iterations/neb0_image03_iter181_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:55:56
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 0.460 0.262 0.493- 6 1.63 5 1.64
2 0.530 0.493 0.373- 6 1.63 8 1.65
3 0.308 0.349 0.700- 5 1.64 7 1.65
4 0.324 0.610 0.620- 18 0.97 7 1.66
5 0.325 0.236 0.582- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.583 0.350 0.432- 11 1.48 12 1.49 2 1.63 1 1.63
7 0.262 0.505 0.732- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.559 0.655 0.364- 17 1.49 15 1.49 16 1.49 2 1.65
9 0.339 0.104 0.649- 5 1.49
10 0.206 0.240 0.492- 5 1.50
11 0.640 0.271 0.319- 6 1.48
12 0.683 0.375 0.539- 6 1.49
13 0.113 0.515 0.729- 7 1.49
14 0.319 0.537 0.865- 7 1.48
15 0.432 0.726 0.326- 8 1.49
16 0.661 0.681 0.258- 8 1.49
17 0.608 0.708 0.494- 8 1.49
18 0.259 0.656 0.565- 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)
0.460114030 0.262274910 0.493438530
0.529975360 0.492691680 0.372718030
0.307608360 0.348933420 0.700026000
0.323781410 0.609737840 0.619745920
0.324879300 0.236409210 0.582469910
0.583352830 0.350059890 0.431594470
0.261870190 0.504606370 0.731734430
0.558556410 0.655426220 0.363598080
0.338529290 0.103755150 0.648561310
0.205758290 0.239616010 0.492186720
0.639574170 0.271246690 0.319334100
0.683183080 0.375327470 0.538980350
0.112890790 0.515208270 0.729045270
0.318914550 0.536582350 0.865059990
0.432302480 0.725655980 0.325575650
0.661357480 0.681000340 0.258207600
0.608396670 0.707964750 0.493976820
0.259041500 0.656021510 0.564804630
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)
0.46011403 0.26227491 0.49343853
0.52997536 0.49269168 0.37271803
0.30760836 0.34893342 0.70002600
0.32378141 0.60973784 0.61974592
0.32487930 0.23640921 0.58246991
0.58335283 0.35005989 0.43159447
0.26187019 0.50460637 0.73173443
0.55855641 0.65542622 0.36359808
0.33852929 0.10375515 0.64856131
0.20575829 0.23961601 0.49218672
0.63957417 0.27124669 0.31933410
0.68318308 0.37532747 0.53898035
0.11289079 0.51520827 0.72904527
0.31891455 0.53658235 0.86505999
0.43230248 0.72565598 0.32557565
0.66135748 0.68100034 0.25820760
0.60839667 0.70796475 0.49397682
0.25904150 0.65602151 0.56480463
position of ions in cartesian coordinates (Angst):
4.60114030 2.62274910 4.93438530
5.29975360 4.92691680 3.72718030
3.07608360 3.48933420 7.00026000
3.23781410 6.09737840 6.19745920
3.24879300 2.36409210 5.82469910
5.83352830 3.50059890 4.31594470
2.61870190 5.04606370 7.31734430
5.58556410 6.55426220 3.63598080
3.38529290 1.03755150 6.48561310
2.05758290 2.39616010 4.92186720
6.39574170 2.71246690 3.19334100
6.83183080 3.75327470 5.38980350
1.12890790 5.15208270 7.29045270
3.18914550 5.36582350 8.65059990
4.32302480 7.25655980 3.25575650
6.61357480 6.81000340 2.58207600
6.08396670 7.07964750 4.93976820
2.59041500 6.56021510 5.64804630
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1348
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3643870E+03 (-0.1432469E+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 = 878.58332168
-Hartree energ DENC = -2672.93839277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82375921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00082340
eigenvalues EBANDS = -273.80567298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.38700972 eV
energy without entropy = 364.38783312 energy(sigma->0) = 364.38728419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3642154E+03 (-0.3541333E+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 = 878.58332168
-Hartree energ DENC = -2672.93839277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82375921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00384175
eigenvalues EBANDS = -638.02569292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.17165494 eV
