./iterations/neb0_image01_iter151_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 03:31:50
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 0.466 0.251 0.476- 6 1.64 5 1.65
2 0.555 0.477 0.356- 8 1.64 6 1.65
3 0.326 0.378 0.669- 5 1.64 7 1.64
4 0.267 0.643 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.565- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.598 0.335 0.428- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.257 0.514 0.731- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.537 0.639 0.365- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.325 0.125 0.644- 5 1.49
10 0.211 0.260 0.472- 5 1.49
11 0.668 0.253 0.326- 6 1.48
12 0.684 0.365 0.545- 6 1.49
13 0.112 0.493 0.750- 7 1.49
14 0.330 0.540 0.858- 7 1.49
15 0.397 0.673 0.326- 8 1.49
16 0.635 0.707 0.276- 8 1.49
17 0.560 0.687 0.506- 8 1.50
18 0.355 0.681 0.609- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465756030 0.250896270 0.476281580
0.555423210 0.476647280 0.355550100
0.326232730 0.378230340 0.668770080
0.267409680 0.643418200 0.627978440
0.327251490 0.250838280 0.565355620
0.597508230 0.334814140 0.427726610
0.257295150 0.514131030 0.730657090
0.537011630 0.639255460 0.365378540
0.324837760 0.124695590 0.643914830
0.211298740 0.259921730 0.472309220
0.667907350 0.252575300 0.326460920
0.683759210 0.365431460 0.545452130
0.111569650 0.492691650 0.750337820
0.330243630 0.540370030 0.857804250
0.397166850 0.673016630 0.326451640
0.634838520 0.706877590 0.275585430
0.559914180 0.687255770 0.505897420
0.354661950 0.681451150 0.609146230
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)
0.46575603 0.25089627 0.47628158
0.55542321 0.47664728 0.35555010
0.32623273 0.37823034 0.66877008
0.26740968 0.64341820 0.62797844
0.32725149 0.25083828 0.56535562
0.59750823 0.33481414 0.42772661
0.25729515 0.51413103 0.73065709
0.53701163 0.63925546 0.36537854
0.32483776 0.12469559 0.64391483
0.21129874 0.25992173 0.47230922
0.66790735 0.25257530 0.32646092
0.68375921 0.36543146 0.54545213
0.11156965 0.49269165 0.75033782
0.33024363 0.54037003 0.85780425
0.39716685 0.67301663 0.32645164
0.63483852 0.70687759 0.27558543
0.55991418 0.68725577 0.50589742
0.35466195 0.68145115 0.60914623
position of ions in cartesian coordinates (Angst):
4.65756030 2.50896270 4.76281580
5.55423210 4.76647280 3.55550100
3.26232730 3.78230340 6.68770080
2.67409680 6.43418200 6.27978440
3.27251490 2.50838280 5.65355620
5.97508230 3.34814140 4.27726610
2.57295150 5.14131030 7.30657090
5.37011630 6.39255460 3.65378540
3.24837760 1.24695590 6.43914830
2.11298740 2.59921730 4.72309220
6.67907350 2.52575300 3.26460920
6.83759210 3.65431460 5.45452130
1.11569650 4.92691650 7.50337820
3.30243630 5.40370030 8.57804250
3.97166850 6.73016630 3.26451640
6.34838520 7.06877590 2.75585430
5.59914180 6.87255770 5.05897420
3.54661950 6.81451150 6.09146230
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4062 (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) : 0.3658096E+03 (-0.1429903E+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 = 844.44712372
-Hartree energ DENC = -2638.95454003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85644946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00022397
eigenvalues EBANDS = -272.26447999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.80959513 eV
energy without entropy = 365.80937116 energy(sigma->0) = 365.80952047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3625722E+03 (-0.3496989E+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 = 844.44712372
-Hartree energ DENC = -2638.95454003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85644946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00317758
eigenvalues EBANDS = -634.83960670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23742203 eV
