.5790 2.00000
23 -6.3265 2.00113
24 -6.2112 2.01234
25 -5.9573 1.98421
26 0.0492 0.00000
27 0.1940 0.00000
28 0.5858 0.00000
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30 0.9483 0.00000
31 1.0800 0.00000
32 1.1342 0.00000
33 1.2820 0.00000
34 1.4172 0.00000
35 1.5395 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
13.679 -16.761 -0.039 -0.020 0.002 0.049 0.025 -0.003
-16.761 20.566 0.049 0.025 -0.003 -0.062 -0.032 0.004
-0.039 0.049 -10.243 0.015 -0.038 12.652 -0.020 0.051
-0.020 0.025 0.015 -10.252 0.065 -0.020 12.664 -0.086
0.002 -0.003 -0.038 0.065 -10.343 0.051 -0.086 12.786
0.049 -0.062 12.652 -0.020 0.051 -15.547 0.026 -0.068
0.025 -0.032 -0.020 12.664 -0.086 0.026 -15.563 0.116
-0.003 0.004 0.051 -0.086 12.786 -0.068 0.116 -15.727
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.134 0.067 -0.009 0.054 0.027 -0.004
0.577 0.140 0.125 0.063 -0.008 0.024 0.012 -0.001
0.134 0.125 2.264 -0.028 0.076 0.276 -0.020 0.052
0.067 0.063 -0.028 2.298 -0.130 -0.020 0.292 -0.089
-0.009 -0.008 0.076 -0.130 2.467 0.052 -0.089 0.414
0.054 0.024 0.276 -0.020 0.052 0.038 -0.006 0.015
0.027 0.012 -0.020 0.292 -0.089 -0.006 0.043 -0.025
-0.004 -0.001 0.052 -0.089 0.414 0.015 -0.025 0.078
------------------------ 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 -0.24482 883.59063 -42.30680 -54.16009 -59.10828 -602.58509
Hartree 725.31042 1333.69863 750.74275 -52.81991 -29.37244 -425.64006
E(xc) -204.11087 -203.58963 -204.41583 0.04266 -0.06288 -0.38157
Local -1298.47105 -2775.69597 -1302.50402 112.82187 84.18691 1011.52369
n-local 17.08059 16.39422 16.11973 0.45175 -0.64303 -0.25390
augment 6.82808 6.76689 8.14334 -0.46312 0.31619 0.70748
Kinetic 743.03074 728.30766 763.76255 -5.82137 4.73299 16.51889
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0438461 -2.9945128 -2.9252346 0.0517948 0.0494597 -0.1105371
in kB -4.8767812 -4.7977405 -4.6867446 0.0829845 0.0792432 -0.1771000
external PRESSURE = -4.7870887 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
-----------------------------------------------------------------------------------------------
-.287E+02 0.170E+03 0.569E+02 0.297E+02 -.185E+03 -.650E+02 -.912E+00 0.158E+02 0.798E+01 -.163E-03 -.140E-04 0.581E-03
-.551E+02 -.371E+02 0.141E+03 0.509E+02 0.320E+02 -.158E+03 0.428E+01 0.510E+01 0.167E+02 0.332E-03 0.246E-03 0.122E-03
0.137E+02 0.523E+02 -.128E+03 -.104E+01 -.536E+02 0.138E+03 -.127E+02 0.147E+01 -.927E+01 -.773E-06 -.248E-03 0.101E-03
0.105E+03 -.165E+03 0.200E+02 -.139E+03 0.175E+03 -.324E+02 0.346E+02 -.101E+02 0.124E+02 -.577E-03 0.635E-03 0.102E-03
0.110E+03 0.135E+03 0.482E+00 -.113E+03 -.137E+03 -.692E+00 0.273E+01 0.209E+01 0.149E+00 -.347E-03 -.521E-04 0.536E-03
-.157E+03 0.658E+02 0.152E+02 0.161E+03 -.668E+02 -.145E+02 -.375E+01 0.950E+00 -.563E+00 0.742E-03 -.111E-02 0.700E-03
0.810E+02 -.269E+02 -.144E+03 -.827E+02 0.283E+02 0.147E+03 0.174E+01 -.148E+01 -.270E+01 -.659E-04 0.453E-03 -.221E-03
-.195E+02 -.144E+03 0.401E+02 0.189E+02 0.147E+03 -.401E+02 0.568E+00 -.321E+01 -.742E-02 -.157E-03 0.168E-02 0.723E-04
0.930E+01 0.439E+02 -.237E+02 -.932E+01 -.466E+02 0.254E+02 0.338E-01 0.271E+01 -.167E+01 -.460E-04 -.644E-04 0.626E-04
