./iterations/neb0_image05_iter59_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:13:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.222 0.482- 5 1.64 6 1.66
2 0.526 0.476 0.411- 6 1.63 8 1.68
3 0.332 0.364 0.669- 7 1.63 5 1.65
4 0.348 0.602 0.556- 18 1.05 7 1.68 8 2.03
5 0.332 0.230 0.572- 9 1.49 10 1.51 1 1.64 3 1.65
6 0.590 0.329 0.442- 11 1.49 12 1.50 2 1.63 1 1.66
7 0.287 0.519 0.689- 13 1.48 14 1.48 3 1.63 4 1.68
8 0.504 0.641 0.431- 16 1.47 17 1.48 15 1.64 2 1.68 4 2.03
9 0.330 0.114 0.665- 5 1.49
10 0.212 0.233 0.480- 5 1.51
11 0.655 0.269 0.322- 6 1.49
12 0.689 0.340 0.554- 6 1.50
13 0.140 0.536 0.687- 7 1.48
14 0.344 0.569 0.815- 7 1.48
15 0.393 0.761 0.422- 8 1.64
16 0.531 0.681 0.292- 8 1.47
17 0.598 0.694 0.533- 8 1.48
18 0.329 0.693 0.508- 4 1.05
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)
0.469064560 0.222379210 0.481799700
0.525918260 0.475722800 0.411447060
0.332146170 0.363628630 0.668721890
0.348211720 0.601952020 0.556271650
0.332093060 0.230063140 0.571732730
0.590339140 0.328851010 0.442181830
0.286847360 0.518746580 0.688835280
0.503756260 0.640872210 0.431274640
0.329992370 0.113789770 0.665129230
0.212443600 0.232748290 0.480106080
0.654537640 0.268835430 0.322075170
0.689430210 0.339747110 0.553953750
0.140223970 0.535666120 0.687151390
0.344430740 0.569083570 0.815232800
0.393395410 0.761423060 0.422363890
0.530811110 0.681479930 0.292420430
0.597757950 0.694210810 0.532729970
0.328686590 0.693318270 0.507630480
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)
0.46906456 0.22237921 0.48179970
0.52591826 0.47572280 0.41144706
0.33214617 0.36362863 0.66872189
0.34821172 0.60195202 0.55627165
0.33209306 0.23006314 0.57173273
0.59033914 0.32885101 0.44218183
0.28684736 0.51874658 0.68883528
0.50375626 0.64087221 0.43127464
0.32999237 0.11378977 0.66512923
0.21244360 0.23274829 0.48010608
0.65453764 0.26883543 0.32207517
0.68943021 0.33974711 0.55395375
0.14022397 0.53566612 0.68715139
0.34443074 0.56908357 0.81523280
0.39339541 0.76142306 0.42236389
0.53081111 0.68147993 0.29242043
0.59775795 0.69421081 0.53272997
0.32868659 0.69331827 0.50763048
position of ions in cartesian coordinates (Angst):
4.69064560 2.22379210 4.81799700
5.25918260 4.75722800 4.11447060
3.32146170 3.63628630 6.68721890
3.48211720 6.01952020 5.56271650
3.32093060 2.30063140 5.71732730
5.90339140 3.28851010 4.42181830
2.86847360 5.18746580 6.88835280
5.03756260 6.40872210 4.31274640
3.29992370 1.13789770 6.65129230
2.12443600 2.32748290 4.80106080
6.54537640 2.68835430 3.22075170
6.89430210 3.39747110 5.53953750
1.40223970 5.35666120 6.87151390
3.44430740 5.69083570 8.15232800
3.93395410 7.61423060 4.22363890
5.30811110 6.81479930 2.92420430
5.97757950 6.94210810 5.32729970
3.28686590 6.93318270 5.07630480
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3730076E+03 (-0.1430876E+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 = 1136.81425811
-Hartree energ DENC = -2929.63606668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67084405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01154340
eigenvalues EBANDS = -267.57783697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.00755990 eV
energy without entropy = 372.99601650 energy(sigma->0) = 373.00371210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3689288E+03 (-0.3568782E+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 = 1136.81425811
-Hartree energ DENC = -2929.63606668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67084405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00443414
eigenvalues EBANDS = -636.49948662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.07880099 eV
energy without entropy = 4.07436685 energy(sigma->0) = 4.07732294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9782077E+02 (-0.9747084E+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 = 1136.81425811