energy without entropy = 3.23424445 energy(sigma->0) = 3.23636284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9875914E+02 (-0.9840941E+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 = 844.44712372
-Hartree energ DENC = -2638.95454003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85644946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02226388
eigenvalues EBANDS = -733.61783774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52172272 eV
energy without entropy = -95.54398660 energy(sigma->0) = -95.52914401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4688318E+01 (-0.4677167E+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 = 844.44712372
-Hartree energ DENC = -2638.95454003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85644946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03006080
eigenvalues EBANDS = -738.31395236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21004041 eV
energy without entropy = -100.24010121 energy(sigma->0) = -100.22006068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9391093E-01 (-0.9386185E-01)
number of electron 49.9999896 magnetization
augmentation part 2.6719856 magnetization
Broyden mixing:
rms(total) = 0.22211E+01 rms(broyden)= 0.22201E+01
rms(prec ) = 0.27310E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2638.95454003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85644946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02962809
eigenvalues EBANDS = -738.40743057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30395134 eV
energy without entropy = -100.33357943 energy(sigma->0) = -100.31382737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8627074E+01 (-0.3100031E+01)
number of electron 49.9999912 magnetization
augmentation part 2.1083467 magnetization
Broyden mixing:
rms(total) = 0.11659E+01 rms(broyden)= 0.11655E+01
rms(prec ) = 0.12980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2741.79436194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62594682
PAW double counting = 3104.56018672 -3042.97261800
entropy T*S EENTRO = 0.02653718
eigenvalues EBANDS = -632.20484310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67687740 eV
energy without entropy = -91.70341458 energy(sigma->0) = -91.68572312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8014118E+00 (-0.1831663E+00)
number of electron 49.9999914 magnetization
augmentation part 2.0218736 magnetization
Broyden mixing:
rms(total) = 0.48404E+00 rms(broyden)= 0.48397E+00
rms(prec ) = 0.58885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
1.1410 1.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2767.83213274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71319337
PAW double counting = 4725.94232985 -4664.46378808
entropy T*S EENTRO = 0.02549415
eigenvalues EBANDS = -607.34283709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87546562 eV
energy without entropy = -90.90095977 energy(sigma->0) = -90.88396367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3747275E+00 (-0.5526412E-01)
number of electron 49.9999913 magnetization
augmentation part 2.0447039 magnetization
Broyden mixing:
rms(total) = 0.16663E+00 rms(broyden)= 0.16661E+00
rms(prec ) = 0.22563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.1995 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2782.69313052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95399623
PAW double counting = 5446.46993740 -5384.99267305
entropy T*S EENTRO = 0.02257941
eigenvalues EBANDS = -593.34372248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50073809 eV
energy without entropy = -90.52331750 energy(sigma->0) = -90.50826456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8169697E-01 (-0.1311705E-01)
number of electron 49.9999913 magnetization
