./iterations/neb0_image01_iter78_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 00:06:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.241 0.473- 5 1.64 6 1.64
2 0.552 0.475 0.367- 6 1.64 8 1.64
3 0.331 0.380 0.659- 5 1.64 7 1.64
4 0.269 0.645 0.619- 18 0.96 7 1.66
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.264 0.515 0.723- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.531 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.257 0.325- 6 1.49
12 0.682 0.356 0.551- 6 1.49
13 0.120 0.489 0.747- 7 1.48
14 0.340 0.547 0.847- 7 1.49
15 0.388 0.670 0.345- 8 1.49
16 0.620 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.349 0.699 0.620- 4 0.96
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)
0.467855300 0.241231170 0.472992380
0.551516100 0.475385950 0.367387430
0.331492400 0.379726480 0.659012320
0.269294750 0.644883620 0.619421140
0.328353770 0.249064330 0.559616090
0.598401430 0.331604280 0.430269680
0.263685500 0.515218640 0.722680390
0.530521510 0.638200130 0.373863510
0.319604160 0.125994080 0.642538430
0.213307290 0.259842590 0.465753660
0.671326010 0.256719650 0.324679950
0.682343710 0.356311960 0.551006320
0.119710080 0.489293110 0.746737040
0.339969250 0.546693760 0.846628540
0.388016320 0.670082880 0.344726880
0.619839000 0.702983050 0.273848490
0.565966880 0.690557290 0.509994280
0.348882690 0.698724980 0.619901470
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)
0.46785530 0.24123117 0.47299238
0.55151610 0.47538595 0.36738743
0.33149240 0.37972648 0.65901232
0.26929475 0.64488362 0.61942114
0.32835377 0.24906433 0.55961609
0.59840143 0.33160428 0.43026968
0.26368550 0.51521864 0.72268039
0.53052151 0.63820013 0.37386351
0.31960416 0.12599408 0.64253843
0.21330729 0.25984259 0.46575366
0.67132601 0.25671965 0.32467995
0.68234371 0.35631196 0.55100632
0.11971008 0.48929311 0.74673704
0.33996925 0.54669376 0.84662854
0.38801632 0.67008288 0.34472688
0.61983900 0.70298305 0.27384849
0.56596688 0.69055729 0.50999428
0.34888269 0.69872498 0.61990147
position of ions in cartesian coordinates (Angst):
4.67855300 2.41231170 4.72992380
5.51516100 4.75385950 3.67387430
3.31492400 3.79726480 6.59012320
2.69294750 6.44883620 6.19421140
3.28353770 2.49064330 5.59616090
5.98401430 3.31604280 4.30269680
2.63685500 5.15218640 7.22680390
5.30521510 6.38200130 3.73863510
3.19604160 1.25994080 6.42538430
2.13307290 2.59842590 4.65753660
6.71326010 2.56719650 3.24679950
6.82343710 3.56311960 5.51006320
1.19710080 4.89293110 7.46737040
3.39969250 5.46693760 8.46628540
3.88016320 6.70082880 3.44726880
6.19839000 7.02983050 2.73848490
5.65966880 6.90557290 5.09994280
3.48882690 6.98724980 6.19901470
--------------------------------------------------------------------------------------------------------
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 1346
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) : 0.3668272E+03 (-0.1430019E+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 = 874.96949280
-Hartree energ DENC = -2669.03544373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89397233
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00594068
eigenvalues EBANDS = -271.71968639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.82721232 eV
energy without entropy = 366.83315300 energy(sigma->0) = 366.82919254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3633725E+03 (-0.3499649E+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 = 874.96949280
-Hartree energ DENC = -2669.03544373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89397233
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00243802
eigenvalues EBANDS = -635.10053346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45474395 eV