energy without entropy = 0.16781318 energy(sigma->0) = 0.17037435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9629639E+02 (-0.9598502E+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 = 878.58332168
-Hartree energ DENC = -2672.93839277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82375921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02403295
eigenvalues EBANDS = -734.34226925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.12473020 eV
energy without entropy = -96.14876315 energy(sigma->0) = -96.13274118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4141774E+01 (-0.4130486E+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 = 878.58332168
-Hartree energ DENC = -2672.93839277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82375921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02830658
eigenvalues EBANDS = -738.48831670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26650401 eV
energy without entropy = -100.29481060 energy(sigma->0) = -100.27593954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8149787E-01 (-0.8146239E-01)
number of electron 50.0000138 magnetization
augmentation part 2.6722157 magnetization
Broyden mixing:
rms(total) = 0.22235E+01 rms(broyden)= 0.22226E+01
rms(prec ) = 0.27353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2672.93839277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82375921
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02792472
eigenvalues EBANDS = -738.56943271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34800188 eV
energy without entropy = -100.37592660 energy(sigma->0) = -100.35731012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8625565E+01 (-0.3099099E+01)
number of electron 50.0000114 magnetization
augmentation part 2.1102871 magnetization
Broyden mixing:
rms(total) = 0.11701E+01 rms(broyden)= 0.11697E+01
rms(prec ) = 0.13054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2776.39374029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57604766
PAW double counting = 3106.49197453 -3044.90538684
entropy T*S EENTRO = 0.02780192
eigenvalues EBANDS = -631.73760670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72243686 eV
energy without entropy = -91.75023878 energy(sigma->0) = -91.73170416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8436447E+00 (-0.1802047E+00)
number of electron 50.0000112 magnetization
augmentation part 2.0237387 magnetization
Broyden mixing:
rms(total) = 0.48367E+00 rms(broyden)= 0.48360E+00
rms(prec ) = 0.59269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
1.1332 1.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2803.12793663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68218977
PAW double counting = 4734.60564485 -4673.13016331
entropy T*S EENTRO = 0.02754929
eigenvalues EBANDS = -606.15454895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87879211 eV
energy without entropy = -90.90634140 energy(sigma->0) = -90.88797521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3967800E+00 (-0.5585916E-01)
number of electron 50.0000113 magnetization
augmentation part 2.0459972 magnetization
Broyden mixing:
rms(total) = 0.16921E+00 rms(broyden)= 0.16919E+00
rms(prec ) = 0.23449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
2.1829 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2818.65927127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93540711
PAW double counting = 5450.55988584 -5389.08948169
entropy T*S EENTRO = 0.02504447
eigenvalues EBANDS = -591.47206939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48201207 eV
energy without entropy = -90.50705654 energy(sigma->0) = -90.49036023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9722624E-01 (-0.1298135E-01)
number of electron 50.0000113 magnetization
augmentation part 2.0494757 magnetization
Broyden mixing:
rms(total) = 0.44302E-01 rms(broyden)= 0.44280E-01
rms(prec ) = 0.91609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.3757 1.1093 1.1093 1.4112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2834.88086921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96141694
PAW double counting = 5748.64392722 -5687.22835096
entropy T*S EENTRO = 0.02262792
eigenvalues EBANDS = -576.12201061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38478583 eV
energy without entropy = -90.40741374 energy(sigma->0) = -90.39232847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8152727E-02 (-0.5186154E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0395135 magnetization
Broyden mixing:
rms(total) = 0.35116E-01 rms(broyden)= 0.35100E-01
rms(prec ) = 0.62037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4841
2.0969 2.0969 0.9422 1.1421 1.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2843.19679480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31572993
PAW double counting = 5786.07286527 -5724.67127100
entropy T*S EENTRO = 0.02067529
eigenvalues EBANDS = -568.13631065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37663310 eV
energy without entropy = -90.39730839 energy(sigma->0) = -90.38352486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3944112E-02 (-0.1208078E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0448109 magnetization
Broyden mixing:
rms(total) = 0.13118E-01 rms(broyden)= 0.13108E-01
rms(prec ) = 0.36563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
2.6194 2.1463 1.0480 1.0480 1.1204 1.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2844.29671473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25340709
PAW double counting = 5728.94007245 -5667.50123404
entropy T*S EENTRO = 0.02081329
eigenvalues EBANDS = -567.01539414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38057721 eV
energy without entropy = -90.40139050 energy(sigma->0) = -90.38751497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2167898E-02 (-0.5630869E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0444151 magnetization
Broyden mixing:
rms(total) = 0.13129E-01 rms(broyden)= 0.13126E-01
rms(prec ) = 0.25613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
2.6930 2.6930 0.9331 1.1675 1.1675 1.0640 1.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2847.77645053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37232916
PAW double counting = 5737.29208065 -5675.84866997
entropy T*S EENTRO = 0.01986842
eigenvalues EBANDS = -563.66037571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38274511 eV
energy without entropy = -90.40261353 energy(sigma->0) = -90.38936791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3753073E-02 (-0.3569237E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0427747 magnetization
Broyden mixing:
rms(total) = 0.83860E-02 rms(broyden)= 0.83798E-02
rms(prec ) = 0.15817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
3.1095 2.4611 1.7824 0.9369 1.1231 1.1231 1.0295 1.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2849.19298982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37790758
PAW double counting = 5723.44143086 -5661.99099787
entropy T*S EENTRO = 0.01855871
eigenvalues EBANDS = -562.25888052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38649818 eV
energy without entropy = -90.40505689 energy(sigma->0) = -90.39268442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3497417E-02 (-0.1318561E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0424320 magnetization
Broyden mixing:
rms(total) = 0.68404E-02 rms(broyden)= 0.68386E-02
rms(prec ) = 0.10800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6827
4.1783 2.4502 2.3063 1.1688 1.1688 0.9979 0.9175 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2850.26244593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40303928