augmentation part 2.0481716 magnetization
Broyden mixing:
rms(total) = 0.42352E-01 rms(broyden)= 0.42329E-01
rms(prec ) = 0.83217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.3874 1.1108 1.1108 1.5125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2798.36347075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97103758
PAW double counting = 5749.26702155 -5687.84474558
entropy T*S EENTRO = 0.02126507
eigenvalues EBANDS = -578.55242389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41904111 eV
energy without entropy = -90.44030618 energy(sigma->0) = -90.42612947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4496994E-02 (-0.4759832E-02)
number of electron 49.9999913 magnetization
augmentation part 2.0371757 magnetization
Broyden mixing:
rms(total) = 0.32546E-01 rms(broyden)= 0.32532E-01
rms(prec ) = 0.54257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.2503 2.2503 0.9284 1.1327 1.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2806.89877164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33876839
PAW double counting = 5786.52532731 -5725.11887776
entropy T*S EENTRO = 0.02045488
eigenvalues EBANDS = -570.36372022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41454412 eV
energy without entropy = -90.43499900 energy(sigma->0) = -90.42136241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4210057E-02 (-0.8604105E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0413119 magnetization
Broyden mixing:
rms(total) = 0.11643E-01 rms(broyden)= 0.11639E-01
rms(prec ) = 0.30614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
2.6553 1.9715 1.0082 1.2212 1.2060 1.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2807.45924787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26376750
PAW double counting = 5728.29747540 -5666.85524788
entropy T*S EENTRO = 0.02033524
eigenvalues EBANDS = -569.76811149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41875418 eV
energy without entropy = -90.43908942 energy(sigma->0) = -90.42553259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3139574E-02 (-0.6096710E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0441320 magnetization
Broyden mixing:
rms(total) = 0.12769E-01 rms(broyden)= 0.12761E-01
rms(prec ) = 0.22916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
2.6138 2.6138 0.9576 1.1386 1.1386 1.0562 1.0562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2810.10837204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35293855
PAW double counting = 5734.15306222 -5672.70294168
entropy T*S EENTRO = 0.01998971
eigenvalues EBANDS = -567.21884543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42189375 eV
energy without entropy = -90.44188346 energy(sigma->0) = -90.42855699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.2604994E-02 (-0.1395321E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0425048 magnetization
Broyden mixing:
rms(total) = 0.78635E-02 rms(broyden)= 0.78621E-02
rms(prec ) = 0.14770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
3.2886 2.5971 1.9190 0.9237 1.0894 1.0894 1.1143 1.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2811.08123837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34861358
PAW double counting = 5718.06815904 -5656.61518906
entropy T*S EENTRO = 0.01986224
eigenvalues EBANDS = -566.24698109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42449874 eV
energy without entropy = -90.44436098 energy(sigma->0) = -90.43111949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3297401E-02 (-0.1704837E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0408547 magnetization
Broyden mixing:
rms(total) = 0.75293E-02 rms(broyden)= 0.75257E-02
rms(prec ) = 0.10708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
