iterations/neb0_image04_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 23:13:42
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 0.468 0.227 0.482- 5 1.65 6 1.66
2 0.521 0.478 0.400- 6 1.65 8 1.65
3 0.330 0.368 0.668- 7 1.64 5 1.64
4 0.337 0.610 0.578- 18 0.97 7 1.63
5 0.331 0.234 0.573- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.587 0.333 0.438- 11 1.50 12 1.51 2 1.65 1 1.66
7 0.278 0.520 0.701- 14 1.48 13 1.49 4 1.63 3 1.64
8 0.522 0.644 0.405- 16 1.48 17 1.50 15 1.50 2 1.65
9 0.331 0.118 0.665- 5 1.48
10 0.213 0.233 0.481- 5 1.49
11 0.654 0.271 0.319- 6 1.50
12 0.686 0.347 0.551- 6 1.51
13 0.129 0.527 0.703- 7 1.49
14 0.339 0.564 0.829- 7 1.48
15 0.396 0.725 0.397- 8 1.50
16 0.579 0.685 0.275- 8 1.48
17 0.600 0.692 0.523- 8 1.50
18 0.309 0.697 0.544- 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)
0.467807940 0.226627530 0.482171130
0.521325820 0.478466090 0.400427720
0.330228610 0.368116190 0.667770170
0.336984180 0.609929860 0.577998970
0.330636880 0.234087050 0.572682830
0.587276760 0.332504250 0.438323130
0.277761900 0.519917000 0.700609340
0.522071100 0.643527970 0.404756090
0.331268060 0.118252780 0.665055140
0.212779910 0.233389020 0.480785770
0.653946430 0.270846630 0.319389010
0.686466740 0.347401500 0.550930120
0.128997740 0.527261570 0.702805070
0.338747440 0.563604400 0.828647010
0.395685720 0.724757680 0.396525080
0.579053080 0.684837970 0.274980780
0.600213820 0.692262410 0.522760850
0.308834010 0.696728070 0.544439800
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)
0.46780794 0.22662753 0.48217113
0.52132582 0.47846609 0.40042772
0.33022861 0.36811619 0.66777017
0.33698418 0.60992986 0.57799897
0.33063688 0.23408705 0.57268283
0.58727676 0.33250425 0.43832313
0.27776190 0.51991700 0.70060934
0.52207110 0.64352797 0.40475609
0.33126806 0.11825278 0.66505514
0.21277991 0.23338902 0.48078577
0.65394643 0.27084663 0.31938901
0.68646674 0.34740150 0.55093012
0.12899774 0.52726157 0.70280507
0.33874744 0.56360440 0.82864701
0.39568572 0.72475768 0.39652508
0.57905308 0.68483797 0.27498078
0.60021382 0.69226241 0.52276085
0.30883401 0.69672807 0.54443980
position of ions in cartesian coordinates (Angst):
4.67807940 2.26627530 4.82171130
5.21325820 4.78466090 4.00427720
3.30228610 3.68116190 6.67770170
3.36984180 6.09929860 5.77998970
3.30636880 2.34087050 5.72682830
5.87276760 3.32504250 4.38323130
2.77761900 5.19917000 7.00609340
5.22071100 6.43527970 4.04756090
3.31268060 1.18252780 6.65055140
2.12779910 2.33389020 4.80785770
6.53946430 2.70846630 3.19389010
6.86466740 3.47401500 5.50930120
1.28997740 5.27261570 7.02805070
3.38747440 5.63604400 8.28647010
3.95685720 7.24757680 3.96525080
5.79053080 6.84837970 2.74980780
6.00213820 6.92262410 5.22760850
3.08834010 6.96728070 5.44439800
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4061 (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) : 0.3709570E+03 (-0.1431441E+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 = 1056.28954670
-Hartree energ DENC = -2848.97490274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27469548
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00871557
eigenvalues EBANDS = -269.34843175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.95701011 eV
energy without entropy = 370.96572568 energy(sigma->0) = 370.95991530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3663902E+03 (-0.3538274E+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 = 1056.28954670
-Hartree energ DENC = -2848.97490274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27469548
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00338013
eigenvalues EBANDS = -635.75074382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.56679374 eV
energy without entropy = 4.56341361 energy(sigma->0) = 4.56566703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9970504E+02 (-0.9937283E+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 = 1056.28954670