PAW double counting = 5730.12226300 -5668.66769778
entropy T*S EENTRO = 0.01795284
eigenvalues EBANDS = -561.22157989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38999560 eV
energy without entropy = -90.40794844 energy(sigma->0) = -90.39597988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1830704E-02 (-0.3091607E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0425374 magnetization
Broyden mixing:
rms(total) = 0.35323E-02 rms(broyden)= 0.35317E-02
rms(prec ) = 0.63503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8379
5.4474 2.7532 2.3259 1.3280 1.2021 1.2021 0.9320 1.0739 1.0573 1.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2850.70210695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40721143
PAW double counting = 5727.19087809 -5665.73687791
entropy T*S EENTRO = 0.01782304
eigenvalues EBANDS = -560.78722688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39182630 eV
energy without entropy = -90.40964934 energy(sigma->0) = -90.39776731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2278081E-02 (-0.6180788E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0430885 magnetization
Broyden mixing:
rms(total) = 0.29098E-02 rms(broyden)= 0.29069E-02
rms(prec ) = 0.42833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8020
5.8598 2.7778 2.3788 1.0708 1.0708 1.4312 1.1875 1.1875 1.0641 0.9313
0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2850.72583506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39551414
PAW double counting = 5726.76010721 -5665.30618039
entropy T*S EENTRO = 0.01789253
eigenvalues EBANDS = -560.75407569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39410438 eV
energy without entropy = -90.41199691 energy(sigma->0) = -90.40006856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.5013213E-03 (-0.5705292E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0430670 magnetization
Broyden mixing:
rms(total) = 0.19424E-02 rms(broyden)= 0.19422E-02
rms(prec ) = 0.29130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
6.1758 2.8644 2.4895 1.1169 1.1169 1.3514 1.3514 1.3091 1.3091 0.9692
0.9305 0.9305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2850.75074749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39546123
PAW double counting = 5727.24779992 -5665.79397376
entropy T*S EENTRO = 0.01774072
eigenvalues EBANDS = -560.72935919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39460570 eV
energy without entropy = -90.41234643 energy(sigma->0) = -90.40051928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.6880931E-03 (-0.2874223E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0427237 magnetization
Broyden mixing:
rms(total) = 0.19905E-02 rms(broyden)= 0.19881E-02
rms(prec ) = 0.26239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8797
6.7916 3.4646 2.5270 2.1996 1.1373 1.1373 1.1378 1.1378 1.0352 1.0352
0.9372 0.9476 0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2850.75669645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39399342
PAW double counting = 5728.38635183 -5666.93272715
entropy T*S EENTRO = 0.01750529
eigenvalues EBANDS = -560.72219361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39529380 eV
energy without entropy = -90.41279909 energy(sigma->0) = -90.40112889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1045972E-03 (-0.3755087E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0428260 magnetization
Broyden mixing:
rms(total) = 0.99513E-03 rms(broyden)= 0.99496E-03
rms(prec ) = 0.13309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9018
7.2709 3.8630 2.5940 2.2734 1.1115 1.1115 1.3576 1.0096 1.0096 1.1396
1.1396 0.9516 0.9160 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2850.72791601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39186880