4.2435 2.4223 2.4223 1.1580 1.1580 1.0389 0.8756 0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2812.59125193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38769191
PAW double counting = 5728.13049731 -5666.67785079
entropy T*S EENTRO = 0.01963816
eigenvalues EBANDS = -564.77879572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42779614 eV
energy without entropy = -90.44743430 energy(sigma->0) = -90.43434220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1443560E-02 (-0.2955114E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0402793 magnetization
Broyden mixing:
rms(total) = 0.54813E-02 rms(broyden)= 0.54806E-02
rms(prec ) = 0.77696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
4.6976 2.5019 2.5019 1.0679 1.0679 1.1238 1.1238 1.0051 0.9830 0.9830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2813.03231264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39936181
PAW double counting = 5729.89831839 -5668.44710152
entropy T*S EENTRO = 0.01954697
eigenvalues EBANDS = -564.34932764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42923970 eV
energy without entropy = -90.44878667 energy(sigma->0) = -90.43575536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1308484E-02 (-0.1075581E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0424652 magnetization
Broyden mixing:
rms(total) = 0.38432E-02 rms(broyden)= 0.38371E-02
rms(prec ) = 0.54263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8033
5.6312 2.6872 2.6872 1.6595 1.0387 1.0387 1.0925 1.0925 1.0182 1.0182
0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2812.93156755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38441009
PAW double counting = 5723.97528071 -5662.52005036
entropy T*S EENTRO = 0.01961454
eigenvalues EBANDS = -564.44051054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43054819 eV
energy without entropy = -90.45016273 energy(sigma->0) = -90.43708637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.8637647E-03 (-0.1608259E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0422424 magnetization
Broyden mixing:
rms(total) = 0.31430E-02 rms(broyden)= 0.31428E-02
rms(prec ) = 0.39309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8003
6.1736 2.8596 2.2232 2.2232 1.0022 1.0022 1.0702 1.0702 1.0729 1.0729
0.9642 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2813.02822083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38428178
PAW double counting = 5724.86238094 -5663.40873440
entropy T*S EENTRO = 0.01962293
eigenvalues EBANDS = -564.34301729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43141195 eV
energy without entropy = -90.45103489 energy(sigma->0) = -90.43795293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2364056E-03 (-0.3890171E-05)
number of electron 49.9999913 magnetization
augmentation part 2.0422654 magnetization
Broyden mixing:
rms(total) = 0.22319E-02 rms(broyden)= 0.22318E-02
rms(prec ) = 0.28604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9201
6.8576 3.4901 2.5552 2.1023 1.6628 1.0693 1.0693 1.1251 1.1251 1.0554
1.0554 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2812.96555460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37929429
PAW double counting = 5724.46641929 -5663.01190754
entropy T*S EENTRO = 0.01957965
eigenvalues EBANDS = -564.40175437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43164836 eV
energy without entropy = -90.45122801 energy(sigma->0) = -90.43817491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.2882900E-03 (-0.1011241E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0416132 magnetization
Broyden mixing:
rms(total) = 0.76137E-03 rms(broyden)= 0.75920E-03
rms(prec ) = 0.97670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8853
7.1006 3.8481 2.5722 2.1999 1.0484 1.0484 1.4578 1.1050 1.1050 1.1427