-Hartree energ DENC = -2848.97490274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27469548
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02721535
eigenvalues EBANDS = -735.47962379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.13825101 eV
energy without entropy = -95.16546636 energy(sigma->0) = -95.14732280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4516186E+01 (-0.4505895E+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 = 1056.28954670
-Hartree energ DENC = -2848.97490274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27469548
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03592315
eigenvalues EBANDS = -740.00451744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65443685 eV
energy without entropy = -99.69036001 energy(sigma->0) = -99.66641124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8864909E-01 (-0.8859911E-01)
number of electron 50.0000166 magnetization
augmentation part 2.6746026 magnetization
Broyden mixing:
rms(total) = 0.22177E+01 rms(broyden)= 0.22167E+01
rms(prec ) = 0.27247E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -2848.97490274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27469548
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03561984
eigenvalues EBANDS = -740.09286322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.74308595 eV
energy without entropy = -99.77870579 energy(sigma->0) = -99.75495923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8488300E+01 (-0.3004907E+01)
number of electron 50.0000139 magnetization
augmentation part 2.1210190 magnetization
Broyden mixing:
rms(total) = 0.11600E+01 rms(broyden)= 0.11597E+01
rms(prec ) = 0.12952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
1.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -2951.15902684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90042804
PAW double counting = 3099.63914106 -3038.04390640
entropy T*S EENTRO = 0.02650882
eigenvalues EBANDS = -634.54262849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25478593 eV
energy without entropy = -91.28129474 energy(sigma->0) = -91.26362220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8398248E+00 (-0.1768831E+00)
number of electron 50.0000135 magnetization
augmentation part 2.0312905 magnetization
Broyden mixing:
rms(total) = 0.47944E+00 rms(broyden)= 0.47937E+00
rms(prec ) = 0.58804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
1.1310 1.4010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -2977.93713316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99312981
PAW double counting = 4723.62688946 -4662.15957629
entropy T*S EENTRO = 0.02735063
eigenvalues EBANDS = -608.89031947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41496112 eV
energy without entropy = -90.44231175 energy(sigma->0) = -90.42407800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3943737E+00 (-0.5588473E-01)
number of electron 50.0000137 magnetization
augmentation part 2.0536650 magnetization
Broyden mixing:
rms(total) = 0.16697E+00 rms(broyden)= 0.16696E+00
rms(prec ) = 0.23162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1845 1.1063 1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -2993.20643012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21735651
PAW double counting = 5426.97840936 -5365.51394272
entropy T*S EENTRO = 0.02687006
eigenvalues EBANDS = -594.44754847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02058747 eV
energy without entropy = -90.04745753 energy(sigma->0) = -90.02954415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9466517E-01 (-0.1373312E-01)
number of electron 50.0000137 magnetization
augmentation part 2.0568283 magnetization
Broyden mixing:
rms(total) = 0.44356E-01 rms(broyden)= 0.44333E-01