PAW double counting = 5727.87364252 -5666.41998349
entropy T*S EENTRO = 0.01758508
eigenvalues EBANDS = -560.74906817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39539839 eV
energy without entropy = -90.41298347 energy(sigma->0) = -90.40126009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.8974277E-04 (-0.3109521E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0428988 magnetization
Broyden mixing:
rms(total) = 0.29071E-03 rms(broyden)= 0.28900E-03
rms(prec ) = 0.46868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9305
7.4785 4.3221 2.5886 2.4446 1.8107 1.1218 1.1218 0.9813 0.9813 1.1616
1.1616 1.0503 0.9237 0.9049 0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2850.71872523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39148761
PAW double counting = 5727.96474519 -5666.51100804
entropy T*S EENTRO = 0.01761004
eigenvalues EBANDS = -560.75807057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39548814 eV
energy without entropy = -90.41309818 energy(sigma->0) = -90.40135815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.6526944E-04 (-0.7682831E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0428918 magnetization
Broyden mixing:
rms(total) = 0.37026E-03 rms(broyden)= 0.37016E-03
rms(prec ) = 0.48805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9671
7.8299 4.6850 2.8859 2.5173 2.0841 1.0717 1.0717 1.0221 1.0221 1.3411
1.1660 1.1660 0.9444 0.9444 0.8613 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2850.71426738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39155077
PAW double counting = 5727.69961098 -5666.24594330
entropy T*S EENTRO = 0.01760470
eigenvalues EBANDS = -560.76258206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39555341 eV
energy without entropy = -90.41315810 energy(sigma->0) = -90.40142164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.2238103E-04 (-0.3983733E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0429083 magnetization
Broyden mixing:
rms(total) = 0.39290E-03 rms(broyden)= 0.39286E-03
rms(prec ) = 0.50647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9504
7.8947 4.8566 2.8627 2.3888 2.2794 1.1398 1.1398 1.4942 1.0282 1.0282
1.1782 1.1782 1.0701 0.9443 0.8910 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2850.70820306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39141674
PAW double counting = 5727.59167933 -5666.13799720
entropy T*S EENTRO = 0.01758667
eigenvalues EBANDS = -560.76853114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39557579 eV
energy without entropy = -90.41316246 energy(sigma->0) = -90.40143801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6761540E-05 (-0.3658857E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0429083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.58332168
-Hartree energ DENC = -2850.70706338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39143640
PAW double counting = 5727.67400516 -5666.22030012
entropy T*S EENTRO = 0.01754714
eigenvalues EBANDS = -560.76968062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39558255 eV
energy without entropy = -90.41312969 energy(sigma->0) = -90.40143160
--------------------------------------------------------------------------------------------------------
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 -79.6136 2 -79.5573 3 -79.6160 4 -79.7532 5 -93.0439
6 -92.9916 7 -93.0490 8 -92.6647 9 -39.5565 10 -39.5447
11 -39.5499 12 -39.5826 13 -39.6830 14 -39.6188 15 -39.6716
16 -39.5542 17 -39.5654 18 -44.1426
E-fermi : -5.7142 XC(G=0): -2.6624 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2889 2.00000
2 -23.9677 2.00000
3 -23.6198 2.00000
4 -23.2763 2.00000
5 -14.0399 2.00000
6 -13.3100 2.00000
7 -12.5078 2.00000
8 -11.5301 2.00000
9 -10.4471 2.00000