-Hartree energ DENC = -2929.63606668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67084405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01177384
eigenvalues EBANDS = -734.32759754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.74197023 eV
energy without entropy = -93.75374407 energy(sigma->0) = -93.74589485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4727493E+01 (-0.4713658E+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 = 1136.81425811
-Hartree energ DENC = -2929.63606668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67084405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159874
eigenvalues EBANDS = -739.05491563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.46946342 eV
energy without entropy = -98.48106216 energy(sigma->0) = -98.47332967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1013975E+00 (-0.1013581E+00)
number of electron 50.0000022 magnetization
augmentation part 2.6607923 magnetization
Broyden mixing:
rms(total) = 0.21839E+01 rms(broyden)= 0.21830E+01
rms(prec ) = 0.26816E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -2929.63606668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67084405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159851
eigenvalues EBANDS = -739.15631290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.57086093 eV
energy without entropy = -98.58245943 energy(sigma->0) = -98.57472710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8225743E+01 (-0.2875254E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1096771 magnetization
Broyden mixing:
rms(total) = 0.11233E+01 rms(broyden)= 0.11230E+01
rms(prec ) = 0.12599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3028.59703279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15618927
PAW double counting = 3067.08865185 -3005.41702377
entropy T*S EENTRO = 0.01168000
eigenvalues EBANDS = -637.03699190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34511804 eV
energy without entropy = -90.35679804 energy(sigma->0) = -90.34901138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8446690E+00 (-0.1746782E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0243285 magnetization
Broyden mixing:
rms(total) = 0.46616E+00 rms(broyden)= 0.46609E+00
rms(prec ) = 0.57324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1282 1.4237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3054.21491413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20188996
PAW double counting = 4620.67901294 -4559.11136581
entropy T*S EENTRO = 0.01162185
eigenvalues EBANDS = -612.51610321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.50044909 eV
energy without entropy = -89.51207095 energy(sigma->0) = -89.50432304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3787414E+00 (-0.6027413E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0462810 magnetization
Broyden mixing:
rms(total) = 0.15586E+00 rms(broyden)= 0.15584E+00
rms(prec ) = 0.21915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4535
2.1652 1.0977 1.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3069.33688450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42259063
PAW double counting = 5305.74107347 -5244.17031495
entropy T*S EENTRO = 0.01161538
eigenvalues EBANDS = -598.23919700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12170766 eV
energy without entropy = -89.13332305 energy(sigma->0) = -89.12557946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8502977E-01 (-0.1251072E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0483356 magnetization
Broyden mixing:
rms(total) = 0.43268E-01 rms(broyden)= 0.43246E-01
rms(prec ) = 0.90182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
2.3497 1.1093 1.1093 1.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3084.92677385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37697113