rms(prec ) = 0.91586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
2.3746 1.1065 1.1065 1.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3009.54866358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22911999
PAW double counting = 5714.48646529 -5653.07591310
entropy T*S EENTRO = 0.02275400
eigenvalues EBANDS = -578.96438279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92592230 eV
energy without entropy = -89.94867630 energy(sigma->0) = -89.93350696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9738986E-02 (-0.5013128E-02)
number of electron 50.0000136 magnetization
augmentation part 2.0457883 magnetization
Broyden mixing:
rms(total) = 0.33350E-01 rms(broyden)= 0.33334E-01
rms(prec ) = 0.59045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5968
2.3647 2.3647 0.9455 1.1546 1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3018.84182108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60604018
PAW double counting = 5746.55166579 -5685.15476056
entropy T*S EENTRO = 0.01891405
eigenvalues EBANDS = -570.02091959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91618331 eV
energy without entropy = -89.93509736 energy(sigma->0) = -89.92248799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3728071E-02 (-0.1214044E-02)
number of electron 50.0000136 magnetization
augmentation part 2.0518775 magnetization
Broyden mixing:
rms(total) = 0.13657E-01 rms(broyden)= 0.13650E-01
rms(prec ) = 0.32797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
2.6256 2.1926 0.9511 1.3109 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3020.30200546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53617628
PAW double counting = 5677.34140643 -5615.89817720
entropy T*S EENTRO = 0.01844552
eigenvalues EBANDS = -568.54045486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91991138 eV
energy without entropy = -89.93835691 energy(sigma->0) = -89.92605989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1896222E-02 (-0.3444964E-03)
number of electron 50.0000137 magnetization
augmentation part 2.0520517 magnetization
Broyden mixing:
rms(total) = 0.11819E-01 rms(broyden)= 0.11817E-01
rms(prec ) = 0.23105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6133
2.8429 2.6461 0.9336 1.2530 1.2530 1.1822 1.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3023.13750770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63509339
PAW double counting = 5689.41921246 -5627.97264952
entropy T*S EENTRO = 0.01789299
eigenvalues EBANDS = -565.80854711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92180760 eV
energy without entropy = -89.93970060 energy(sigma->0) = -89.92777194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.4240394E-02 (-0.2484134E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0493985 magnetization
Broyden mixing:
rms(total) = 0.66558E-02 rms(broyden)= 0.66524E-02
rms(prec ) = 0.13056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7734
4.1142 2.4899 2.2852 0.9431 1.0992 1.0992 1.0783 1.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3024.77942787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64873816
PAW double counting = 5681.63378137 -5620.18403133
entropy T*S EENTRO = 0.01695504
eigenvalues EBANDS = -564.18676127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92604800 eV
energy without entropy = -89.94300304 energy(sigma->0) = -89.93169968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3040072E-02 (-0.1010749E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0493841 magnetization
Broyden mixing:
rms(total) = 0.52655E-02 rms(broyden)= 0.52642E-02
rms(prec ) = 0.84343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
4.5108 2.5365 2.2980 1.1473 1.1473 1.0268 0.8968 0.9408 0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3025.82192004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67110595