energy without entropy = 3.45230593 energy(sigma->0) = 3.45393128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9920669E+02 (-0.9886625E+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 = 874.96949280
-Hartree energ DENC = -2669.03544373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89397233
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02013473
eigenvalues EBANDS = -734.32492462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75195050 eV
energy without entropy = -95.77208523 energy(sigma->0) = -95.75866207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4460964E+01 (-0.4451700E+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 = 874.96949280
-Hartree energ DENC = -2669.03544373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89397233
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02579857
eigenvalues EBANDS = -738.79155277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21291482 eV
energy without entropy = -100.23871338 energy(sigma->0) = -100.22151434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8771122E-01 (-0.8766095E-01)
number of electron 50.0000144 magnetization
augmentation part 2.6736898 magnetization
Broyden mixing:
rms(total) = 0.22226E+01 rms(broyden)= 0.22216E+01
rms(prec ) = 0.27330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2669.03544373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89397233
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02536287
eigenvalues EBANDS = -738.87882830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30062604 eV
energy without entropy = -100.32598891 energy(sigma->0) = -100.30908033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8625392E+01 (-0.3120443E+01)
number of electron 50.0000125 magnetization
augmentation part 2.1098899 magnetization
Broyden mixing:
rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01
rms(prec ) = 0.13015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2772.05153530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66010900
PAW double counting = 3104.41829592 -3042.83338193
entropy T*S EENTRO = 0.01798872
eigenvalues EBANDS = -632.49135395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67523355 eV
energy without entropy = -91.69322228 energy(sigma->0) = -91.68122980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8121924E+00 (-0.1819385E+00)
number of electron 50.0000123 magnetization
augmentation part 2.0235707 magnetization
Broyden mixing:
rms(total) = 0.48406E+00 rms(broyden)= 0.48400E+00
rms(prec ) = 0.59027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
1.1371 1.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2798.17487408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74475166
PAW double counting = 4726.84601293 -4665.37100091
entropy T*S EENTRO = 0.01682355
eigenvalues EBANDS = -607.52939831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86304116 eV
energy without entropy = -90.87986471 energy(sigma->0) = -90.86864901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3809348E+00 (-0.5536329E-01)
number of electron 50.0000123 magnetization
augmentation part 2.0462398 magnetization
Broyden mixing:
rms(total) = 0.16820E+00 rms(broyden)= 0.16818E+00
rms(prec ) = 0.22863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2068 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2813.22698256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98753041
PAW double counting = 5442.36726476 -5380.89543132
entropy T*S EENTRO = 0.01632126
eigenvalues EBANDS = -593.33545289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48210635 eV
energy without entropy = -90.49842761 energy(sigma->0) = -90.48754677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8533778E-01 (-0.1372422E-01)
number of electron 50.0000123 magnetization
augmentation part 2.0497854 magnetization
Broyden mixing:
rms(total) = 0.42878E-01 rms(broyden)= 0.42855E-01
