./iterations/neb0_image02_iter101_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:11:19
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 0.238 0.479- 5 1.64 6 1.64
2 0.540 0.476 0.374- 6 1.64 8 1.65
3 0.331 0.374 0.666- 5 1.65 7 1.65
4 0.278 0.633 0.600- 18 0.98 7 1.65
5 0.329 0.243 0.567- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.594 0.332 0.432- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.264 0.516 0.715- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.532 0.640 0.377- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.325 0.120 0.651- 5 1.49
10 0.213 0.249 0.474- 5 1.49
11 0.663 0.261 0.322- 6 1.49
12 0.684 0.355 0.549- 6 1.49
13 0.118 0.496 0.738- 7 1.49
14 0.337 0.559 0.839- 7 1.49
15 0.393 0.685 0.353- 8 1.49
16 0.621 0.696 0.271- 8 1.49
17 0.578 0.692 0.510- 8 1.50
18 0.340 0.707 0.613- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467661350 0.237880490 0.478824720
0.539955710 0.475981850 0.374380980
0.330711690 0.374245160 0.665953430
0.278019960 0.632590650 0.599672920
0.329324030 0.242724990 0.567144900
0.593665620 0.332458610 0.432082400
0.264328980 0.516414300 0.715392680
0.532266000 0.640496450 0.377264300
0.325454240 0.120397610 0.651429890
0.213442060 0.248501470 0.473843740
0.663428040 0.261080930 0.322104770
0.684046340 0.355365830 0.548707670
0.118441640 0.496036080 0.737622620
0.337040690 0.558544330 0.838645500
0.392750310 0.685371800 0.353142980
0.621150720 0.695826940 0.271069260
0.578319100 0.691502720 0.510443560
0.340079610 0.707097800 0.613331680
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)
0.46766135 0.23788049 0.47882472
0.53995571 0.47598185 0.37438098
0.33071169 0.37424516 0.66595343
0.27801996 0.63259065 0.59967292
0.32932403 0.24272499 0.56714490
0.59366562 0.33245861 0.43208240
0.26432898 0.51641430 0.71539268
0.53226600 0.64049645 0.37726430
0.32545424 0.12039761 0.65142989
0.21344206 0.24850147 0.47384374
0.66342804 0.26108093 0.32210477
0.68404634 0.35536583 0.54870767
0.11844164 0.49603608 0.73762262
0.33704069 0.55854433 0.83864550
0.39275031 0.68537180 0.35314298
0.62115072 0.69582694 0.27106926
0.57831910 0.69150272 0.51044356
0.34007961 0.70709780 0.61333168
position of ions in cartesian coordinates (Angst):
4.67661350 2.37880490 4.78824720
5.39955710 4.75981850 3.74380980
3.30711690 3.74245160 6.65953430
2.78019960 6.32590650 5.99672920
3.29324030 2.42724990 5.67144900
5.93665620 3.32458610 4.32082400
2.64328980 5.16414300 7.15392680
5.32266000 6.40496450 3.77264300
3.25454240 1.20397610 6.51429890
2.13442060 2.48501470 4.73843740
6.63428040 2.61080930 3.22104770
6.84046340 3.55365830 5.48707670
1.18441640 4.96036080 7.37622620
3.37040690 5.58544330 8.38645500
3.92750310 6.85371800 3.53142980
6.21150720 6.95826940 2.71069260
5.78319100 6.91502720 5.10443560
3.40079610 7.07097800 6.13331680
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
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 : 624
total energy-change (2. order) : 0.3677385E+03 (-0.1429360E+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 = 902.43449447
-Hartree energ DENC = -2697.09578692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88892918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00217184
eigenvalues EBANDS = -270.21177469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.73850819 eV
energy without entropy = 367.74068002 energy(sigma->0) = 367.73923213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3630854E+03 (-0.3483628E+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 = 902.43449447
-Hartree energ DENC = -2697.09578692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88892918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00444930
eigenvalues EBANDS = -633.30381025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.65309377 eV