PAW double counting = 5688.66034894 -5627.20798426
entropy T*S EENTRO = 0.01682894
eigenvalues EBANDS = -563.17216548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92908807 eV
energy without entropy = -89.94591701 energy(sigma->0) = -89.93469772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2098148E-02 (-0.3926624E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0497356 magnetization
Broyden mixing:
rms(total) = 0.23926E-02 rms(broyden)= 0.23913E-02
rms(prec ) = 0.47120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8423
5.5745 2.7213 2.1328 1.6555 1.0792 1.0792 1.1567 1.1567 0.9666 0.9009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3025.96660129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66735961
PAW double counting = 5685.35736950 -5623.90631717
entropy T*S EENTRO = 0.01697910
eigenvalues EBANDS = -563.02467387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93118622 eV
energy without entropy = -89.94816532 energy(sigma->0) = -89.93684592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1702670E-02 (-0.2818827E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0504838 magnetization
Broyden mixing:
rms(total) = 0.27355E-02 rms(broyden)= 0.27344E-02
rms(prec ) = 0.39153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8859
6.0935 2.9658 2.5149 1.8447 1.1372 1.1372 1.1140 0.9579 0.9320 1.0239
1.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3025.93181798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65578984
PAW double counting = 5683.88828558 -5622.43644984
entropy T*S EENTRO = 0.01703317
eigenvalues EBANDS = -563.05042754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93288889 eV
energy without entropy = -89.94992205 energy(sigma->0) = -89.93856661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.6854494E-03 (-0.5516046E-05)
number of electron 50.0000136 magnetization
augmentation part 2.0503504 magnetization
Broyden mixing:
rms(total) = 0.17893E-02 rms(broyden)= 0.17892E-02
rms(prec ) = 0.24260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9425
6.6153 3.1070 2.3688 2.3688 1.4461 1.1060 1.1060 1.1502 1.1502 1.0869
0.9273 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3026.01343693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65796453
PAW double counting = 5686.01843509 -5624.56748982
entropy T*S EENTRO = 0.01697966
eigenvalues EBANDS = -562.97072476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93357434 eV
energy without entropy = -89.95055400 energy(sigma->0) = -89.93923422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4972328E-03 (-0.1813036E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0499583 magnetization
Broyden mixing:
rms(total) = 0.16854E-02 rms(broyden)= 0.16840E-02
rms(prec ) = 0.21482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
7.0178 3.6512 2.4992 2.2430 1.1209 1.1209 1.3117 0.9224 0.9224 1.0828
1.0828 1.0077 1.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3025.99042309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65614982
PAW double counting = 5687.35984618 -5625.90886470
entropy T*S EENTRO = 0.01689511
eigenvalues EBANDS = -562.99237278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93407157 eV
energy without entropy = -89.95096668 energy(sigma->0) = -89.93970327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3058134E-04 (-0.1464302E-05)
number of electron 50.0000136 magnetization
augmentation part 2.0500323 magnetization
Broyden mixing:
rms(total) = 0.96592E-03 rms(broyden)= 0.96586E-03
rms(prec ) = 0.12437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9475
7.3242 3.7175 2.5612 2.3219 1.2565 1.2565 1.6228 1.0713 1.0713 1.1107
1.1107 1.0180 0.9113 0.9113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3025.97542088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65504360
PAW double counting = 5686.94654819 -5625.49547013