1.1427 0.9584 0.8454 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2813.02470301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38275063
PAW double counting = 5728.90527481 -5667.45153606
entropy T*S EENTRO = 0.01952265
eigenvalues EBANDS = -564.34552058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43193665 eV
energy without entropy = -90.45145929 energy(sigma->0) = -90.43844420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3083076E-04 (-0.1609703E-05)
number of electron 49.9999913 magnetization
augmentation part 2.0416282 magnetization
Broyden mixing:
rms(total) = 0.69768E-03 rms(broyden)= 0.69742E-03
rms(prec ) = 0.86767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
7.3180 3.9255 2.5910 2.1697 1.7019 1.0920 1.0920 1.2096 1.2096 1.1788
1.1788 0.9823 0.8427 0.8427 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2813.01292726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38194484
PAW double counting = 5728.15883621 -5666.70500737
entropy T*S EENTRO = 0.01954228
eigenvalues EBANDS = -564.35663110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43196748 eV
energy without entropy = -90.45150976 energy(sigma->0) = -90.43848157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.4665627E-04 (-0.1263649E-05)
number of electron 49.9999913 magnetization
augmentation part 2.0416339 magnetization
Broyden mixing:
rms(total) = 0.79189E-03 rms(broyden)= 0.79172E-03
rms(prec ) = 0.10010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8774
7.5013 4.1732 2.5189 2.5189 1.9413 1.0987 1.0987 1.0593 1.0593 1.1705
1.1705 1.1422 0.9306 0.9306 0.9197 0.8045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2813.01840944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38263337
PAW double counting = 5727.61232954 -5666.15876515
entropy T*S EENTRO = 0.01956640
eigenvalues EBANDS = -564.35164377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43201413 eV
energy without entropy = -90.45158053 energy(sigma->0) = -90.43853627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.2016290E-04 (-0.3877693E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0416068 magnetization
Broyden mixing:
rms(total) = 0.55473E-03 rms(broyden)= 0.55469E-03
rms(prec ) = 0.70055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
7.6344 4.5150 2.7172 2.7172 2.1369 1.4664 1.0841 1.0841 1.1396 1.1396
1.1050 1.1050 0.9551 0.9551 0.8944 0.8413 0.7168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2813.00956148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38230713
PAW double counting = 5727.22149588 -5665.76787840
entropy T*S EENTRO = 0.01955821
eigenvalues EBANDS = -564.36023055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43203430 eV
energy without entropy = -90.45159251 energy(sigma->0) = -90.43855370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7309263E-05 (-0.8539098E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0416068 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.44712372
-Hartree energ DENC = -2812.99968574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38179204
PAW double counting = 5726.84339061 -5665.38956032
entropy T*S EENTRO = 0.01954565
eigenvalues EBANDS = -564.36979876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43204161 eV
energy without entropy = -90.45158726 energy(sigma->0) = -90.43855682
--------------------------------------------------------------------------------------------------------
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 -79.7236 2 -79.7361 3 -79.6931 4 -79.5856 5 -93.1643
6 -93.1301 7 -92.9600 8 -92.8763 9 -39.7054 10 -39.6933
11 -39.6711 12 -39.6494 13 -39.6162 14 -39.5339 15 -39.7595
16 -39.8337 17 -39.9328 18 -43.8882
E-fermi : -5.8327 XC(G=0): -2.6563 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2139 2.00000
2 -24.0137 2.00000
3 -23.6913 2.00000