PAW double counting = 5579.68673917 -5518.16558007
entropy T*S EENTRO = 0.01161719
eigenvalues EBANDS = -583.46906076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03667789 eV
energy without entropy = -89.04829508 energy(sigma->0) = -89.04055029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1099277E-01 (-0.4106296E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0376489 magnetization
Broyden mixing:
rms(total) = 0.31367E-01 rms(broyden)= 0.31354E-01
rms(prec ) = 0.58407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5888
2.3859 2.3859 0.9211 1.1255 1.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3093.60800317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73118391
PAW double counting = 5619.35083442 -5557.84335115
entropy T*S EENTRO = 0.01161816
eigenvalues EBANDS = -575.11737660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02568512 eV
energy without entropy = -89.03730328 energy(sigma->0) = -89.02955784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2299485E-02 (-0.9157300E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0423288 magnetization
Broyden mixing:
rms(total) = 0.12304E-01 rms(broyden)= 0.12299E-01
rms(prec ) = 0.32066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
2.6989 2.1876 0.9747 1.1786 1.1502 1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3096.04681302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70886539
PAW double counting = 5553.87680659 -5492.32937762
entropy T*S EENTRO = 0.01161805
eigenvalues EBANDS = -572.69849330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02798460 eV
energy without entropy = -89.03960266 energy(sigma->0) = -89.03185729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.2386233E-02 (-0.2501866E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0422554 magnetization
Broyden mixing:
rms(total) = 0.99392E-02 rms(broyden)= 0.99379E-02
rms(prec ) = 0.22071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6303
2.9740 2.6145 1.4456 0.9468 1.1946 1.1184 1.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3098.60315907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78931801
PAW double counting = 5559.63554054 -5498.08355099
entropy T*S EENTRO = 0.01161809
eigenvalues EBANDS = -570.22954672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03037084 eV
energy without entropy = -89.04198892 energy(sigma->0) = -89.03424353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.5137782E-02 (-0.1435869E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0428887 magnetization
Broyden mixing:
rms(total) = 0.68808E-02 rms(broyden)= 0.68794E-02
rms(prec ) = 0.12546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7291
3.7476 2.3714 2.3714 0.9294 1.1092 1.1092 1.0974 1.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3100.15382898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78599357
PAW double counting = 5545.05526868 -5483.49355392
entropy T*S EENTRO = 0.01161781
eigenvalues EBANDS = -568.69041509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03550862 eV
energy without entropy = -89.04712643 energy(sigma->0) = -89.03938122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2941957E-02 (-0.8709414E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0412021 magnetization
Broyden mixing:
rms(total) = 0.34365E-02 rms(broyden)= 0.34341E-02
rms(prec ) = 0.69625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8195
4.8587 2.5664 2.2983 0.9041 1.1039 1.1729 1.1729 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3101.30688327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82067175
PAW double counting = 5557.53585136 -5495.97805394
entropy T*S EENTRO = 0.01161805
eigenvalues EBANDS = -567.57106383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03845058 eV