entropy T*S EENTRO = 0.01694302
eigenvalues EBANDS = -563.00644385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93410215 eV
energy without entropy = -89.95104517 energy(sigma->0) = -89.93974982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.9094115E-04 (-0.4859164E-05)
number of electron 50.0000136 magnetization
augmentation part 2.0501791 magnetization
Broyden mixing:
rms(total) = 0.69578E-03 rms(broyden)= 0.69451E-03
rms(prec ) = 0.89898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9784
7.6673 4.4246 2.6038 2.6038 1.9725 1.0959 1.0959 1.2422 1.1330 1.1330
0.9727 0.9727 0.9193 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3025.96701601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65498428
PAW double counting = 5687.00190607 -5625.55075167
entropy T*S EENTRO = 0.01698528
eigenvalues EBANDS = -563.01499894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93419309 eV
energy without entropy = -89.95117838 energy(sigma->0) = -89.93985485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3963561E-04 (-0.5333398E-06)
number of electron 50.0000136 magnetization
augmentation part 2.0501148 magnetization
Broyden mixing:
rms(total) = 0.35381E-03 rms(broyden)= 0.35376E-03
rms(prec ) = 0.44916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9548
7.7234 4.6320 2.7845 2.5378 2.0116 1.0616 1.0616 1.4428 1.0462 1.0462
1.1284 1.1284 0.9517 0.9517 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3025.96883910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65532361
PAW double counting = 5687.19139105 -5625.74041059
entropy T*S EENTRO = 0.01696524
eigenvalues EBANDS = -563.01336083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93423273 eV
energy without entropy = -89.95119797 energy(sigma->0) = -89.93988781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1511176E-04 (-0.6097999E-06)
number of electron 50.0000136 magnetization
augmentation part 2.0500948 magnetization
Broyden mixing:
rms(total) = 0.15638E-03 rms(broyden)= 0.15594E-03
rms(prec ) = 0.19966E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9387
7.8122 4.7185 2.8914 2.3989 2.0890 1.6907 1.0574 1.0574 1.0348 1.0348
1.1568 1.1568 1.1250 0.9804 0.9804 0.9168 0.8559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3025.97012584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65540301
PAW double counting = 5687.00393192 -5625.55294810
entropy T*S EENTRO = 0.01695600
eigenvalues EBANDS = -563.01216272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93424784 eV
energy without entropy = -89.95120384 energy(sigma->0) = -89.93989984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.7511975E-05 (-0.1943181E-06)
number of electron 50.0000136 magnetization
augmentation part 2.0500948 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.28954670
-Hartree energ DENC = -3025.96985478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65540132
PAW double counting = 5686.88393827 -5625.43293289
entropy T*S EENTRO = 0.01694774
eigenvalues EBANDS = -563.01245291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93425535 eV
energy without entropy = -89.95120309 energy(sigma->0) = -89.93990460
--------------------------------------------------------------------------------------------------------
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 -79.5767 2 -79.5377 3 -79.7219 4 -79.9735 5 -93.1048
6 -93.0887 7 -93.1434 8 -92.5989 9 -39.6391 10 -39.6620
11 -39.5339 12 -39.5130 13 -39.7878 14 -39.6967 15 -39.5158
16 -39.1623 17 -39.4948 18 -44.2093
E-fermi : -5.6269 XC(G=0): -2.6167 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5131 2.00000
2 -23.9806 2.00000
3 -23.6304 2.00000
4 -23.2556 2.00000
5 -14.2212 2.00000
6 -13.4228 2.00000
7 -12.8274 2.00000
8 -11.5133 2.00000
9 -10.4858 2.00000
10 -10.1127 2.00000
11 -9.4091 2.00000
12 -9.3083 2.00000
13 -8.9073 2.00000