4 -23.3756 2.00000
5 -14.1270 2.00000
6 -13.4273 2.00000
7 -12.6445 2.00000
8 -11.6182 2.00000
9 -10.6080 2.00000
10 -9.7464 2.00000
11 -9.4745 2.00000
12 -9.2535 2.00000
13 -9.0441 2.00000
14 -8.6124 2.00000
15 -8.4772 2.00000
16 -8.2247 2.00000
17 -7.9513 2.00000
18 -7.7850 2.00000
19 -7.1302 2.00000
20 -6.9242 2.00000
21 -6.7534 2.00000
22 -6.5605 2.00000
23 -6.3242 2.00280
24 -6.2019 2.02546
25 -5.9891 1.97056
26 -0.0128 0.00000
27 0.0532 0.00000
28 0.5233 0.00000
29 0.6484 0.00000
30 0.7086 0.00000
31 1.0813 0.00000
32 1.3749 0.00000
33 1.4933 0.00000
34 1.6283 0.00000
35 1.6553 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2144 2.00000
2 -24.0143 2.00000
3 -23.6917 2.00000
4 -23.3761 2.00000
5 -14.1272 2.00000
6 -13.4276 2.00000
7 -12.6451 2.00000
8 -11.6185 2.00000
9 -10.6076 2.00000
10 -9.7463 2.00000
11 -9.4769 2.00000
12 -9.2540 2.00000
13 -9.0439 2.00000
14 -8.6128 2.00000
15 -8.4771 2.00000
16 -8.2245 2.00000
17 -7.9524 2.00000
18 -7.7856 2.00000
19 -7.1327 2.00000
20 -6.9260 2.00000
21 -6.7538 2.00000
22 -6.5615 2.00000
23 -6.3257 2.00270
24 -6.1970 2.02727
25 -5.9945 1.98458
26 0.0185 0.00000
27 0.1568 0.00000
28 0.5728 0.00000
29 0.6591 0.00000
30 0.7525 0.00000
31 0.9150 0.00000
32 1.2344 0.00000
33 1.4348 0.00000
34 1.6311 0.00000
35 1.6914 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2144 2.00000
2 -24.0143 2.00000
3 -23.6917 2.00000
4 -23.3760 2.00000
5 -14.1269 2.00000
6 -13.4275 2.00000
7 -12.6461 2.00000
8 -11.6188 2.00000
9 -10.6059 2.00000
10 -9.7472 2.00000
11 -9.4753 2.00000
12 -9.2544 2.00000
13 -9.0438 2.00000
14 -8.6113 2.00000
15 -8.4809 2.00000
16 -8.2267 2.00000
17 -7.9552 2.00000
18 -7.7851 2.00000
19 -7.1292 2.00000
20 -6.9267 2.00000
21 -6.7577 2.00000
22 -6.5594 2.00000
23 -6.3203 2.00304
24 -6.2020 2.02544
25 -5.9849 1.95850
26 0.0076 0.00000
27 0.0697 0.00000
28 0.4872 0.00000
29 0.6518 0.00000
30 0.9546 0.00000
31 0.9672 0.00000
32 1.0787 0.00000
33 1.4245 0.00000
34 1.5635 0.00000
35 1.6983 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2145 2.00000
2 -24.0143 2.00000
3 -23.6917 2.00000
4 -23.3760 2.00000
5 -14.1273 2.00000
6 -13.4274 2.00000
7 -12.6451 2.00000
8 -11.6189 2.00000
9 -10.6079 2.00000
10 -9.7469 2.00000
11 -9.4758 2.00000
12 -9.2553 2.00000
13 -9.0427 2.00000
14 -8.6112 2.00000
15 -8.4778 2.00000
16 -8.2264 2.00000
17 -7.9525 2.00000
18 -7.7855 2.00000
19 -7.1315 2.00000
20 -6.9231 2.00000
21 -6.7544 2.00000
22 -6.5604 2.00000
23 -6.3258 2.00270
24 -6.2042 2.02466
25 -5.9899 1.97262
26 0.0145 0.00000
27 0.1724 0.00000
28 0.4548 0.00000
29 0.6708 0.00000
30 0.7796 0.00000
31 0.9916 0.00000
32 1.1765 0.00000
33 1.4102 0.00000
34 1.5839 0.00000
35 1.6623 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2144 2.00000
2 -24.0143 2.00000
3 -23.6918 2.00000
4 -23.3760 2.00000
5 -14.1268 2.00000
6 -13.4274 2.00000
7 -12.6462 2.00000
8 -11.6186 2.00000
9 -10.6052 2.00000
10 -9.7466 2.00000
11 -9.4773 2.00000
12 -9.2545 2.00000
13 -9.0431 2.00000
14 -8.6112 2.00000
15 -8.4805 2.00000
16 -8.2260 2.00000
17 -7.9556 2.00000
18 -7.7850 2.00000
19 -7.1312 2.00000
20 -6.9275 2.00000
21 -6.7572 2.00000
22 -6.5597 2.00000
23 -6.3212 2.00299
24 -6.1963 2.02750
25 -5.9894 1.97121
26 0.0345 0.00000
27 0.1373 0.00000
28 0.5746 0.00000
29 0.7052 0.00000
30 0.8401 0.00000
31 1.0314 0.00000
32 1.1969 0.00000
33 1.2583 0.00000
34 1.4682 0.00000
35 1.5448 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2144 2.00000
2 -24.0142 2.00000
3 -23.6917 2.00000
4 -23.3761 2.00000
5 -14.1270 2.00000
6 -13.4271 2.00000
7 -12.6464 2.00000
8 -11.6189 2.00000
9 -10.6055 2.00000
10 -9.7473 2.00000
11 -9.4760 2.00000
12 -9.2558 2.00000
13 -9.0419 2.00000
14 -8.6096 2.00000
15 -8.4811 2.00000
16 -8.2278 2.00000
17 -7.9558 2.00000
18 -7.7851 2.00000
19 -7.1298 2.00000
20 -6.9246 2.00000