10 -9.9286 2.00000
11 -9.3876 2.00000
12 -9.1785 2.00000
13 -8.9960 2.00000
14 -8.7471 2.00000
15 -8.2033 2.00000
16 -8.0515 2.00000
17 -7.8002 2.00000
18 -7.5552 2.00000
19 -7.2554 2.00000
20 -6.9326 2.00000
21 -6.6756 2.00000
22 -6.3851 2.00002
23 -6.3195 2.00016
24 -6.0957 2.02129
25 -5.8723 1.97528
26 -0.0982 0.00000
27 0.2131 0.00000
28 0.5725 0.00000
29 0.6724 0.00000
30 0.7151 0.00000
31 1.1449 0.00000
32 1.4454 0.00000
33 1.5287 0.00000
34 1.6506 0.00000
35 1.6818 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2894 2.00000
2 -23.9682 2.00000
3 -23.6203 2.00000
4 -23.2768 2.00000
5 -14.0402 2.00000
6 -13.3104 2.00000
7 -12.5082 2.00000
8 -11.5307 2.00000
9 -10.4459 2.00000
10 -9.9299 2.00000
11 -9.3895 2.00000
12 -9.1784 2.00000
13 -8.9951 2.00000
14 -8.7480 2.00000
15 -8.2039 2.00000
16 -8.0518 2.00000
17 -7.8009 2.00000
18 -7.5553 2.00000
19 -7.2572 2.00000
20 -6.9338 2.00000
21 -6.6763 2.00000
22 -6.3870 2.00002
23 -6.3209 2.00015
24 -6.0917 2.02259
25 -5.8776 1.98854
26 0.0358 0.00000
27 0.2817 0.00000
28 0.5143 0.00000
29 0.6163 0.00000
30 0.7435 0.00000
31 0.9674 0.00000
32 1.2830 0.00000
33 1.4389 0.00000
34 1.6710 0.00000
35 1.7545 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2895 2.00000
2 -23.9683 2.00000
3 -23.6203 2.00000
4 -23.2768 2.00000
5 -14.0398 2.00000
6 -13.3103 2.00000
7 -12.5092 2.00000
8 -11.5307 2.00000
9 -10.4443 2.00000
10 -9.9298 2.00000
11 -9.3905 2.00000
12 -9.1809 2.00000
13 -8.9945 2.00000
14 -8.7447 2.00000
15 -8.2040 2.00000
16 -8.0550 2.00000
17 -7.8027 2.00000
18 -7.5572 2.00000
19 -7.2548 2.00000
20 -6.9358 2.00000
21 -6.6738 2.00000
22 -6.3865 2.00002
23 -6.3156 2.00018
24 -6.0990 2.02026
25 -5.8699 1.96887
26 -0.0629 0.00000
27 0.2677 0.00000
28 0.5061 0.00000
29 0.6722 0.00000
30 0.9140 0.00000
31 1.0495 0.00000
32 1.1187 0.00000
33 1.5753 0.00000
34 1.6156 0.00000
35 1.6940 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2895 2.00000
2 -23.9683 2.00000
3 -23.6202 2.00000
4 -23.2767 2.00000
5 -14.0402 2.00000
6 -13.3101 2.00000
7 -12.5084 2.00000
8 -11.5307 2.00000
9 -10.4470 2.00000
10 -9.9291 2.00000
11 -9.3885 2.00000
12 -9.1798 2.00000
13 -8.9945 2.00000
14 -8.7492 2.00000
15 -8.2012 2.00000
16 -8.0538 2.00000
17 -7.8005 2.00000
18 -7.5562 2.00000
19 -7.2579 2.00000
20 -6.9330 2.00000
21 -6.6743 2.00000
22 -6.3859 2.00002
23 -6.3208 2.00015
24 -6.0968 2.02097
25 -5.8731 1.97723
26 -0.0563 0.00000
27 0.2319 0.00000
28 0.5334 0.00000
29 0.6988 0.00000
30 0.7569 0.00000
31 1.0892 0.00000
32 1.2858 0.00000
33 1.5146 0.00000
34 1.5172 0.00000
35 1.7489 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2894 2.00000
2 -23.9682 2.00000
3 -23.6202 2.00000
4 -23.2768 2.00000
5 -14.0398 2.00000
6 -13.3102 2.00000
7 -12.5092 2.00000
8 -11.5310 2.00000
9 -10.4428 2.00000
10 -9.9306 2.00000
11 -9.3920 2.00000
12 -9.1802 2.00000
13 -8.9932 2.00000
14 -8.7451 2.00000
15 -8.2042 2.00000
16 -8.0549 2.00000
17 -7.8029 2.00000
18 -7.5566 2.00000
19 -7.2557 2.00000
20 -6.9361 2.00000
21 -6.6737 2.00000
22 -6.3872 2.00002
23 -6.3166 2.00017
24 -6.0941 2.02180
25 -5.8744 1.98066
26 0.0535 0.00000
27 0.3133 0.00000
28 0.5514 0.00000
29 0.6261 0.00000
30 0.8220 0.00000
31 1.0224 0.00000
32 1.1742 0.00000
33 1.3646 0.00000
34 1.4640 0.00000
35 1.6738 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2894 2.00000
2 -23.9681 2.00000
3 -23.6203 2.00000
4 -23.2768 2.00000
5 -14.0399 2.00000
6 -13.3100 2.00000
7 -12.5094 2.00000
8 -11.5308 2.00000
9 -10.4439 2.00000
10 -9.9299 2.00000
11 -9.3910 2.00000
12 -9.1817 2.00000
13 -8.9922 2.00000
14 -8.7463 2.00000
15 -8.2014 2.00000
16 -8.0568 2.00000
17 -7.8023 2.00000
18 -7.5575 2.00000
19 -7.2565 2.00000
20 -6.9353 2.00000
21 -6.6719 2.00000
22 -6.3866 2.00002
23 -6.3165 2.00018
24 -6.0993 2.02019
25 -5.8698 1.96852
26 -0.0544 0.00000