energy without entropy = 4.64864447 energy(sigma->0) = 4.65161067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001252E+03 (-0.9979216E+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 = 902.43449447
-Hartree energ DENC = -2697.09578692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88892918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01924579
eigenvalues EBANDS = -733.44379951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47209901 eV
energy without entropy = -95.49134480 energy(sigma->0) = -95.47851427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4684954E+01 (-0.4673990E+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 = 902.43449447
-Hartree energ DENC = -2697.09578692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88892918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02624988
eigenvalues EBANDS = -738.13575754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15705294 eV
energy without entropy = -100.18330282 energy(sigma->0) = -100.16580290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9277078E-01 (-0.9272859E-01)
number of electron 50.0000019 magnetization
augmentation part 2.6695768 magnetization
Broyden mixing:
rms(total) = 0.22210E+01 rms(broyden)= 0.22200E+01
rms(prec ) = 0.27308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2697.09578692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88892918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02580064
eigenvalues EBANDS = -738.22807907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24982372 eV
energy without entropy = -100.27562436 energy(sigma->0) = -100.25842393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8588691E+01 (-0.3082776E+01)
number of electron 50.0000017 magnetization
augmentation part 2.1088864 magnetization
Broyden mixing:
rms(total) = 0.11688E+01 rms(broyden)= 0.11685E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2799.94797165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62310240
PAW double counting = 3105.48037782 -3043.89110057
entropy T*S EENTRO = 0.02112254
eigenvalues EBANDS = -632.01630926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66113307 eV
energy without entropy = -91.68225561 energy(sigma->0) = -91.66817392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8222978E+00 (-0.1817521E+00)
number of electron 50.0000016 magnetization
augmentation part 2.0215910 magnetization
Broyden mixing:
rms(total) = 0.48316E+00 rms(broyden)= 0.48310E+00
rms(prec ) = 0.59046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
1.1384 1.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2826.22221112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70914475
PAW double counting = 4733.57084097 -4672.09649336
entropy T*S EENTRO = 0.01983363
eigenvalues EBANDS = -606.88959585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83883532 eV
energy without entropy = -90.85866895 energy(sigma->0) = -90.84544653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3855076E+00 (-0.5601511E-01)
number of electron 50.0000016 magnetization
augmentation part 2.0445526 magnetization
Broyden mixing:
rms(total) = 0.16840E+00 rms(broyden)= 0.16839E+00
rms(prec ) = 0.23036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2039 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2841.31533310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94475189
PAW double counting = 5444.81942973 -5383.34734577
entropy T*S EENTRO = 0.01916996
eigenvalues EBANDS = -592.64364607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45332770 eV
energy without entropy = -90.47249765 energy(sigma->0) = -90.45971768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8868763E-01 (-0.1386084E-01)
number of electron 50.0000016 magnetization
augmentation part 2.0481726 magnetization