rms(prec ) = 0.85064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
2.3714 1.1092 1.1092 1.4891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2829.27453222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02077152
PAW double counting = 5751.56855670 -5690.15195628
entropy T*S EENTRO = 0.01607486
eigenvalues EBANDS = -578.18032713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39676857 eV
energy without entropy = -90.41284343 energy(sigma->0) = -90.40212685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5526219E-02 (-0.4680140E-02)
number of electron 50.0000123 magnetization
augmentation part 2.0386726 magnetization
Broyden mixing:
rms(total) = 0.31900E-01 rms(broyden)= 0.31887E-01
rms(prec ) = 0.54005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
2.2796 2.2796 0.9053 1.1152 1.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2838.05416544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38869431
PAW double counting = 5785.98833168 -5724.58648520
entropy T*S EENTRO = 0.01581591
eigenvalues EBANDS = -569.74807759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39124235 eV
energy without entropy = -90.40705825 energy(sigma->0) = -90.39651432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3748637E-02 (-0.6817022E-03)
number of electron 50.0000123 magnetization
augmentation part 2.0407168 magnetization
Broyden mixing:
rms(total) = 0.14546E-01 rms(broyden)= 0.14545E-01
rms(prec ) = 0.32856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
2.6862 1.9476 1.0452 1.1435 1.2327 1.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2839.08520889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34329576
PAW double counting = 5735.34668485 -5673.91299329
entropy T*S EENTRO = 0.01569314
eigenvalues EBANDS = -568.70710655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39499098 eV
energy without entropy = -90.41068412 energy(sigma->0) = -90.40022203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3573988E-02 (-0.7227760E-03)
number of electron 50.0000123 magnetization
augmentation part 2.0453980 magnetization
Broyden mixing:
rms(total) = 0.12901E-01 rms(broyden)= 0.12891E-01
rms(prec ) = 0.23080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.6503 2.6011 0.9562 1.1329 1.1329 1.0961 1.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2841.45203880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41006545
PAW double counting = 5731.48328714 -5670.03543574
entropy T*S EENTRO = 0.01558409
eigenvalues EBANDS = -566.42467111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39856497 eV
energy without entropy = -90.41414906 energy(sigma->0) = -90.40375967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2770939E-02 (-0.1418404E-03)
number of electron 50.0000123 magnetization
augmentation part 2.0444038 magnetization
Broyden mixing:
rms(total) = 0.77665E-02 rms(broyden)= 0.77655E-02
rms(prec ) = 0.14709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6552
3.3749 2.5475 2.0323 0.9271 1.0859 1.0859 1.0938 1.0938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2842.33743275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39530985
PAW double counting = 5712.06812502 -5650.61738346
entropy T*S EENTRO = 0.01558013
eigenvalues EBANDS = -565.53017870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40133591 eV
energy without entropy = -90.41691605 energy(sigma->0) = -90.40652929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2875458E-02 (-0.1416850E-03)
number of electron 50.0000123 magnetization
augmentation part 2.0428801 magnetization
Broyden mixing:
rms(total) = 0.59229E-02 rms(broyden)= 0.59196E-02
rms(prec ) = 0.93551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7227
4.4268 2.5063 2.3298 1.1424 1.1424 1.0748 0.9013 0.9903 0.9903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2843.77270063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43131213