energy without entropy = -89.05006863 energy(sigma->0) = -89.04232326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2711948E-02 (-0.4230420E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0411649 magnetization
Broyden mixing:
rms(total) = 0.24452E-02 rms(broyden)= 0.24438E-02
rms(prec ) = 0.42193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8714
5.6975 2.6963 2.2563 1.6965 0.9248 0.9771 1.1187 1.1187 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3101.47367710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80989563
PAW double counting = 5554.56647418 -5493.00865464
entropy T*S EENTRO = 0.01161821
eigenvalues EBANDS = -567.39622811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04116252 eV
energy without entropy = -89.05278074 energy(sigma->0) = -89.04503526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1210629E-02 (-0.8941107E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0414447 magnetization
Broyden mixing:
rms(total) = 0.12370E-02 rms(broyden)= 0.12368E-02
rms(prec ) = 0.23920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9722
6.3209 2.9916 2.4546 2.0892 1.1747 1.1747 1.3422 1.1451 1.1451 0.9281
0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3101.46520697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80420497
PAW double counting = 5555.15106717 -5493.59275131
entropy T*S EENTRO = 0.01161811
eigenvalues EBANDS = -567.40071443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04237315 eV
energy without entropy = -89.05399127 energy(sigma->0) = -89.04624586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.9436486E-03 (-0.1619451E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0417120 magnetization
Broyden mixing:
rms(total) = 0.15934E-02 rms(broyden)= 0.15923E-02
rms(prec ) = 0.21680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9506
6.6465 3.1968 2.5938 1.7994 1.7994 1.1153 1.1153 1.1458 1.1458 0.9659
0.9659 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3101.45007865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80077867
PAW double counting = 5555.51537673 -5493.95679483
entropy T*S EENTRO = 0.01161803
eigenvalues EBANDS = -567.41362605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04331680 eV
energy without entropy = -89.05493483 energy(sigma->0) = -89.04718948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1993464E-03 (-0.5485980E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0415448 magnetization
Broyden mixing:
rms(total) = 0.92943E-03 rms(broyden)= 0.92860E-03
rms(prec ) = 0.12615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9170
7.0536 3.5572 2.5471 2.1678 1.3811 1.1174 1.1174 0.9254 0.9254 1.0791
1.0791 0.9854 0.9854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3101.46184556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80180225
PAW double counting = 5555.38941351 -5493.83124964
entropy T*S EENTRO = 0.01161813
eigenvalues EBANDS = -567.40266414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04351615 eV
energy without entropy = -89.05513428 energy(sigma->0) = -89.04738886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5671886E-04 (-0.1482624E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0415914 magnetization
Broyden mixing:
rms(total) = 0.65445E-03 rms(broyden)= 0.65425E-03
rms(prec ) = 0.90047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9553
7.3230 3.9255 2.5546 2.2746 1.7177 1.2193 1.2193 1.1700 1.1700 0.9155
0.9997 0.9997 0.9428 0.9428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3101.44505282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80049902
PAW double counting = 5555.10687839 -5493.54856045
entropy T*S EENTRO = 0.01161812
eigenvalues EBANDS = -567.41836443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04357287 eV