Broyden mixing:
rms(total) = 0.43465E-01 rms(broyden)= 0.43442E-01
rms(prec ) = 0.87091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
2.3622 1.1104 1.1104 1.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2857.50865532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97850668
PAW double counting = 5753.33846272 -5691.92209278
entropy T*S EENTRO = 0.01900226
eigenvalues EBANDS = -577.33950929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36464006 eV
energy without entropy = -90.38364232 energy(sigma->0) = -90.37097415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6258666E-02 (-0.4707423E-02)
number of electron 50.0000016 magnetization
augmentation part 2.0371447 magnetization
Broyden mixing:
rms(total) = 0.32318E-01 rms(broyden)= 0.32305E-01
rms(prec ) = 0.55287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
2.2631 2.2631 0.9049 1.1141 1.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2866.32954607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34551701
PAW double counting = 5787.85891651 -5726.45677258
entropy T*S EENTRO = 0.01836171
eigenvalues EBANDS = -568.86450362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35838140 eV
energy without entropy = -90.37674311 energy(sigma->0) = -90.36450197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3538227E-02 (-0.7062009E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0390934 magnetization
Broyden mixing:
rms(total) = 0.15166E-01 rms(broyden)= 0.15165E-01
rms(prec ) = 0.34056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
2.6967 1.9643 1.0853 1.0853 1.2182 1.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2867.53841181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30667563
PAW double counting = 5737.55770469 -5676.12384314
entropy T*S EENTRO = 0.01833076
eigenvalues EBANDS = -567.65202142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36191962 eV
energy without entropy = -90.38025038 energy(sigma->0) = -90.36802988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3311222E-02 (-0.7241694E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0434735 magnetization
Broyden mixing:
rms(total) = 0.12888E-01 rms(broyden)= 0.12877E-01
rms(prec ) = 0.23541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
2.6493 2.6493 0.9580 1.1435 1.1435 1.0914 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2870.00847490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37616638
PAW double counting = 5734.07063649 -5672.62271892
entropy T*S EENTRO = 0.01844216
eigenvalues EBANDS = -565.26892772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36523085 eV
energy without entropy = -90.38367300 energy(sigma->0) = -90.37137823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2957258E-02 (-0.1465770E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0427358 magnetization
Broyden mixing:
rms(total) = 0.81839E-02 rms(broyden)= 0.81828E-02
rms(prec ) = 0.15269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
3.4244 2.5048 2.1453 0.9331 1.0893 1.0893 1.0773 1.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2870.86116944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35537370
PAW double counting = 5712.07375460 -5650.62137624
entropy T*S EENTRO = 0.01821875
eigenvalues EBANDS = -564.40263513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36818810 eV
energy without entropy = -90.38640685 energy(sigma->0) = -90.37426102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2966126E-02 (-0.1316864E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0412973 magnetization
Broyden mixing:
rms(total) = 0.56002E-02 rms(broyden)= 0.55973E-02
rms(prec ) = 0.91520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