PAW double counting = 5723.41601298 -5661.96647797
entropy T*S EENTRO = 0.01553015
eigenvalues EBANDS = -564.13253201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40421137 eV
energy without entropy = -90.41974152 energy(sigma->0) = -90.40938809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2160455E-02 (-0.4199238E-04)
number of electron 50.0000123 magnetization
augmentation part 2.0417715 magnetization
Broyden mixing:
rms(total) = 0.46746E-02 rms(broyden)= 0.46732E-02
rms(prec ) = 0.67810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
5.0704 2.6465 2.3685 1.0706 1.0706 1.3771 1.0625 1.0625 0.9389 0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2844.32024347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44612211
PAW double counting = 5728.51534772 -5667.06902225
entropy T*S EENTRO = 0.01549609
eigenvalues EBANDS = -563.59871602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40637183 eV
energy without entropy = -90.42186792 energy(sigma->0) = -90.41153719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1315534E-02 (-0.7507271E-04)
number of electron 50.0000123 magnetization
augmentation part 2.0436717 magnetization
Broyden mixing:
rms(total) = 0.35040E-02 rms(broyden)= 0.34999E-02
rms(prec ) = 0.48961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8644
5.8466 2.9935 2.6428 1.7462 1.0186 1.0186 1.1466 1.1466 1.1136 0.9690
0.8664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2844.25821755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43265100
PAW double counting = 5723.00292840 -5661.55222048
entropy T*S EENTRO = 0.01548241
eigenvalues EBANDS = -563.65295513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40768736 eV
energy without entropy = -90.42316977 energy(sigma->0) = -90.41284816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.8424782E-03 (-0.1764411E-04)
number of electron 50.0000123 magnetization
augmentation part 2.0436567 magnetization
Broyden mixing:
rms(total) = 0.21231E-02 rms(broyden)= 0.21226E-02
rms(prec ) = 0.27083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8417
6.4359 3.0438 2.4798 2.0622 1.0025 1.0025 1.1301 1.1301 1.0029 1.0029
0.9712 0.8359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2844.32213331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43187314
PAW double counting = 5724.81273213 -5663.36231051
entropy T*S EENTRO = 0.01549347
eigenvalues EBANDS = -563.58882876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40852984 eV
energy without entropy = -90.42402331 energy(sigma->0) = -90.41369433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1603797E-03 (-0.4043177E-05)
number of electron 50.0000123 magnetization
augmentation part 2.0436283 magnetization
Broyden mixing:
rms(total) = 0.14018E-02 rms(broyden)= 0.14014E-02
rms(prec ) = 0.18461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8964
6.5962 3.2388 2.4883 2.4883 1.5811 1.0235 1.0235 1.1533 1.1533 1.0743
1.0743 0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2844.27034022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42851859
PAW double counting = 5724.04980333 -5662.59893559
entropy T*S EENTRO = 0.01548964
eigenvalues EBANDS = -563.63786996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40869022 eV
energy without entropy = -90.42417985 energy(sigma->0) = -90.41385343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2521187E-03 (-0.5816775E-05)
number of electron 50.0000123 magnetization
augmentation part 2.0431708 magnetization
Broyden mixing:
rms(total) = 0.50624E-03 rms(broyden)= 0.50514E-03
rms(prec ) = 0.69790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9274
7.2790 4.0365 2.6471 2.3308 1.6618 0.9981 0.9981 1.1142 1.1142 1.0746