energy without entropy = -89.05519099 energy(sigma->0) = -89.04744557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.1085456E-03 (-0.2566773E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0415114 magnetization
Broyden mixing:
rms(total) = 0.54035E-03 rms(broyden)= 0.53975E-03
rms(prec ) = 0.71213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9555
7.4426 4.2143 2.7000 2.7000 1.9405 1.1494 1.1494 1.2387 1.1502 1.1502
0.9107 0.9107 0.9395 0.9152 0.8218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3101.44339891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80081106
PAW double counting = 5555.18153233 -5493.62341497
entropy T*S EENTRO = 0.01161811
eigenvalues EBANDS = -567.42023834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04368141 eV
energy without entropy = -89.05529953 energy(sigma->0) = -89.04755412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3099576E-04 (-0.4105174E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0414856 magnetization
Broyden mixing:
rms(total) = 0.33322E-03 rms(broyden)= 0.33317E-03
rms(prec ) = 0.42542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9634
7.7376 4.5360 2.6840 2.6840 1.9451 1.4871 1.2091 1.2091 0.9632 0.9632
1.1478 1.1478 0.9535 0.9535 0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3101.43802030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80068932
PAW double counting = 5555.05499094 -5493.49682393
entropy T*S EENTRO = 0.01161811
eigenvalues EBANDS = -567.42557584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04371241 eV
energy without entropy = -89.05533051 energy(sigma->0) = -89.04758511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1069417E-04 (-0.6113958E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0415109 magnetization
Broyden mixing:
rms(total) = 0.25187E-03 rms(broyden)= 0.25156E-03
rms(prec ) = 0.32338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9176
7.8301 4.6866 2.6819 2.5094 2.0932 1.5356 0.9348 0.9348 1.0959 1.0959
1.1343 1.1343 1.1183 1.1183 0.9537 0.9242 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3101.43732393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80059761
PAW double counting = 5555.04699372 -5493.48873847
entropy T*S EENTRO = 0.01161810
eigenvalues EBANDS = -567.42627944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04372310 eV
energy without entropy = -89.05534120 energy(sigma->0) = -89.04759580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2749717E-05 (-0.8819975E-07)
number of electron 50.0000020 magnetization
augmentation part 2.0415109 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.81425811
-Hartree energ DENC = -3101.43914106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80067919
PAW double counting = 5555.01714140 -5493.45888993
entropy T*S EENTRO = 0.01161810
eigenvalues EBANDS = -567.42454287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.04372585 eV
energy without entropy = -89.05534396 energy(sigma->0) = -89.04759855
--------------------------------------------------------------------------------------------------------
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 -79.5413 2 -79.3053 3 -79.9473 4 -80.4788 5 -93.1820
6 -92.9527 7 -93.5199 8 -93.0085 9 -39.6285 10 -39.6649
11 -39.4703 12 -39.4768 13 -40.1079 14 -40.0718 15 -39.1275
16 -38.9743 17 -39.6072 18 -43.3723
E-fermi : -5.0797 XC(G=0): -2.5870 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7989 2.00000
2 -24.0906 2.00000
3 -23.6568 2.00000
4 -23.1092 2.00000
5 -14.7430 2.00000
6 -13.3944 2.00000
7 -13.1702 2.00000
8 -11.5940 2.00000
9 -10.6137 2.00000
10 -10.2244 2.00000
11 -9.5630 2.00000
12 -9.3071 2.00000
13 -9.2317 2.00000
14 -8.9105 2.00000
15 -8.3872 2.00000
16 -8.2835 2.00000
17 -8.1564 2.00000
18 -7.4742 2.00000
19 -7.3292 2.00000
20 -7.0099 2.00000
21 -6.8652 2.00000
22 -6.4596 2.00000
23 -6.2437 2.00000
24 -5.8393 2.00000
25 -5.2434 1.98925