27 0.2774 0.00000
28 0.5742 0.00000
29 0.7024 0.00000
30 0.8406 0.00000
31 1.0617 0.00000
32 1.2645 0.00000
33 1.3731 0.00000
34 1.5480 0.00000
35 1.6525 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2894 2.00000
2 -23.9683 2.00000
3 -23.6202 2.00000
4 -23.2768 2.00000
5 -14.0403 2.00000
6 -13.3101 2.00000
7 -12.5085 2.00000
8 -11.5307 2.00000
9 -10.4455 2.00000
10 -9.9299 2.00000
11 -9.3898 2.00000
12 -9.1791 2.00000
13 -8.9932 2.00000
14 -8.7495 2.00000
15 -8.2014 2.00000
16 -8.0537 2.00000
17 -7.8006 2.00000
18 -7.5555 2.00000
19 -7.2589 2.00000
20 -6.9333 2.00000
21 -6.6746 2.00000
22 -6.3871 2.00002
23 -6.3217 2.00015
24 -6.0917 2.02259
25 -5.8776 1.98869
26 0.0379 0.00000
27 0.2916 0.00000
28 0.5654 0.00000
29 0.6600 0.00000
30 0.8127 0.00000
31 1.0253 0.00000
32 1.2426 0.00000
33 1.3751 0.00000
34 1.4766 0.00000
35 1.6747 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2889 2.00000
2 -23.9679 2.00000
3 -23.6198 2.00000
4 -23.2763 2.00000
5 -14.0398 2.00000
6 -13.3097 2.00000
7 -12.5092 2.00000
8 -11.5305 2.00000
9 -10.4421 2.00000
10 -9.9304 2.00000
11 -9.3921 2.00000
12 -9.1806 2.00000
13 -8.9908 2.00000
14 -8.7462 2.00000
15 -8.2011 2.00000
16 -8.0562 2.00000
17 -7.8022 2.00000
18 -7.5561 2.00000
19 -7.2570 2.00000
20 -6.9350 2.00000
21 -6.6714 2.00000
22 -6.3870 2.00002
23 -6.3169 2.00017
24 -6.0938 2.02191
25 -5.8738 1.97911
26 0.0473 0.00000
27 0.3161 0.00000
28 0.5812 0.00000
29 0.6539 0.00000
30 0.9172 0.00000
31 1.0862 0.00000
32 1.2108 0.00000
33 1.3661 0.00000
34 1.4068 0.00000
35 1.6906 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
13.671 -16.750 -0.031 -0.013 0.006 0.039 0.016 -0.007
-16.750 20.552 0.039 0.017 -0.007 -0.049 -0.021 0.009
-0.031 0.039 -10.233 0.026 -0.049 12.638 -0.035 0.066
-0.013 0.017 0.026 -10.242 0.067 -0.035 12.649 -0.090
0.006 -0.007 -0.049 0.067 -10.318 0.066 -0.090 12.751
0.039 -0.049 12.638 -0.035 0.066 -15.526 0.048 -0.088
0.016 -0.021 -0.035 12.649 -0.090 0.048 -15.541 0.121
-0.007 0.009 0.066 -0.090 12.751 -0.088 0.121 -15.678
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.107 0.044 -0.017 0.043 0.018 -0.007
0.582 0.140 0.099 0.042 -0.018 0.019 0.008 -0.003
0.107 0.099 2.282 -0.054 0.099 0.285 -0.036 0.067
0.044 0.042 -0.054 2.309 -0.136 -0.036 0.298 -0.092
-0.017 -0.018 0.099 -0.136 2.453 0.067 -0.092 0.400
0.043 0.019 0.285 -0.036 0.067 0.040 -0.010 0.019
0.018 0.008 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.007 -0.003 0.067 -0.092 0.400 0.019 -0.026 0.074
------------------------ 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 -84.90726 923.54399 39.94450 28.17960 -156.17053 -614.36475
Hartree 673.63621 1369.93114 807.15118 16.60864 -76.76224 -457.94777
E(xc) -204.20912 -203.57373 -204.33861 -0.00469 -0.26107 -0.24678
Local -1170.61018 -2850.40669 -1433.95462 -48.31019 219.56193 1067.33876
n-local 15.46736 16.69073 17.09345 -0.42559 -0.30910 0.66639
augment 7.51882 6.66626 7.59332 0.35299 0.72800 -0.11037
Kinetic 752.51510 726.45825 756.28450 3.56295 13.24068 4.58016
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0560091 -3.1570006 -2.6932051 -0.0363054 0.0276628 -0.0843552
in kB -4.8962685 -5.0580748 -4.3149922 -0.0581676 0.0443207 -0.1351520
external PRESSURE = -4.7564451 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
-----------------------------------------------------------------------------------------------
-.411E+02 0.159E+03 0.517E+02 0.434E+02 -.172E+03 -.570E+02 -.238E+01 0.125E+02 0.534E+01 -.218E-03 -.943E-05 0.317E-03
-.149E+02 -.425E+02 0.130E+03 -.126E+01 0.394E+02 -.140E+03 0.161E+02 0.343E+01 0.996E+01 0.277E-03 0.632E-03 0.381E-03
0.497E+02 0.823E+02 -.162E+03 -.440E+02 -.898E+02 0.180E+03 -.575E+01 0.789E+01 -.174E+02 -.740E-03 0.707E-03 0.411E-03