1.0746 0.9481 0.8534 0.8534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2844.28661649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42981158
PAW double counting = 5726.14166210 -5664.69123522
entropy T*S EENTRO = 0.01548207
eigenvalues EBANDS = -563.62269037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40894234 eV
energy without entropy = -90.42442440 energy(sigma->0) = -90.41410303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2792449E-04 (-0.5324743E-06)
number of electron 50.0000123 magnetization
augmentation part 2.0431213 magnetization
Broyden mixing:
rms(total) = 0.55698E-03 rms(broyden)= 0.55683E-03
rms(prec ) = 0.69728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
7.4241 4.0663 2.6413 2.2339 1.9110 1.0448 1.0448 1.0951 1.0951 1.1534
1.1534 0.9657 0.9657 0.9448 0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2844.28647066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42987696
PAW double counting = 5726.29864266 -5664.84835810
entropy T*S EENTRO = 0.01548412
eigenvalues EBANDS = -563.62278923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40897026 eV
energy without entropy = -90.42445438 energy(sigma->0) = -90.41413163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3411012E-04 (-0.5591535E-06)
number of electron 50.0000123 magnetization
augmentation part 2.0431192 magnetization
Broyden mixing:
rms(total) = 0.47269E-03 rms(broyden)= 0.47257E-03
rms(prec ) = 0.59640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9731
7.7391 4.6226 2.8368 2.6313 2.0517 1.4751 1.0245 1.0245 1.1482 1.1482
1.1322 1.1322 0.9239 0.9239 0.9012 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2844.28984150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43037623
PAW double counting = 5725.83296113 -5664.38286607
entropy T*S EENTRO = 0.01548711
eigenvalues EBANDS = -563.61976527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40900437 eV
energy without entropy = -90.42449148 energy(sigma->0) = -90.41416674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2321951E-04 (-0.4400316E-06)
number of electron 50.0000123 magnetization
augmentation part 2.0431606 magnetization
Broyden mixing:
rms(total) = 0.31041E-03 rms(broyden)= 0.31034E-03
rms(prec ) = 0.39149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9247
7.7794 4.6364 2.7858 2.7858 2.1357 1.7671 1.0193 1.0193 1.0881 1.0881
1.0856 1.0856 0.9676 0.9676 0.9013 0.8595 0.7485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2844.27337160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42956432
PAW double counting = 5725.07318574 -5663.62298823
entropy T*S EENTRO = 0.01548631
eigenvalues EBANDS = -563.63554812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40902759 eV
energy without entropy = -90.42451390 energy(sigma->0) = -90.41418969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2647629E-05 (-0.3657478E-06)
number of electron 50.0000123 magnetization
augmentation part 2.0431606 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.96949280
-Hartree energ DENC = -2844.26690213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42914302
PAW double counting = 5724.87008329 -5663.41976277
entropy T*S EENTRO = 0.01548369
eigenvalues EBANDS = -563.64171933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40903024 eV
energy without entropy = -90.42451392 energy(sigma->0) = -90.41419147
--------------------------------------------------------------------------------------------------------
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 -79.6597 2 -79.7043 3 -79.6880 4 -79.6334 5 -93.1230
6 -93.1006 7 -93.0025 8 -92.8088 9 -39.6656 10 -39.6472
11 -39.6499 12 -39.6215 13 -39.6570 14 -39.6366 15 -39.7048
16 -39.7335 17 -39.8416 18 -44.0671
E-fermi : -5.7853 XC(G=0): -2.6511 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2347 2.00000
2 -24.0317 2.00000
3 -23.6864 2.00000