4.4100 2.4281 2.4281 1.1414 1.1414 1.0616 0.8955 1.0017 1.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2872.38476845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39640810
PAW double counting = 5725.54299585 -5664.09185287
entropy T*S EENTRO = 0.01808595
eigenvalues EBANDS = -562.92166846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37115423 eV
energy without entropy = -90.38924018 energy(sigma->0) = -90.37718288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2384416E-02 (-0.4307920E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0402931 magnetization
Broyden mixing:
rms(total) = 0.41547E-02 rms(broyden)= 0.41532E-02
rms(prec ) = 0.62307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7693
5.1579 2.6714 2.2779 1.4495 1.0582 1.0582 1.0814 1.0814 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2872.91207556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40901667
PAW double counting = 5730.05437548 -5668.60626006
entropy T*S EENTRO = 0.01810804
eigenvalues EBANDS = -562.40634886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37353864 eV
energy without entropy = -90.39164668 energy(sigma->0) = -90.37957466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1318226E-02 (-0.5601539E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0420077 magnetization
Broyden mixing:
rms(total) = 0.30859E-02 rms(broyden)= 0.30825E-02
rms(prec ) = 0.44303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8623
5.7971 2.8914 2.6735 1.7768 1.0254 1.0254 1.1507 1.1507 1.1787 0.9372
0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2872.82097300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39371805
PAW double counting = 5724.22770107 -5662.77533349
entropy T*S EENTRO = 0.01812272
eigenvalues EBANDS = -562.48773788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37485687 eV
energy without entropy = -90.39297959 energy(sigma->0) = -90.38089778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.8763895E-03 (-0.1489244E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0420434 magnetization
Broyden mixing:
rms(total) = 0.18908E-02 rms(broyden)= 0.18904E-02
rms(prec ) = 0.24665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8509
6.3888 3.0173 2.4552 2.1375 1.0223 1.0223 1.1215 1.1215 1.0522 0.9956
0.9956 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2872.90846996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39455646
PAW double counting = 5726.67567805 -5665.22370150
entropy T*S EENTRO = 0.01806765
eigenvalues EBANDS = -562.40150962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37573326 eV
energy without entropy = -90.39380091 energy(sigma->0) = -90.38175581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1760703E-03 (-0.4304045E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0418705 magnetization
Broyden mixing:
rms(total) = 0.98069E-03 rms(broyden)= 0.98020E-03
rms(prec ) = 0.13658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9232
6.7891 3.4935 2.5417 2.2654 1.5975 1.0275 1.0275 1.1540 1.1540 1.0749
1.0749 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2872.87178769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39219240
PAW double counting = 5726.40729768 -5664.95520472
entropy T*S EENTRO = 0.01806520
eigenvalues EBANDS = -562.43611786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37590933 eV
energy without entropy = -90.39397453 energy(sigma->0) = -90.38193106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.2063510E-03 (-0.3212916E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0415683 magnetization
Broyden mixing:
rms(total) = 0.33131E-03 rms(broyden)= 0.33044E-03
rms(prec ) = 0.52295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9343
7.3541 3.9972 2.6301 2.2792 1.6821 1.0145 1.0145 1.1017 1.1017 1.0732
1.0732 0.9956 0.8813 0.8813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2872.88491419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39318902