21 -6.7578 2.00000
22 -6.5585 2.00000
23 -6.3214 2.00297
24 -6.2034 2.02493
25 -5.9845 1.95759
26 0.0463 0.00000
27 0.1404 0.00000
28 0.5059 0.00000
29 0.6756 0.00000
30 0.8292 0.00000
31 1.0079 0.00000
32 1.1118 0.00000
33 1.3061 0.00000
34 1.4545 0.00000
35 1.7365 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2143 2.00000
2 -24.0143 2.00000
3 -23.6917 2.00000
4 -23.3761 2.00000
5 -14.1273 2.00000
6 -13.4274 2.00000
7 -12.6453 2.00000
8 -11.6186 2.00000
9 -10.6072 2.00000
10 -9.7463 2.00000
11 -9.4776 2.00000
12 -9.2554 2.00000
13 -9.0420 2.00000
14 -8.6110 2.00000
15 -8.4774 2.00000
16 -8.2256 2.00000
17 -7.9530 2.00000
18 -7.7857 2.00000
19 -7.1334 2.00000
20 -6.9240 2.00000
21 -6.7538 2.00000
22 -6.5607 2.00000
23 -6.3268 2.00264
24 -6.1984 2.02675
25 -5.9942 1.98387
26 0.0312 0.00000
27 0.2538 0.00000
28 0.5988 0.00000
29 0.6578 0.00000
30 0.8067 0.00000
31 0.9833 0.00000
32 1.1867 0.00000
33 1.2604 0.00000
34 1.3944 0.00000
35 1.5700 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2140 2.00000
2 -24.0139 2.00000
3 -23.6913 2.00000
4 -23.3757 2.00000
5 -14.1268 2.00000
6 -13.4270 2.00000
7 -12.6461 2.00000
8 -11.6183 2.00000
9 -10.6046 2.00000
10 -9.7464 2.00000
11 -9.4776 2.00000
12 -9.2555 2.00000
13 -9.0409 2.00000
14 -8.6089 2.00000
15 -8.4804 2.00000
16 -8.2266 2.00000
17 -7.9558 2.00000
18 -7.7846 2.00000
19 -7.1312 2.00000
20 -6.9248 2.00000
21 -6.7570 2.00000
22 -6.5585 2.00000
23 -6.3216 2.00296
24 -6.1972 2.02719
25 -5.9886 1.96905
26 0.0694 0.00000
27 0.2025 0.00000
28 0.5664 0.00000
29 0.6533 0.00000
30 0.9382 0.00000
31 1.0913 0.00000
32 1.1482 0.00000
33 1.2856 0.00000
34 1.4283 0.00000
35 1.5339 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
13.685 -16.769 -0.041 -0.019 0.002 0.051 0.024 -0.002
-16.769 20.577 0.052 0.024 -0.002 -0.066 -0.030 0.003
-0.041 0.052 -10.254 0.014 -0.038 12.667 -0.019 0.051
-0.019 0.024 0.014 -10.261 0.064 -0.019 12.676 -0.085
0.002 -0.002 -0.038 0.064 -10.352 0.051 -0.085 12.799
0.051 -0.066 12.667 -0.019 0.051 -15.567 0.026 -0.068
0.024 -0.030 -0.019 12.676 -0.085 0.026 -15.580 0.114
-0.002 0.003 0.051 -0.085 12.799 -0.068 0.114 -15.745
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.142 0.063 -0.004 0.057 0.026 -0.002
0.575 0.140 0.132 0.061 -0.006 0.026 0.012 -0.001
0.142 0.132 2.267 -0.027 0.077 0.278 -0.019 0.052
0.063 0.061 -0.027 2.293 -0.128 -0.019 0.290 -0.088
-0.004 -0.006 0.077 -0.128 2.464 0.052 -0.088 0.413
0.057 0.026 0.278 -0.019 0.052 0.038 -0.006 0.015
0.026 0.012 -0.019 0.290 -0.088 -0.006 0.042 -0.025
-0.002 -0.001 0.052 -0.088 0.413 0.015 -0.025 0.077
------------------------ 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 1.26932 903.72873 -60.55298 -54.04726 -53.81377 -600.80765
Hartree 726.52087 1346.76834 739.71604 -54.19381 -26.49254 -425.24548
E(xc) -204.10227 -203.57114 -204.41268 0.04204 -0.05635 -0.37495
Local -1301.35061 -2807.96448 -1273.94641 114.32549 76.20028 1009.69819
n-local 17.07483 16.57594 15.91476 0.63126 -0.61933 -0.28598
augment 6.84724 6.70576 8.18472 -0.49495 0.30932 0.69312
Kinetic 743.11592 727.38272 764.45892 -6.32518 4.54450 16.25017
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0916435 -2.8410633 -3.1045713 -0.0624118 0.0721220 -0.0725819
in kB -4.9533612 -4.5518872 -4.9740738 -0.0999948 0.1155523 -0.1162890
external PRESSURE = -4.8264407 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
-----------------------------------------------------------------------------------------------
-.284E+02 0.173E+03 0.563E+02 0.292E+02 -.190E+03 -.640E+02 -.936E+00 0.167E+02 0.780E+01 -.536E-04 0.177E-03 0.328E-03
-.552E+02 -.365E+02 0.140E+03 0.508E+02 0.311E+02 -.157E+03 0.448E+01 0.521E+01 0.165E+02 0.495E-03 0.399E-03 0.102E-02
0.129E+02 0.519E+02 -.126E+03 0.244E+00 -.532E+02 0.135E+03 -.131E+02 0.116E+01 -.891E+01 0.207E-03 -.235E-03 0.158E-03