4 -23.3484 2.00000
5 -14.0758 2.00000
6 -13.4540 2.00000
7 -12.5894 2.00000
8 -11.5801 2.00000
9 -10.5522 2.00000
10 -9.7912 2.00000
11 -9.4496 2.00000
12 -9.3302 2.00000
13 -8.9957 2.00000
14 -8.6280 2.00000
15 -8.4704 2.00000
16 -8.2146 2.00000
17 -7.8868 2.00000
18 -7.7070 2.00000
19 -7.0998 2.00000
20 -6.9425 2.00000
21 -6.7103 2.00000
22 -6.5408 2.00000
23 -6.3360 2.00069
24 -6.2052 2.01145
25 -5.9494 1.99022
26 0.0122 0.00000
27 0.0356 0.00000
28 0.5626 0.00000
29 0.6445 0.00000
30 0.7193 0.00000
31 1.1371 0.00000
32 1.3869 0.00000
33 1.5154 0.00000
34 1.6283 0.00000
35 1.7035 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2353 2.00000
2 -24.0323 2.00000
3 -23.6868 2.00000
4 -23.3490 2.00000
5 -14.0760 2.00000
6 -13.4542 2.00000
7 -12.5899 2.00000
8 -11.5806 2.00000
9 -10.5517 2.00000
10 -9.7912 2.00000
11 -9.4517 2.00000
12 -9.3309 2.00000
13 -8.9956 2.00000
14 -8.6285 2.00000
15 -8.4702 2.00000
16 -8.2146 2.00000
17 -7.8880 2.00000
18 -7.7075 2.00000
19 -7.1024 2.00000
20 -6.9441 2.00000
21 -6.7110 2.00000
22 -6.5418 2.00000
23 -6.3380 2.00066
24 -6.2012 2.01226
25 -5.9532 1.99894
26 0.0438 0.00000
27 0.1498 0.00000
28 0.5588 0.00000
29 0.6722 0.00000
30 0.7685 0.00000
31 0.9410 0.00000
32 1.2782 0.00000
33 1.4544 0.00000
34 1.6586 0.00000
35 1.7050 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2353 2.00000
2 -24.0323 2.00000
3 -23.6868 2.00000
4 -23.3489 2.00000
5 -14.0756 2.00000
6 -13.4540 2.00000
7 -12.5914 2.00000
8 -11.5809 2.00000
9 -10.5496 2.00000
10 -9.7914 2.00000
11 -9.4497 2.00000
12 -9.3330 2.00000
13 -8.9953 2.00000
14 -8.6272 2.00000
15 -8.4745 2.00000
16 -8.2165 2.00000
17 -7.8900 2.00000
18 -7.7069 2.00000
19 -7.0987 2.00000
20 -6.9443 2.00000
21 -6.7089 2.00000
22 -6.5447 2.00000
23 -6.3337 2.00073
24 -6.2057 2.01135
25 -5.9437 1.97591
26 0.0210 0.00000
27 0.0527 0.00000
28 0.5094 0.00000
29 0.6617 0.00000
30 0.9468 0.00000
31 0.9857 0.00000
32 1.1212 0.00000
33 1.5156 0.00000
34 1.5712 0.00000
35 1.7091 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2353 2.00000
2 -24.0322 2.00000
3 -23.6868 2.00000
4 -23.3489 2.00000
5 -14.0761 2.00000
6 -13.4540 2.00000
7 -12.5899 2.00000
8 -11.5809 2.00000
9 -10.5520 2.00000
10 -9.7919 2.00000
11 -9.4512 2.00000
12 -9.3305 2.00000
13 -8.9952 2.00000
14 -8.6276 2.00000
15 -8.4708 2.00000
16 -8.2156 2.00000
17 -7.8879 2.00000
18 -7.7078 2.00000
19 -7.1017 2.00000
20 -6.9410 2.00000
21 -6.7106 2.00000
22 -6.5420 2.00000
23 -6.3379 2.00066
24 -6.2061 2.01127
25 -5.9506 1.99292
26 0.0447 0.00000
27 0.1528 0.00000
28 0.4804 0.00000
29 0.6937 0.00000
30 0.7694 0.00000
31 1.0178 0.00000
32 1.2347 0.00000
33 1.4338 0.00000
34 1.5913 0.00000
35 1.7210 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2353 2.00000
2 -24.0323 2.00000
3 -23.6869 2.00000
4 -23.3488 2.00000
5 -14.0755 2.00000
6 -13.4540 2.00000
7 -12.5915 2.00000
8 -11.5806 2.00000
9 -10.5489 2.00000
10 -9.7909 2.00000
11 -9.4513 2.00000
12 -9.3333 2.00000
13 -8.9947 2.00000
14 -8.6270 2.00000
15 -8.4740 2.00000
16 -8.2158 2.00000
17 -7.8905 2.00000
18 -7.7068 2.00000
19 -7.1006 2.00000
20 -6.9451 2.00000
21 -6.7087 2.00000
22 -6.5449 2.00000
23 -6.3351 2.00071
24 -6.2007 2.01237
25 -5.9469 1.98401
26 0.0435 0.00000
27 0.1344 0.00000
28 0.5841 0.00000
29 0.7125 0.00000
30 0.8361 0.00000
31 1.0298 0.00000
32 1.2010 0.00000
33 1.3021 0.00000
34 1.5452 0.00000
35 1.5641 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2352 2.00000
2 -24.0322 2.00000
3 -23.6868 2.00000
4 -23.3490 2.00000
5 -14.0756 2.00000
6 -13.4537 2.00000
7 -12.5916 2.00000
8 -11.5810 2.00000
9 -10.5491 2.00000
10 -9.7918 2.00000
11 -9.4508 2.00000
12 -9.3329 2.00000
13 -8.9943 2.00000
14 -8.6263 2.00000
15 -8.4746 2.00000
16 -8.2169 2.00000
17 -7.8905 2.00000
18 -7.7072 2.00000
19 -7.0997 2.00000
20 -6.9421 2.00000
21 -6.7083 2.00000