PAW double counting = 5727.87515975 -5666.42344249
entropy T*S EENTRO = 0.01805076
eigenvalues EBANDS = -562.42380419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37611568 eV
energy without entropy = -90.39416644 energy(sigma->0) = -90.38213260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4663606E-04 (-0.3375195E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0415260 magnetization
Broyden mixing:
rms(total) = 0.38441E-03 rms(broyden)= 0.38435E-03
rms(prec ) = 0.51202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9736
7.5480 4.1770 2.6430 2.2023 2.2023 1.0469 1.0469 1.2237 1.2237 1.2224
1.2224 0.9779 0.9779 0.9735 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2872.87541566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39284036
PAW double counting = 5727.86916698 -5666.41751925
entropy T*S EENTRO = 0.01805175
eigenvalues EBANDS = -562.43293215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37616232 eV
energy without entropy = -90.39421407 energy(sigma->0) = -90.38217957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.4951083E-04 (-0.6687271E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0415094 magnetization
Broyden mixing:
rms(total) = 0.31498E-03 rms(broyden)= 0.31489E-03
rms(prec ) = 0.39917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9832
7.7532 4.5213 2.5921 2.5921 2.3004 1.7413 1.0296 1.0296 1.1354 1.1354
1.0844 1.0844 0.8950 0.8950 0.9707 0.9707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2872.87081423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39293144
PAW double counting = 5727.35521852 -5665.90371090
entropy T*S EENTRO = 0.01805648
eigenvalues EBANDS = -562.43753880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37621183 eV
energy without entropy = -90.39426830 energy(sigma->0) = -90.38223065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1027496E-04 (-0.2896210E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0415763 magnetization
Broyden mixing:
rms(total) = 0.25158E-03 rms(broyden)= 0.25150E-03
rms(prec ) = 0.31565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9547
7.7809 4.7083 2.7729 2.7729 2.1641 1.8247 1.1059 1.1059 1.0678 1.0678
1.1084 1.1084 0.9999 0.9999 0.8897 0.8897 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2872.85671471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39212550
PAW double counting = 5726.88257953 -5665.43089765
entropy T*S EENTRO = 0.01805474
eigenvalues EBANDS = -562.45101518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37622210 eV
energy without entropy = -90.39427685 energy(sigma->0) = -90.38224035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1986896E-05 (-0.1960338E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0415763 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.43449447
-Hartree energ DENC = -2872.85458301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39197830
PAW double counting = 5726.81537577 -5665.36365223
entropy T*S EENTRO = 0.01805304
eigenvalues EBANDS = -562.45304162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37622409 eV
energy without entropy = -90.39427713 energy(sigma->0) = -90.38224177
--------------------------------------------------------------------------------------------------------
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 -79.6522 2 -79.6545 3 -79.6640 4 -79.6781 5 -93.1265
6 -93.0706 7 -92.9970 8 -92.7313 9 -39.6966 10 -39.6683
11 -39.5979 12 -39.5954 13 -39.5498 14 -39.6386 15 -39.6519
16 -39.6366 17 -39.7444 18 -43.9276
E-fermi : -5.7561 XC(G=0): -2.6493 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2232 2.00000
2 -24.0049 2.00000
3 -23.6420 2.00000
4 -23.3224 2.00000
5 -14.0474 2.00000
6 -13.4107 2.00000
7 -12.5877 2.00000