0.106E+03 -.164E+03 0.187E+02 -.141E+03 0.174E+03 -.311E+02 0.346E+02 -.971E+01 0.124E+02 -.930E-03 0.777E-03 0.240E-03
0.110E+03 0.133E+03 -.127E+00 -.113E+03 -.136E+03 -.848E-01 0.304E+01 0.230E+01 0.157E+00 0.599E-04 -.170E-03 0.198E-03
-.158E+03 0.641E+02 0.166E+02 0.161E+03 -.652E+02 -.159E+02 -.360E+01 0.124E+01 -.729E+00 0.216E-03 -.883E-03 0.632E-03
0.824E+02 -.272E+02 -.144E+03 -.838E+02 0.284E+02 0.146E+03 0.137E+01 -.113E+01 -.278E+01 -.136E-03 0.784E-03 -.254E-03
-.206E+02 -.146E+03 0.400E+02 0.199E+02 0.149E+03 -.401E+02 0.667E+00 -.278E+01 0.669E-01 -.115E-03 0.118E-02 0.915E-04
0.970E+01 0.436E+02 -.240E+02 -.975E+01 -.463E+02 0.257E+02 0.511E-01 0.271E+01 -.169E+01 -.396E-04 -.969E-04 0.715E-04
0.440E+02 0.130E+02 0.280E+02 -.464E+02 -.128E+02 -.300E+02 0.245E+01 -.190E+00 0.198E+01 -.409E-04 -.259E-04 0.525E-04
-.328E+02 0.292E+02 0.316E+02 0.343E+02 -.310E+02 -.339E+02 -.153E+01 0.178E+01 0.221E+01 0.400E-04 -.854E-04 -.369E-04
-.417E+02 -.135E+00 -.310E+02 0.435E+02 0.758E+00 0.335E+02 -.182E+01 -.637E+00 -.248E+01 0.363E-04 0.178E-06 0.942E-04
0.480E+02 0.249E+01 -.193E+02 -.511E+02 -.291E+01 0.197E+02 0.314E+01 0.446E+00 -.426E+00 -.611E-04 0.558E-04 0.301E-04
-.115E+02 -.115E+02 -.463E+02 0.130E+02 0.120E+02 0.490E+02 -.155E+01 -.546E+00 -.270E+01 0.181E-05 0.805E-04 0.594E-04
0.299E+02 -.233E+02 0.229E+02 -.328E+02 0.240E+02 -.238E+02 0.296E+01 -.688E+00 0.817E+00 -.981E-05 0.660E-04 -.484E-06
-.264E+02 -.270E+02 0.260E+02 0.285E+02 0.285E+02 -.279E+02 -.206E+01 -.142E+01 0.189E+01 -.166E-05 0.787E-04 -.454E-04
-.188E+02 -.286E+02 -.248E+02 0.193E+02 0.296E+02 0.275E+02 -.534E+00 -.972E+00 -.276E+01 -.191E-04 0.584E-04 0.469E-04
-.701E+02 -.567E+02 0.119E+02 0.776E+02 0.602E+02 -.137E+02 -.734E+01 -.343E+01 0.177E+01 -.587E-03 -.138E-03 0.159E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.100E+02 -.232E+02 -.995E-13 -.284E-13 -.355E-13 0.202E+02 0.100E+02 0.232E+02 -.937E-03 0.202E-02 0.284E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65756 2.50896 4.76282 -0.199822 -0.035653 0.097218
5.55423 4.76647 3.55550 0.069813 -0.256479 0.061686
3.26233 3.78230 6.68770 0.038395 -0.121673 -0.072022
2.67410 6.43418 6.27978 -0.091192 -0.113790 0.027102
3.27251 2.50838 5.65356 0.097272 0.050038 -0.054947
5.97508 3.34814 4.27727 0.118642 0.171590 -0.082195
2.57295 5.14131 7.30657 0.006950 0.116734 0.034133
5.37012 6.39255 3.65379 -0.106830 0.127022 -0.022771
3.24838 1.24696 6.43915 0.000616 0.002081 0.010966
2.11299 2.59922 4.72309 -0.008127 -0.003546 -0.005312
6.67907 2.52575 3.26461 0.003568 -0.036735 -0.007842
6.83759 3.65431 5.45452 -0.010466 -0.013637 0.015020
1.11570 4.92692 7.50338 0.012314 0.021458 -0.008576
3.30244 5.40370 8.57804 -0.028660 0.018512 0.008367
3.97167 6.73017 3.26452 0.029869 0.055839 -0.029035
6.34839 7.06878 2.75585 -0.007116 0.002621 0.004731
5.59914 6.87256 5.05897 -0.005834 -0.022850 0.006305
3.54662 6.81451 6.09146 0.080608 0.038467 0.017169
-----------------------------------------------------------------------------------
total drift: 0.003467 -0.005100 0.017140
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4320416066 eV
energy without entropy= -90.4515872554 energy(sigma->0) = -90.43855682
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.976 0.005 4.216
2 1.233 2.976 0.005 4.215
3 1.235 2.977 0.004 4.217
4 1.245 2.945 0.010 4.201
5 0.671 0.955 0.305 1.931
6 0.671 0.958 0.309 1.938
7 0.674 0.960 0.300 1.935
8 0.687 0.980 0.208 1.875
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.244
User time (sec): 159.444
System time (sec): 0.800
Elapsed time (sec): 160.396
Maximum memory used (kb): 892572.
Average memory used (kb): N/A
Minor page faults: 175461
Major page faults: 0
Voluntary context switches: 3697