22 -6.5452 2.00000
23 -6.3350 2.00071
24 -6.2056 2.01136
25 -5.9436 1.97555
26 0.0926 0.00000
27 0.1015 0.00000
28 0.5027 0.00000
29 0.6976 0.00000
30 0.8229 0.00000
31 1.0285 0.00000
32 1.1609 0.00000
33 1.3720 0.00000
34 1.4997 0.00000
35 1.7351 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2351 2.00000
2 -24.0322 2.00000
3 -23.6867 2.00000
4 -23.3490 2.00000
5 -14.0761 2.00000
6 -13.4540 2.00000
7 -12.5900 2.00000
8 -11.5807 2.00000
9 -10.5512 2.00000
10 -9.7914 2.00000
11 -9.4527 2.00000
12 -9.3308 2.00000
13 -8.9947 2.00000
14 -8.6274 2.00000
15 -8.4703 2.00000
16 -8.2149 2.00000
17 -7.8885 2.00000
18 -7.7076 2.00000
19 -7.1036 2.00000
20 -6.9418 2.00000
21 -6.7101 2.00000
22 -6.5425 2.00000
23 -6.3393 2.00064
24 -6.2011 2.01229
25 -5.9534 1.99941
26 0.0567 0.00000
27 0.2481 0.00000
28 0.6047 0.00000
29 0.6740 0.00000
30 0.8270 0.00000
31 0.9748 0.00000
32 1.1965 0.00000
33 1.2980 0.00000
34 1.4381 0.00000
35 1.5952 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2348 2.00000
2 -24.0318 2.00000
3 -23.6864 2.00000
4 -23.3486 2.00000
5 -14.0754 2.00000
6 -13.4536 2.00000
7 -12.5913 2.00000
8 -11.5804 2.00000
9 -10.5482 2.00000
10 -9.7910 2.00000
11 -9.4520 2.00000
12 -9.3329 2.00000
13 -8.9933 2.00000
14 -8.6257 2.00000
15 -8.4736 2.00000
16 -8.2159 2.00000
17 -7.8906 2.00000
18 -7.7065 2.00000
19 -7.1011 2.00000
20 -6.9423 2.00000
21 -6.7075 2.00000
22 -6.5453 2.00000
23 -6.3358 2.00070
24 -6.2001 2.01250
25 -5.9464 1.98268
26 0.0949 0.00000
27 0.1873 0.00000
28 0.5784 0.00000
29 0.6445 0.00000
30 0.9338 0.00000
31 1.1086 0.00000
32 1.1715 0.00000
33 1.3086 0.00000
34 1.5006 0.00000
35 1.5742 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
13.674 -16.754 -0.046 -0.021 0.005 0.058 0.026 -0.006
-16.754 20.558 0.059 0.027 -0.006 -0.074 -0.034 0.007
-0.046 0.059 -10.245 0.011 -0.036 12.655 -0.014 0.048
-0.021 0.027 0.011 -10.245 0.060 -0.014 12.655 -0.080
0.005 -0.006 -0.036 0.060 -10.340 0.048 -0.080 12.782
0.058 -0.074 12.655 -0.014 0.048 -15.550 0.019 -0.065
0.026 -0.034 -0.014 12.655 -0.080 0.019 -15.551 0.108
-0.006 0.007 0.048 -0.080 12.782 -0.065 0.108 -15.721
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.161 0.072 -0.015 0.065 0.029 -0.006
0.571 0.140 0.150 0.068 -0.015 0.030 0.013 -0.003
0.161 0.150 2.270 -0.021 0.072 0.282 -0.015 0.050
0.072 0.068 -0.021 2.285 -0.119 -0.015 0.285 -0.083
-0.015 -0.015 0.072 -0.119 2.458 0.050 -0.083 0.412
0.065 0.030 0.282 -0.015 0.050 0.039 -0.004 0.014
0.029 0.013 -0.015 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.083 0.412 0.014 -0.023 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 5.68549 993.54259 -124.26063 -58.39302 -28.90691 -581.12061
Hartree 737.72493 1411.04887 695.51706 -59.92414 -15.34774 -424.64164
E(xc) -204.20587 -203.50953 -204.49968 0.07178 -0.00697 -0.28218
Local -1319.82068 -2956.50790 -1168.53375 126.68797 43.00514 995.16390
n-local 17.12831 16.43499 15.74082 0.52361 -0.48672 -0.27155
augment 7.00919 6.41546 8.32502 -0.64355 0.14097 0.37736
Kinetic 746.33636 722.15012 767.21990 -8.11718 1.55334 10.58795
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6092203 -2.8923426 -2.9581935 0.2054686 -0.0488906 -0.1867575
in kB -4.1804335 -4.6340457 -4.7395505 0.3291971 -0.0783314 -0.2992186
external PRESSURE = -4.5180099 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
-----------------------------------------------------------------------------------------------
-.322E+02 0.185E+03 0.616E+02 0.340E+02 -.204E+03 -.702E+02 -.188E+01 0.189E+02 0.861E+01 -.609E-04 -.942E-04 0.278E-03
-.586E+02 -.430E+02 0.135E+03 0.535E+02 0.387E+02 -.149E+03 0.506E+01 0.423E+01 0.142E+02 0.559E-03 0.377E-03 0.185E-03
0.140E+02 0.479E+02 -.126E+03 -.310E+00 -.487E+02 0.133E+03 -.136E+02 0.813E+00 -.752E+01 -.677E-03 -.364E-03 0.311E-04