8 -11.5443 2.00000
9 -10.5125 2.00000
10 -9.8376 2.00000
11 -9.4373 2.00000
12 -9.3403 2.00000
13 -8.9486 2.00000
14 -8.5891 2.00000
15 -8.4952 2.00000
16 -8.1954 2.00000
17 -7.8418 2.00000
18 -7.6022 2.00000
19 -7.0966 2.00000
20 -6.8960 2.00000
21 -6.8056 2.00000
22 -6.4506 2.00001
23 -6.3348 2.00033
24 -6.1337 2.02256
25 -5.9150 1.97722
26 -0.0241 0.00000
27 0.0761 0.00000
28 0.5720 0.00000
29 0.6401 0.00000
30 0.7012 0.00000
31 1.1732 0.00000
32 1.3721 0.00000
33 1.5342 0.00000
34 1.5896 0.00000
35 1.7742 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2237 2.00000
2 -24.0054 2.00000
3 -23.6424 2.00000
4 -23.3230 2.00000
5 -14.0476 2.00000
6 -13.4109 2.00000
7 -12.5882 2.00000
8 -11.5448 2.00000
9 -10.5120 2.00000
10 -9.8378 2.00000
11 -9.4392 2.00000
12 -9.3412 2.00000
13 -8.9485 2.00000
14 -8.5897 2.00000
15 -8.4948 2.00000
16 -8.1955 2.00000
17 -7.8428 2.00000
18 -7.6027 2.00000
19 -7.0992 2.00000
20 -6.8973 2.00000
21 -6.8068 2.00000
22 -6.4519 2.00001
23 -6.3364 2.00032
24 -6.1289 2.02419
25 -5.9197 1.98906
26 0.0435 0.00000
27 0.1462 0.00000
28 0.5312 0.00000
29 0.6911 0.00000
30 0.7435 0.00000
31 0.9438 0.00000
32 1.3082 0.00000
33 1.4535 0.00000
34 1.6548 0.00000
35 1.7547 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2238 2.00000
2 -24.0054 2.00000
3 -23.6424 2.00000
4 -23.3230 2.00000
5 -14.0470 2.00000
6 -13.4107 2.00000
7 -12.5901 2.00000
8 -11.5452 2.00000
9 -10.5091 2.00000
10 -9.8372 2.00000
11 -9.4371 2.00000
12 -9.3451 2.00000
13 -8.9481 2.00000
14 -8.5890 2.00000
15 -8.4992 2.00000
16 -8.1971 2.00000
17 -7.8442 2.00000
18 -7.6016 2.00000
19 -7.0972 2.00000
20 -6.8953 2.00000
21 -6.8023 2.00000
22 -6.4565 2.00001
23 -6.3335 2.00035
24 -6.1340 2.02247
25 -5.9096 1.96262
26 -0.0337 0.00000
27 0.1143 0.00000
28 0.5029 0.00000
29 0.6443 0.00000
30 0.9778 0.00000
31 1.0018 0.00000
32 1.1001 0.00000
33 1.5343 0.00000
34 1.5991 0.00000
35 1.6650 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2238 2.00000
2 -24.0054 2.00000
3 -23.6424 2.00000
4 -23.3229 2.00000
5 -14.0477 2.00000
6 -13.4108 2.00000
7 -12.5882 2.00000
8 -11.5450 2.00000
9 -10.5123 2.00000
10 -9.8383 2.00000
11 -9.4388 2.00000
12 -9.3403 2.00000
13 -8.9486 2.00000
14 -8.5891 2.00000
15 -8.4956 2.00000
16 -8.1958 2.00000
17 -7.8429 2.00000
18 -7.6032 2.00000
19 -7.0991 2.00000
20 -6.8940 2.00000
21 -6.8065 2.00000
22 -6.4520 2.00001
23 -6.3358 2.00033
24 -6.1344 2.02235
25 -5.9163 1.98070
26 0.0515 0.00000
27 0.1391 0.00000
28 0.4961 0.00000
29 0.6858 0.00000
30 0.7140 0.00000
31 1.0528 0.00000
32 1.2420 0.00000
33 1.4806 0.00000
34 1.6384 0.00000
35 1.6903 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2237 2.00000
2 -24.0054 2.00000
3 -23.6425 2.00000
4 -23.3228 2.00000
5 -14.0470 2.00000
6 -13.4106 2.00000
7 -12.5902 2.00000
8 -11.5449 2.00000
9 -10.5083 2.00000
10 -9.8370 2.00000
11 -9.4385 2.00000
12 -9.3455 2.00000
13 -8.9475 2.00000
14 -8.5890 2.00000
15 -8.4984 2.00000
16 -8.1965 2.00000
17 -7.8446 2.00000
18 -7.6013 2.00000
19 -7.0986 2.00000
20 -6.8962 2.00000
21 -6.8026 2.00000
22 -6.4570 2.00001
23 -6.3345 2.00034
24 -6.1282 2.02444
25 -5.9138 1.97417
26 0.0067 0.00000
27 0.1737 0.00000
28 0.5781 0.00000
29 0.6678 0.00000
30 0.8309 0.00000
31 1.0651 0.00000
32 1.1827 0.00000
33 1.3286 0.00000
34 1.5164 0.00000
35 1.6258 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2236 2.00000
2 -24.0054 2.00000
3 -23.6424 2.00000
4 -23.3231 2.00000
5 -14.0470 2.00000
6 -13.4105 2.00000
7 -12.5903 2.00000
8 -11.5453 2.00000
9 -10.5086 2.00000
10 -9.8377 2.00000
11 -9.4380 2.00000
12 -9.3447 2.00000
13 -8.9476 2.00000
14 -8.5884 2.00000
15 -8.4992 2.00000
16 -8.1969 2.00000
17 -7.8446 2.00000
18 -7.6017 2.00000
19 -7.0985 2.00000
20 -6.8929 2.00000
21 -6.8023 2.00000
22 -6.4573 2.00001
23 -6.3340 2.00034
24 -6.1339 2.02250