26 -0.0609 -0.00000
27 0.0861 -0.00000
28 0.2586 0.00000
29 0.6586 0.00000
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31 1.0490 0.00000
32 1.3189 0.00000
33 1.5637 0.00000
34 1.6193 0.00000
35 1.6552 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7995 2.00000
2 -24.0911 2.00000
3 -23.6573 2.00000
4 -23.1097 2.00000
5 -14.7433 2.00000
6 -13.3949 2.00000
7 -13.1705 2.00000
8 -11.5946 2.00000
9 -10.6128 2.00000
10 -10.2253 2.00000
11 -9.5636 2.00000
12 -9.3074 2.00000
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14 -8.9099 2.00000
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19 -7.3303 2.00000
20 -7.0113 2.00000
21 -6.8667 2.00000
22 -6.4609 2.00000
23 -6.2428 2.00000
24 -5.8419 2.00000
25 -5.2444 1.99169
26 0.0020 -0.00000
27 0.2328 -0.00000
28 0.2843 0.00000
29 0.6016 0.00000
30 0.7277 0.00000
31 1.0131 0.00000
32 1.1564 0.00000
33 1.4902 0.00000
34 1.5319 0.00000
35 1.7104 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.7994 2.00000
2 -24.0911 2.00000
3 -23.6572 2.00000
4 -23.1098 2.00000
5 -14.7426 2.00000
6 -13.3964 2.00000
7 -13.1708 2.00000
8 -11.5931 2.00000
9 -10.6101 2.00000
10 -10.2245 2.00000
11 -9.5647 2.00000
12 -9.3207 2.00000
13 -9.2306 2.00000
14 -8.9089 2.00000
15 -8.3875 2.00000
16 -8.2852 2.00000
17 -8.1540 2.00000
18 -7.4736 2.00000
19 -7.3264 2.00000
20 -7.0087 2.00000
21 -6.8589 2.00000
22 -6.4592 2.00000
23 -6.2424 2.00000
24 -5.8474 2.00000
25 -5.2530 2.01032
26 -0.0387 -0.00000
27 0.1270 -0.00000
28 0.3056 0.00000
29 0.6677 0.00000
30 0.8901 0.00000
31 1.0710 0.00000
32 1.2366 0.00000
33 1.4230 0.00000
34 1.5632 0.00000
35 1.6382 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7994 2.00000
2 -24.0912 2.00000
3 -23.6572 2.00000
4 -23.1097 2.00000
5 -14.7433 2.00000
6 -13.3948 2.00000
7 -13.1704 2.00000
8 -11.5946 2.00000
9 -10.6136 2.00000
10 -10.2249 2.00000
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12 -9.3076 2.00000
13 -9.2332 2.00000
14 -8.9108 2.00000
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17 -8.1572 2.00000
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20 -7.0090 2.00000
21 -6.8662 2.00000
22 -6.4619 2.00000
23 -6.2445 2.00000
24 -5.8401 2.00000
25 -5.2435 1.98959
26 -0.0195 -0.00000
27 0.1561 -0.00000
28 0.2775 0.00000
29 0.5844 0.00000
30 0.8031 0.00000
31 1.0800 0.00000
32 1.2777 0.00000
33 1.4361 0.00000
34 1.5836 0.00000
35 1.6928 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.7993 2.00000
2 -24.0912 2.00000
3 -23.6571 2.00000
4 -23.1097 2.00000
5 -14.7425 2.00000
6 -13.3965 2.00000
7 -13.1708 2.00000
8 -11.5931 2.00000
9 -10.6089 2.00000
10 -10.2248 2.00000
11 -9.5647 2.00000
12 -9.3207 2.00000
13 -9.2313 2.00000
14 -8.9077 2.00000
15 -8.3873 2.00000
16 -8.2853 2.00000
17 -8.1548 2.00000
18 -7.4732 2.00000
19 -7.3263 2.00000
20 -7.0094 2.00000
21 -6.8596 2.00000
22 -6.4596 2.00000
23 -6.2408 2.00000
24 -5.8495 2.00000
25 -5.2530 2.01049
26 0.0439 -0.00000
27 0.1986 -0.00000
28 0.3707 0.00000
29 0.6324 0.00000
30 0.7981 0.00000
31 1.0341 0.00000
32 1.1980 0.00000
33 1.3768 0.00000
34 1.4309 0.00000
35 1.5255 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.7993 2.00000
2 -24.0911 2.00000
3 -23.6572 2.00000
4 -23.1097 2.00000
5 -14.7426 2.00000
6 -13.3964 2.00000
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14 -8.9088 2.00000
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17 -8.1541 2.00000
18 -7.4736 2.00000
19 -7.3267 2.00000
20 -7.0070 2.00000
21 -6.8591 2.00000
22 -6.4608 2.00000
23 -6.2424 2.00000
24 -5.8475 2.00000
25 -5.2524 2.00910
26 -0.0250 -0.00000
27 0.1129 -0.00000
28 0.4262 0.00000
29 0.6875 0.00000
30 0.9184 0.00000
31 1.0510 0.00000
32 1.1947 0.00000
33 1.3251 0.00000
34 1.4476 0.00000
35 1.6097 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.7994 2.00000
2 -24.0910 2.00000
3 -23.6572 2.00000
4 -23.1097 2.00000
5 -14.7433 2.00000