0.112E+03 -.154E+03 0.260E+02 -.145E+03 0.156E+03 -.459E+02 0.328E+02 -.285E+01 0.201E+02 -.643E-03 0.645E-03 0.270E-03
0.116E+03 0.132E+03 -.156E+01 -.119E+03 -.134E+03 0.130E+01 0.284E+01 0.219E+01 0.272E+00 -.793E-03 -.834E-03 0.255E-04
-.163E+03 0.641E+02 0.189E+02 0.166E+03 -.649E+02 -.183E+02 -.352E+01 0.823E+00 -.629E+00 0.930E-03 -.592E-03 0.283E-03
0.796E+02 -.269E+02 -.146E+03 -.812E+02 0.281E+02 0.149E+03 0.152E+01 -.115E+01 -.309E+01 -.516E-03 0.116E-02 0.116E-03
-.209E+02 -.145E+03 0.440E+02 0.203E+02 0.148E+03 -.442E+02 0.620E+00 -.325E+01 0.206E+00 -.135E-03 0.119E-02 0.321E-04
0.119E+02 0.426E+02 -.253E+02 -.120E+02 -.453E+02 0.271E+02 0.187E+00 0.263E+01 -.178E+01 -.786E-04 -.706E-04 0.839E-05
0.443E+02 0.125E+02 0.284E+02 -.467E+02 -.123E+02 -.304E+02 0.244E+01 -.226E+00 0.200E+01 -.334E-04 -.679E-04 0.754E-04
-.336E+02 0.269E+02 0.330E+02 0.352E+02 -.285E+02 -.353E+02 -.157E+01 0.161E+01 0.229E+01 0.553E-04 -.541E-04 -.267E-05
-.419E+02 0.129E+01 -.318E+02 0.437E+02 -.775E+00 0.343E+02 -.176E+01 -.513E+00 -.255E+01 0.712E-04 -.247E-04 0.263E-04
0.479E+02 0.343E+01 -.209E+02 -.511E+02 -.395E+01 0.215E+02 0.312E+01 0.552E+00 -.523E+00 -.184E-04 0.398E-04 0.202E-04
-.129E+02 -.124E+02 -.466E+02 0.145E+02 0.130E+02 0.493E+02 -.161E+01 -.659E+00 -.263E+01 -.318E-04 0.722E-04 0.513E-04
0.300E+02 -.233E+02 0.232E+02 -.330E+02 0.239E+02 -.238E+02 0.304E+01 -.655E+00 0.601E+00 0.616E-04 0.635E-04 0.103E-04
-.246E+02 -.266E+02 0.289E+02 0.265E+02 0.280E+02 -.310E+02 -.188E+01 -.136E+01 0.210E+01 -.459E-04 0.490E-04 0.197E-04
-.216E+02 -.290E+02 -.243E+02 0.224E+02 0.301E+02 0.270E+02 -.774E+00 -.105E+01 -.269E+01 -.264E-04 0.570E-04 -.305E-04
-.650E+02 -.710E+02 -.552E+01 0.725E+02 0.762E+02 0.537E+01 -.700E+01 -.498E+01 0.128E+00 -.461E-03 -.189E-03 0.325E-04
-----------------------------------------------------------------------------------------------
-.180E+02 -.151E+02 -.290E+02 0.000E+00 -.711E-13 0.222E-13 0.180E+02 0.151E+02 0.290E+02 -.184E-02 0.136E-02 0.143E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67855 2.41231 4.72992 -0.016718 0.019482 0.003993
5.51516 4.75386 3.67387 0.019105 -0.034385 -0.017230
3.31492 3.79726 6.59012 0.043802 -0.020919 -0.014816
2.69295 6.44884 6.19421 -0.445953 -0.425242 0.116522
3.28354 2.49064 5.59616 0.001419 0.012548 0.004894
5.98401 3.31604 4.30270 -0.001051 0.007377 0.001601
2.63686 5.15219 7.22680 0.005845 0.129594 -0.037494
5.30522 6.38200 3.73864 -0.001875 0.034798 -0.021007
3.19604 1.25994 6.42538 0.007578 -0.013029 0.001522
2.13307 2.59843 4.65754 -0.004169 -0.004544 -0.019324
6.71326 2.56720 3.24680 -0.011019 -0.009073 0.033249
6.82344 3.56312 5.51006 0.018070 -0.004670 -0.013834
1.19710 4.89293 7.46737 -0.052547 0.025109 0.011740
3.39969 5.46694 8.46629 -0.014566 -0.027180 0.024703
3.88016 6.70083 3.44727 0.027533 0.024582 -0.026046
6.19839 7.02983 2.73848 0.013385 0.018255 -0.017966
5.65967 6.90557 5.09994 -0.028487 -0.019122 -0.003647
3.48883 6.98725 6.19901 0.439647 0.286418 -0.026862
-----------------------------------------------------------------------------------
total drift: -0.011939 0.017741 0.008580
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4090302370 eV
energy without entropy= -90.4245139241 energy(sigma->0) = -90.41419147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.971 0.005 4.213
2 1.232 2.981 0.005 4.217
3 1.234 2.978 0.004 4.217
4 1.246 2.948 0.011 4.204
5 0.671 0.957 0.306 1.934
6 0.671 0.957 0.308 1.936
7 0.674 0.961 0.299 1.934
8 0.687 0.979 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
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): 160.214
User time (sec): 159.346
System time (sec): 0.868
Elapsed time (sec): 160.567
Maximum memory used (kb): 896920.
Average memory used (kb): N/A
Minor page faults: 133943
Major page faults: 0
Voluntary context switches: 4006