25 -5.9098 1.96320
26 0.0281 0.00000
27 0.1603 0.00000
28 0.4892 0.00000
29 0.6941 0.00000
30 0.8275 0.00000
31 1.0313 0.00000
32 1.1875 0.00000
33 1.4079 0.00000
34 1.5249 0.00000
35 1.6837 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2238 2.00000
2 -24.0053 2.00000
3 -23.6423 2.00000
4 -23.3230 2.00000
5 -14.0476 2.00000
6 -13.4108 2.00000
7 -12.5883 2.00000
8 -11.5450 2.00000
9 -10.5114 2.00000
10 -9.8381 2.00000
11 -9.4400 2.00000
12 -9.3406 2.00000
13 -8.9481 2.00000
14 -8.5890 2.00000
15 -8.4946 2.00000
16 -8.1954 2.00000
17 -7.8434 2.00000
18 -7.6029 2.00000
19 -7.1010 2.00000
20 -6.8948 2.00000
21 -6.8067 2.00000
22 -6.4526 2.00001
23 -6.3367 2.00032
24 -6.1286 2.02427
25 -5.9201 1.98993
26 0.0691 0.00000
27 0.2180 0.00000
28 0.5897 0.00000
29 0.6425 0.00000
30 0.8361 0.00000
31 0.9684 0.00000
32 1.2302 0.00000
33 1.3313 0.00000
34 1.4777 0.00000
35 1.6650 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2234 2.00000
2 -24.0049 2.00000
3 -23.6419 2.00000
4 -23.3226 2.00000
5 -14.0468 2.00000
6 -13.4103 2.00000
7 -12.5901 2.00000
8 -11.5447 2.00000
9 -10.5076 2.00000
10 -9.8372 2.00000
11 -9.4391 2.00000
12 -9.3448 2.00000
13 -8.9467 2.00000
14 -8.5879 2.00000
15 -8.4978 2.00000
16 -8.1960 2.00000
17 -7.8448 2.00000
18 -7.6009 2.00000
19 -7.0999 2.00000
20 -6.8933 2.00000
21 -6.8017 2.00000
22 -6.4575 2.00001
23 -6.3342 2.00034
24 -6.1276 2.02463
25 -5.9133 1.97295
26 0.0566 0.00000
27 0.2124 0.00000
28 0.5738 0.00000
29 0.6167 0.00000
30 0.9315 0.00000
31 1.1233 0.00000
32 1.1792 0.00000
33 1.3329 0.00000
34 1.4960 0.00000
35 1.6304 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
13.673 -16.752 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.752 20.556 0.060 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.060 -10.246 0.014 -0.038 12.655 -0.018 0.051
-0.020 0.026 0.014 -10.246 0.062 -0.018 12.656 -0.083
0.006 -0.008 -0.038 0.062 -10.334 0.051 -0.083 12.773
0.059 -0.075 12.655 -0.018 0.051 -15.551 0.024 -0.069
0.025 -0.032 -0.018 12.656 -0.083 0.024 -15.551 0.111
-0.008 0.010 0.051 -0.083 12.773 -0.069 0.111 -15.709
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.163 0.069 -0.022 0.066 0.028 -0.009
0.572 0.140 0.152 0.065 -0.020 0.030 0.013 -0.004
0.163 0.152 2.276 -0.027 0.075 0.286 -0.019 0.052
0.069 0.065 -0.027 2.290 -0.123 -0.018 0.288 -0.085
-0.022 -0.020 0.075 -0.123 2.451 0.052 -0.085 0.406
0.066 0.030 0.286 -0.018 0.052 0.040 -0.005 0.015
0.028 0.013 -0.019 0.288 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.052 -0.085 0.406 0.015 -0.024 0.075
------------------------ 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 -31.54748 1058.08226 -124.10239 -48.37852 -60.63789 -588.49916
Hartree 729.09765 1452.55684 691.22183 -57.93667 -38.83505 -433.63666
E(xc) -204.28579 -203.36423 -204.42154 0.11859 0.00225 -0.25804
Local -1282.46788 -3056.03156 -1162.83308 115.83469 99.41357 1013.68341
n-local 17.16922 16.68403 15.86271 0.36881 -0.65578 -0.23621
augment 7.50124 6.03739 8.22799 -0.68959 0.03655 0.24286
Kinetic 753.92168 715.17320 765.83854 -9.38423 0.22596 8.23438
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0782928 -3.3290007 -2.6728877 -0.0669187 -0.4503934 -0.4694179
in kB -4.9319709 -5.3336495 -4.2824400 -0.1072156 -0.7216101 -0.7520908
external PRESSURE = -4.8493535 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
-----------------------------------------------------------------------------------------------
-.382E+02 0.188E+03 0.599E+02 0.408E+02 -.207E+03 -.681E+02 -.254E+01 0.191E+02 0.822E+01 -.609E-04 -.116E-03 0.336E-03
-.462E+02 -.419E+02 0.134E+03 0.372E+02 0.376E+02 -.147E+03 0.905E+01 0.429E+01 0.124E+02 0.560E-03 0.371E-03 0.314E-03
0.174E+02 0.536E+02 -.142E+03 -.417E+01 -.556E+02 0.152E+03 -.133E+02 0.193E+01 -.998E+01 -.477E-03 -.273E-03 0.267E-06