14 -8.8395 2.00000
15 -8.3150 2.00000
16 -8.2192 2.00000
17 -7.9159 2.00000
18 -7.3045 2.00000
19 -7.1902 2.00000
20 -7.0257 2.00000
21 -6.8595 2.00000
22 -6.2403 2.00013
23 -6.1951 2.00044
24 -6.0146 2.01942
25 -5.7878 1.98228
26 -0.0172 0.00000
27 0.2307 0.00000
28 0.3780 0.00000
29 0.6444 0.00000
30 0.8862 0.00000
31 1.1939 0.00000
32 1.3150 0.00000
33 1.5092 0.00000
34 1.5987 0.00000
35 1.7073 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5135 2.00000
2 -23.9812 2.00000
3 -23.6309 2.00000
4 -23.2561 2.00000
5 -14.2214 2.00000
6 -13.4232 2.00000
7 -12.8277 2.00000
8 -11.5140 2.00000
9 -10.4845 2.00000
10 -10.1137 2.00000
11 -9.4111 2.00000
12 -9.3084 2.00000
13 -8.9070 2.00000
14 -8.8393 2.00000
15 -8.3153 2.00000
16 -8.2200 2.00000
17 -7.9169 2.00000
18 -7.3051 2.00000
19 -7.1915 2.00000
20 -7.0279 2.00000
21 -6.8604 2.00000
22 -6.2416 2.00012
23 -6.1916 2.00048
24 -6.0167 2.01879
25 -5.7909 1.98996
26 0.1773 0.00000
27 0.2258 0.00000
28 0.4064 0.00000
29 0.6379 0.00000
30 0.7431 0.00000
31 0.9863 0.00000
32 1.2334 0.00000
33 1.4198 0.00000
34 1.5921 0.00000
35 1.7076 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5135 2.00000
2 -23.9810 2.00000
3 -23.6309 2.00000
4 -23.2562 2.00000
5 -14.2207 2.00000
6 -13.4232 2.00000
7 -12.8296 2.00000
8 -11.5136 2.00000
9 -10.4816 2.00000
10 -10.1134 2.00000
11 -9.4093 2.00000
12 -9.3171 2.00000
13 -8.9065 2.00000
14 -8.8386 2.00000
15 -8.3156 2.00000
16 -8.2221 2.00000
17 -7.9164 2.00000
18 -7.3065 2.00000
19 -7.1857 2.00000
20 -7.0249 2.00000
21 -6.8568 2.00000
22 -6.2368 2.00014
23 -6.1966 2.00042
24 -6.0238 2.01682
25 -5.7837 1.97159
26 -0.0231 0.00000
27 0.2906 0.00000
28 0.3367 0.00000
29 0.6529 0.00000
30 0.9934 0.00000
31 1.0143 0.00000
32 1.1962 0.00000
33 1.5541 0.00000
34 1.5923 0.00000
35 1.6560 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5136 2.00000
2 -23.9811 2.00000
3 -23.6309 2.00000
4 -23.2561 2.00000
5 -14.2215 2.00000
6 -13.4230 2.00000
7 -12.8278 2.00000
8 -11.5141 2.00000
9 -10.4855 2.00000
10 -10.1132 2.00000
11 -9.4098 2.00000
12 -9.3084 2.00000
13 -8.9083 2.00000
14 -8.8401 2.00000
15 -8.3148 2.00000
16 -8.2201 2.00000
17 -7.9172 2.00000
18 -7.3048 2.00000
19 -7.1915 2.00000
20 -7.0265 2.00000
21 -6.8591 2.00000
22 -6.2415 2.00012
23 -6.1969 2.00042
24 -6.0136 2.01971
25 -5.7891 1.98552
26 0.0881 0.00000
27 0.2210 0.00000
28 0.4085 0.00000
29 0.6029 0.00000
30 0.8032 0.00000
31 1.1979 0.00000
32 1.2657 0.00000
33 1.4452 0.00000
34 1.5642 0.00000
35 1.7056 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5135 2.00000
2 -23.9812 2.00000
3 -23.6308 2.00000
4 -23.2560 2.00000
5 -14.2207 2.00000
6 -13.4232 2.00000
7 -12.8296 2.00000
8 -11.5138 2.00000
9 -10.4801 2.00000
10 -10.1139 2.00000
11 -9.4109 2.00000
12 -9.3166 2.00000
13 -8.9056 2.00000
14 -8.8378 2.00000
15 -8.3153 2.00000
16 -8.2224 2.00000
17 -7.9170 2.00000
18 -7.3060 2.00000
19 -7.1857 2.00000
20 -7.0266 2.00000
21 -6.8571 2.00000
22 -6.2375 2.00014
23 -6.1924 2.00047
24 -6.0255 2.01637
25 -5.7863 1.97846
26 0.0968 0.00000
27 0.3209 0.00000
28 0.4258 0.00000
29 0.5774 0.00000
30 0.7976 0.00000
31 1.1533 0.00000
32 1.1780 0.00000
33 1.3465 0.00000
34 1.4590 0.00000
35 1.6257 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5134 2.00000
2 -23.9811 2.00000
3 -23.6310 2.00000
4 -23.2561 2.00000
5 -14.2206 2.00000
6 -13.4231 2.00000
7 -12.8296 2.00000
8 -11.5137 2.00000
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10 -10.1134 2.00000
11 -9.4096 2.00000
12 -9.3166 2.00000
13 -8.9071 2.00000
14 -8.8387 2.00000
15 -8.3148 2.00000
16 -8.2225 2.00000
17 -7.9169 2.00000
18 -7.3060 2.00000
19 -7.1861 2.00000
20 -7.0253 2.00000
21 -6.8557 2.00000
22 -6.2374 2.00014
23 -6.1977 2.00041
24 -6.0223 2.01722
25 -5.7843 1.97323
26 0.0177 0.00000
27 0.2515 0.00000
28 0.4515 0.00000
29 0.6756 0.00000
30 0.9055 0.00000
31 1.0398 0.00000