-.125E+02 -.159E+03 -.721E+01 0.512E+02 0.160E+03 0.885E+01 -.386E+02 -.153E+01 -.157E+01 -.834E-03 0.535E-03 0.872E-03
0.979E+02 0.146E+03 0.741E+01 -.100E+03 -.148E+03 -.762E+01 0.257E+01 0.229E+01 0.434E-01 -.274E-03 -.369E-03 -.141E-03
-.158E+03 0.646E+02 0.332E+02 0.162E+03 -.652E+02 -.335E+02 -.374E+01 0.492E+00 0.316E+00 0.323E-04 -.309E-03 0.355E-03
0.968E+02 -.541E+02 -.135E+03 -.991E+02 0.561E+02 0.137E+03 0.227E+01 -.225E+01 -.201E+01 -.642E-03 0.102E-02 0.553E-03
-.485E+02 -.141E+03 0.487E+02 0.498E+02 0.145E+03 -.488E+02 -.131E+01 -.357E+01 0.412E-01 -.154E-03 0.624E-03 0.717E-04
0.442E+01 0.457E+02 -.203E+02 -.412E+01 -.485E+02 0.217E+02 -.299E+00 0.283E+01 -.142E+01 -.102E-03 -.996E-04 0.643E-04
0.441E+02 0.156E+02 0.272E+02 -.465E+02 -.155E+02 -.291E+02 0.248E+01 -.527E-01 0.188E+01 -.646E-04 0.221E-04 0.559E-04
-.294E+02 0.284E+02 0.363E+02 0.306E+02 -.301E+02 -.388E+02 -.120E+01 0.170E+01 0.244E+01 -.251E-05 0.192E-04 0.148E-04
-.451E+02 0.109E+01 -.270E+02 0.473E+02 -.560E+00 0.293E+02 -.210E+01 -.526E+00 -.229E+01 0.430E-04 0.454E-04 0.852E-04
0.495E+02 -.824E+01 -.126E+02 -.526E+02 0.843E+01 0.126E+02 0.310E+01 -.207E+00 0.342E-01 0.559E-04 0.914E-04 0.678E-04
-.642E+01 -.148E+02 -.472E+02 0.766E+01 0.155E+02 0.501E+02 -.124E+01 -.683E+00 -.289E+01 -.117E-03 0.880E-04 -.154E-04
0.238E+02 -.301E+02 0.209E+02 -.263E+02 0.315E+02 -.217E+02 0.259E+01 -.147E+01 0.800E+00 -.697E-04 0.187E-04 0.172E-04
-.296E+02 -.184E+02 0.300E+02 0.317E+02 0.190E+02 -.322E+02 -.212E+01 -.531E+00 0.218E+01 -.347E-04 0.916E-05 -.328E-04
-.242E+02 -.284E+02 -.238E+02 0.252E+02 0.295E+02 0.265E+02 -.101E+01 -.110E+01 -.274E+01 -.746E-04 0.772E-05 0.463E-04
0.685E+02 -.614E+02 0.525E+02 -.740E+02 0.656E+02 -.575E+02 0.544E+01 -.416E+01 0.488E+01 -.925E-04 0.155E-04 0.140E-03
-----------------------------------------------------------------------------------------------
0.252E+02 -.151E+02 0.244E+01 0.142E-13 0.426E-13 0.782E-13 -.252E+02 0.151E+02 -.244E+01 -.301E-02 0.305E-02 0.326E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60114 2.62275 4.93439 -0.142139 -0.054882 0.037881
5.29975 4.92692 3.72718 -0.046417 0.291180 -0.106275
3.07608 3.48933 7.00026 -0.074912 0.416257 0.134451
3.23781 6.09738 6.19746 0.093673 -0.012915 0.075498
3.24879 2.36409 5.82470 0.017735 -0.169013 -0.166703
5.83353 3.50060 4.31594 -0.017995 -0.127980 0.032316
2.61870 5.04606 7.31734 0.005100 -0.295605 0.107950
5.58556 6.55426 3.63598 -0.005698 -0.061115 0.019677
3.38529 1.03755 6.48561 0.005221 0.047012 -0.011691
2.05758 2.39616 4.92187 0.075518 0.017690 0.004283
6.39574 2.71247 3.19334 0.075767 -0.048699 -0.037026
6.83183 3.75327 5.38980 0.070811 0.003502 0.040795
1.12891 5.15208 7.29045 0.005788 -0.025985 0.018253
3.18915 5.36582 8.65060 -0.001933 0.020666 -0.034524
4.32302 7.25656 3.25576 0.009114 -0.076660 0.029547
6.61357 6.81000 2.58208 -0.015868 0.006352 -0.004115
6.08397 7.07965 4.93977 0.006352 -0.002962 -0.000163
2.59042 6.56022 5.64805 -0.060117 0.073158 -0.140153
-----------------------------------------------------------------------------------
total drift: 0.001382 0.007678 0.004001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3955825488 eV
energy without entropy= -90.4131296904 energy(sigma->0) = -90.40143160
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.984 0.004 4.221
2 1.234 2.974 0.005 4.213
3 1.237 2.971 0.005 4.213
4 1.245 2.947 0.011 4.203
5 0.670 0.957 0.311 1.938
6 0.670 0.964 0.316 1.951
7 0.674 0.958 0.295 1.927
8 0.686 0.974 0.200 1.860
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 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.507
User time (sec): 160.615
System time (sec): 0.892
Elapsed time (sec): 161.691
Maximum memory used (kb): 894772.
Average memory used (kb): N/A
Minor page faults: 168517
Major page faults: 0
Voluntary context switches: 4559