0.103E+03 -.143E+03 0.441E+02 -.126E+03 0.136E+03 -.726E+02 0.233E+02 0.707E+01 0.283E+02 -.375E-03 0.415E-03 0.100E-03
0.115E+03 0.136E+03 -.688E+01 -.117E+03 -.138E+03 0.650E+01 0.257E+01 0.234E+01 0.440E+00 -.561E-03 -.608E-03 0.690E-04
-.164E+03 0.612E+02 0.255E+02 0.168E+03 -.621E+02 -.253E+02 -.363E+01 0.844E+00 -.241E+00 0.855E-03 -.789E-03 0.350E-03
0.852E+02 -.372E+02 -.148E+03 -.868E+02 0.391E+02 0.151E+03 0.154E+01 -.208E+01 -.254E+01 -.347E-03 0.799E-03 0.613E-05
-.323E+02 -.144E+03 0.476E+02 0.320E+02 0.148E+03 -.478E+02 0.322E+00 -.371E+01 0.171E+00 -.425E-04 0.132E-02 0.845E-04
0.104E+02 0.426E+02 -.264E+02 -.104E+02 -.452E+02 0.282E+02 0.784E-01 0.261E+01 -.181E+01 -.568E-04 -.543E-04 -.230E-05
0.446E+02 0.143E+02 0.276E+02 -.470E+02 -.141E+02 -.296E+02 0.245E+01 -.116E+00 0.200E+01 -.224E-04 -.501E-04 0.693E-04
-.331E+02 0.258E+02 0.349E+02 0.345E+02 -.274E+02 -.373E+02 -.150E+01 0.153E+01 0.238E+01 0.622E-04 -.757E-04 0.107E-05
-.433E+02 0.154E+01 -.300E+02 0.452E+02 -.104E+01 0.324E+02 -.190E+01 -.465E+00 -.244E+01 0.687E-04 -.344E-04 0.343E-04
0.485E+02 0.859E+00 -.202E+02 -.515E+02 -.130E+01 0.207E+02 0.311E+01 0.407E+00 -.468E+00 -.200E-04 0.238E-04 0.198E-04
-.115E+02 -.160E+02 -.466E+02 0.130E+02 0.168E+02 0.492E+02 -.153E+01 -.868E+00 -.260E+01 -.263E-04 0.570E-04 0.345E-04
0.276E+02 -.264E+02 0.235E+02 -.306E+02 0.274E+02 -.240E+02 0.300E+01 -.935E+00 0.493E+00 0.424E-04 0.860E-04 0.292E-04
-.252E+02 -.246E+02 0.306E+02 0.271E+02 0.258E+02 -.328E+02 -.185E+01 -.116E+01 0.222E+01 -.181E-04 0.811E-04 0.119E-04
-.245E+02 -.286E+02 -.245E+02 0.255E+02 0.297E+02 0.271E+02 -.973E+00 -.103E+01 -.267E+01 -.298E-04 0.726E-04 -.176E-04
-.463E+02 -.854E+02 -.160E+02 0.511E+02 0.912E+02 0.169E+02 -.501E+01 -.623E+01 -.914E+00 -.229E-03 -.187E-03 -.239E-04
-----------------------------------------------------------------------------------------------
-.132E+02 -.236E+02 -.330E+02 -.711E-13 -.568E-13 0.320E-13 0.132E+02 0.236E+02 0.330E+02 -.678E-03 0.104E-02 0.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67661 2.37880 4.78825 0.019708 0.013048 -0.006803
5.39956 4.75982 3.74381 -0.020922 0.039189 -0.014006
3.30712 3.74245 6.65953 -0.046428 -0.058799 -0.035989
2.78020 6.32591 5.99673 0.261249 0.551945 -0.081284
3.29324 2.42725 5.67145 0.026125 0.108443 0.061058
5.93666 3.32459 4.32082 0.061892 0.003553 -0.025629
2.64329 5.16414 7.15393 -0.077430 -0.155679 0.223834
5.32266 6.40496 3.77264 0.081444 -0.013193 -0.025065
3.25454 1.20398 6.51430 -0.005441 -0.021074 0.013934
2.13442 2.48501 4.73844 -0.027473 0.016608 0.013312
6.63428 2.61081 3.22105 -0.007376 -0.020316 0.003432
6.84046 3.55366 5.48708 -0.031743 0.027429 -0.018188
1.18442 4.96036 7.37623 0.060342 -0.035364 0.012313
3.37041 5.58544 8.38645 -0.036650 -0.031683 -0.008409
3.92750 6.85372 3.53143 -0.022373 -0.009257 -0.055477
6.21151 6.95827 2.71069 0.035461 -0.008238 0.004075
5.78319 6.91503 5.10444 -0.013049 0.011265 -0.008834
3.40080 7.07098 6.13332 -0.257335 -0.417880 -0.052273
-----------------------------------------------------------------------------------
total drift: 0.006804 -0.001141 -0.003779
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3762240898 eV
energy without entropy= -90.3942771325 energy(sigma->0) = -90.38224177
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.215
2 1.232 2.979 0.005 4.215
3 1.235 2.975 0.005 4.215
4 1.244 2.947 0.010 4.201
5 0.671 0.956 0.306 1.934
6 0.671 0.958 0.309 1.937
7 0.673 0.963 0.303 1.940
8 0.687 0.978 0.205 1.869
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.987
User time (sec): 159.675
System time (sec): 1.312
Elapsed time (sec): 161.158
Maximum memory used (kb): 888552.
Average memory used (kb): N/A
Minor page faults: 177714
Major page faults: 0
Voluntary context switches: 5003