32 1.2961 0.00000
33 1.4000 0.00000
34 1.5080 0.00000
35 1.5630 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5136 2.00000
2 -23.9811 2.00000
3 -23.6308 2.00000
4 -23.2561 2.00000
5 -14.2215 2.00000
6 -13.4231 2.00000
7 -12.8278 2.00000
8 -11.5142 2.00000
9 -10.4840 2.00000
10 -10.1137 2.00000
11 -9.4115 2.00000
12 -9.3080 2.00000
13 -8.9075 2.00000
14 -8.8393 2.00000
15 -8.3146 2.00000
16 -8.2206 2.00000
17 -7.9175 2.00000
18 -7.3045 2.00000
19 -7.1916 2.00000
20 -7.0279 2.00000
21 -6.8593 2.00000
22 -6.2422 2.00012
23 -6.1925 2.00047
24 -6.0152 2.01923
25 -5.7916 1.99158
26 0.2043 0.00000
27 0.2445 0.00000
28 0.4816 0.00000
29 0.6408 0.00000
30 0.7964 0.00000
31 0.9707 0.00000
32 1.2204 0.00000
33 1.3613 0.00000
34 1.5576 0.00000
35 1.6690 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5131 2.00000
2 -23.9807 2.00000
3 -23.6305 2.00000
4 -23.2558 2.00000
5 -14.2204 2.00000
6 -13.4229 2.00000
7 -12.8293 2.00000
8 -11.5136 2.00000
9 -10.4794 2.00000
10 -10.1136 2.00000
11 -9.4109 2.00000
12 -9.3161 2.00000
13 -8.9059 2.00000
14 -8.8376 2.00000
15 -8.3142 2.00000
16 -8.2226 2.00000
17 -7.9171 2.00000
18 -7.3051 2.00000
19 -7.1854 2.00000
20 -7.0258 2.00000
21 -6.8556 2.00000
22 -6.2375 2.00014
23 -6.1929 2.00047
24 -6.0235 2.01688
25 -5.7862 1.97828
26 0.1189 0.00000
27 0.2930 0.00000
28 0.4801 0.00000
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30 0.9074 0.00000
31 1.1573 0.00000
32 1.2542 0.00000
33 1.3456 0.00000
34 1.3973 0.00000
35 1.6560 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
13.659 -16.735 -0.052 -0.023 0.010 0.065 0.029 -0.012
-16.735 20.533 0.066 0.029 -0.013 -0.083 -0.037 0.016
-0.052 0.066 -10.240 0.012 -0.038 12.647 -0.016 0.051
-0.023 0.029 0.012 -10.232 0.060 -0.016 12.637 -0.080
0.010 -0.013 -0.038 0.060 -10.313 0.051 -0.080 12.744
0.065 -0.083 12.647 -0.016 0.051 -15.540 0.022 -0.069
0.029 -0.037 -0.016 12.637 -0.080 0.022 -15.525 0.108
-0.012 0.016 0.051 -0.080 12.744 -0.069 0.108 -15.670
total augmentation occupancy for first ion, spin component: 1
2.993 0.563 0.180 0.078 -0.036 0.073 0.032 -0.014
0.563 0.139 0.171 0.074 -0.032 0.034 0.015 -0.006
0.180 0.171 2.278 -0.027 0.073 0.293 -0.018 0.053
0.078 0.074 -0.027 2.285 -0.115 -0.017 0.286 -0.082
-0.036 -0.032 0.073 -0.115 2.423 0.053 -0.082 0.393
0.073 0.034 0.293 -0.017 0.053 0.042 -0.005 0.015
0.032 0.015 -0.018 0.286 -0.082 -0.005 0.042 -0.023
-0.014 -0.006 0.053 -0.082 0.393 0.015 -0.023 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 -69.07363 1250.27558 -124.91453 -70.92693 -92.80680 -683.98956
Hartree 708.80965 1625.39968 691.75527 -41.19645 -49.62428 -487.59819
E(xc) -204.46029 -203.46255 -204.52869 -0.07046 -0.20996 -0.49502
Local -1229.22131 -3415.90564 -1162.17224 105.58238 133.85713 1159.14484
n-local 14.96063 15.87276 16.48100 -1.38466 0.17769 0.78516
augment 8.00710 5.89748 8.10999 0.59371 0.43417 0.36957
Kinetic 761.00208 710.66500 766.38234 8.83730 6.82722 9.61048
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4427041 -3.7246279 -1.3538085 1.4348727 -1.3448252 -2.1727201
in kB -3.9136451 -5.9675144 -2.1690413 2.2989205 -2.1546485 -3.4810829
external PRESSURE = -4.0167336 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
-----------------------------------------------------------------------------------------------
-.468E+02 0.202E+03 0.684E+02 0.509E+02 -.224E+03 -.777E+02 -.394E+01 0.215E+02 0.940E+01 -.797E-04 -.107E-02 -.480E-03
-.516E+02 -.348E+02 0.142E+03 0.393E+02 0.310E+02 -.151E+03 0.122E+02 0.353E+01 0.860E+01 -.513E-03 -.731E-04 -.604E-03
0.459E+02 0.689E+02 -.167E+03 -.352E+02 -.730E+02 0.179E+03 -.108E+02 0.419E+01 -.121E+02 -.404E-03 0.752E-04 0.236E-03
0.476E+02 -.138E+03 -.585E+01 -.251E+02 0.121E+03 -.552E+01 -.224E+02 0.176E+02 0.112E+02 -.101E-02 0.825E-03 0.585E-03
0.118E+03 0.142E+03 -.123E+02 -.120E+03 -.144E+03 0.125E+02 0.210E+01 0.253E+01 -.111E+00 0.544E-03 -.263E-03 -.522E-03