6 -13.3949 2.00000
7 -13.1704 2.00000
8 -11.5948 2.00000
9 -10.6124 2.00000
10 -10.2252 2.00000
11 -9.5637 2.00000
12 -9.3075 2.00000
13 -9.2339 2.00000
14 -8.9097 2.00000
15 -8.3863 2.00000
16 -8.2847 2.00000
17 -8.1577 2.00000
18 -7.4747 2.00000
19 -7.3306 2.00000
20 -7.0098 2.00000
21 -6.8668 2.00000
22 -6.4624 2.00000
23 -6.2427 2.00000
24 -5.8419 2.00000
25 -5.2439 1.99054
26 -0.0323 -0.00000
27 0.2907 0.00000
28 0.3783 0.00000
29 0.6271 0.00000
30 0.7772 0.00000
31 0.9331 0.00000
32 1.2283 0.00000
33 1.3529 0.00000
34 1.5469 0.00000
35 1.6346 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.7990 2.00000
2 -24.0907 2.00000
3 -23.6569 2.00000
4 -23.1093 2.00000
5 -14.7424 2.00000
6 -13.3962 2.00000
7 -13.1705 2.00000
8 -11.5928 2.00000
9 -10.6082 2.00000
10 -10.2245 2.00000
11 -9.5645 2.00000
12 -9.3204 2.00000
13 -9.2321 2.00000
14 -8.9072 2.00000
15 -8.3858 2.00000
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17 -8.1544 2.00000
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19 -7.3262 2.00000
20 -7.0076 2.00000
21 -6.8591 2.00000
22 -6.4607 2.00000
23 -6.2402 2.00000
24 -5.8488 2.00000
25 -5.2523 2.00901
26 -0.0037 -0.00000
27 0.2185 -0.00000
28 0.4701 0.00000
29 0.6545 0.00000
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31 1.1331 0.00000
32 1.2005 0.00000
33 1.2796 0.00000
34 1.4033 0.00000
35 1.6196 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
13.653 -16.727 -0.051 -0.026 0.011 0.065 0.033 -0.014
-16.727 20.523 0.065 0.033 -0.014 -0.082 -0.042 0.018
-0.051 0.065 -10.232 0.010 -0.038 12.636 -0.013 0.051
-0.026 0.033 0.010 -10.224 0.058 -0.013 12.626 -0.078
0.011 -0.014 -0.038 0.058 -10.308 0.051 -0.078 12.737
0.065 -0.082 12.636 -0.013 0.051 -15.524 0.017 -0.069
0.033 -0.042 -0.013 12.626 -0.078 0.017 -15.510 0.105
-0.014 0.018 0.051 -0.078 12.737 -0.069 0.105 -15.660
total augmentation occupancy for first ion, spin component: 1
2.991 0.562 0.178 0.088 -0.040 0.072 0.036 -0.016
0.562 0.139 0.168 0.085 -0.035 0.034 0.017 -0.007
0.178 0.168 2.278 -0.026 0.071 0.292 -0.015 0.053
0.088 0.085 -0.026 2.281 -0.113 -0.015 0.284 -0.080
-0.040 -0.035 0.071 -0.113 2.423 0.053 -0.080 0.395
0.072 0.034 0.292 -0.015 0.053 0.042 -0.005 0.015
0.036 0.017 -0.015 0.284 -0.080 -0.005 0.041 -0.022
-0.016 -0.007 0.053 -0.080 0.395 0.015 -0.022 0.072
------------------------ 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 -21.07042 1327.79319 -169.91067 -86.37380 -91.88537 -704.50501
Hartree 737.10474 1718.69546 645.63940 -51.28121 -56.51048 -486.42673
E(xc) -204.29636 -203.36995 -204.47426 -0.02805 -0.34744 -0.68011
Local -1300.10184 -3594.63070 -1068.64796 133.11539 141.36580 1174.90350
n-local 13.56103 14.81402 16.40693 -2.06200 1.69582 1.85579
augment 7.91812 6.28012 7.87774 0.56841 0.18104 0.40460
Kinetic 756.96389 719.15823 763.17182 6.82567 5.26822 12.95960
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3877920 -3.7265746 -2.4039483 0.7643969 -0.2323957 -1.4883723
in kB -3.8256661 -5.9706333 -3.8515515 1.2246993 -0.3723391 -2.3846364
external PRESSURE = -4.5492836 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
-----------------------------------------------------------------------------------------------
-.465E+02 0.206E+03 0.734E+02 0.510E+02 -.227E+03 -.841E+02 -.439E+01 0.212E+02 0.108E+02 0.566E-04 -.338E-03 -.231E-03
-.830E+02 -.338E+02 0.149E+03 0.752E+02 0.341E+02 -.160E+03 0.783E+01 -.130E+00 0.110E+02 -.896E-04 0.251E-03 -.275E-03
0.540E+02 0.711E+02 -.182E+03 -.445E+02 -.777E+02 0.197E+03 -.955E+01 0.666E+01 -.147E+02 -.253E-03 0.221E-03 -.258E-03
0.848E+02 -.124E+03 -.182E+02 -.766E+02 0.114E+03 0.121E+02 -.842E+01 0.989E+01 0.610E+01 0.269E-03 -.664E-04 -.191E-03
0.121E+03 0.142E+03 -.133E+02 -.123E+03 -.145E+03 0.132E+02 0.160E+01 0.242E+01 0.888E-01 -.374E-03 -.372E-03 -.137E-03