0.441E+02 0.132E+02 0.278E+02 -.465E+02 -.130E+02 -.298E+02 0.246E+01 -.174E+00 0.196E+01 -.432E-04 -.230E-04 0.816E-04
-.325E+02 0.298E+02 0.313E+02 0.340E+02 -.317E+02 -.335E+02 -.150E+01 0.185E+01 0.219E+01 0.762E-04 -.109E-03 -.316E-04
-.416E+02 -.197E+00 -.310E+02 0.435E+02 0.831E+00 0.334E+02 -.182E+01 -.635E+00 -.248E+01 0.670E-04 -.254E-04 0.101E-03
0.482E+02 0.217E+01 -.190E+02 -.514E+02 -.259E+01 0.194E+02 0.316E+01 0.416E+00 -.389E+00 -.249E-04 0.331E-04 0.177E-04
-.110E+02 -.115E+02 -.462E+02 0.125E+02 0.121E+02 0.489E+02 -.150E+01 -.552E+00 -.273E+01 -.379E-05 0.502E-04 0.254E-04
0.295E+02 -.234E+02 0.229E+02 -.324E+02 0.242E+02 -.239E+02 0.294E+01 -.755E+00 0.879E+00 0.775E-05 0.992E-04 0.483E-05
-.269E+02 -.270E+02 0.254E+02 0.290E+02 0.285E+02 -.273E+02 -.211E+01 -.143E+01 0.184E+01 -.919E-05 0.101E-03 -.355E-04
-.182E+02 -.285E+02 -.249E+02 0.187E+02 0.294E+02 0.277E+02 -.492E+00 -.935E+00 -.279E+01 -.276E-04 0.958E-04 0.447E-04
-.704E+02 -.555E+02 0.127E+02 0.777E+02 0.587E+02 -.145E+02 -.732E+01 -.328E+01 0.182E+01 -.429E-03 -.826E-04 0.128E-03
-----------------------------------------------------------------------------------------------
-.204E+02 -.787E+01 -.234E+02 0.568E-13 0.497E-13 -.249E-13 0.204E+02 0.786E+01 0.234E+02 -.670E-03 0.166E-02 0.239E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64824 2.53393 4.76779 0.121691 0.038297 -0.054965
5.56469 4.76442 3.53639 -0.005574 0.070388 -0.020895
3.25307 3.76914 6.70778 -0.028778 0.205087 0.160547
2.67305 6.41877 6.28612 0.065169 -0.010002 -0.000735
3.27479 2.51285 5.66163 -0.097522 -0.127155 -0.061783
5.97934 3.35774 4.27211 -0.056596 -0.048783 0.038178
2.56671 5.13807 7.32438 0.043446 -0.102677 -0.085222
5.37490 6.39707 3.63283 -0.021041 -0.045785 -0.000095
3.26011 1.24498 6.43995 0.008743 0.011304 -0.006198
2.10813 2.59787 4.73728 0.005923 0.002384 0.005969
6.67149 2.51078 3.27251 0.018509 -0.026284 -0.019216
6.84179 3.66456 5.44851 -0.002563 -0.000516 0.014925
1.10892 4.93767 7.50580 -0.046156 -0.012678 0.021115
3.27762 5.40289 8.60510 0.008546 0.017749 -0.001398
3.99205 6.75844 3.21578 -0.000353 0.003824 -0.031496
6.37448 7.07245 2.76041 0.010518 0.007513 -0.005185
5.57950 6.85784 5.04665 -0.010761 0.001916 0.021668
3.55200 6.78570 6.08954 -0.013200 0.015415 0.024784
-----------------------------------------------------------------------------------
total drift: 0.009688 -0.007022 0.005103
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4365319940 eV
energy without entropy= -90.4521406529 energy(sigma->0) = -90.44173488
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.217
2 1.233 2.976 0.005 4.214
3 1.235 2.978 0.004 4.217
4 1.246 2.943 0.010 4.200
5 0.671 0.960 0.312 1.943
6 0.671 0.958 0.308 1.937
7 0.675 0.960 0.299 1.933
8 0.687 0.978 0.205 1.869
9 0.152 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 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.959
User time (sec): 160.039
System time (sec): 0.920
Elapsed time (sec): 161.287
Maximum memory used (kb): 888216.
Average memory used (kb): N/A
Minor page faults: 169744
Major page faults: 0
Voluntary context switches: 4984