-.172E+03 0.587E+02 0.411E+02 0.176E+03 -.598E+02 -.412E+02 -.368E+01 0.110E+01 0.778E-01 -.104E-02 0.197E-03 -.163E-03
0.112E+03 -.614E+02 -.154E+03 -.114E+03 0.634E+02 0.156E+03 0.152E+01 -.234E+01 -.154E+01 -.642E-03 -.369E-03 0.106E-02
-.532E+02 -.145E+03 0.567E+02 0.564E+02 0.150E+03 -.592E+02 -.306E+01 -.526E+01 0.237E+01 0.344E-04 -.614E-03 -.332E-03
0.951E+01 0.421E+02 -.299E+02 -.952E+01 -.448E+02 0.319E+02 -.394E-01 0.249E+01 -.203E+01 -.109E-04 -.584E-04 -.426E-04
0.457E+02 0.163E+02 0.264E+02 -.481E+02 -.163E+02 -.282E+02 0.245E+01 0.239E-01 0.194E+01 0.227E-04 -.268E-04 -.146E-04
-.327E+02 0.223E+02 0.384E+02 0.340E+02 -.234E+02 -.408E+02 -.140E+01 0.132E+01 0.248E+01 -.418E-04 -.366E-04 -.919E-05
-.460E+02 0.395E+01 -.275E+02 0.478E+02 -.363E+01 0.296E+02 -.201E+01 -.279E+00 -.227E+01 0.890E-05 -.443E-05 -.995E-06
0.507E+02 -.825E+01 -.146E+02 -.539E+02 0.836E+01 0.147E+02 0.315E+01 -.154E+00 -.383E-01 0.984E-05 0.721E-05 0.654E-04
-.709E+01 -.184E+02 -.491E+02 0.838E+01 0.192E+02 0.520E+02 -.135E+01 -.957E+00 -.276E+01 -.788E-04 0.233E-04 0.353E-04
0.206E+02 -.374E+02 0.252E+02 -.229E+02 0.388E+02 -.258E+02 0.234E+01 -.166E+01 0.332E+00 0.237E-04 0.107E-03 -.827E-04
-.200E+02 -.235E+02 0.392E+02 0.217E+02 0.244E+02 -.422E+02 -.112E+01 -.906E+00 0.280E+01 -.233E-04 0.774E-05 -.111E-04
-.346E+02 -.287E+02 -.227E+02 0.362E+02 0.297E+02 0.250E+02 -.158E+01 -.101E+01 -.244E+01 -.858E-05 0.388E-04 -.342E-04
0.399E+02 -.956E+02 0.265E+02 -.423E+02 0.103E+03 -.293E+02 0.220E+01 -.736E+01 0.305E+01 -.290E-03 0.903E-03 -.304E-03
-----------------------------------------------------------------------------------------------
0.255E+02 -.343E+02 -.189E+02 -.121E-12 0.142E-12 -.213E-13 -.255E+02 0.343E+02 0.189E+02 -.350E-02 -.333E-03 -.621E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67808 2.26628 4.82171 0.116485 0.286026 0.018325
5.21326 4.78466 4.00428 -0.041111 -0.214703 0.019060
3.30229 3.68116 6.67770 -0.160562 0.047774 0.146916
3.36984 6.09930 5.77999 0.064081 0.347872 -0.154228
3.30637 2.34087 5.72683 0.017140 -0.028136 0.034896
5.87277 3.32504 4.38323 -0.003636 -0.000125 0.000573
2.77762 5.19917 7.00609 -0.092865 -0.349924 0.270897
5.22071 6.43528 4.04756 0.117944 0.331868 -0.129437
3.31268 1.18253 6.65055 -0.050631 -0.140536 -0.017374
2.12780 2.33389 4.80786 0.039197 0.026143 0.082319
6.53946 2.70847 3.19389 -0.104859 0.163915 0.075391
6.86467 3.47401 5.50930 -0.232775 0.044888 -0.167931
1.28998 5.27262 7.02805 -0.042756 -0.039913 0.056794
3.38747 5.63604 8.28647 -0.050129 -0.075915 0.108981
3.95686 7.24758 3.96525 0.045534 -0.185639 -0.220389
5.79053 6.84838 2.74981 0.535693 0.017882 -0.214582
6.00214 6.92262 5.22761 0.021270 -0.022484 -0.177214
3.08834 6.96728 5.44440 -0.178020 -0.208992 0.267003
-----------------------------------------------------------------------------------
total drift: 0.003203 0.014935 -0.001359
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9342553523 eV
energy without entropy= -89.9512030939 energy(sigma->0) = -89.93990460
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.961 0.006 4.207
2 1.231 2.974 0.004 4.210
3 1.234 2.980 0.005 4.218
4 1.242 2.975 0.009 4.227
5 0.673 0.956 0.305 1.934
6 0.668 0.942 0.297 1.907
7 0.674 0.970 0.310 1.955
8 0.680 0.962 0.212 1.853
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.150
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.154
16 0.154 0.001 0.000 0.155
17 0.150 0.001 0.000 0.151
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.16 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 161.843
User time (sec): 161.015
System time (sec): 0.828
Elapsed time (sec): 162.049
Maximum memory used (kb): 889020.
Average memory used (kb): N/A
Minor page faults: 177760
Major page faults: 0
Voluntary context switches: 3446