-.177E+03 0.635E+02 0.434E+02 0.180E+03 -.639E+02 -.436E+02 -.353E+01 0.356E+00 0.193E+00 0.204E-03 0.478E-03 -.312E-03
0.108E+03 -.776E+02 -.147E+03 -.111E+03 0.779E+02 0.151E+03 0.260E+01 -.312E+00 -.339E+01 0.659E-04 0.676E-03 -.403E-03
-.599E+02 -.146E+03 0.587E+02 0.690E+02 0.152E+03 -.636E+02 -.910E+01 -.604E+01 0.452E+01 -.175E-03 -.263E-03 -.632E-05
0.105E+02 0.417E+02 -.300E+02 -.105E+02 -.441E+02 0.319E+02 0.208E-01 0.245E+01 -.200E+01 -.404E-04 -.884E-04 -.217E-04
0.460E+02 0.158E+02 0.262E+02 -.482E+02 -.157E+02 -.279E+02 0.242E+01 -.336E-01 0.188E+01 -.553E-04 -.314E-04 -.286E-04
-.328E+02 0.217E+02 0.396E+02 0.341E+02 -.229E+02 -.422E+02 -.136E+01 0.132E+01 0.256E+01 0.726E-04 -.500E-04 -.766E-04
-.467E+02 0.521E+01 -.276E+02 0.487E+02 -.500E+01 0.299E+02 -.206E+01 -.223E+00 -.230E+01 0.712E-04 0.790E-05 -.482E-05
0.516E+02 -.114E+02 -.139E+02 -.551E+02 0.117E+02 0.139E+02 0.324E+01 -.366E+00 0.251E-01 -.334E-04 0.148E-04 0.226E-05
-.613E+01 -.208E+02 -.494E+02 0.753E+01 0.220E+02 0.523E+02 -.126E+01 -.110E+01 -.282E+01 0.111E-04 0.681E-04 0.256E-04
0.120E+02 -.442E+02 0.232E+02 -.128E+02 0.461E+02 -.239E+02 0.844E+00 -.198E+01 0.765E+00 0.405E-04 0.207E-04 -.263E-05
-.132E+02 -.254E+02 0.451E+02 0.142E+02 0.263E+02 -.485E+02 -.476E+00 -.927E+00 0.298E+01 0.379E-04 0.467E-04 -.224E-04
-.391E+02 -.301E+02 -.216E+02 0.412E+02 0.313E+02 0.237E+02 -.200E+01 -.117E+01 -.216E+01 -.367E-04 0.283E-04 -.298E-04
0.383E+02 -.817E+02 0.292E+02 -.399E+02 0.860E+02 -.310E+02 0.130E+01 -.459E+01 0.230E+01 0.920E-04 -.338E-03 0.197E-03
-----------------------------------------------------------------------------------------------
0.223E+02 -.274E+02 -.158E+02 0.213E-13 0.853E-13 -.121E-12 -.223E+02 0.274E+02 0.158E+02 -.136E-03 0.265E-03 -.178E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69065 2.22379 4.81800 0.102916 0.227273 0.110672
5.25918 4.75723 4.11447 0.007129 0.122826 0.095562
3.32146 3.63629 6.68722 -0.066437 0.005268 0.078695
3.48212 6.01952 5.56272 -0.202797 0.113541 0.071322
3.32093 2.30063 5.71733 -0.149943 -0.287927 -0.008917
5.90339 3.28851 4.42182 -0.140729 -0.094055 -0.002073
2.86847 5.18747 6.88835 0.079950 -0.014389 -0.227464
5.03756 6.40872 4.31275 -0.025669 0.136244 -0.354948
3.29992 1.13790 6.65129 -0.041947 0.013505 -0.139910
2.12444 2.32748 4.80106 0.219333 0.021148 0.193844
6.54538 2.68835 3.22075 -0.015591 0.147766 -0.032639
6.89430 3.39747 5.53954 -0.111220 -0.011050 -0.019686
1.40224 5.35666 6.87151 -0.217800 0.006132 -0.033283
3.44431 5.69084 8.15233 0.133130 0.049785 0.060948
3.93395 7.61423 4.22364 0.021004 -0.161442 0.145309
5.30811 6.81480 2.92420 0.558431 -0.062578 -0.474669
5.97758 6.94211 5.32730 0.073309 0.013425 -0.004606
3.28687 6.93318 5.07630 -0.223069 -0.225471 0.541844
-----------------------------------------------------------------------------------
total drift: -0.004202 -0.005847 -0.012251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0437258525 eV
energy without entropy= -89.0553439573 energy(sigma->0) = -89.04759855
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.960 0.006 4.206
2 1.234 2.972 0.004 4.210
3 1.235 2.978 0.005 4.218
4 1.246 2.951 0.007 4.205
5 0.672 0.951 0.302 1.924
6 0.670 0.950 0.303 1.923
7 0.677 0.959 0.293 1.929
8 0.660 0.902 0.238 1.800
9 0.152 0.001 0.000 0.152
10 0.150 0.001 0.000 0.150
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.149 0.001 0.000 0.150
16 0.155 0.001 0.000 0.156
17 0.151 0.001 0.000 0.152
18 0.126 0.005 0.000 0.131
--------------------------------------------------
tot 9.13 15.64 1.16 25.92
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): 161.609
User time (sec): 160.713
System time (sec): 0.896
Elapsed time (sec): 161.817
Maximum memory used (kb): 889704.
Average memory used (kb): N/A
Minor page faults: 183123
Major page faults: 0
Voluntary context switches: 3704